CDK 0330161453 21 22 0 0 0 0 0 0 0 0999 V2000 5.1677 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -0.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -0.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0567 -2.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3136 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 -3.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 -4.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3270 -5.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6973 -5.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 -3.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 -2.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9108 -5.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2812 -5.2901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7540 -7.3920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9676 -8.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 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 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 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 M END > CHEMBL201666 > 16480278 > 154.0 > 154.0 > 16480278 > 2350.0 > 2350.0 $$$$ CDK 0330161453 18 19 0 0 0 0 0 0 0 0999 V2000 5.1677 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -0.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -0.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0567 -2.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3136 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 -3.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 -4.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3270 -5.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6973 -5.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9108 -5.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 -3.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 -2.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 M END > CHEMBL201960 > 16480278, 19442525 > 32.0 > 52.0, 32.0 > 16480278 > 2780.0 > 2780.0 $$$$ CDK 0330161453 22 24 0 0 0 0 0 0 0 0999 V2000 5.1677 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -0.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -0.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0567 -2.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3136 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 -3.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 -4.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3270 -5.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6973 -5.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 -3.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 -2.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9108 -5.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9108 -7.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3374 -7.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2191 -6.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3374 -5.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 18 22 2 0 0 0 0 M END > CHEMBL201976 > 16480278 > 122.0 > 122.0 > 16480278 > 2180.0 > 2180.0 $$$$ CDK 0330161453 18 19 0 0 0 0 0 0 0 0999 V2000 2.2703 -3.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0567 -2.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -0.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -0.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7406 1.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 -2.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 -3.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2244 -2.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4379 -3.7983 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3812 -1.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7515 -0.8147 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1677 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 11 18 1 0 0 0 0 M END > CHEMBL201978 > 16480278 > 55.0 > 55.0 > 16480278 > 441.0 > 441.0 $$$$ CDK 0330161453 19 20 0 0 0 0 0 0 0 0999 V2000 7.4379 -3.7983 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2244 -2.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3812 -1.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1677 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 -2.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 -3.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6973 -5.0185 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -0.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7406 1.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -0.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0567 -2.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3136 -2.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4704 -4.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 M END > CHEMBL202348 > 16480278 > 18.3 > 18.3 > 16480278 > 440.0 > 440.0 $$$$ CDK 0330161453 19 20 0 0 0 0 0 0 0 0999 V2000 5.1677 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 -2.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -0.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -0.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0567 -2.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3136 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 -3.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 -4.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3270 -5.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6973 -5.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9108 -5.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 -3.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 -2.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 M END > CHEMBL202409 > 16480278 > 5.9 > 5.9 > 16480278 > 2040.0 > 2040.0 $$$$ CDK 0330161453 18 19 0 0 0 0 0 0 0 0999 V2000 5.1677 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -0.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -0.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0567 -2.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3136 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 -3.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 -4.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3270 -5.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6973 -5.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9108 -5.9002 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 -3.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 -2.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 M END > CHEMBL202420 > 16480278 > 39.5 > 39.5 > 16480278 > 1050.0 > 1050.0 $$$$ CDK 0330161453 18 19 0 0 0 0 0 0 0 0999 V2000 5.1677 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -0.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -0.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0567 -2.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3136 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 -3.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 -4.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3270 -5.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6973 -5.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9108 -5.9002 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 -3.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 -2.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 M END > CHEMBL202479 > 16480278 > 32.0 > 32.0 > 16480278 > 197.0 > 197.0 $$$$ CDK 0330161453 18 19 0 0 0 0 0 0 0 0999 V2000 5.1677 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -0.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -0.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0567 -2.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3136 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 -3.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 -4.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3270 -5.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6973 -5.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 -3.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 -2.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL203403 > 16480278 > 63.0 > 63.0 > 16480278 > 2020.0 > 2020.0 $$$$ CDK 0330161453 19 20 0 0 0 0 0 0 0 0999 V2000 5.1677 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -0.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -0.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0567 -2.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3136 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 -3.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 -4.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3270 -5.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6973 -5.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9108 -5.9002 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 -3.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2244 -2.9166 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 -2.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 12 19 1 0 0 0 0 M END > CHEMBL203488 > 16480278 > 43.0 > 43.0 > 16480278 > 600.0 > 600.0 $$$$ CDK 0330161453 18 19 0 0 0 0 0 0 0 0999 V2000 5.1677 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -0.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -0.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0567 -2.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3136 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 -3.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 -4.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3270 -5.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6973 -5.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 -3.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2244 -2.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 -2.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 12 18 1 0 0 0 0 M END > CHEMBL204254 > 16480278 > 62.9 > 62.9 > 16480278 > 4400.0 > 4400.0 $$$$ CDK 0330161453 20 21 0 0 0 0 0 0 0 0999 V2000 6.4952 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 13 20 1 0 0 0 0 M END > CHEMBL204288 > 16480278 > 666.0 > 666.0 > 16480278 > 10000.0 > 10000.0 $$$$ CDK 0330161453 20 21 0 0 0 0 0 0 0 0999 V2000 5.1677 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -0.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -0.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0567 -2.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3136 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 -3.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 -4.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3270 -5.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6973 -5.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 -3.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 -2.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9108 -5.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1244 -6.7819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3379 -7.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 3 0 0 0 0 19 20 1 0 0 0 0 M END > CHEMBL204538 > 16480278 > 11.8 > 11.8 > 16480278 > 3300.0 > 3300.0 $$$$ CDK 0330161453 21 23 0 0 0 0 0 0 0 0999 V2000 2.5981 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9684 -5.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9721 -3.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2221 -2.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7549 -3.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 12 21 1 0 0 0 0 M END > CHEMBL204759 > 16480278 > 40.0 > 40.0 > 16480278 > 46.0 > 46.0 $$$$ CDK 0330161453 19 19 0 0 0 0 0 0 0 0999 V2000 9.0933 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 12 19 1 0 0 0 0 M END > CHEMBL205028 > 16480278 > 1190.0 > 1190.0 > 16480278 > 10000.0 > 10000.0 $$$$ CDK 0330161453 22 24 0 0 0 0 0 0 0 0999 V2000 5.1677 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -0.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -0.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0567 -2.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3136 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 -3.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 -4.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3270 -5.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6973 -5.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 -3.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 -2.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9108 -5.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9108 -7.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3374 -7.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2191 -6.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3374 -5.4366 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 18 22 1 0 0 0 0 M END > CHEMBL369997 > 16480278 > 539.0 > 539.0 > 16480278 > 1960.0 > 1960.0 $$$$ CDK 0330161453 18 19 0 0 0 0 0 0 0 0999 V2000 5.1677 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -0.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -0.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0567 -2.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3136 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 -3.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 -4.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3270 -5.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6973 -5.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9108 -5.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 -3.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 -2.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 1 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 M END > CHEMBL372312 > 16480278 > 16.3 > 16.3 > 16480278 > 1070.0 > 1070.0 $$$$ CDK 0330161453 20 21 0 0 0 0 0 0 0 0999 V2000 5.1677 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -0.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -0.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0567 -2.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3136 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 -3.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 -4.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3270 -5.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6973 -5.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 -3.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 -2.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9108 -5.9002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7540 -7.3920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2812 -5.2901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M CHG 1 18 1 M CHG 1 20 -1 M END > CHEMBL379446 > 16480278 > 1110.0 > 1110.0 > 16480278 > 1110.0 > 1110.0 $$$$ CDK 0330161453 19 20 0 0 0 0 0 0 0 0999 V2000 5.1677 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -0.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -0.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0567 -2.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3136 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 -3.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 -4.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3270 -5.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6973 -5.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9108 -5.9002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7540 -7.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 -3.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 -2.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 12 19 1 0 0 0 0 M END > CHEMBL381127 > 16480278 > 283.0 > 283.0 > 16480278 > 2430.0 > 2430.0 $$$$ CDK 0330161453 18 19 0 0 0 0 0 0 0 0999 V2000 5.1677 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -0.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -0.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0567 -2.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3136 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 -3.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 -4.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3270 -5.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6973 -5.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 -3.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2244 -2.9166 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 -2.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 12 18 1 0 0 0 0 M END > CHEMBL426304 > 16480278 > 52.0 > 52.0 > 16480278 > 1070.0 > 1070.0 $$$$ CDK 0330161453 16 16 0 0 0 0 0 0 0 0999 V2000 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1603 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 10 16 1 0 0 0 0 M END > CHEMBL565396 > 19821577, 20158204 > 511.0 > 950.0, 511.0 > 20158204 > 100.0 > 100.0 $$$$ CDK 0330161453 19 19 0 0 0 0 0 0 0 0999 V2000 3.8971 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1603 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 13 19 1 0 0 0 0 M END > CHEMBL565594 > 19821577 > 440.0 > 440.0 > 19821577 > 10000.0 > 10000.0 $$$$ CDK 0330161453 17 17 0 0 0 0 0 0 0 0999 V2000 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1603 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 10 17 1 0 0 0 0 M END > CHEMBL565844 > 19821577, 20158204 > 410.0 > 650.0, 410.0 > 19821577, 20158204 > 100.0 > 400.0, 100.0 $$$$ CDK 0330161453 17 17 0 0 0 0 0 0 0 0999 V2000 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1603 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 2.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 10 17 1 0 0 0 0 M END > CHEMBL565845 > 19821577, 20158204 > 950.0 > 950.0, 2810.0 > 19821577, 20158204 > 100.0 > 473.0, 100.0 $$$$ CDK 0330161453 16 16 0 0 0 0 0 0 0 0999 V2000 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1209 -4.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 -5.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 M END > CHEMBL566000 > 19821577, 20158204 > 1090.0 > 2319.0, 1090.0 > 20158204 > 9800.0 > 9800.0 $$$$ CDK 0330161453 16 16 0 0 0 0 0 0 0 0999 V2000 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1209 -4.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 -5.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 2.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 M END > CHEMBL566001 > 19821577, 20158204 > 689.0 > 1295.0, 689.0 > 19821577, 20158204 > 2520.0 > 2520.0, 4508.0 $$$$ CDK 0330161453 19 19 0 0 0 0 0 0 0 0999 V2000 5.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1603 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 12 19 1 0 0 0 0 M END > CHEMBL566050 > 19821577, 20158204 > 31.0 > 84.0, 31.0 > 19821577, 20158204 > 1580.0 > 1580.0, 2300.0 $$$$ CDK 0330161453 16 16 0 0 0 0 0 0 0 0999 V2000 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1209 -4.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 -5.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 M END > CHEMBL566207 > 20158204 > 1950.0 > 1950.0 > 20158204 > 100.0 > 100.0 $$$$ CDK 0330161453 18 18 0 0 0 0 0 0 0 0999 V2000 3.8971 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1603 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 11 18 1 0 0 0 0 M END > CHEMBL566208 > 19821577, 20158204 > 118.0 > 175.0, 118.0 > 19821577, 20158204 > 790.0 > 790.0, 1090.0 $$$$ CDK 0330161453 16 17 0 0 0 0 0 0 0 0999 V2000 2.8978 0.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5095 -0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0607 -1.0607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1820 -3.1820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0191 -1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0798 -2.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5286 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9169 -0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8562 0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2444 1.9411 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4073 0.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 10 16 1 0 0 0 0 M END > CHEMBL566418 > 19821577 > 258.0 > 258.0 > 19821577 > 185.0 > 185.0 $$$$ CDK 0330161453 17 18 0 0 0 0 0 0 0 0999 V2000 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 11 17 1 0 0 0 0 M END > CHEMBL566420 > 19821577, 20158204 > 852.0 > 1033.0, 852.0 > 19821577, 20158204 > 100.0 > 970.0, 100.0 $$$$ CDK 0330161453 17 18 0 0 0 0 0 0 0 0999 V2000 2.7406 1.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -0.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -0.8817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 -2.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1677 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3812 -1.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7515 -0.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9083 0.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6948 1.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8516 3.0505 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3245 0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 11 17 1 0 0 0 0 M END > CHEMBL566618 > 19821577, 20158204 > 100.0 > 980.0, 100.0 > 20158204 > 100.0 > 100.0 $$$$ CDK 0330161453 14 14 0 0 0 0 0 0 0 0999 V2000 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 8 14 1 0 0 0 0 M END > CHEMBL566830 > 19821577, 20158204 > 1534.0 > 1534.0, 1750.0 > 20158204 > 100.0 > 100.0 $$$$ CDK 0330161453 16 16 0 0 0 0 0 0 0 0999 V2000 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1603 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 10 16 1 0 0 0 0 M END > CHEMBL566832 > 20158204 > 1470.0 > 1470.0 > 20158204 > 100.0 > 100.0 $$$$ CDK 0330161453 17 17 0 0 0 0 0 0 0 0999 V2000 3.8971 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1603 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 11 17 1 0 0 0 0 M END > CHEMBL566886 > 19821577, 20158204 > 31.0 > 31.0, 209.0 > 20158204 > 16000.0 > 16000.0 $$$$ CDK 0330161453 23 24 0 0 0 0 0 0 0 0999 V2000 3.8971 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3743 -5.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4101 -3.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0933 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 17 23 1 0 0 0 0 M END > CHEMBL567479 > 19821577 > 10000.0 > 10000.0 > 19821577 > 10000.0 > 10000.0 $$$$ CDK 0330161453 17 17 0 0 0 0 0 0 0 0999 V2000 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1603 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 10 17 1 0 0 0 0 M END > CHEMBL568140 > 19821577, 20158204 > 271.0 > 271.0, 463.0 > 19821577, 20158204 > 8800.0 > 10000.0, 8800.0 $$$$ CDK 0330161453 18 18 0 0 0 0 0 0 0 0999 V2000 3.8971 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1603 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 12 18 1 0 0 0 0 M END > CHEMBL569465 > 19821577, 20158204 > 33.0 > 33.0, 56.0 > 20158204 > 100.0 > 100.0 $$$$ CDK 0330161453 15 16 0 0 0 0 0 0 0 0999 V2000 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -9.0933 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 9 15 1 0 0 0 0 M END > CHEMBL569700 > 19821577 > 265.0 > 265.0 > 19821577 > 3180.0 > 3180.0 $$$$ CDK 0330161453 16 16 0 0 0 0 0 0 0 0999 V2000 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1603 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 10 16 1 0 0 0 0 M END > CHEMBL576063 > 19821577, 20158204 > 1460.0 > 1460.0, 2320.0 > 20158204 > 100.0 > 100.0 $$$$ CDK 0330161453 17 17 0 0 0 0 0 0 0 0999 V2000 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1603 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 10 17 1 0 0 0 0 M END > CHEMBL578610 > 20158204 > 7978.0 > 7978.0 > 20158204 > 100.0 > 100.0 $$$$ CDK 0330161453 17 17 0 0 0 0 0 0 0 0999 V2000 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1209 -4.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 -5.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 10 17 1 0 0 0 0 M END > CHEMBL578611 > 20158204 > 100.0 > 100.0 > 20158204 > 100.0 > 100.0 $$$$ CDK 0330161453 17 17 0 0 0 0 0 0 0 0999 V2000 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1603 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 11 17 1 0 0 0 0 M END > CHEMBL578612 > 19821577, 20158204 > 2060.0 > 2060.0, 6000.0 > 20158204 > 100.0 > 100.0 $$$$ CDK 0330161453 18 19 0 0 0 0 0 0 0 0999 V2000 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4952 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0933 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0933 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4952 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 M END > CHEMBL580143 > 20158204 > 452.0 > 452.0 > 20158204 > 100.0 > 100.0 $$$$ CDK 0330161453 18 19 0 0 0 0 0 0 0 0999 V2000 10.3354 -1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9651 -1.6964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7515 -0.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9083 0.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6948 1.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3245 0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1677 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3812 -1.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 -2.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -0.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7406 1.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -0.8817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 M END > CHEMBL589250 > 20158204 > 2270.0 > 2270.0 > 20158204 > 6900.0 > 6900.0 $$$$ CDK 0330161453 17 18 0 0 0 0 0 0 0 0999 V2000 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 11 17 1 0 0 0 0 M END > CHEMBL589494 > 20158204 > 414.0 > 414.0 > 20158204 > 100.0 > 100.0 $$$$ CDK 0330161453 17 18 0 0 0 0 0 0 0 0999 V2000 2.7406 1.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -0.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -0.8817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 -2.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1677 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3812 -1.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7515 -0.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9083 0.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6948 1.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8516 3.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3245 0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 11 17 1 0 0 0 0 M END > CHEMBL592854 > 20158204 > 842.0 > 842.0 > 20158204 > 100.0 > 100.0 $$$$ CDK 0330161453 19 20 0 0 0 0 0 0 0 0999 V2000 2.7406 1.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -0.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -0.8817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 -2.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1677 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3812 -1.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7515 -0.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9083 0.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6948 1.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3245 0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8516 3.0505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2219 3.6606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6381 3.9322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M CHG 1 17 1 M CHG 1 19 -1 M END > CHEMBL596775 > 20158204 > 100.0 > 100.0 > 20158204 > 100.0 > 100.0 $$$$ CDK 0330161453 18 18 0 0 0 0 0 0 0 0999 V2000 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1603 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M CHG 1 16 1 M CHG 1 18 -1 M END > CHEMBL598026 > 20158204 > 100.0 > 100.0 > 20158204 > 100.0 > 100.0 $$$$ CDK 0330161453 17 18 0 0 0 0 0 0 0 0999 V2000 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 11 17 1 0 0 0 0 M END > CHEMBL599028 > 20158204 > 156.0 > 156.0 > 20158204 > 100.0 > 100.0 $$$$ CDK 0330161453 17 18 0 0 0 0 0 0 0 0999 V2000 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 11 17 1 0 0 0 0 M END > CHEMBL599230 > 20158204 > 750.0 > 750.0 > 20158204 > 100.0 > 100.0 $$$$ CDK 0330161453 19 20 0 0 0 0 0 0 0 0999 V2000 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M CHG 1 17 1 M CHG 1 19 -1 M END > CHEMBL599233 > 20158204 > 10000.0 > 10000.0 > 20158204 > 100.0 > 100.0 $$$$ CDK 0330161453 17 18 0 0 0 0 0 0 0 0999 V2000 2.7406 1.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -0.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -0.8817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 -2.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1677 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3812 -1.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7515 -0.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9083 0.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6948 1.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8516 3.0505 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.3245 0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 11 17 1 0 0 0 0 M END > CHEMBL599846 > 20158204 > 845.0 > 845.0 > 20158204 > 100.0 > 100.0 $$$$ CDK 0330161453 17 17 0 0 0 0 0 0 0 0999 V2000 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4952 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0933 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8300 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7584 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 M END > CHEMBL603620 > 20158204 > 3620.0 > 3620.0 > 20158204 > 100.0 > 100.0 $$$$ CDK 0330161453 17 18 0 0 0 0 0 0 0 0999 V2000 2.7406 1.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -0.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -0.8817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 -2.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1677 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3812 -1.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7515 -0.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9083 0.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6948 1.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8516 3.0505 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3245 0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 11 17 1 0 0 0 0 M END > CHEMBL605501 > 20158204 > 693.0 > 693.0 > 20158204 > 100.0 > 100.0 $$$$ CDK 0330161453 16 16 0 0 0 0 0 0 0 0999 V2000 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1603 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 10 16 1 0 0 0 0 M END > CHEMBL894 > 19442525, 19821577, 20158204, 20509659, 21058665, 12723940, > 658.0 > 1567.0, 945.0, 658.0, 660.0, 658.0, 2900.0, 1033.8 > 20158204, 20509659, 21058665, 12723940 > 100.0 > 100.0, 100000.0, 100000.0, 47000.0 $$$$