ZINC00000079 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.1213 -4.8521 3.6453 C 0 0 0 0 0 0 2.0603 -5.2260 2.7779 O 0 0 0 0 0 0 1.6559 -4.3228 1.8141 C 0 0 0 0 0 0 1.2608 -4.8877 0.5859 C 0 0 0 0 0 0 0.8500 -4.0814 -0.4872 C 0 0 0 0 0 0 0.7863 -2.6813 -0.3357 C 0 0 0 0 0 0 1.1270 -2.1016 0.9087 C 0 0 0 0 0 0 1.5914 -2.9096 1.9759 C 0 0 0 0 0 0 1.9690 -2.3071 3.1458 O 0 0 0 0 0 0 0.9906 -0.6012 1.0733 C 0 0 2 0 0 0 0.6242 -0.3949 2.0808 H 0 0 0 0 0 0 -0.0385 -0.0440 0.0726 C 0 0 1 0 0 0 -1.0309 -0.3968 0.3579 H 0 0 0 0 0 0 -0.0501 1.4942 0.0431 C 0 0 2 0 0 0 -0.5610 1.8366 -0.8585 H 0 0 0 0 0 0 1.3621 2.1116 0.0972 C 0 0 2 0 0 0 1.8361 1.9892 -0.8787 H 0 0 0 0 0 0 2.2376 1.4247 1.1764 C 0 0 1 0 0 0 1.8170 1.6137 2.1668 H 0 0 0 0 0 0 2.2527 0.0295 0.9034 O 0 0 0 0 0 0 3.7126 1.8623 1.1517 C 0 0 0 0 0 0 4.3410 1.4611 2.3551 O 0 0 0 0 0 0 1.1875 3.4999 0.3716 O 0 0 0 0 0 0 -0.7822 2.0172 1.1322 O 0 0 0 0 0 0 0.1779 -0.5302 -1.2457 O 0 0 0 0 0 0 0.4034 -1.8384 -1.5062 C 0 0 0 0 0 0 0.3290 -2.2759 -2.6515 O 0 0 0 0 0 0 1.3078 -6.2411 0.4453 O 0 0 0 0 0 0 3.8745 -4.2459 3.1395 H 0 0 0 0 0 0 2.7457 -4.3120 4.5146 H 0 0 0 0 0 0 3.6165 -5.7506 4.0128 H 0 0 0 0 0 0 0.5864 -4.5437 -1.4287 H 0 0 0 0 0 0 2.2538 -1.4113 3.0225 H 0 0 0 0 0 0 4.2308 1.4397 0.2895 H 0 0 0 0 0 0 3.7921 2.9472 1.0803 H 0 0 0 0 0 0 5.2744 1.5947 2.2793 H 0 0 0 0 0 0 2.0167 3.9446 0.2727 H 0 0 0 0 0 0 -0.4666 2.9159 1.1976 H 0 0 0 0 0 0 1.5879 -6.6166 1.2699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 26 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 39 1 0 0 0 M END > ZINC00000079 > 10_R_20_12_7_11 > 12_S_25_14_10_13 > 14_R_24_16_12_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 27.5557 > 0.000118359 > 1 > 10_R_20_12_7_11 > 12_S_25_14_10_13 > 14_R_24_16_12_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 10_R_20_12_7_11 > 12_S_25_14_10_13 > 14_R_24_16_12_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC00000079-0 $$$$ ZINC00000686 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -6.0123 -4.6258 3.2138 C 0 0 0 0 0 0 -5.3812 -4.0906 1.9206 C 0 0 0 0 0 0 -6.1207 -2.8758 1.3318 C 0 0 2 0 0 0 -7.1478 -3.1564 1.0924 H 0 0 0 0 0 0 -5.4825 -2.4279 0.0982 N 0 0 0 0 0 0 -4.5678 -1.4412 0.0547 C 0 0 0 0 0 0 -3.7395 -1.2823 -1.0743 C 0 0 0 0 0 0 -2.7721 -0.2567 -1.1119 C 0 0 0 0 0 0 -2.6429 0.6196 -0.0058 C 0 0 0 0 0 0 -3.4748 0.4622 1.1215 C 0 0 0 0 0 0 -4.4407 -0.5659 1.1566 C 0 0 0 0 0 0 -5.3585 -0.7148 2.3357 C 0 0 0 0 0 0 -5.3738 0.0940 3.2603 O 0 0 0 0 0 0 -6.1720 -1.7769 2.2992 N 0 0 0 0 0 0 -1.4309 1.9523 0.0222 S 0 0 0 0 0 0 -1.3858 2.5559 1.3605 O 0 0 0 0 0 0 -1.6253 2.7872 -1.1697 O 0 0 0 0 0 0 0.0590 1.1598 -0.1928 N 0 0 0 0 0 0 -1.7753 -0.1279 -2.5208 Cl 0 0 0 0 0 0 -5.9635 -3.8922 4.0189 H 0 0 0 0 0 0 -7.0584 -4.8932 3.0624 H 0 0 0 0 0 0 -5.4889 -5.5187 3.5565 H 0 0 0 0 0 0 -5.3629 -4.8934 1.1822 H 0 0 0 0 0 0 -4.3380 -3.8345 2.1131 H 0 0 0 0 0 0 -5.5621 -3.0426 -0.7014 H 0 0 0 0 0 0 -3.8332 -1.9480 -1.9195 H 0 0 0 0 0 0 -3.3756 1.1397 1.9582 H 0 0 0 0 0 0 -6.8133 -1.8636 3.0720 H 0 0 0 0 0 0 0.1359 0.8845 -1.1707 H 0 0 0 0 0 0 0.8001 1.8124 0.0525 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00000686 > 3_R_14_5_2_4 > -34.1171 > 8.43639e-05 > 1 > 3_R_14_5_2_4 > 3_R_14_5_2_4 > ZINC00000686-1 $$$$ ZINC00000884 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.7990 0.5229 -0.1226 C 0 0 0 0 0 0 -1.1831 1.1410 1.0957 O 0 0 0 0 0 0 -0.3856 0.9494 2.2080 C 0 0 0 0 0 0 0.8275 0.2191 2.1956 C 0 0 0 0 0 0 1.5898 0.0797 3.3730 C 0 0 0 0 0 0 1.1492 0.6764 4.5714 C 0 0 0 0 0 0 -0.0576 1.4147 4.6075 C 0 0 0 0 0 0 -0.8154 1.5313 3.4214 C 0 0 0 0 0 0 -1.9637 2.2206 3.4451 N 0 0 0 0 0 0 -0.5447 2.0422 5.7382 O 0 0 0 0 0 0 0.2162 1.9554 6.9335 C 0 0 0 0 0 0 2.8914 -0.7000 3.3557 C 0 0 0 0 0 0 4.0778 0.1644 3.7518 C 0 0 0 0 0 0 4.5904 1.1211 2.8576 C 0 0 0 0 0 0 5.6367 1.9060 3.1688 N 0 0 0 0 0 0 6.1512 1.7304 4.3680 C 0 0 0 0 0 0 5.7609 0.8821 5.3038 N 0 0 0 0 0 0 4.7245 0.0958 4.9953 C 0 0 0 0 0 0 4.3453 -0.7452 5.9604 N 0 0 0 0 0 0 7.2082 2.5223 4.6790 N 0 0 0 0 0 0 -0.7488 -0.5621 -0.0209 H 0 0 0 0 0 0 0.1620 0.8997 -0.4748 H 0 0 0 0 0 0 -1.5411 0.7475 -0.8886 H 0 0 0 0 0 0 1.1898 -0.2398 1.2894 H 0 0 0 0 0 0 1.7599 0.5609 5.4533 H 0 0 0 0 0 0 -2.3307 2.5201 2.5542 H 0 0 0 0 0 0 -2.1018 2.8396 4.2302 H 0 0 0 0 0 0 0.3196 0.9216 7.2658 H 0 0 0 0 0 0 1.2060 2.3969 6.8095 H 0 0 0 0 0 0 -0.2930 2.5058 7.7244 H 0 0 0 0 0 0 2.7940 -1.5638 4.0129 H 0 0 0 0 0 0 3.0750 -1.1040 2.3593 H 0 0 0 0 0 0 4.1567 1.2568 1.8778 H 0 0 0 0 0 0 3.7257 -1.5142 5.7693 H 0 0 0 0 0 0 4.9498 -0.8315 6.7629 H 0 0 0 0 0 0 7.3484 3.3272 4.0923 H 0 0 0 0 0 0 7.4440 2.5886 5.6543 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00000884 > -148.729 > 6.02085e-05 > 1 > ZINC00000884-2 $$$$ ZINC00000884 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.1306 0.0988 -0.0290 C 0 0 0 0 0 0 -0.6495 0.9882 0.9479 O 0 0 0 0 0 0 -0.1349 0.9335 2.2281 C 0 0 0 0 0 0 0.9957 0.1645 2.5926 C 0 0 0 0 0 0 1.4634 0.1700 3.9226 C 0 0 0 0 0 0 0.7898 0.9225 4.9062 C 0 0 0 0 0 0 -0.3428 1.6985 4.5631 C 0 0 0 0 0 0 -0.7777 1.7073 3.2195 C 0 0 0 0 0 0 -1.8267 2.4645 2.8780 N 0 0 0 0 0 0 -1.0516 2.4678 5.4644 O 0 0 0 0 0 0 -0.7438 2.3492 6.8450 C 0 0 0 0 0 0 2.7217 -0.5963 4.2858 C 0 0 0 0 0 0 4.0063 0.2193 4.1386 C 0 0 0 0 0 0 4.0016 1.5543 3.6951 C 0 0 0 0 0 0 6.3134 1.6459 3.8863 C 0 0 0 0 0 0 6.3864 0.3915 4.3091 N 0 0 0 0 0 0 5.2614 -0.3217 4.4375 C 0 0 0 0 0 0 5.4171 -1.5772 4.8686 N 0 0 0 0 0 0 7.4862 2.3382 3.7667 N 0 0 0 0 0 0 -0.2211 -0.9412 0.2880 H 0 0 0 0 0 0 0.9130 0.3204 -0.2549 H 0 0 0 0 0 0 -0.6975 0.2111 -0.9533 H 0 0 0 0 0 0 1.5237 -0.4244 1.8585 H 0 0 0 0 0 0 1.1624 0.9060 5.9188 H 0 0 0 0 0 0 -2.2805 2.2514 2.0008 H 0 0 0 0 0 0 -2.4254 2.7839 3.6265 H 0 0 0 0 0 0 -0.8372 1.3182 7.1889 H 0 0 0 0 0 0 0.2604 2.7151 7.0619 H 0 0 0 0 0 0 -1.4447 2.9528 7.4218 H 0 0 0 0 0 0 2.6388 -0.9498 5.3150 H 0 0 0 0 0 0 2.7905 -1.4871 3.6591 H 0 0 0 0 0 0 3.1063 2.1026 3.4263 H 0 0 0 0 0 0 4.6430 -2.2104 4.9976 H 0 0 0 0 0 0 6.3362 -1.9419 5.0711 H 0 0 0 0 0 0 7.5061 3.3133 3.5171 H 0 0 0 0 0 0 8.3476 1.8909 4.0445 H 0 0 0 0 0 0 5.1635 2.2391 3.5798 N 0 3 0 0 0 0 5.1103 3.2063 3.2494 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 32 1 0 0 0 14 37 2 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC00000884 > -94.4274 > 8.40324e-05 > 1 > ZINC00000884-3 $$$$ ZINC00000897 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.3499 5.1120 -4.2461 C 0 0 0 0 0 0 0.4868 6.2318 -4.2276 C 0 0 0 0 0 0 -0.1187 7.0308 -5.3207 C 0 0 0 0 0 0 0.0784 6.8069 -6.5108 O 0 0 0 0 0 0 -0.9015 8.0205 -4.8570 N 0 0 0 0 0 0 -1.3484 8.6050 -5.5449 H 0 0 0 0 0 0 -1.1130 8.2614 -3.4828 C 0 0 0 0 0 0 -0.5814 7.5641 -2.5114 N 0 0 0 0 0 0 0.2360 6.5255 -2.9315 C 0 0 0 0 0 0 0.9375 5.6065 -2.1754 N 0 0 0 0 0 0 1.6167 4.7390 -2.9919 N 0 0 0 0 0 0 0.9791 5.4620 -0.6820 C 0 0 2 0 0 0 0.4412 6.3324 -0.3047 H 0 0 0 0 0 0 2.4289 5.3701 -0.2007 C 0 0 2 0 0 0 3.1010 5.8982 -0.8794 H 0 0 0 0 0 0 2.6962 3.8699 -0.1685 C 0 0 2 0 0 0 3.1603 3.5601 -1.1067 H 0 0 0 0 0 0 1.2959 3.2421 -0.0273 C 0 0 1 0 0 0 1.1277 2.9611 1.0140 H 0 0 0 0 0 0 0.3498 4.2581 -0.3523 O 0 0 0 0 0 0 1.0489 2.0410 -0.9529 C 0 0 0 0 0 0 -0.1447 1.4049 -0.5499 O 0 0 0 0 0 0 3.5509 3.5578 0.9337 O 0 0 0 0 0 0 2.6031 5.8870 1.1028 O 0 0 0 0 0 0 1.7727 4.5777 -5.0849 H 0 0 0 0 0 0 -1.7778 9.1057 -3.2934 H 0 0 0 0 0 0 1.8653 1.3223 -0.8773 H 0 0 0 0 0 0 0.9780 2.3456 -1.9972 H 0 0 0 0 0 0 -0.8150 2.0749 -0.5195 H 0 0 0 0 0 0 3.6713 2.6190 0.9627 H 0 0 0 0 0 0 3.1087 5.1919 1.5245 H 0 0 0 0 0 0 1 11 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 24 31 1 0 0 0 M END > ZINC00000897 > 12_S_20_10_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 18.7801 > 7.82089e-05 > 1 > 12_S_20_10_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_10_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC00000897-4 $$$$ ZINC00000897 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.4718 5.0766 -4.2507 C 0 0 0 0 0 0 0.5576 6.1553 -4.2645 C 0 0 0 0 0 0 -0.0862 6.9346 -5.3707 C 0 0 0 0 0 0 0.1891 6.6611 -6.5369 O 0 0 0 0 0 0 -0.9826 7.9489 -4.9740 N 0 0 0 0 0 0 -0.8428 7.6329 -1.6879 H 0 0 0 0 0 0 -1.2091 8.1589 -3.7012 C 0 0 0 0 0 0 -0.6209 7.4474 -2.6543 N 0 0 0 0 0 0 0.2663 6.4446 -2.9899 C 0 0 0 0 0 0 0.9914 5.5805 -2.1929 N 0 0 0 0 0 0 1.7256 4.7326 -2.9829 N 0 0 0 0 0 0 1.0105 5.4597 -0.6984 C 0 0 2 0 0 0 0.4861 6.3456 -0.3420 H 0 0 0 0 0 0 2.4473 5.3517 -0.1871 C 0 0 2 0 0 0 3.1450 5.8506 -0.8624 H 0 0 0 0 0 0 2.6868 3.8479 -0.1109 C 0 0 2 0 0 0 3.1844 3.5096 -1.0219 H 0 0 0 0 0 0 1.2723 3.2425 -0.0125 C 0 0 1 0 0 0 1.0712 2.9558 1.0215 H 0 0 0 0 0 0 0.3517 4.2771 -0.3558 O 0 0 0 0 0 0 1.0337 2.0496 -0.9518 C 0 0 0 0 0 0 -0.1722 1.4182 -0.5791 O 0 0 0 0 0 0 3.4916 3.5512 1.0317 O 0 0 0 0 0 0 2.5956 5.9038 1.1040 O 0 0 0 0 0 0 1.9377 4.5507 -5.0718 H 0 0 0 0 0 0 -1.9025 8.9372 -3.3772 H 0 0 0 0 0 0 1.8421 1.3233 -0.8629 H 0 0 0 0 0 0 0.9886 2.3601 -1.9957 H 0 0 0 0 0 0 -0.8466 2.0841 -0.5736 H 0 0 0 0 0 0 3.6069 2.6124 1.0836 H 0 0 0 0 0 0 3.0790 5.2141 1.5607 H 0 0 0 0 0 0 1 11 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 9 2 0 0 0 3 5 1 0 0 0 3 4 2 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 24 31 1 0 0 0 M END > ZINC00000897 > 12_S_20_10_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 24.838 > 7.84018e-05 > 1 > 12_S_20_10_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_10_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC00000897-5 $$$$ ZINC00000897 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.0932 4.9477 -4.3373 C 0 0 0 0 0 0 0.4068 6.2055 -4.3624 C 0 0 0 0 0 0 -0.0722 7.1494 -5.2852 C 0 0 0 0 0 0 0.0715 6.9784 -6.6280 O 0 0 0 0 0 0 -0.6859 8.2505 -4.8323 N 0 0 0 0 0 0 0.4671 6.1569 -6.8610 H 0 0 0 0 0 0 -0.8329 8.4282 -3.5235 C 0 0 0 0 0 0 -0.4410 7.6342 -2.5332 N 0 0 0 0 0 0 0.1763 6.5250 -3.0069 C 0 0 0 0 0 0 0.7208 5.4712 -2.2982 N 0 0 0 0 0 0 1.2838 4.5254 -3.1089 N 0 0 0 0 0 0 0.7463 5.3173 -0.8077 C 0 0 2 0 0 0 0.0804 6.0973 -0.4334 H 0 0 0 0 0 0 2.1892 5.4348 -0.3115 C 0 0 2 0 0 0 2.7984 6.0262 -0.9974 H 0 0 0 0 0 0 2.6502 3.9861 -0.2279 C 0 0 2 0 0 0 3.1105 3.6933 -1.1734 H 0 0 0 0 0 0 1.3437 3.2058 -0.0030 C 0 0 1 0 0 0 1.1807 3.0691 1.0679 H 0 0 0 0 0 0 0.2918 4.0283 -0.5010 O 0 0 0 0 0 0 1.2841 1.8642 -0.7467 C 0 0 0 0 0 0 0.1639 1.1428 -0.2838 O 0 0 0 0 0 0 3.5767 3.8402 0.8488 O 0 0 0 0 0 0 2.2761 6.0066 0.9753 O 0 0 0 0 0 0 1.4514 4.3527 -5.1653 H 0 0 0 0 0 0 -1.3358 9.3369 -3.2266 H 0 0 0 0 0 0 2.1797 1.2740 -0.5504 H 0 0 0 0 0 0 1.2184 2.0123 -1.8253 H 0 0 0 0 0 0 -0.5837 1.7236 -0.3425 H 0 0 0 0 0 0 3.7936 2.9230 0.9415 H 0 0 0 0 0 0 2.8999 5.4300 1.4151 H 0 0 0 0 0 0 1 11 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 5 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 5 7 2 0 0 0 7 26 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 24 31 1 0 0 0 M END > ZINC00000897 > 12_S_20_10_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > -60.69 > 6.3018e-05 > 1 > 12_S_20_10_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_10_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC00000897-6 $$$$ ZINC00001253 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 2.4537 0.1184 -0.4773 C 0 0 0 0 0 0 1.3728 -0.5660 -0.6834 N 0 0 0 0 0 0 0.1801 0.0300 -0.2793 C 0 0 0 0 0 0 0.0172 1.1928 0.2673 N 0 0 0 0 0 0 1.1520 1.9755 0.5001 C 0 0 0 0 0 0 1.0914 3.0968 1.0055 O 0 0 0 0 0 0 2.4083 1.4386 0.1182 N 0 0 0 0 0 0 3.6557 2.2652 0.3554 C 0 0 2 0 0 0 3.5475 2.6821 1.3592 H 0 0 0 0 0 0 3.8231 3.3282 -0.7387 C 0 0 0 0 0 0 4.8769 2.7033 -1.6294 C 0 0 2 0 0 0 4.4124 1.9900 -2.3125 H 0 0 0 0 0 0 5.7488 1.9692 -0.6047 C 0 0 1 0 0 0 6.3817 2.6861 -0.0774 H 0 0 0 0 0 0 4.7832 1.4391 0.3023 O 0 0 0 0 0 0 6.5857 0.8282 -1.2064 C 0 0 0 0 0 0 7.5749 0.3996 -0.2881 O 0 0 0 0 0 0 5.5791 3.6951 -2.3540 O 0 0 0 0 0 0 -0.9472 -0.7125 -0.4922 N 0 0 0 0 0 0 3.4465 -0.2477 -0.7406 H 0 0 0 0 0 0 2.8869 3.5581 -1.2484 H 0 0 0 0 0 0 4.1993 4.2376 -0.2671 H 0 0 0 0 0 0 5.9500 -0.0075 -1.5002 H 0 0 0 0 0 0 7.0923 1.1828 -2.1053 H 0 0 0 0 0 0 8.0520 -0.3233 -0.6652 H 0 0 0 0 0 0 4.9746 4.1461 -2.9243 H 0 0 0 0 0 0 -1.8659 -0.3985 -0.2282 H 0 0 0 0 0 0 -0.9112 -1.6339 -0.8947 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 M END > ZINC00001253 > 8_S_15_7_10_9 > 11_R_18_13_10_12 > 13_S_15_11_16_14 > -26.0361 > 0.000165732 > 1 > 8_S_15_7_10_9 > 11_R_18_13_10_12 > 13_S_15_11_16_14 > 8_S_15_7_10_9 > 11_R_18_13_10_12 > 13_S_15_11_16_14 > ZINC00001253-7 $$$$ ZINC00001368 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.4541 4.9014 6.0071 C 0 0 0 0 0 0 -1.8710 5.5461 7.1101 C 0 0 0 0 0 0 -1.7993 7.0225 7.2202 C 0 0 0 0 0 0 -2.1744 7.6185 8.2263 O 0 0 0 0 0 0 -1.2879 7.6861 6.1309 O 0 0 0 0 0 0 -0.8576 7.0432 4.9876 C 0 0 0 0 0 0 -0.9137 5.6391 4.8717 C 0 0 0 0 0 0 -0.4664 4.9948 3.7016 C 0 0 0 0 0 0 0.0426 5.7559 2.6180 C 0 0 0 0 0 0 0.0795 7.1600 2.7383 C 0 0 0 0 0 0 -0.3584 7.8022 3.9119 C 0 0 0 0 0 0 0.5459 7.8939 1.6902 O 0 0 0 0 0 0 0.5102 5.2265 1.4289 O 0 0 0 0 0 0 0.6256 3.8410 1.3269 C 0 0 2 0 0 0 1.2138 3.4499 2.1619 H 0 0 0 0 0 0 1.3091 3.5451 -0.0276 C 0 0 2 0 0 0 0.7317 4.0170 -0.8253 H 0 0 0 0 0 0 1.3624 2.0212 -0.1992 C 0 0 1 0 0 0 1.9955 1.5861 0.5781 H 0 0 0 0 0 0 -0.0466 1.4345 -0.1173 C 0 0 2 0 0 0 -0.6672 1.8138 -0.9313 H 0 0 0 0 0 0 -0.6489 1.8285 1.2485 C 0 0 1 0 0 0 -0.0414 1.4140 2.0561 H 0 0 0 0 0 0 -0.6425 3.2550 1.3036 O 0 0 0 0 0 0 -2.1066 1.3798 1.4272 C 0 0 0 0 0 0 -2.4840 1.5327 2.7858 O 0 0 0 0 0 0 0.1193 0.0433 -0.2659 O 0 0 0 0 0 0 1.9276 1.7241 -1.4606 O 0 0 0 0 0 0 2.6538 3.9889 -0.0550 O 0 0 0 0 0 0 -1.5167 3.8249 5.9388 H 0 0 0 0 0 0 -2.2737 5.0011 7.9506 H 0 0 0 0 0 0 -0.5411 3.9187 3.6536 H 0 0 0 0 0 0 -0.3177 8.8790 3.9850 H 0 0 0 0 0 0 0.6821 7.3289 0.9439 H 0 0 0 0 0 0 -2.7739 1.9457 0.7759 H 0 0 0 0 0 0 -2.2079 0.3266 1.1600 H 0 0 0 0 0 0 -3.3848 1.2604 2.8797 H 0 0 0 0 0 0 0.7634 -0.0447 -0.9624 H 0 0 0 0 0 0 2.6848 2.2968 -1.5254 H 0 0 0 0 0 0 2.6557 4.9055 0.1857 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 28 39 1 0 0 0 29 40 1 0 0 0 M END > ZINC00001368 > 14_R_13_24_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_S_27_18_22_21 > 22_S_24_20_25_23 > 28.6185 > 0.000129436 > 1 > 14_R_13_24_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_S_27_18_22_21 > 22_S_24_20_25_23 > 14_R_13_24_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_S_27_18_22_21 > 22_S_24_20_25_23 > ZINC00001368-8 $$$$ ZINC00001510 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.0477 1.1849 0.2925 C 0 0 0 0 0 0 -1.0646 2.0306 0.4151 C 0 0 0 0 0 0 -1.0246 3.3412 0.1103 N 0 0 0 0 0 0 0.1316 3.8540 -0.3469 C 0 0 0 0 0 0 1.3031 3.0942 -0.5026 C 0 0 0 0 0 0 1.2651 1.7222 -0.1673 C 0 0 0 0 0 0 2.4707 0.8409 -0.3220 C 0 0 0 0 0 0 2.3579 -0.3603 -0.5641 O 0 0 0 0 0 0 3.6462 1.4495 -0.1044 N 0 0 0 0 0 0 4.8512 0.8305 -0.1824 N 0 0 0 0 0 0 5.8997 1.5328 0.0643 C 0 0 0 0 0 0 7.2851 0.9376 0.0004 C 0 0 2 0 0 0 7.7712 1.1012 0.9637 H 0 0 0 0 0 0 8.1217 1.6142 -1.1115 C 0 0 2 0 0 0 7.5699 1.5907 -2.0529 H 0 0 0 0 0 0 9.5347 1.0339 -1.3684 C 0 0 1 0 0 0 9.5062 0.2879 -2.1643 H 0 0 0 0 0 0 10.3738 2.2504 -1.7526 C 0 0 2 0 0 0 11.3737 2.2132 -1.3182 H 0 0 0 0 0 0 9.5736 3.4058 -1.1727 C 0 0 0 0 0 0 9.9874 4.5616 -1.1244 O 0 0 0 0 0 0 8.3678 2.9798 -0.8034 O 0 0 0 0 0 0 10.4572 2.4075 -3.1563 O 0 0 0 0 0 0 10.0732 0.4181 -0.2084 O 0 0 0 0 0 0 7.2489 -0.4648 -0.2174 O 0 0 0 0 0 0 -0.0308 0.1355 0.5414 H 0 0 0 0 0 0 -2.0105 1.6464 0.7675 H 0 0 0 0 0 0 0.1231 4.9042 -0.5992 H 0 0 0 0 0 0 2.1897 3.5651 -0.8989 H 0 0 0 0 0 0 3.6380 2.4275 0.1417 H 0 0 0 0 0 0 5.8235 2.5900 0.3262 H 0 0 0 0 0 0 10.8513 3.2556 -3.3105 H 0 0 0 0 0 0 9.5080 -0.3208 -0.0043 H 0 0 0 0 0 0 6.3297 -0.7007 -0.3008 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 23 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 M END > ZINC00001510 > 12_R_25_14_11_13 > 14_R_22_16_12_15 > 16_S_24_18_14_17 > 18_R_23_20_16_19 > 8.00562 > 0.000116195 > 1 > 12_R_25_14_11_13 > 14_R_22_16_12_15 > 16_S_24_18_14_17 > 18_R_23_20_16_19 > 12_R_25_14_11_13 > 14_R_22_16_12_15 > 16_S_24_18_14_17 > 18_R_23_20_16_19 > ZINC00001510-9 $$$$ ZINC00003281 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.1136 -0.0095 -0.3877 C 0 0 0 0 0 0 0.0275 1.3235 -0.3119 N 0 0 0 0 0 0 1.1445 2.0466 -0.0912 C 0 0 0 0 0 0 2.3812 1.3760 0.0556 C 0 0 0 0 0 0 2.3188 -0.0390 -0.0454 C 0 0 0 0 0 0 1.1969 -0.7834 -0.2707 N 0 0 0 0 0 0 3.6218 -0.4762 0.1316 N 0 0 0 0 0 0 4.3629 0.6792 0.3061 C 0 0 0 0 0 0 3.6839 1.7965 0.2782 N 0 0 0 0 0 0 4.0932 -1.8570 0.0881 C 0 0 1 0 0 0 3.2204 -2.5046 0.1925 H 0 0 0 0 0 0 4.8071 -2.1711 -1.2314 C 0 0 0 0 0 0 6.2921 -1.9593 -0.9435 C 0 0 0 0 0 0 6.4848 -2.4015 0.5182 C 0 0 2 0 0 0 6.7060 -3.4697 0.5278 H 0 0 0 0 0 0 5.1126 -2.1865 1.1975 C 0 0 0 0 0 0 7.6148 -1.6298 1.2150 C 0 0 0 0 0 0 7.5420 -0.4068 1.3271 O 0 0 0 0 0 0 8.6658 -2.3488 1.6365 N 0 0 0 0 0 0 9.8980 -1.6442 1.6656 O 0 0 0 0 0 0 1.0296 3.3751 -0.0229 N 0 0 0 0 0 0 -0.8180 -0.5287 -0.5672 H 0 0 0 0 0 0 5.4330 0.6746 0.4581 H 0 0 0 0 0 0 4.6359 -3.2160 -1.4946 H 0 0 0 0 0 0 4.4486 -1.5674 -2.0669 H 0 0 0 0 0 0 6.5431 -0.9056 -1.0775 H 0 0 0 0 0 0 6.9215 -2.5260 -1.6303 H 0 0 0 0 0 0 5.1335 -1.4152 1.9702 H 0 0 0 0 0 0 4.8168 -3.1042 1.7073 H 0 0 0 0 0 0 8.8134 -3.3068 1.3546 H 0 0 0 0 0 0 10.4651 -2.1779 2.2006 H 0 0 0 0 0 0 0.1263 3.8045 -0.1337 H 0 0 0 0 0 0 1.8654 3.9165 0.1432 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00003281 > 10_S_7_16_12_11 > 14_R_17_16_13_15 > 19.8563 > 9.09297e-05 > 1 > 10_S_7_16_12_11 > 14_R_17_16_13_15 > 10_S_7_16_12_11 > 14_R_17_16_13_15 > ZINC00003281-10 $$$$ ZINC00003283 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 6.7866 5.2725 3.0350 C 0 0 0 0 0 0 8.0889 4.9701 2.9759 N 0 0 0 0 0 0 8.4636 3.7281 2.6071 C 0 0 0 0 0 0 7.4684 2.7733 2.2914 C 0 0 0 0 0 0 6.1299 3.2369 2.4015 C 0 0 0 0 0 0 5.7366 4.4894 2.7708 N 0 0 0 0 0 0 5.3425 2.1520 2.0553 N 0 0 0 0 0 0 6.2347 1.1421 1.7550 C 0 0 0 0 0 0 7.4994 1.4465 1.8819 N 0 0 0 0 0 0 3.8901 2.0994 1.9831 C 0 0 1 0 0 0 3.4715 2.9213 2.5679 H 0 0 0 0 0 0 3.3708 2.1536 0.5243 C 0 0 0 0 0 0 2.3354 1.0048 0.3636 C 0 0 1 0 0 0 2.6243 0.3646 -0.4704 H 0 0 0 0 0 0 2.4978 0.2235 1.6445 C 0 0 0 0 0 0 3.3137 0.8143 2.5159 C 0 0 0 0 0 0 0.9153 1.5425 0.1392 C 0 0 0 0 0 0 0.4279 2.3431 0.9352 O 0 0 0 0 0 0 0.2445 1.0478 -0.9125 N 0 0 0 0 0 0 -1.1642 0.9847 -0.7463 O 0 0 0 0 0 0 9.7701 3.4572 2.5554 N 0 0 0 0 0 0 6.5527 6.2845 3.3369 H 0 0 0 0 0 0 5.9110 0.1619 1.4337 H 0 0 0 0 0 0 4.1844 2.0110 -0.1878 H 0 0 0 0 0 0 2.9499 3.1381 0.3090 H 0 0 0 0 0 0 1.9546 -0.6920 1.8281 H 0 0 0 0 0 0 3.5379 0.4516 3.5091 H 0 0 0 0 0 0 0.5727 0.2467 -1.4307 H 0 0 0 0 0 0 -1.5024 0.8791 -1.6221 H 0 0 0 0 0 0 10.0564 2.5290 2.2820 H 0 0 0 0 0 0 10.4354 4.1745 2.7927 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC00003283 > 10_S_7_16_12_11 > 13_S_17_15_12_14 > 15.6048 > 0.000209535 > 1 > 10_S_7_16_12_11 > 13_S_17_15_12_14 > 10_S_7_16_12_11 > 13_S_17_15_12_14 > ZINC00003283-11 $$$$ ZINC00003739 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.9713 8.6771 1.7028 C 0 0 0 0 0 0 -2.7414 7.2956 1.0806 C 0 0 0 0 0 0 -1.3253 6.9556 1.0816 N 0 0 0 0 0 0 -0.8374 5.8057 0.6010 C 0 0 0 0 0 0 -1.5567 4.9307 0.1227 O 0 0 0 0 0 0 0.6827 5.5987 0.6789 C 0 0 1 0 0 0 1.1351 6.4583 1.1755 H 0 0 0 0 0 0 1.0342 4.2911 1.4325 C 0 0 0 0 0 0 1.8097 3.3823 0.4544 C 0 0 2 0 0 0 2.8755 3.5584 0.6146 H 0 0 0 0 0 0 1.4271 3.9229 -0.9347 C 0 0 1 0 0 0 0.4762 3.4954 -1.2615 H 0 0 0 0 0 0 1.2743 5.4323 -0.7316 C 0 0 2 0 0 0 0.6637 5.8781 -1.5199 H 0 0 0 0 0 0 2.5797 5.9708 -0.8021 O 0 0 0 0 0 0 2.4414 3.6739 -1.8947 O 0 0 0 0 0 0 1.5764 1.9475 0.6535 N 0 0 0 0 0 0 1.2982 1.3279 1.8586 C 0 0 0 0 0 0 1.1787 0.0286 1.8233 N 0 0 0 0 0 0 1.4464 -0.2800 0.4995 C 0 0 0 0 0 0 1.7220 0.8976 -0.2483 C 0 0 0 0 0 0 2.0565 0.9408 -1.5728 N 0 0 0 0 0 0 2.0805 -0.2796 -2.1186 C 0 0 0 0 0 0 1.8322 -1.4561 -1.5355 N 0 0 0 0 0 0 1.5136 -1.4922 -0.2265 C 0 0 0 0 0 0 1.2819 -2.6836 0.3295 N 0 0 0 0 0 0 -4.0327 8.9277 1.6994 H 0 0 0 0 0 0 -2.6297 8.7101 2.7379 H 0 0 0 0 0 0 -2.4488 9.4563 1.1468 H 0 0 0 0 0 0 -3.1179 7.2782 0.0559 H 0 0 0 0 0 0 -3.2979 6.5370 1.6344 H 0 0 0 0 0 0 -0.6745 7.6337 1.4474 H 0 0 0 0 0 0 0.1263 3.7969 1.7826 H 0 0 0 0 0 0 1.6343 4.5058 2.3169 H 0 0 0 0 0 0 3.0167 5.3564 -1.3934 H 0 0 0 0 0 0 2.4760 2.7206 -1.9871 H 0 0 0 0 0 0 1.1787 1.8709 2.7860 H 0 0 0 0 0 0 2.3321 -0.3256 -3.1702 H 0 0 0 0 0 0 1.0429 -2.7167 1.3096 H 0 0 0 0 0 0 1.3419 -3.5160 -0.2336 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC00003739 > 6_S_4_13_8_7 > 9_R_17_11_8_10 > 11_S_16_13_9_12 > 13_R_15_11_6_14 > -14.5344 > 0.000134126 > 1 > 6_S_4_13_8_7 > 9_R_17_11_8_10 > 11_S_16_13_9_12 > 13_R_15_11_6_14 > 6_S_4_13_8_7 > 9_R_17_11_8_10 > 11_S_16_13_9_12 > 13_R_15_11_6_14 > ZINC00003739-12 $$$$ ZINC00004050 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.2900 0.6604 0.2838 C 0 0 0 0 0 0 0.2632 -0.6489 0.2437 O 0 0 0 0 0 0 0.5506 -1.1883 -0.9926 C 0 0 0 0 0 0 1.1018 -2.4815 -1.1216 C 0 0 0 0 0 0 1.3454 -2.9070 -2.4524 C 0 0 0 0 0 0 1.0926 -2.2025 -3.5926 N 0 0 0 0 0 0 0.5857 -1.0003 -3.3091 C 0 0 0 0 0 0 0.3066 -0.4724 -2.1178 N 0 0 0 0 0 0 1.8694 -4.1819 -2.3505 N 0 0 0 0 0 0 1.9224 -4.4169 -1.0220 C 0 0 0 0 0 0 1.4715 -3.4585 -0.2107 N 0 0 0 0 0 0 2.3603 -5.0520 -3.4695 C 0 0 2 0 0 0 3.2480 -4.5345 -3.8376 H 0 0 0 0 0 0 1.3053 -5.3189 -4.5717 C 0 0 1 0 0 0 1.6275 -4.8629 -5.5098 H 0 0 0 0 0 0 1.2901 -6.8429 -4.6595 C 0 0 2 0 0 0 0.3162 -7.2405 -4.9499 H 0 0 0 0 0 0 1.7309 -7.2933 -3.2624 C 0 0 1 0 0 0 2.1931 -8.2816 -3.2922 H 0 0 0 0 0 0 2.7026 -6.2969 -2.9334 O 0 0 0 0 0 0 0.5730 -7.3128 -2.2397 C 0 0 0 0 0 0 1.0258 -7.8464 -1.0094 O 0 0 0 0 0 0 2.2555 -7.2979 -5.5889 O 0 0 0 0 0 0 0.0118 -4.8360 -4.2616 O 0 0 0 0 0 0 0.3885 1.3924 -0.1566 H 0 0 0 0 0 0 -1.2473 0.7036 -0.2376 H 0 0 0 0 0 0 -0.4629 0.9491 1.3203 H 0 0 0 0 0 0 0.3627 -0.3727 -4.1602 H 0 0 0 0 0 0 2.3159 -5.3455 -0.6282 H 0 0 0 0 0 0 0.1341 -6.3284 -2.0825 H 0 0 0 0 0 0 -0.2286 -7.9525 -2.6113 H 0 0 0 0 0 0 0.2957 -7.8968 -0.4098 H 0 0 0 0 0 0 3.1018 -7.2255 -5.1694 H 0 0 0 0 0 0 0.0684 -3.8853 -4.2867 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 M END > ZINC00004050 > 12_S_20_9_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > -7.84038 > 0.000104901 > 1 > 12_S_20_9_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_9_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC00004050-13 $$$$ ZINC00004093 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.3250 5.2153 -1.8868 C 0 0 0 0 0 0 -0.8271 6.4060 -1.7071 N 0 0 0 0 0 0 0.0564 6.2498 -0.6409 C 0 0 0 0 0 0 0.9077 7.2016 0.0193 C 0 0 0 0 0 0 1.0598 8.4003 -0.2065 O 0 0 0 0 0 0 1.6435 6.6313 1.0577 N 0 0 0 0 0 0 2.2363 7.2928 1.5289 H 0 0 0 0 0 0 1.5717 5.2946 1.4196 C 0 0 0 0 0 0 0.8041 4.4154 0.8143 N 0 0 0 0 0 0 0.0560 4.9378 -0.2094 C 0 0 0 0 0 0 -0.8442 4.2659 -1.0178 N 0 0 0 0 0 0 -1.1886 2.8496 -0.9606 C 0 0 1 0 0 0 -2.0245 2.6664 -1.6373 H 0 0 0 0 0 0 -0.0014 1.9212 -1.3240 C 0 0 0 0 0 0 0.1127 0.8695 -0.1913 C 0 0 2 0 0 0 -0.1931 -0.1090 -0.5646 H 0 0 0 0 0 0 -0.9124 1.3227 0.8167 C 0 0 0 0 0 0 -1.6089 2.3812 0.4077 C 0 0 0 0 0 0 1.5256 0.7780 0.4064 C 0 0 0 0 0 0 1.5622 -0.2203 1.4071 O 0 0 0 0 0 0 2.3155 4.8647 2.4398 N 0 0 0 0 0 0 -2.0527 5.0017 -2.6573 H 0 0 0 0 0 0 0.9254 2.4901 -1.4130 H 0 0 0 0 0 0 -0.1614 1.4385 -2.2886 H 0 0 0 0 0 0 -1.0382 0.8158 1.7625 H 0 0 0 0 0 0 -2.3905 2.8688 0.9719 H 0 0 0 0 0 0 2.2472 0.5270 -0.3723 H 0 0 0 0 0 0 1.8284 1.7362 0.8318 H 0 0 0 0 0 0 2.4509 -0.3100 1.7169 H 0 0 0 0 0 0 2.9305 5.4659 2.9644 H 0 0 0 0 0 0 2.2045 3.8986 2.7136 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC00004093 > 12_S_11_18_14_13 > 15_R_19_17_14_16 > -4.40122 > 0.00017995 > 1 > 12_S_11_18_14_13 > 15_R_19_17_14_16 > 12_S_11_18_14_13 > 15_R_19_17_14_16 > ZINC00004093-14 $$$$ ZINC00004189 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.1223 2.6034 0.7424 C 0 0 0 0 0 0 -2.0417 2.7809 -0.7856 C 0 0 2 0 0 0 -3.0409 2.7412 -1.2226 H 0 0 0 0 0 0 -1.2128 1.5747 -1.2504 C 0 0 1 0 0 0 -0.7871 1.6901 -2.2489 H 0 0 0 0 0 0 -0.1681 1.3981 -0.1489 C 0 0 1 0 0 0 0.6354 2.1195 -0.3029 H 0 0 0 0 0 0 -0.9401 1.6969 1.1522 C 0 0 1 0 0 0 -1.3560 0.7652 1.5385 H 0 0 0 0 0 0 -0.1132 2.2832 2.1992 N 0 0 0 0 0 0 0.1037 1.8368 3.4878 C 0 0 0 0 0 0 0.9345 2.7719 4.0126 C 0 0 0 0 0 0 1.3806 2.5793 5.4165 C 0 0 0 0 0 0 2.1260 3.3440 6.0272 O 0 0 0 0 0 0 0.8750 1.4563 5.9761 N 0 0 0 0 0 0 1.1559 1.2880 6.9241 H 0 0 0 0 0 0 0.0091 0.5620 5.3059 C 0 0 0 0 0 0 -0.4114 0.7021 4.0794 N 0 0 0 0 0 0 -0.3690 -0.5037 6.0850 N 0 0 0 0 0 0 1.1957 3.7601 3.0706 N 0 0 0 0 0 0 0.5574 3.4520 1.9804 N 0 0 0 0 0 0 0.3882 0.0996 -0.1905 O 0 0 0 0 0 0 -2.0040 0.4956 -1.2557 F 0 0 0 0 0 0 -1.4039 4.1328 -1.1647 C 0 0 0 0 0 0 -1.3605 4.2655 -2.5695 O 0 0 0 0 0 0 -2.1291 3.5594 1.2678 H 0 0 0 0 0 0 -3.0561 2.1041 1.0035 H 0 0 0 0 0 0 -0.9771 -1.2180 5.7115 H 0 0 0 0 0 0 -0.0744 -0.6904 7.0295 H 0 0 0 0 0 0 -0.3299 -0.5070 -0.3111 H 0 0 0 0 0 0 -1.9942 4.9544 -0.7558 H 0 0 0 0 0 0 -0.3965 4.2324 -0.7579 H 0 0 0 0 0 0 -1.0197 5.1213 -2.7900 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 22 30 1 0 0 0 24 25 1 0 0 0 24 31 1 0 0 0 24 32 1 0 0 0 25 33 1 0 0 0 M END > ZINC00004189 > 2_S_4_24_1_3 > 4_S_23_6_2_5 > 6_R_22_4_8_7 > 8_S_10_6_1_9 > 9.44523 > 9.76997e-05 > 1 > 2_S_4_24_1_3 > 4_S_23_6_2_5 > 6_R_22_4_8_7 > 8_S_10_6_1_9 > 2_S_4_24_1_3 > 4_S_23_6_2_5 > 6_R_22_4_8_7 > 8_S_10_6_1_9 > ZINC00004189-15 $$$$ ZINC00004189 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.7253 3.7600 0.5699 C 0 0 0 0 0 0 -1.9029 3.0733 -0.8030 C 0 0 2 0 0 0 -2.8436 3.3896 -1.2574 H 0 0 0 0 0 0 -1.9658 1.5678 -0.4939 C 0 0 1 0 0 0 -1.6099 0.9335 -1.3084 H 0 0 0 0 0 0 -1.1823 1.4102 0.8070 C 0 0 1 0 0 0 -0.1113 1.4492 0.5970 H 0 0 0 0 0 0 -1.6010 2.6418 1.6295 C 0 0 1 0 0 0 -2.5895 2.4660 2.0574 H 0 0 0 0 0 0 -0.6974 2.9567 2.7366 N 0 0 0 0 0 0 0.0055 2.1200 3.5761 C 0 0 0 0 0 0 0.6139 2.9102 4.4773 C 0 0 0 0 0 0 1.4763 2.2521 5.5211 C 0 0 0 0 0 0 2.0667 2.9262 6.3634 O 0 0 0 0 0 0 1.5643 0.8402 5.4712 N 0 0 0 0 0 0 -0.4050 0.2506 2.8546 H 0 0 0 0 0 0 0.9202 0.1735 4.5570 C 0 0 0 0 0 0 0.1232 0.7483 3.5789 N 0 0 0 0 0 0 1.0038 -1.1919 4.5121 N 0 0 0 0 0 0 0.2605 4.2310 4.2063 N 0 0 0 0 0 0 -0.5502 4.2398 3.1832 N 0 0 0 0 0 0 -1.5013 0.1713 1.4223 O 0 0 0 0 0 0 -3.2350 1.2337 -0.2370 F 0 0 0 0 0 0 -0.7577 3.4387 -1.7686 C 0 0 0 0 0 0 -0.9617 2.8087 -3.0148 O 0 0 0 0 0 0 -0.8356 4.3916 0.5564 H 0 0 0 0 0 0 -2.5683 4.4133 0.7983 H 0 0 0 0 0 0 0.5450 -1.7952 3.8497 H 0 0 0 0 0 0 1.5618 -1.6898 5.1904 H 0 0 0 0 0 0 -2.4122 -0.0049 1.2043 H 0 0 0 0 0 0 -0.7267 4.5187 -1.9237 H 0 0 0 0 0 0 0.2124 3.1421 -1.3662 H 0 0 0 0 0 0 -0.3306 3.1384 -3.6401 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 13 14 2 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 22 30 1 0 0 0 24 25 1 0 0 0 24 31 1 0 0 0 24 32 1 0 0 0 25 33 1 0 0 0 M END > ZINC00004189 > 2_S_4_24_1_3 > 4_S_23_6_2_5 > 6_R_22_4_8_7 > 8_S_10_6_1_9 > -1.6619 > 9.30158e-05 > 1 > 2_S_4_24_1_3 > 4_S_23_6_2_5 > 6_R_22_4_8_7 > 8_S_10_6_1_9 > 2_S_4_24_1_3 > 4_S_23_6_2_5 > 6_R_22_4_8_7 > 8_S_10_6_1_9 > ZINC00004189-16 $$$$ ZINC00004189 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.1576 2.9451 0.7287 C 0 0 0 0 0 0 -2.0447 2.8960 -0.8088 C 0 0 2 0 0 0 -3.0370 2.9318 -1.2615 H 0 0 0 0 0 0 -1.3842 1.5373 -1.0942 C 0 0 1 0 0 0 -0.9261 1.4667 -2.0825 H 0 0 0 0 0 0 -0.4001 1.3644 0.0600 C 0 0 1 0 0 0 0.4849 1.9737 -0.1315 H 0 0 0 0 0 0 -1.1660 1.8943 1.2807 C 0 0 1 0 0 0 -1.7539 1.0814 1.7116 H 0 0 0 0 0 0 -0.2700 2.3878 2.3145 N 0 0 0 0 0 0 0.0603 1.7869 3.5136 C 0 0 0 0 0 0 1.0029 2.6959 4.0297 C 0 0 0 0 0 0 1.5438 2.3554 5.2858 C 0 0 0 0 0 0 2.4709 3.1528 5.8919 O 0 0 0 0 0 0 1.1246 1.2171 5.8833 N 0 0 0 0 0 0 2.6684 3.9034 5.3508 H 0 0 0 0 0 0 0.2186 0.4613 5.2674 C 0 0 0 0 0 0 -0.3812 0.6345 4.0965 N 0 0 0 0 0 0 -0.1553 -0.6548 5.9366 N 0 0 0 0 0 0 1.1939 3.7546 3.1583 N 0 0 0 0 0 0 0.4291 3.5506 2.1259 N 0 0 0 0 0 0 0.0079 0.0210 0.2069 O 0 0 0 0 0 0 -2.3141 0.5810 -0.9945 F 0 0 0 0 0 0 -1.2268 4.0871 -1.3483 C 0 0 0 0 0 0 -1.1466 4.0163 -2.7559 O 0 0 0 0 0 0 -1.9861 3.9496 1.1170 H 0 0 0 0 0 0 -3.1694 2.6714 1.0305 H 0 0 0 0 0 0 -0.6473 -1.3627 5.4169 H 0 0 0 0 0 0 0.4203 -0.9362 6.7141 H 0 0 0 0 0 0 -0.7622 -0.5216 0.0965 H 0 0 0 0 0 0 -1.7082 5.0273 -1.0744 H 0 0 0 0 0 0 -0.2213 4.1100 -0.9251 H 0 0 0 0 0 0 -0.7052 4.7883 -3.0819 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 22 30 1 0 0 0 24 25 1 0 0 0 24 31 1 0 0 0 24 32 1 0 0 0 25 33 1 0 0 0 M END > ZINC00004189 > 2_S_4_24_1_3 > 4_S_23_6_2_5 > 6_R_22_4_8_7 > 8_S_10_6_1_9 > -48.6963 > 9.09432e-05 > 1 > 2_S_4_24_1_3 > 4_S_23_6_2_5 > 6_R_22_4_8_7 > 8_S_10_6_1_9 > 2_S_4_24_1_3 > 4_S_23_6_2_5 > 6_R_22_4_8_7 > 8_S_10_6_1_9 > ZINC00004189-17 $$$$ ZINC00004244 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.7777 4.9111 1.0140 C 0 0 0 0 0 0 2.2579 3.7153 0.8160 N 0 0 0 0 0 0 1.1971 3.0060 0.2542 C 0 0 0 0 0 0 1.0984 1.6370 -0.1721 C 0 0 0 0 0 0 1.9486 0.7500 -0.1513 O 0 0 0 0 0 0 -0.1656 1.3241 -0.6731 N 0 0 0 0 0 0 -0.2418 0.3661 -0.9703 H 0 0 0 0 0 0 -1.2185 2.2238 -0.7559 C 0 0 0 0 0 0 -1.1370 3.4810 -0.3729 N 0 0 0 0 0 0 0.0946 3.8262 0.1249 C 0 0 0 0 0 0 0.4804 5.0649 0.5927 N 0 0 0 0 0 0 -0.3707 6.2128 0.6846 C 0 0 1 0 0 0 -1.0484 6.0098 1.5181 H 0 0 0 0 0 0 0.1781 7.6406 0.7826 C 0 0 0 0 0 0 -1.0737 8.1139 0.0251 C 0 0 2 0 0 0 -1.8913 8.2597 0.7352 H 0 0 0 0 0 0 -1.1505 6.6888 -0.5481 C 0 0 2 0 0 0 -0.5580 6.5803 -1.4595 H 0 0 0 0 0 0 -2.4169 6.1046 -0.7344 O 0 0 0 0 0 0 -0.9689 9.2988 -0.9247 C 0 0 0 0 0 0 -0.6579 10.4587 -0.1792 O 0 0 0 0 0 0 -2.3824 1.7996 -1.2517 N 0 0 0 0 0 0 2.3567 5.7060 1.4647 H 0 0 0 0 0 0 0.2653 8.0358 1.7952 H 0 0 0 0 0 0 1.0956 7.7942 0.2122 H 0 0 0 0 0 0 -2.2643 5.1653 -0.6758 H 0 0 0 0 0 0 -0.1985 9.1331 -1.6789 H 0 0 0 0 0 0 -1.9115 9.4468 -1.4537 H 0 0 0 0 0 0 -0.6684 11.2068 -0.7577 H 0 0 0 0 0 0 -2.5274 0.8536 -1.5680 H 0 0 0 0 0 0 -3.1491 2.4562 -1.2973 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC00004244 > 12_S_11_17_14_13 > 15_S_17_20_14_16 > 17_S_19_12_15_18 > -22.0479 > 0.000137224 > 1 > 12_S_11_17_14_13 > 15_S_17_20_14_16 > 17_S_19_12_15_18 > 12_S_11_17_14_13 > 15_S_17_20_14_16 > 17_S_19_12_15_18 > ZINC00004244-18 $$$$ ZINC00004253 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.5778 -0.5390 4.9178 C 0 0 0 0 0 0 -2.5384 -0.4983 3.5674 C 0 0 0 0 0 0 -3.3908 -1.2605 2.7795 N 0 0 0 0 0 0 -4.3556 -2.0856 3.3943 C 0 0 0 0 0 0 -5.1408 -2.7511 2.7251 O 0 0 0 0 0 0 -4.3770 -2.1216 4.7608 N 0 0 0 0 0 0 -3.5637 -1.4128 5.5100 C 0 0 0 0 0 0 -3.6881 -1.5307 6.8368 N 0 0 0 0 0 0 -3.3847 -1.1930 1.2664 C 0 0 2 0 0 0 -4.4201 -0.9932 0.9782 H 0 0 0 0 0 0 -2.8071 -2.4813 0.6629 C 0 0 0 0 0 0 -1.3544 -2.1097 0.4755 C 0 0 2 0 0 0 -0.8263 -2.1913 1.4273 H 0 0 0 0 0 0 -1.4755 -0.6422 0.0522 C 0 0 1 0 0 0 -1.7779 -0.5878 -0.9957 H 0 0 0 0 0 0 -2.5425 -0.1496 0.8634 O 0 0 0 0 0 0 -0.1983 0.1769 0.2976 C 0 0 0 0 0 0 -0.2858 1.4325 -0.3504 O 0 0 0 0 0 0 -0.7370 -2.9237 -0.5056 O 0 0 0 0 0 0 -1.8929 0.0678 5.4916 H 0 0 0 0 0 0 -1.8129 0.1598 3.1146 H 0 0 0 0 0 0 -4.4052 -2.1531 7.1793 H 0 0 0 0 0 0 -3.1151 -1.0015 7.4735 H 0 0 0 0 0 0 -3.2960 -2.6505 -0.2976 H 0 0 0 0 0 0 -2.9675 -3.3548 1.2949 H 0 0 0 0 0 0 0.6589 -0.3569 -0.1156 H 0 0 0 0 0 0 -0.0139 0.3095 1.3637 H 0 0 0 0 0 0 0.5269 1.8996 -0.2316 H 0 0 0 0 0 0 -0.7712 -3.8263 -0.2233 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00004253 > 9_S_16_3_11_10 > 12_R_19_14_11_13 > 14_S_16_12_17_15 > -0.230325 > 7.68869e-05 > 1 > 9_S_16_3_11_10 > 12_R_19_14_11_13 > 14_S_16_12_17_15 > 9_S_16_3_11_10 > 12_R_19_14_11_13 > 14_S_16_12_17_15 > ZINC00004253-19 $$$$ ZINC00004373 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.0618 2.6126 -5.9116 C 0 0 0 0 0 0 0.2967 1.4299 -6.2788 N 0 0 0 0 0 0 -0.3453 0.6535 -5.3870 C 0 0 0 0 0 0 -1.0330 -0.4450 -5.8854 N 0 0 0 0 0 0 -1.0603 -0.6653 -6.8655 H 0 0 0 0 0 0 -1.7502 -1.3494 -5.1049 C 0 0 0 0 0 0 -2.3193 -2.2776 -5.6747 O 0 0 0 0 0 0 -1.7028 -1.0292 -3.7054 C 0 0 0 0 0 0 -0.9906 0.0803 -3.2996 C 0 0 0 0 0 0 -0.3034 0.9514 -4.1006 N 0 0 0 0 0 0 -1.1127 0.1395 -1.9265 N 0 0 0 0 0 0 -1.9106 -0.9286 -1.5890 C 0 0 0 0 0 0 -2.2813 -1.6574 -2.6041 N 0 0 0 0 0 0 -0.5458 1.1821 -1.0796 C 0 0 1 0 0 0 0.2952 1.6326 -1.6100 H 0 0 0 0 0 0 -1.5767 2.2786 -0.7550 C 0 0 0 0 0 0 -1.2863 2.6986 0.6887 C 0 0 2 0 0 0 -0.4295 3.3758 0.6729 H 0 0 0 0 0 0 -0.8663 1.3775 1.3401 C 0 0 1 0 0 0 -1.7506 0.7805 1.5695 H 0 0 0 0 0 0 -0.0208 0.6695 0.2780 C 0 0 0 0 0 0 -0.1367 1.6083 2.5215 O 0 0 0 0 0 0 -2.4754 3.3972 1.3742 C 0 0 0 0 0 0 -2.1186 3.7775 2.6909 O 0 0 0 0 0 0 1.8714 2.3467 -5.2304 H 0 0 0 0 0 0 1.4951 3.0825 -6.7946 H 0 0 0 0 0 0 0.4218 3.3412 -5.4120 H 0 0 0 0 0 0 0.3074 1.2416 -7.2697 H 0 0 0 0 0 0 -2.2119 -1.1518 -0.5749 H 0 0 0 0 0 0 -1.5125 3.1164 -1.4504 H 0 0 0 0 0 0 -2.5897 1.8790 -0.8239 H 0 0 0 0 0 0 -0.0440 -0.4146 0.3903 H 0 0 0 0 0 0 1.0244 0.9664 0.3816 H 0 0 0 0 0 0 -0.5882 2.3138 2.9790 H 0 0 0 0 0 0 -2.7607 4.2875 0.8117 H 0 0 0 0 0 0 -3.3475 2.7422 1.4082 H 0 0 0 0 0 0 -2.8219 4.2914 3.0643 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC00004373 > 14_S_11_21_16_15 > 17_S_19_23_16_18 > 19_R_22_17_21_20 > 11.3501 > 5.62101e-05 > 1 > 14_S_11_21_16_15 > 17_S_19_23_16_18 > 19_R_22_17_21_20 > 14_S_11_21_16_15 > 17_S_19_23_16_18 > 19_R_22_17_21_20 > ZINC00004373-20 $$$$ ZINC00004489 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.7269 1.3274 -4.7061 C 0 0 0 0 0 0 -0.9667 1.1943 -3.3905 C 0 0 0 0 0 0 -0.0259 1.4916 -2.2627 C 0 0 2 0 0 0 0.6021 0.6138 -2.1028 H 0 0 0 0 0 0 -0.9962 1.6807 -1.0812 C 0 0 1 0 0 0 -1.3961 2.6973 -1.0898 H 0 0 0 0 0 0 -2.0472 0.7598 -1.3827 O 0 0 0 0 0 0 -2.2747 0.7969 -2.7566 C 0 0 2 0 0 0 -3.0565 1.5302 -2.9708 H 0 0 0 0 0 0 -2.7776 -0.5546 -3.1788 N 0 0 0 0 0 0 -2.2843 -1.7133 -2.5978 C 0 0 0 0 0 0 -2.7228 -2.9328 -2.9732 C 0 0 0 0 0 0 -3.7189 -2.9847 -4.0205 C 0 0 0 0 0 0 -4.1647 -1.8811 -4.5821 N 0 0 0 0 0 0 -3.7315 -0.6347 -4.2148 C 0 0 0 0 0 0 -4.1405 0.3720 -4.7827 O 0 0 0 0 0 0 -4.2025 -4.1596 -4.4450 N 0 0 0 0 0 0 -2.2544 -4.0609 -2.4097 F 0 0 0 0 0 0 -0.3814 1.3423 0.2856 C 0 0 0 0 0 0 -1.2194 1.8094 1.3261 O 0 0 0 0 0 0 0.7706 2.6328 -2.5275 O 0 0 0 0 0 0 0.2303 1.6499 -5.0839 H 0 0 0 0 0 0 -1.5053 1.1135 -5.4257 H 0 0 0 0 0 0 -1.5376 -1.6560 -1.8207 H 0 0 0 0 0 0 -3.8689 -5.0074 -4.0093 H 0 0 0 0 0 0 -4.9053 -4.1688 -5.1668 H 0 0 0 0 0 0 -0.2122 0.2695 0.3839 H 0 0 0 0 0 0 0.5865 1.8363 0.3834 H 0 0 0 0 0 0 -0.8341 1.5845 2.1591 H 0 0 0 0 0 0 1.2565 2.4900 -3.3256 H 0 0 0 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 19 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC00004489 > 3_R_21_5_2_4 > 5_S_7_3_19_6 > 8_S_7_10_2_9 > -2.83825 > 0.000130864 > 1 > 3_R_21_5_2_4 > 5_S_7_3_19_6 > 8_S_7_10_2_9 > 3_R_21_5_2_4 > 5_S_7_3_19_6 > 8_S_7_10_2_9 > ZINC00004489-21 $$$$ ZINC00004564 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 4.3525 1.6286 2.8783 C 0 0 0 0 0 0 3.3077 1.5607 2.0238 C 0 0 0 0 0 0 3.4094 0.9695 0.7741 N 0 0 0 0 0 0 4.6216 0.3571 0.3886 C 0 0 0 0 0 0 4.7455 -0.2098 -0.6927 O 0 0 0 0 0 0 5.6714 0.4416 1.2618 N 0 0 0 0 0 0 5.5883 1.0278 2.4337 C 0 0 0 0 0 0 6.6875 1.0391 3.1962 N 0 0 0 0 0 0 2.2015 0.8398 -0.1245 C 0 0 2 0 0 0 2.5445 0.6201 -1.1385 H 0 0 0 0 0 0 1.2953 2.0435 -0.1899 C 0 0 0 0 0 0 1.6386 3.2769 -0.6008 C 0 0 0 0 0 0 0.7783 4.3088 -0.6506 F 0 0 0 0 0 0 2.8807 3.6192 -0.9798 F 0 0 0 0 0 0 -0.0690 1.5593 0.2155 C 0 0 2 0 0 0 -0.2186 1.8024 1.2683 H 0 0 0 0 0 0 0.0669 0.0358 0.0320 C 0 0 1 0 0 0 -0.0908 -0.2250 -1.0172 H 0 0 0 0 0 0 1.4313 -0.2078 0.3738 O 0 0 0 0 0 0 -0.8529 -0.7876 0.9476 C 0 0 0 0 0 0 -0.9313 -2.1230 0.4867 O 0 0 0 0 0 0 -1.1109 2.1105 -0.5765 O 0 0 0 0 0 0 4.2317 2.1101 3.8374 H 0 0 0 0 0 0 2.3658 1.9804 2.3418 H 0 0 0 0 0 0 7.5105 0.5911 2.8205 H 0 0 0 0 0 0 6.6989 1.4602 4.1104 H 0 0 0 0 0 0 -0.5020 -0.7592 1.9798 H 0 0 0 0 0 0 -1.8599 -0.3679 0.9323 H 0 0 0 0 0 0 -1.4200 -2.6392 1.1090 H 0 0 0 0 0 0 -1.1388 3.0501 -0.4589 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 M END > ZINC00004564 > 9_S_19_3_11_10 > 15_R_22_17_11_16 > 17_S_19_15_20_18 > 2.1797 > 9.87042e-05 > 1 > 9_S_19_3_11_10 > 15_R_22_17_11_16 > 17_S_19_15_20_18 > 9_S_19_3_11_10 > 15_R_22_17_11_16 > 17_S_19_15_20_18 > ZINC00004564-22 $$$$ ZINC00004565 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.4338 1.6820 0.3589 C 0 0 0 0 0 0 -2.2794 1.0052 0.3418 N 0 0 0 0 0 0 -1.1199 1.6800 0.1998 C 0 0 0 0 0 0 -1.1566 3.0889 0.0692 C 0 0 0 0 0 0 -2.4520 3.6687 0.1026 C 0 0 0 0 0 0 -3.6305 3.0002 0.2487 N 0 0 0 0 0 0 -2.2574 5.0228 -0.0491 N 0 0 0 0 0 0 -0.8899 5.1808 -0.1353 C 0 0 0 0 0 0 -0.1913 4.0757 -0.0889 N 0 0 0 0 0 0 -3.3235 6.0610 -0.0956 C 0 0 2 0 0 0 -4.1646 5.6620 0.4760 H 0 0 0 0 0 0 -3.7326 6.4636 -1.4915 C 0 0 0 0 0 0 -4.3966 5.7043 -2.3825 C 0 0 0 0 0 0 -4.7512 4.4280 -2.1671 F 0 0 0 0 0 0 -4.7683 6.1425 -3.5980 F 0 0 0 0 0 0 -3.3738 7.9173 -1.6262 C 0 0 2 0 0 0 -2.3896 7.9836 -2.0922 H 0 0 0 0 0 0 -3.3041 8.3580 -0.1546 C 0 0 1 0 0 0 -4.3108 8.5596 0.2188 H 0 0 0 0 0 0 -2.7872 7.2011 0.5019 O 0 0 0 0 0 0 -2.3759 9.5575 0.0930 C 0 0 0 0 0 0 -2.5899 10.0759 1.3921 O 0 0 0 0 0 0 -4.3280 8.6661 -2.3644 O 0 0 0 0 0 0 0.0172 0.9800 0.1893 N 0 0 0 0 0 0 -4.3255 1.0816 0.4770 H 0 0 0 0 0 0 -0.4247 6.1525 -0.2314 H 0 0 0 0 0 0 -1.3301 9.2784 -0.0396 H 0 0 0 0 0 0 -2.5974 10.3470 -0.6269 H 0 0 0 0 0 0 -2.0052 10.8043 1.5362 H 0 0 0 0 0 0 -4.3901 8.3196 -3.2444 H 0 0 0 0 0 0 -0.0131 -0.0204 0.2946 H 0 0 0 0 0 0 0.8859 1.4850 0.0953 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 24 31 1 0 0 0 24 32 1 0 0 0 M END > ZINC00004565 > 10_S_20_7_12_11 > 16_R_23_18_12_17 > 18_S_20_16_21_19 > 19.4312 > 9.6737e-05 > 1 > 10_S_20_7_12_11 > 16_R_23_18_12_17 > 18_S_20_16_21_19 > 10_S_20_7_12_11 > 16_R_23_18_12_17 > 18_S_20_16_21_19 > ZINC00004565-23 $$$$ ZINC00004740 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.6180 4.5359 -0.0727 C 0 0 0 0 0 0 1.5672 3.4354 -0.0447 N 0 0 0 0 0 0 1.2783 2.0814 -0.0621 C 0 0 0 0 0 0 2.4397 1.3742 -0.0225 C 0 0 0 0 0 0 3.5504 2.2654 0.0245 C 0 0 0 0 0 0 2.9553 3.5039 0.0110 C 0 0 0 0 0 0 3.7703 5.0221 0.0648 Cl 0 0 0 0 0 0 5.0192 1.9198 0.0977 C 0 0 2 0 0 0 5.1536 0.8532 -0.0905 H 0 0 0 0 0 0 5.6733 2.3062 1.4294 C 0 0 2 0 0 0 5.2911 3.2614 1.7913 H 0 0 0 0 0 0 7.1453 2.4346 1.0490 C 0 0 2 0 0 0 7.6422 3.1950 1.6541 H 0 0 0 0 0 0 7.1232 2.7983 -0.4484 C 0 0 1 0 0 0 7.7791 2.1365 -1.0171 H 0 0 0 0 0 0 5.7773 2.6274 -0.8765 O 0 0 0 0 0 0 7.4787 4.2672 -0.7205 C 0 0 0 0 0 0 7.5911 4.4452 -2.1151 O 0 0 0 0 0 0 7.8096 1.1836 1.2527 O 0 0 0 0 0 0 5.5894 1.3075 2.4238 O 0 0 0 0 0 0 2.4446 -0.0323 -0.0270 N 0 0 0 0 0 0 1.2834 -0.6199 -0.0610 C 0 0 0 0 0 0 0.0557 0.0717 -0.1027 N 0 0 0 0 0 0 -0.8154 -0.4250 -0.1307 H 0 0 0 0 0 0 -0.0331 1.4177 -0.1079 C 0 0 0 0 0 0 -1.1028 2.0243 -0.1461 O 0 0 0 0 0 0 1.1445 -1.9874 -0.0617 N 0 0 0 0 0 0 0.0028 4.4657 -0.9699 H 0 0 0 0 0 0 -0.0276 4.4839 0.8042 H 0 0 0 0 0 0 1.1271 5.4985 -0.0752 H 0 0 0 0 0 0 6.7246 4.9415 -0.3121 H 0 0 0 0 0 0 8.4339 4.5265 -0.2627 H 0 0 0 0 0 0 6.7804 4.1347 -2.4986 H 0 0 0 0 0 0 8.6920 1.2511 0.9156 H 0 0 0 0 0 0 6.3556 0.7678 2.2338 H 0 0 0 0 0 0 0.2803 -2.5027 -0.0707 H 0 0 0 0 0 0 1.9616 -2.5788 -0.0194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 25 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 27 36 1 0 0 0 27 37 1 0 0 0 M END > ZINC00004740 > 8_R_16_10_5_9 > 10_R_20_12_8_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > 0.192893 > 0.000100321 > 1 > 8_R_16_10_5_9 > 10_R_20_12_8_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > 8_R_16_10_5_9 > 10_R_20_12_8_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > ZINC00004740-24 $$$$ ZINC00004740 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.3094 4.4280 -0.8320 C 0 0 0 0 0 0 1.3728 3.4690 -0.5767 N 0 0 0 0 0 0 1.2350 2.1970 -0.0433 C 0 0 0 0 0 0 2.4606 1.6280 0.0254 C 0 0 0 0 0 0 3.4702 2.5101 -0.4536 C 0 0 0 0 0 0 2.7385 3.6172 -0.8176 C 0 0 0 0 0 0 3.3607 5.0664 -1.5119 Cl 0 0 0 0 0 0 4.9549 2.2382 -0.5616 C 0 0 2 0 0 0 5.1502 1.6971 -1.4894 H 0 0 0 0 0 0 5.5124 1.4705 0.6421 C 0 0 2 0 0 0 5.0876 1.8595 1.5698 H 0 0 0 0 0 0 7.0099 1.7763 0.5849 C 0 0 2 0 0 0 7.4122 1.9205 1.5895 H 0 0 0 0 0 0 7.1005 3.0585 -0.2710 C 0 0 1 0 0 0 7.6194 2.8549 -1.2100 H 0 0 0 0 0 0 5.7524 3.4096 -0.5504 O 0 0 0 0 0 0 7.7326 4.2520 0.4579 C 0 0 0 0 0 0 7.9321 5.2893 -0.4759 O 0 0 0 0 0 0 7.6852 0.6834 -0.0430 O 0 0 0 0 0 0 5.3390 0.0670 0.5380 O 0 0 0 0 0 0 2.5453 0.3805 0.5135 N 0 0 0 0 0 0 1.4115 -0.3060 0.9369 C 0 0 0 0 0 0 0.2056 0.1830 0.8983 N 0 0 0 0 0 0 3.4991 0.0086 0.5658 H 0 0 0 0 0 0 0.0074 1.4857 0.4008 C 0 0 0 0 0 0 -1.0888 2.0378 0.3229 O 0 0 0 0 0 0 1.6334 -1.5698 1.4170 N 0 0 0 0 0 0 -0.4032 4.0044 -1.5403 H 0 0 0 0 0 0 -0.2130 4.6522 0.0985 H 0 0 0 0 0 0 0.7009 5.3570 -1.2437 H 0 0 0 0 0 0 7.1008 4.5969 1.2779 H 0 0 0 0 0 0 8.7008 3.9792 0.8795 H 0 0 0 0 0 0 7.0960 5.4667 -0.8891 H 0 0 0 0 0 0 8.5962 0.9175 -0.1661 H 0 0 0 0 0 0 6.1925 -0.2013 0.1841 H 0 0 0 0 0 0 0.8620 -2.1353 1.7389 H 0 0 0 0 0 0 2.5251 -2.0335 1.4762 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 25 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 27 36 1 0 0 0 27 37 1 0 0 0 M END > ZINC00004740 > 8_R_16_10_5_9 > 10_R_20_12_8_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > -21.1284 > 7.60422e-05 > 1 > 8_R_16_10_5_9 > 10_R_20_12_8_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > 8_R_16_10_5_9 > 10_R_20_12_8_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > ZINC00004740-25 $$$$ ZINC00004740 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.5649 4.5081 -0.0887 C 0 0 0 0 0 0 1.5119 3.4014 -0.0631 N 0 0 0 0 0 0 1.1934 2.0475 -0.0294 C 0 0 0 0 0 0 2.4179 1.3131 -0.0232 C 0 0 0 0 0 0 3.4936 2.2621 -0.0476 C 0 0 0 0 0 0 2.9012 3.4942 -0.0536 C 0 0 0 0 0 0 3.6341 5.0554 -0.0277 Cl 0 0 0 0 0 0 4.9551 1.9495 -0.0048 C 0 0 2 0 0 0 5.1346 0.9044 -0.2662 H 0 0 0 0 0 0 5.5892 2.2725 1.3459 C 0 0 2 0 0 0 5.2402 3.2344 1.7242 H 0 0 0 0 0 0 7.0713 2.3508 0.9973 C 0 0 2 0 0 0 7.5894 3.0603 1.6443 H 0 0 0 0 0 0 7.0813 2.7792 -0.4876 C 0 0 1 0 0 0 7.6552 2.0669 -1.0833 H 0 0 0 0 0 0 5.7142 2.7538 -0.8937 O 0 0 0 0 0 0 7.5995 4.2128 -0.7078 C 0 0 0 0 0 0 8.0203 4.3763 -2.0477 O 0 0 0 0 0 0 7.6615 1.0596 1.1645 O 0 0 0 0 0 0 5.4003 1.2507 2.2952 O 0 0 0 0 0 0 2.4458 -0.0255 -0.0025 N 0 0 0 0 0 0 1.2474 -0.5913 0.0149 C 0 0 0 0 0 0 0.0505 -0.0278 0.0239 N 0 0 0 0 0 0 -1.1379 2.8618 0.0648 H 0 0 0 0 0 0 0.0012 1.3107 0.0007 C 0 0 0 0 0 0 -1.2160 1.9249 0.0190 O 0 0 0 0 0 0 1.2497 -1.9476 0.0287 N 0 0 0 0 0 0 -0.2078 4.3210 -0.8345 H 0 0 0 0 0 0 0.1064 4.6244 0.8940 H 0 0 0 0 0 0 1.0517 5.4453 -0.3567 H 0 0 0 0 0 0 6.8321 4.9458 -0.4539 H 0 0 0 0 0 0 8.4616 4.4126 -0.0703 H 0 0 0 0 0 0 8.0578 5.2991 -2.2505 H 0 0 0 0 0 0 8.5264 1.0690 0.7786 H 0 0 0 0 0 0 6.1278 0.6587 2.1099 H 0 0 0 0 0 0 0.3822 -2.4012 0.2643 H 0 0 0 0 0 0 2.1161 -2.4034 0.2628 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 25 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 21 2 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 25 1 0 0 0 24 26 1 0 0 0 25 26 1 0 0 0 27 36 1 0 0 0 27 37 1 0 0 0 M END > ZINC00004740 > 8_R_16_10_5_9 > 10_R_20_12_8_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > -82.222 > 7.00957e-05 > 1 > 8_R_16_10_5_9 > 10_R_20_12_8_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > 8_R_16_10_5_9 > 10_R_20_12_8_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > ZINC00004740-26 $$$$ ZINC00004775 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.0913 3.0630 -2.4464 C 0 0 0 0 0 0 -2.5391 4.0405 -3.2752 C 0 0 0 0 0 0 -3.9446 4.3895 -3.1383 C 0 0 0 0 0 0 -4.7147 3.7784 -2.2678 N 0 0 0 0 0 0 -4.2729 2.7848 -1.4427 C 0 0 0 0 0 0 -5.0272 2.2281 -0.6505 O 0 0 0 0 0 0 -2.9142 2.4273 -1.5273 N 0 0 0 0 0 0 -2.4315 1.3073 -0.6312 C 0 0 2 0 0 0 -3.1590 0.5013 -0.7577 H 0 0 0 0 0 0 -2.2875 1.7898 0.8188 C 0 0 0 0 0 0 -0.8229 2.1577 0.8789 C 0 0 2 0 0 0 -0.6706 3.1416 0.4316 H 0 0 0 0 0 0 -0.2041 1.0659 -0.0003 C 0 0 1 0 0 0 -0.1439 0.1322 0.5627 H 0 0 0 0 0 0 -1.1576 0.9068 -1.0513 O 0 0 0 0 0 0 1.1683 1.4477 -0.5780 C 0 0 0 0 0 0 1.7853 0.3192 -1.1691 O 0 0 0 0 0 0 -0.3410 2.1391 2.2106 O 0 0 0 0 0 0 -4.5387 5.3235 -3.8938 N 0 0 0 0 0 0 -1.6860 4.8197 -4.1684 C 0 0 0 0 0 0 -0.4316 4.5021 -4.5333 C 0 0 0 0 0 0 0.4969 5.5130 -5.5771 Cl 0 0 0 0 0 0 -1.0549 2.7753 -2.4986 H 0 0 0 0 0 0 -2.5080 0.9467 1.4750 H 0 0 0 0 0 0 -2.9660 2.6079 1.0613 H 0 0 0 0 0 0 1.0812 2.2575 -1.3024 H 0 0 0 0 0 0 1.8132 1.8020 0.2277 H 0 0 0 0 0 0 2.6600 0.5507 -1.4415 H 0 0 0 0 0 0 -0.8197 2.7758 2.7217 H 0 0 0 0 0 0 -4.0652 5.7579 -4.6681 H 0 0 0 0 0 0 -5.5182 5.4967 -3.7229 H 0 0 0 0 0 0 -2.0768 5.7448 -4.5626 H 0 0 0 0 0 0 0.0783 3.6063 -4.2111 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 M END > ZINC00004775 > 8_S_15_7_10_9 > 11_R_18_13_10_12 > 13_S_15_11_16_14 > 4.39221 > 9.64495e-05 > 1 > 8_S_15_7_10_9 > 11_R_18_13_10_12 > 13_S_15_11_16_14 > 8_S_15_7_10_9 > 11_R_18_13_10_12 > 13_S_15_11_16_14 > ZINC00004775-27 $$$$ ZINC00004835 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.2845 4.7245 2.8365 C 0 0 0 0 0 0 -1.2675 3.3183 2.6438 O 0 0 0 0 0 0 -0.6635 2.9322 1.4507 C 0 0 1 0 0 0 0.3468 3.3501 1.4090 H 0 0 0 0 0 0 -0.5951 1.3859 1.4641 C 0 0 2 0 0 0 0.0433 1.0826 2.2954 H 0 0 0 0 0 0 -0.0203 0.8581 0.1312 C 0 0 1 0 0 0 -0.1177 -0.2276 0.0875 H 0 0 0 0 0 0 -0.7749 1.4967 -1.0366 C 0 0 1 0 0 0 -1.8027 1.1303 -1.0090 H 0 0 0 0 0 0 -0.7910 3.0205 -0.9006 C 0 0 2 0 0 0 0.2230 3.4233 -0.9378 H 0 0 0 0 0 0 -1.3993 3.3672 0.3395 O 0 0 0 0 0 0 -1.5740 3.5686 -2.0902 C 0 0 0 0 0 0 -0.9421 3.1039 -3.2826 O 0 0 0 0 0 0 -0.7991 1.7123 -3.3944 C 0 0 1 0 0 0 -0.1282 1.5447 -4.2387 H 0 0 0 0 0 0 -0.1788 1.1301 -2.2784 O 0 0 0 0 0 0 -2.1386 1.0416 -3.6940 C 0 0 0 0 0 0 -2.3583 -0.3140 -3.3529 C 0 0 0 0 0 0 -3.5829 -0.9426 -3.6548 C 0 0 0 0 0 0 -4.5908 -0.2222 -4.3188 C 0 0 0 0 0 0 -4.3643 1.1089 -4.7073 C 0 0 0 0 0 0 -3.1470 1.7405 -4.3961 C 0 0 0 0 0 0 -5.3274 1.7601 -5.4173 O 0 0 0 0 0 0 -5.8030 -0.7893 -4.5758 O 0 0 0 0 0 0 1.3543 1.1790 0.0151 O 0 0 0 0 0 0 -1.8841 0.8646 1.6976 O 0 0 0 0 0 0 -1.7576 4.9559 3.7908 H 0 0 0 0 0 0 -0.2746 5.1362 2.8557 H 0 0 0 0 0 0 -1.8524 5.2285 2.0533 H 0 0 0 0 0 0 -2.6166 3.2506 -2.0516 H 0 0 0 0 0 0 -1.5715 4.6584 -2.0817 H 0 0 0 0 0 0 -1.5884 -0.8765 -2.8445 H 0 0 0 0 0 0 -3.7515 -1.9703 -3.3677 H 0 0 0 0 0 0 -2.9845 2.7628 -4.7058 H 0 0 0 0 0 0 -5.7917 1.1479 -5.9695 H 0 0 0 0 0 0 -6.4948 -0.1567 -4.4471 H 0 0 0 0 0 0 1.5986 0.9646 -0.8762 H 0 0 0 0 0 0 -2.3178 1.5327 2.2163 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 27 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 27 39 1 0 0 0 28 40 1 0 0 0 M END > ZINC00004835 > 3_R_13_2_5_4 > 5_S_28_3_7_6 > 7_R_27_5_9_8 > 9_R_18_7_11_10 > 11_R_13_9_14_12 > 16_S_18_15_19_17 > 0.774121 > 9.19816e-05 > 1 > 3_R_13_2_5_4 > 5_S_28_3_7_6 > 7_R_27_5_9_8 > 9_R_18_7_11_10 > 11_R_13_9_14_12 > 16_S_18_15_19_17 > 3_R_13_2_5_4 > 5_S_28_3_7_6 > 7_R_27_5_9_8 > 9_R_18_7_11_10 > 11_R_13_9_14_12 > 16_S_18_15_19_17 > ZINC00004835-28 $$$$ ZINC00004857 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 5.1900 2.2782 2.0514 C 0 0 0 0 0 0 6.1593 2.3375 2.9207 N 0 0 0 0 0 0 5.5189 2.6067 4.1284 C 0 0 0 0 0 0 6.0461 2.7770 5.4547 C 0 0 0 0 0 0 7.2113 2.7309 5.8434 O 0 0 0 0 0 0 5.0493 3.0300 6.3970 N 0 0 0 0 0 0 5.4097 3.1471 7.3284 H 0 0 0 0 0 0 3.6972 3.1123 6.0982 C 0 0 0 0 0 0 3.2064 2.9631 4.8866 N 0 0 0 0 0 0 4.1563 2.7105 3.9310 C 0 0 0 0 0 0 3.9428 2.5137 2.5813 N 0 0 0 0 0 0 2.6414 2.5309 1.9180 C 0 0 1 0 0 0 1.8869 2.8683 2.6313 H 0 0 0 0 0 0 2.5739 3.4602 0.7028 C 0 0 0 0 0 0 1.2731 3.0333 0.0146 C 0 0 2 0 0 0 0.4595 3.5046 0.5706 H 0 0 0 0 0 0 1.2081 1.5049 0.2251 C 0 0 1 0 0 0 1.5105 0.9789 -0.6823 H 0 0 0 0 0 0 2.1854 1.1695 1.3694 C 0 0 1 0 0 0 1.7474 0.5319 2.1392 H 0 0 0 0 0 0 3.2154 0.5023 0.8415 F 0 0 0 0 0 0 -0.1158 1.1211 0.5302 O 0 0 0 0 0 0 1.1789 3.4693 -1.4568 C 0 0 0 0 0 0 -0.0909 3.1141 -1.9700 O 0 0 0 0 0 0 2.8369 3.3565 7.0878 N 0 0 0 0 0 0 5.3613 2.0583 1.0068 H 0 0 0 0 0 0 3.4222 3.2924 0.0385 H 0 0 0 0 0 0 2.5692 4.5135 0.9852 H 0 0 0 0 0 0 -0.6598 1.4426 -0.1799 H 0 0 0 0 0 0 1.3063 4.5498 -1.5387 H 0 0 0 0 0 0 1.9631 3.0029 -2.0555 H 0 0 0 0 0 0 -0.1676 3.4395 -2.8566 H 0 0 0 0 0 0 1.8570 3.4052 6.8462 H 0 0 0 0 0 0 3.1208 3.4780 8.0466 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 22 29 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 25 33 1 0 0 0 25 34 1 0 0 0 M END > ZINC00004857 > 12_S_11_19_14_13 > 15_S_17_23_14_16 > 17_S_22_19_15_18 > 19_S_21_17_12_20 > 7.80649 > 6.52248e-05 > 1 > 12_S_11_19_14_13 > 15_S_17_23_14_16 > 17_S_22_19_15_18 > 19_S_21_17_12_20 > 12_S_11_19_14_13 > 15_S_17_23_14_16 > 17_S_22_19_15_18 > 19_S_21_17_12_20 > ZINC00004857-29 $$$$ ZINC00004914 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.6238 2.3440 6.2773 C 0 0 0 0 0 0 -2.6469 2.4108 4.8571 O 0 0 0 0 0 0 -1.7596 1.6146 4.1626 C 0 0 0 0 0 0 -1.7121 1.6238 2.7505 C 0 0 0 0 0 0 -0.7517 0.7548 2.1696 C 0 0 0 0 0 0 0.1024 -0.0709 2.8370 N 0 0 0 0 0 0 -0.0668 0.0401 4.1471 C 0 0 0 0 0 0 -0.9090 0.7978 4.8350 N 0 0 0 0 0 0 0.7524 -0.7356 4.8975 N 0 0 0 0 0 0 -0.8634 0.9352 0.8009 N 0 0 0 0 0 0 -1.8757 1.8173 0.6616 C 0 0 0 0 0 0 -2.4218 2.3061 1.7748 N 0 0 0 0 0 0 -0.0938 0.2201 -0.2664 C 0 0 2 0 0 0 -0.3943 -0.8243 -0.1665 H 0 0 0 0 0 0 1.4137 0.4621 -0.1293 C 0 0 2 0 0 0 1.7702 0.4573 0.9007 H 0 0 0 0 0 0 1.5695 1.7848 -0.8506 C 0 0 2 0 0 0 1.2695 2.6026 -0.1932 H 0 0 0 0 0 0 0.5732 1.6341 -2.0100 C 0 0 1 0 0 0 1.0528 1.1101 -2.8389 H 0 0 0 0 0 0 -0.4617 0.7880 -1.4918 O 0 0 0 0 0 0 -0.0124 2.9759 -2.4818 C 0 0 0 0 0 0 -0.7025 2.8066 -3.7053 O 0 0 0 0 0 0 2.9092 1.9672 -1.2662 O 0 0 0 0 0 0 2.0530 -0.5022 -0.7981 F 0 0 0 0 0 0 -2.8601 1.3397 6.6319 H 0 0 0 0 0 0 -1.6519 2.6416 6.6736 H 0 0 0 0 0 0 -3.3712 3.0245 6.6845 H 0 0 0 0 0 0 0.5453 -0.8249 5.8794 H 0 0 0 0 0 0 1.2694 -1.4678 4.4385 H 0 0 0 0 0 0 -2.2306 2.1223 -0.3140 H 0 0 0 0 0 0 -0.6713 3.4079 -1.7285 H 0 0 0 0 0 0 0.7981 3.6876 -2.6470 H 0 0 0 0 0 0 -1.0198 3.6463 -4.0015 H 0 0 0 0 0 0 3.1939 1.1506 -1.6567 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC00004914 > 13_S_21_10_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > -36.4998 > 4.69774e-05 > 1 > 13_S_21_10_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 13_S_21_10_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC00004914-30 $$$$ ZINC00004965 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.2163 0.9546 -1.0542 C 0 0 0 0 0 0 1.2163 1.8230 -0.8648 N 0 0 0 0 0 0 0.0726 1.4013 -0.2871 C 0 0 0 0 0 0 -0.0413 0.0468 0.1046 C 0 0 0 0 0 0 1.0986 -0.7570 -0.1628 C 0 0 0 0 0 0 2.2624 -0.3452 -0.7452 N 0 0 0 0 0 0 0.7649 -2.0205 0.2928 N 0 0 0 0 0 0 -0.5125 -1.8950 0.8006 C 0 0 0 0 0 0 -1.0405 -0.7021 0.7116 N 0 0 0 0 0 0 1.5877 -3.1955 0.2583 C 0 0 1 0 0 0 2.5254 -2.9083 0.7415 H 0 0 0 0 0 0 1.1139 -4.5509 0.8032 C 0 0 0 0 0 0 1.9989 -5.2198 -0.2570 C 0 0 2 0 0 0 3.0182 -5.2993 0.1278 H 0 0 0 0 0 0 1.8693 -3.9193 -1.0706 C 0 0 2 0 0 0 0.9444 -3.9523 -1.6513 H 0 0 0 0 0 0 3.0264 -3.4668 -1.9505 C 0 0 0 0 0 0 3.1908 -4.4030 -2.9974 O 0 0 0 0 0 0 1.5645 -6.5318 -0.8910 C 0 0 0 0 0 0 1.5628 -7.5329 0.1047 O 0 0 0 0 0 0 -0.9061 2.2918 -0.1091 N 0 0 0 0 0 0 3.1046 1.3611 -1.5185 H 0 0 0 0 0 0 -1.0496 -2.7214 1.2447 H 0 0 0 0 0 0 1.4052 -4.7662 1.8318 H 0 0 0 0 0 0 0.0555 -4.7549 0.6361 H 0 0 0 0 0 0 2.8255 -2.4832 -2.3767 H 0 0 0 0 0 0 3.9510 -3.3870 -1.3772 H 0 0 0 0 0 0 3.8876 -4.1009 -3.5613 H 0 0 0 0 0 0 0.5693 -6.4494 -1.3297 H 0 0 0 0 0 0 2.2475 -6.8145 -1.6937 H 0 0 0 0 0 0 1.3594 -8.3615 -0.3023 H 0 0 0 0 0 0 -1.7625 1.9804 0.3252 H 0 0 0 0 0 0 -0.7722 3.2450 -0.4037 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00004965 > 10_S_7_15_12_11 > 13_R_19_15_12_14 > 15_S_17_10_13_16 > -3.26642 > 8.56523e-05 > 1 > 10_S_7_15_12_11 > 13_R_19_15_12_14 > 15_S_17_10_13_16 > 10_S_7_15_12_11 > 13_R_19_15_12_14 > 15_S_17_10_13_16 > ZINC00004965-31 $$$$ ZINC00005008 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.9293 4.0255 9.3364 C 0 0 0 0 0 0 -2.2840 3.0326 8.5482 O 0 0 0 0 0 0 -1.6107 3.4310 7.4089 C 0 0 0 0 0 0 -0.9713 2.4624 6.6054 C 0 0 0 0 0 0 -0.3103 2.9826 5.4625 C 0 0 0 0 0 0 0.3244 2.0197 4.6548 C 0 0 0 0 0 0 0.3295 0.7055 4.9438 N 0 0 0 0 0 0 -0.3304 0.3357 6.0381 C 0 0 0 0 0 0 -0.9718 1.1391 6.8815 N 0 0 0 0 0 0 0.9711 2.4484 3.5579 N 0 0 0 0 0 0 0.9298 1.7196 2.3102 C 0 0 2 0 0 0 1.1464 0.6655 2.5060 H 0 0 0 0 0 0 1.9124 2.3123 1.2995 C 0 0 2 0 0 0 2.0515 3.3793 1.4850 H 0 0 0 0 0 0 1.1885 2.1071 -0.0395 C 0 0 2 0 0 0 0.9752 3.0731 -0.4993 H 0 0 0 0 0 0 -0.1098 1.3723 0.3387 C 0 0 1 0 0 0 0.0463 0.2916 0.3066 H 0 0 0 0 0 0 -0.3036 1.7791 1.6882 O 0 0 0 0 0 0 -1.3200 1.7780 -0.5172 C 0 0 0 0 0 0 -2.3909 0.8716 -0.3241 O 0 0 0 0 0 0 2.0321 1.3428 -0.8733 O 0 0 0 0 0 0 3.1550 1.6248 1.3311 O 0 0 0 0 0 0 -0.2882 4.3042 5.1678 N 0 0 0 0 0 0 -0.9317 5.1098 6.0058 C 0 0 0 0 0 0 -1.5860 4.7499 7.1039 N 0 0 0 0 0 0 -2.2149 4.7535 9.7234 H 0 0 0 0 0 0 -3.6987 4.5486 8.7666 H 0 0 0 0 0 0 -3.4139 3.5511 10.1894 H 0 0 0 0 0 0 -0.3353 -0.7192 6.2706 H 0 0 0 0 0 0 0.8523 3.4539 3.4958 H 0 0 0 0 0 0 -1.6358 2.7962 -0.2879 H 0 0 0 0 0 0 -1.0436 1.7519 -1.5724 H 0 0 0 0 0 0 -3.1231 1.1431 -0.8558 H 0 0 0 0 0 0 2.7698 1.1556 -0.2884 H 0 0 0 0 0 0 3.4358 1.6083 2.2368 H 0 0 0 0 0 0 -0.9181 6.1645 5.7729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 26 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 37 1 0 0 0 M END > ZINC00005008 > 11_S_19_10_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > -65.5733 > 0.000107188 > 1 > 11_S_19_10_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 11_S_19_10_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC00005008-32 $$$$ ZINC00005081 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 6.6133 -1.4936 -0.3875 C 0 0 0 0 0 0 5.1512 -1.1252 -0.2711 C 0 0 0 0 0 0 4.0833 -1.7694 -0.7479 C 0 0 0 0 0 0 2.9662 -1.0413 -0.3794 N 0 0 0 0 0 0 1.6762 -1.3501 -0.6637 C 0 0 0 0 0 0 1.3277 -2.3425 -1.3068 O 0 0 0 0 0 0 0.7311 -0.3383 -0.1029 C 0 0 0 0 0 0 1.2591 0.7243 0.5923 C 0 0 0 0 0 0 2.5875 1.0098 0.8579 N 0 0 0 0 0 0 3.3672 0.0958 0.3528 C 0 0 0 0 0 0 4.7459 0.0096 0.4000 N 0 0 0 0 0 0 5.3697 0.6553 0.8592 H 0 0 0 0 0 0 0.1766 1.4982 0.9983 N 0 0 0 0 0 0 -0.9099 0.8591 0.5259 C 0 0 0 0 0 0 -0.6577 -0.2590 -0.1522 N 0 0 0 0 0 0 0.2032 2.7300 1.7705 C 0 0 0 0 0 0 -0.0270 3.8274 0.9330 O 0 0 0 0 0 0 0.9851 4.1585 -0.0238 C 0 0 0 0 0 0 0.3576 5.2004 -0.9663 C 0 0 0 0 0 0 -0.0439 6.3239 -0.2066 O 0 0 0 0 0 0 2.3407 4.5816 0.5971 C 0 0 0 0 0 0 2.2174 5.7854 1.3253 O 0 0 0 0 0 0 6.9072 -1.5442 -1.4366 H 0 0 0 0 0 0 7.2527 -0.7648 0.1113 H 0 0 0 0 0 0 6.7932 -2.4704 0.0631 H 0 0 0 0 0 0 3.9799 -2.6829 -1.3184 H 0 0 0 0 0 0 -1.9126 1.2298 0.6819 H 0 0 0 0 0 0 -0.6011 2.6821 2.5050 H 0 0 0 0 0 0 1.1424 2.8058 2.3179 H 0 0 0 0 0 0 1.1804 3.2790 -0.6385 H 0 0 0 0 0 0 1.0644 5.5073 -1.7382 H 0 0 0 0 0 0 -0.5127 4.7784 -1.4709 H 0 0 0 0 0 0 -0.5909 5.9802 0.4923 H 0 0 0 0 0 0 2.7710 3.8069 1.2297 H 0 0 0 0 0 0 3.0602 4.7495 -0.2046 H 0 0 0 0 0 0 1.5480 6.3022 0.8792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00005081 > 45.6944 > 6.4547e-05 > 1 > ZINC00005081-33 $$$$ ZINC00005166 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.3746 1.1280 2.3222 C 0 0 0 0 0 0 -0.7031 1.5878 1.3124 C 0 0 0 0 0 0 -0.1216 1.4225 -0.1251 C 0 0 0 0 0 0 -1.2537 1.9907 -1.4569 S 0 0 0 0 0 0 -1.2628 3.4601 -1.4923 O 0 0 0 0 0 0 -1.0089 1.2013 -2.6718 O 0 0 0 0 0 0 -2.8131 1.4921 -0.7961 C 0 0 0 0 0 0 -3.0655 1.0048 0.4495 C 0 0 0 0 0 0 -4.4758 0.8035 0.4890 C 0 0 0 0 0 0 -4.9591 1.1820 -0.7346 C 0 0 0 0 0 0 -3.9470 1.6233 -1.5348 O 0 0 0 0 0 0 -6.6052 1.2472 -1.4056 S 0 0 0 0 0 0 -6.7449 0.1048 -2.3167 O 0 0 0 0 0 0 -7.5334 1.4666 -0.2888 O 0 0 0 0 0 0 -6.6029 2.6471 -2.3646 N 0 0 0 0 0 0 -2.0107 0.7357 1.4939 C 0 0 1 0 0 0 -2.4442 0.9324 2.4766 H 0 0 0 0 0 0 -1.6595 -0.6281 1.4411 O 0 0 0 0 0 0 -1.0034 3.0690 1.6368 C 0 0 0 0 0 0 1.2603 1.7628 2.2802 H 0 0 0 0 0 0 -0.0007 1.1574 3.3457 H 0 0 0 0 0 0 0.7059 0.1065 2.1304 H 0 0 0 0 0 0 0.0583 0.3664 -0.3235 H 0 0 0 0 0 0 0.8196 1.9478 -0.2641 H 0 0 0 0 0 0 -5.0819 0.4307 1.3016 H 0 0 0 0 0 0 -5.9714 2.4938 -3.1478 H 0 0 0 0 0 0 -7.5511 2.8107 -2.6920 H 0 0 0 0 0 0 -2.4315 -1.1456 1.6156 H 0 0 0 0 0 0 -1.8191 3.4769 1.0404 H 0 0 0 0 0 0 -1.2903 3.1950 2.6815 H 0 0 0 0 0 0 -0.1312 3.7002 1.4621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00005166 > 16_S_18_8_2_17 > -37.2152 > 6.9754e-05 > 1 > 16_S_18_8_2_17 > 16_S_18_8_2_17 > ZINC00005166-34 $$$$ ZINC00005231 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.8768 2.0374 -7.4913 C 0 0 0 0 0 0 -0.4550 3.0484 -6.5114 C 0 0 0 0 0 0 -0.1100 3.8962 -5.7031 C 0 0 0 0 0 0 0.2954 4.8573 -4.7237 C 0 0 0 0 0 0 0.3297 4.5954 -3.3969 C 0 0 0 0 0 0 0.7395 5.5482 -2.4724 N 0 0 0 0 0 0 1.0797 6.8431 -2.9119 C 0 0 0 0 0 0 1.3983 7.7164 -2.1117 O 0 0 0 0 0 0 1.0485 7.0874 -4.2564 N 0 0 0 0 0 0 0.6887 6.1911 -5.1479 C 0 0 0 0 0 0 0.7060 6.5876 -6.4297 N 0 0 0 0 0 0 0.7460 5.2955 -0.9777 C 0 0 2 0 0 0 0.1028 6.0728 -0.5584 H 0 0 0 0 0 0 2.1784 5.3024 -0.4127 C 0 0 2 0 0 0 2.8488 5.9942 -0.9229 H 0 0 0 0 0 0 2.5555 3.8431 -0.5434 C 0 0 2 0 0 0 2.8280 3.6259 -1.5777 H 0 0 0 0 0 0 1.2354 3.1524 -0.1854 C 0 0 1 0 0 0 1.1134 3.1357 0.8995 H 0 0 0 0 0 0 0.2350 4.0114 -0.7385 O 0 0 0 0 0 0 1.1113 1.7358 -0.7690 C 0 0 0 0 0 0 0.0169 1.0607 -0.1786 O 0 0 0 0 0 0 3.6293 3.5135 0.3213 O 0 0 0 0 0 0 2.1255 5.6358 0.8821 F 0 0 0 0 0 0 -1.2600 1.1579 -6.9735 H 0 0 0 0 0 0 -1.6615 2.4445 -8.1293 H 0 0 0 0 0 0 -0.0289 1.7449 -8.1109 H 0 0 0 0 0 0 0.0209 3.6142 -3.0685 H 0 0 0 0 0 0 0.9848 7.5380 -6.6221 H 0 0 0 0 0 0 0.4280 5.9650 -7.1714 H 0 0 0 0 0 0 2.0172 1.1701 -0.5453 H 0 0 0 0 0 0 1.0069 1.7599 -1.8536 H 0 0 0 0 0 0 -0.0226 0.1790 -0.5169 H 0 0 0 0 0 0 3.4595 3.9310 1.1563 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 3 0 0 0 3 4 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC00005231 > 12_S_20_6_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 5.24232 > 0.000158136 > 1 > 12_S_20_6_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_6_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC00005231-35 $$$$ ZINC00005235 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.9389 -3.7807 2.8008 C 0 0 0 0 0 0 1.1653 -3.9506 1.4861 C 0 0 0 0 0 0 1.6750 -2.8518 0.5695 C 0 0 1 0 0 0 2.6480 -2.5140 0.9315 H 0 0 0 0 0 0 1.8257 -3.5228 -0.8053 C 0 0 0 0 0 0 0.8629 -4.7112 -0.7663 C 0 0 2 0 0 0 -0.1483 -4.3528 -0.9685 H 0 0 0 0 0 0 0.9482 -5.2255 0.6799 C 0 0 2 0 0 0 1.8572 -5.8217 0.7796 H 0 0 0 0 0 0 -0.2721 -6.0840 1.0802 C 0 0 0 0 0 0 -0.0877 -6.7343 2.3251 O 0 0 0 0 0 0 1.1990 -5.7022 -1.7163 O 0 0 0 0 0 0 0.7826 -1.6980 0.5069 N 0 0 0 0 0 0 -0.5719 -1.6138 0.7349 C 0 0 0 0 0 0 -1.0686 -0.4222 0.5566 N 0 0 0 0 0 0 0.0258 0.3517 0.1754 C 0 0 0 0 0 0 1.1659 -0.4256 0.1368 C 0 0 0 0 0 0 2.4282 -0.0172 -0.2064 N 0 0 0 0 0 0 2.5069 1.2598 -0.5142 C 0 0 0 0 0 0 1.4211 2.1234 -0.5027 N 0 0 0 0 0 0 1.4974 3.0976 -0.7405 H 0 0 0 0 0 0 0.1216 1.7446 -0.1655 C 0 0 0 0 0 0 -0.7583 2.6023 -0.1968 O 0 0 0 0 0 0 3.7033 1.7406 -0.8554 N 0 0 0 0 0 0 1.1242 -2.8285 3.2759 H 0 0 0 0 0 0 0.5811 -4.5853 3.4257 H 0 0 0 0 0 0 1.6348 -2.8452 -1.6386 H 0 0 0 0 0 0 2.8502 -3.8844 -0.9101 H 0 0 0 0 0 0 -1.1785 -5.4783 1.1113 H 0 0 0 0 0 0 -0.4308 -6.8523 0.3215 H 0 0 0 0 0 0 -0.7702 -7.3794 2.4391 H 0 0 0 0 0 0 1.1714 -5.3230 -2.5827 H 0 0 0 0 0 0 -1.1814 -2.4539 1.0381 H 0 0 0 0 0 0 4.4795 1.0938 -0.8503 H 0 0 0 0 0 0 3.8598 2.7052 -1.1003 H 0 0 0 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 13 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 12 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC00005235 > 3_R_13_2_5_4 > 6_R_12_8_5_7 > 8_S_6_10_2_9 > 7.57101 > 0.000100109 > 1 > 3_R_13_2_5_4 > 6_R_12_8_5_7 > 8_S_6_10_2_9 > 3_R_13_2_5_4 > 6_R_12_8_5_7 > 8_S_6_10_2_9 > ZINC00005235-36 $$$$ ZINC00005285 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.2308 3.0011 -2.2677 C 0 0 0 0 0 0 -2.8428 3.9567 -3.0016 C 0 0 0 0 0 0 -4.2911 3.9532 -2.9894 C 0 0 0 0 0 0 -4.9606 3.0588 -2.2966 N 0 0 0 0 0 0 -4.3534 2.0836 -1.5549 C 0 0 0 0 0 0 -5.0072 1.2610 -0.9220 O 0 0 0 0 0 0 -2.9442 2.0633 -1.5327 N 0 0 0 0 0 0 -2.2722 0.9680 -0.7375 C 0 0 2 0 0 0 -2.7865 0.0448 -1.0171 H 0 0 0 0 0 0 -2.3252 1.2760 0.7650 C 0 0 0 0 0 0 -0.9708 1.9050 1.0029 C 0 0 2 0 0 0 -0.9899 2.9527 0.6975 H 0 0 0 0 0 0 -0.0903 1.0861 0.0532 C 0 0 1 0 0 0 0.1100 0.1062 0.4917 H 0 0 0 0 0 0 -0.9207 0.9179 -1.0952 O 0 0 0 0 0 0 1.2181 1.7908 -0.3393 C 0 0 0 0 0 0 2.0869 0.8834 -0.9915 O 0 0 0 0 0 0 -0.5818 1.7918 2.3599 O 0 0 0 0 0 0 -4.9990 4.8565 -3.6804 N 0 0 0 0 0 0 -1.9397 5.1211 -3.9049 Cl 0 0 0 0 0 0 -1.1520 2.9886 -2.2729 H 0 0 0 0 0 0 -3.1696 1.9107 1.0350 H 0 0 0 0 0 0 -2.4166 0.3279 1.2969 H 0 0 0 0 0 0 1.0246 2.6562 -0.9734 H 0 0 0 0 0 0 1.7199 2.1524 0.5595 H 0 0 0 0 0 0 2.8972 1.3239 -1.1973 H 0 0 0 0 0 0 -1.2064 2.2525 2.9014 H 0 0 0 0 0 0 -6.0054 4.8005 -3.6454 H 0 0 0 0 0 0 -4.5300 5.5520 -4.2405 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00005285 > 8_S_15_7_10_9 > 11_R_18_13_10_12 > 13_S_15_11_16_14 > 4.04729 > 8.02375e-05 > 1 > 8_S_15_7_10_9 > 11_R_18_13_10_12 > 13_S_15_11_16_14 > 8_S_15_7_10_9 > 11_R_18_13_10_12 > 13_S_15_11_16_14 > ZINC00005285-37 $$$$ ZINC00005751 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.4288 5.0685 0.0228 C 0 0 0 0 0 0 2.5130 3.9794 -0.2784 N 0 0 0 0 0 0 1.1821 4.0105 -0.0804 C 0 0 0 0 0 0 0.3631 2.9005 -0.4026 C 0 0 0 0 0 0 -1.0235 3.0664 -0.1471 C 0 0 0 0 0 0 -1.6227 4.1807 0.3607 N 0 0 0 0 0 0 -0.7254 5.1298 0.6156 C 0 0 0 0 0 0 0.5937 5.1192 0.4332 N 0 0 0 0 0 0 -1.2337 6.2801 1.1351 N 0 0 0 0 0 0 -1.6142 1.8782 -0.5141 N 0 0 0 0 0 0 -0.5859 1.0985 -1.0029 C 0 0 0 0 0 0 0.6038 1.6403 -0.9376 N 0 0 0 0 0 0 -3.0741 1.5761 -0.4430 C 0 0 2 0 0 0 -3.5434 2.3118 -1.0982 H 0 0 0 0 0 0 -3.6103 1.6045 1.0049 C 0 0 0 0 0 0 -4.4184 0.3207 1.0930 C 0 0 2 0 0 0 -4.4190 -0.0838 2.1061 H 0 0 0 0 0 0 -3.7025 -0.6056 0.0980 C 0 0 1 0 0 0 -4.3880 -1.3532 -0.3043 H 0 0 0 0 0 0 -3.2661 0.2820 -0.9331 O 0 0 0 0 0 0 -2.4760 -1.3119 0.7168 C 0 0 0 0 0 0 -1.9607 -2.2764 -0.1815 O 0 0 0 0 0 0 -5.7709 0.5199 0.7104 O 0 0 0 0 0 0 -2.6181 1.5581 1.8988 F 0 0 0 0 0 0 -4.3648 2.6834 1.2278 F 0 0 0 0 0 0 3.1655 5.9572 -0.5522 H 0 0 0 0 0 0 3.3828 5.3224 1.0827 H 0 0 0 0 0 0 4.4537 4.7894 -0.2218 H 0 0 0 0 0 0 2.9266 3.1453 -0.6723 H 0 0 0 0 0 0 -0.6335 7.0885 1.1722 H 0 0 0 0 0 0 -2.2320 6.4108 1.1156 H 0 0 0 0 0 0 -0.7501 0.1051 -1.4051 H 0 0 0 0 0 0 -1.6921 -0.6074 0.9948 H 0 0 0 0 0 0 -2.7719 -1.8314 1.6292 H 0 0 0 0 0 0 -1.2327 -2.7241 0.2245 H 0 0 0 0 0 0 -6.0950 1.2799 1.1728 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC00005751 > 13_S_20_10_15_14 > 16_S_23_15_18_17 > 18_S_20_16_21_19 > 12.7121 > 9.25768e-05 > 1 > 13_S_20_10_15_14 > 16_S_23_15_18_17 > 18_S_20_16_21_19 > 13_S_20_10_15_14 > 16_S_23_15_18_17 > 18_S_20_16_21_19 > ZINC00005751-38 $$$$ ZINC00005868 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -2.1496 4.7541 8.3115 C 0 0 0 0 0 0 -1.7196 5.4320 7.1441 O 0 0 0 0 0 0 -1.2096 4.7209 6.1223 C 0 0 0 0 0 0 -1.0832 3.4960 6.1461 O 0 0 0 0 0 0 -0.8060 5.5700 4.9642 C 0 0 0 0 0 0 -0.8464 6.9836 5.0263 C 0 0 0 0 0 0 -0.4556 7.7551 3.9164 C 0 0 0 0 0 0 -0.0198 7.1206 2.7410 C 0 0 0 0 0 0 0.0391 5.7164 2.6530 C 0 0 0 0 0 0 -0.3667 4.9466 3.7729 C 0 0 0 0 0 0 0.5010 5.1969 1.4579 O 0 0 0 0 0 0 0.6124 3.8131 1.3380 C 0 0 2 0 0 0 1.1834 3.3982 2.1732 H 0 0 0 0 0 0 1.3251 3.5458 -0.0064 C 0 0 2 0 0 0 0.7668 4.0377 -0.8057 H 0 0 0 0 0 0 1.3780 2.0277 -0.2108 C 0 0 1 0 0 0 1.9806 1.5700 0.5776 H 0 0 0 0 0 0 -0.0373 1.4541 -0.1923 C 0 0 2 0 0 0 -0.6264 1.8652 -1.0143 H 0 0 0 0 0 0 -0.6834 1.8124 1.1640 C 0 0 1 0 0 0 -0.1135 1.3602 1.9787 H 0 0 0 0 0 0 -0.6599 3.2370 1.2756 O 0 0 0 0 0 0 -2.1532 1.3757 1.2612 C 0 0 0 0 0 0 -2.5861 1.4602 2.6073 O 0 0 0 0 0 0 0.1228 0.0671 -0.3834 O 0 0 0 0 0 0 1.9850 1.7586 -1.4593 O 0 0 0 0 0 0 2.6704 3.9889 0.0060 O 0 0 0 0 0 0 0.3492 7.8610 1.6603 O 0 0 0 0 0 0 -2.9431 4.0431 8.0775 H 0 0 0 0 0 0 -1.3227 4.2128 8.7732 H 0 0 0 0 0 0 -2.5359 5.4701 9.0365 H 0 0 0 0 0 0 -1.1767 7.4916 5.9208 H 0 0 0 0 0 0 -0.4921 8.8337 3.9648 H 0 0 0 0 0 0 -0.3631 3.8666 3.7370 H 0 0 0 0 0 0 -2.7863 1.9844 0.6145 H 0 0 0 0 0 0 -2.2569 0.3394 0.9354 H 0 0 0 0 0 0 -3.4954 1.2075 2.6533 H 0 0 0 0 0 0 0.7975 -0.0011 -1.0526 H 0 0 0 0 0 0 2.7400 2.3376 -1.4857 H 0 0 0 0 0 0 2.6667 4.8907 0.2984 H 0 0 0 0 0 0 0.5003 7.2798 0.9297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 27 40 1 0 0 0 28 41 1 0 0 0 M END > ZINC00005868 > 12_R_11_22_14_13 > 14_S_27_12_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 21.4212 > 9.74317e-05 > 1 > 12_R_11_22_14_13 > 14_S_27_12_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 12_R_11_22_14_13 > 14_S_27_12_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > ZINC00005868-39 $$$$ ZINC00005960 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.7055 1.6680 5.4266 C 0 0 0 0 0 0 2.3678 1.6721 4.6802 C 0 0 1 0 0 0 1.6225 1.0916 5.2279 H 0 0 0 0 0 0 1.8295 3.0651 4.3584 C 0 0 1 0 0 0 2.6420 3.7114 4.0201 H 0 0 0 0 0 0 0.8813 2.7953 3.1958 C 0 0 1 0 0 0 0.8644 3.6338 2.4977 H 0 0 0 0 0 0 1.4305 1.5004 2.5605 C 0 0 2 0 0 0 0.6709 0.7178 2.5929 H 0 0 0 0 0 0 2.5208 1.0973 3.3983 O 0 0 0 0 0 0 1.8768 1.7227 1.1334 C 0 0 0 0 0 0 1.2097 1.3421 -0.0730 C 0 0 0 0 0 0 2.0450 1.8025 -1.0550 C 0 0 0 0 0 0 3.1223 2.4032 -0.4499 N 0 0 0 0 0 0 3.9266 2.7918 -0.9166 H 0 0 0 0 0 0 3.0219 2.3699 0.8947 N 0 0 0 0 0 0 1.8316 1.6728 -2.5176 C 0 0 0 0 0 0 0.9523 0.9511 -2.9772 O 0 0 0 0 0 0 2.5988 2.3980 -3.3268 N 0 0 0 0 0 0 0.0218 0.6735 -0.1888 O 0 0 0 0 0 0 -0.4086 2.6395 3.7606 O 0 0 0 0 0 0 1.1448 3.6448 5.4671 O 0 0 0 0 0 0 4.4695 2.2104 4.8691 H 0 0 0 0 0 0 3.6111 2.1269 6.4103 H 0 0 0 0 0 0 4.0620 0.6475 5.5676 H 0 0 0 0 0 0 3.2678 3.0567 -2.9731 H 0 0 0 0 0 0 2.4254 2.3069 -4.3154 H 0 0 0 0 0 0 -0.1880 0.4753 -1.0945 H 0 0 0 0 0 0 -0.3049 3.0596 4.6142 H 0 0 0 0 0 0 1.7694 3.7540 6.1698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 M END > ZINC00005960 > 2_S_10_4_1_3 > 4_S_22_6_2_5 > 6_R_21_4_8_7 > 8_R_10_6_11_9 > 33.0662 > 0.000122095 > 1 > 2_S_10_4_1_3 > 4_S_22_6_2_5 > 6_R_21_4_8_7 > 8_R_10_6_11_9 > 2_S_10_4_1_3 > 4_S_22_6_2_5 > 6_R_21_4_8_7 > 8_R_10_6_11_9 > ZINC00005960-40 $$$$ ZINC00005960 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.8432 2.3809 5.2343 C 0 0 0 0 0 0 2.5404 1.8612 4.6187 C 0 0 1 0 0 0 2.0962 1.0953 5.2582 H 0 0 0 0 0 0 1.5136 2.9509 4.3024 C 0 0 1 0 0 0 2.0097 3.8227 3.8712 H 0 0 0 0 0 0 0.6409 2.2896 3.2405 C 0 0 1 0 0 0 0.2571 3.0190 2.5264 H 0 0 0 0 0 0 1.5675 1.2292 2.6096 C 0 0 2 0 0 0 1.1342 0.2343 2.7239 H 0 0 0 0 0 0 2.7932 1.2841 3.3500 O 0 0 0 0 0 0 1.9258 1.4491 1.1683 C 0 0 0 0 0 0 1.2148 1.8774 0.0792 C 0 0 0 0 0 0 2.1537 1.8242 -1.0040 C 0 0 0 0 0 0 3.3526 1.3985 -0.6166 N 0 0 0 0 0 0 3.9342 0.8331 1.3032 H 0 0 0 0 0 0 3.1902 1.1678 0.7028 N 0 0 0 0 0 0 1.7897 2.2138 -2.4111 C 0 0 0 0 0 0 0.6718 2.6135 -2.7302 O 0 0 0 0 0 0 2.7853 2.0854 -3.2773 N 0 0 0 0 0 0 -0.0949 2.2689 0.0348 O 0 0 0 0 0 0 -0.4427 1.6989 3.9339 O 0 0 0 0 0 0 0.7508 3.3200 5.4487 O 0 0 0 0 0 0 4.3192 3.1209 4.5905 H 0 0 0 0 0 0 3.6631 2.8426 6.2050 H 0 0 0 0 0 0 4.5513 1.5653 5.3820 H 0 0 0 0 0 0 3.6533 1.7433 -2.8873 H 0 0 0 0 0 0 2.6562 2.3127 -4.2467 H 0 0 0 0 0 0 -0.3596 2.4926 -0.8529 H 0 0 0 0 0 0 -0.4685 2.2079 4.7435 H 0 0 0 0 0 0 1.3346 3.7186 6.0781 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 M END > ZINC00005960 > 2_S_10_4_1_3 > 4_S_22_6_2_5 > 6_R_21_4_8_7 > 8_R_10_6_11_9 > 26.0691 > 0.000148999 > 1 > 2_S_10_4_1_3 > 4_S_22_6_2_5 > 6_R_21_4_8_7 > 8_R_10_6_11_9 > 2_S_10_4_1_3 > 4_S_22_6_2_5 > 6_R_21_4_8_7 > 8_R_10_6_11_9 > ZINC00005960-41 $$$$ ZINC00006044 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.7630 -2.8549 -2.9802 C 0 0 0 0 0 0 -1.7315 -1.5149 -2.8088 C 0 0 0 0 0 0 -1.9446 -0.6183 -3.8502 N 0 0 0 0 0 0 -2.1869 -1.1286 -5.1477 C 0 0 0 0 0 0 -2.3585 -0.3844 -6.1092 O 0 0 0 0 0 0 -2.2181 -2.4873 -5.3045 N 0 0 0 0 0 0 -2.0266 -3.3290 -4.3168 C 0 0 0 0 0 0 -2.0826 -4.6347 -4.5994 N 0 0 0 0 0 0 -1.9012 0.8455 -3.6098 C 0 0 2 0 0 0 -2.5151 1.3206 -4.3779 H 0 0 0 0 0 0 -0.4836 1.4273 -3.7673 C 0 0 0 0 0 0 0.3384 1.3145 -2.4749 C 0 0 2 0 0 0 0.5932 0.2685 -2.3001 H 0 0 0 0 0 0 -0.4632 1.8638 -1.2664 C 0 0 1 0 0 0 -0.6740 2.9252 -1.4151 H 0 0 0 0 0 0 -1.6779 1.1238 -1.1788 O 0 0 0 0 0 0 -2.5526 1.3098 -2.2872 C 0 0 0 0 0 0 0.2514 1.6560 0.0840 C 0 0 0 0 0 0 -0.3086 2.4992 1.0737 O 0 0 0 0 0 0 1.5350 2.0426 -2.6825 O 0 0 0 0 0 0 -1.5946 -3.5066 -2.1354 H 0 0 0 0 0 0 -1.5293 -1.1663 -1.8106 H 0 0 0 0 0 0 -1.9543 -5.3405 -3.8924 H 0 0 0 0 0 0 -2.2695 -4.8925 -5.5578 H 0 0 0 0 0 0 -0.5779 2.4832 -4.0262 H 0 0 0 0 0 0 0.0367 0.9611 -4.6052 H 0 0 0 0 0 0 -2.8173 2.3669 -2.3490 H 0 0 0 0 0 0 -3.4847 0.7725 -2.1090 H 0 0 0 0 0 0 0.1938 0.6121 0.3950 H 0 0 0 0 0 0 1.3082 1.9095 0.0023 H 0 0 0 0 0 0 0.0273 2.2527 1.9218 H 0 0 0 0 0 0 2.0815 1.9854 -1.9146 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00006044 > 9_R_3_17_11_10 > 12_R_20_14_11_13 > 14_S_16_12_18_15 > 0.212827 > 0.000148177 > 1 > 9_R_3_17_11_10 > 12_R_20_14_11_13 > 14_S_16_12_18_15 > 9_R_3_17_11_10 > 12_R_20_14_11_13 > 14_S_16_12_18_15 > ZINC00006044-42 $$$$ ZINC00006098 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 3.0473 -1.7329 -0.7861 C 0 0 0 0 0 0 1.7556 -1.7757 -0.6971 N 0 0 0 0 0 0 1.3695 -0.4814 -0.3787 C 0 0 0 0 0 0 0.1399 0.0250 -0.1503 C 0 0 0 0 0 0 -0.0042 1.3751 0.1986 N 0 0 0 0 0 0 1.1500 2.2228 0.2351 C 0 0 0 0 0 0 1.0497 3.4281 0.4461 O 0 0 0 0 0 0 2.3868 1.6756 0.0093 N 0 0 0 0 0 0 2.4733 0.4014 -0.2788 C 0 0 0 0 0 0 3.5899 -0.4200 -0.5639 N 0 0 0 0 0 0 5.0182 -0.0015 -0.5251 C 0 0 2 0 0 0 5.0111 1.0597 -0.2657 H 0 0 0 0 0 0 5.7465 -0.3057 -1.8352 C 0 0 2 0 0 0 5.3417 -1.1954 -2.3179 H 0 0 0 0 0 0 7.1611 -0.5477 -1.3225 C 0 0 2 0 0 0 7.7267 -1.2050 -1.9850 H 0 0 0 0 0 0 6.9528 -1.1558 0.0770 C 0 0 1 0 0 0 7.7004 -0.7778 0.7766 H 0 0 0 0 0 0 5.6444 -0.7437 0.4751 O 0 0 0 0 0 0 6.9809 -2.6977 0.0670 C 0 0 0 0 0 0 7.1654 -3.1866 1.3800 O 0 0 0 0 0 0 7.8541 0.6987 -1.2326 O 0 0 0 0 0 0 5.8118 0.7939 -2.7084 O 0 0 0 0 0 0 -1.3310 1.9296 0.3256 C 0 0 0 0 0 0 -1.6837 2.9121 1.4278 C 0 0 0 0 0 0 -2.2182 1.5010 1.4773 C 0 0 0 0 0 0 -0.9741 -0.7956 -0.2454 N 0 0 0 0 0 0 3.7297 -2.5557 -1.0026 H 0 0 0 0 0 0 6.0690 -3.1077 -0.3678 H 0 0 0 0 0 0 7.8166 -3.0587 -0.5340 H 0 0 0 0 0 0 7.0855 -4.1289 1.3824 H 0 0 0 0 0 0 8.6272 0.5816 -0.6975 H 0 0 0 0 0 0 6.5650 1.2841 -2.3780 H 0 0 0 0 0 0 -1.8349 2.1074 -0.6227 H 0 0 0 0 0 0 -0.9217 3.1760 2.1590 H 0 0 0 0 0 0 -2.3787 3.7110 1.1777 H 0 0 0 0 0 0 -3.2781 1.3611 1.2744 H 0 0 0 0 0 0 -1.7954 0.8397 2.2314 H 0 0 0 0 0 0 -1.8597 -0.5091 0.1429 H 0 0 0 0 0 0 -0.8320 -1.7904 -0.3559 H 0 0 0 0 0 0 1 10 1 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 24 34 1 0 0 0 25 26 1 0 0 0 25 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 26 38 1 0 0 0 27 39 1 0 0 0 27 40 1 0 0 0 M END > ZINC00006098 > 11_S_19_10_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 69.936 > 9.14496e-05 > 1 > 11_S_19_10_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 11_S_19_10_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC00006098-43 $$$$ ZINC00006272 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.6882 3.5001 0.9214 C 0 0 0 0 0 0 0.9326 2.2040 0.6974 N 0 0 0 0 0 0 -0.0216 1.4376 0.1304 C 0 0 0 0 0 0 -1.2615 2.0257 -0.2133 C 0 0 0 0 0 0 -1.3781 3.4087 0.0873 C 0 0 0 0 0 0 -0.4222 4.1970 0.6593 N 0 0 0 0 0 0 -2.6515 3.7630 -0.3239 N 0 0 0 0 0 0 -3.1965 2.6056 -0.8435 C 0 0 0 0 0 0 -2.4273 1.5495 -0.7976 N 0 0 0 0 0 0 -3.2552 5.0642 -0.2447 C 0 0 1 0 0 0 -2.5472 5.7428 -0.7283 H 0 0 0 0 0 0 -4.6816 5.3411 -0.7484 C 0 0 0 0 0 0 -4.7945 6.4272 0.3308 C 0 0 2 0 0 0 -3.7178 5.6419 1.1069 C 0 0 2 0 0 0 -4.2002 4.8365 1.6655 H 0 0 0 0 0 0 -2.7389 6.3803 2.0120 C 0 0 0 0 0 0 -3.4171 6.8112 3.1776 O 0 0 0 0 0 0 -6.1323 6.7277 1.0005 C 0 0 0 0 0 0 -7.1450 6.8773 0.0222 O 0 0 0 0 0 0 -4.2773 7.5635 -0.1499 F 0 0 0 0 0 0 0.2532 0.1487 -0.0832 N 0 0 0 0 0 0 1.4985 4.0557 1.3738 H 0 0 0 0 0 0 -4.1918 2.5622 -1.2635 H 0 0 0 0 0 0 -4.7540 5.7135 -1.7706 H 0 0 0 0 0 0 -5.3833 4.5253 -0.5710 H 0 0 0 0 0 0 -1.9179 5.7260 2.3055 H 0 0 0 0 0 0 -2.2976 7.2371 1.5009 H 0 0 0 0 0 0 -2.7964 7.2555 3.7372 H 0 0 0 0 0 0 -6.4163 5.9231 1.6797 H 0 0 0 0 0 0 -6.0614 7.6350 1.6023 H 0 0 0 0 0 0 -7.9122 7.2415 0.4367 H 0 0 0 0 0 0 1.1538 -0.2183 0.1768 H 0 0 0 0 0 0 -0.4567 -0.4275 -0.5109 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00006272 > 10_S_7_14_12_11 > 13_S_20_18_14_12 > 14_S_13_16_10_15 > 7.67954 > 6.3542e-05 > 1 > 10_S_7_14_12_11 > 13_S_20_18_14_12 > 14_S_13_16_10_15 > 10_S_7_14_12_11 > 13_S_20_18_14_12 > 14_S_13_16_10_15 > ZINC00006272-44 $$$$ ZINC00006470 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -3.4042 0.2242 3.1463 C 0 0 0 0 0 0 -2.5730 0.3285 2.0991 C 0 0 0 0 0 0 -3.0232 0.3396 0.6517 C 0 0 0 0 0 0 -2.7064 1.6129 0.0044 N 0 0 0 0 0 0 -1.4594 1.9808 -0.4732 C 0 0 0 0 0 0 -0.1681 1.2961 -0.4640 C 0 0 0 0 0 0 0.0529 0.1703 -0.0232 O 0 0 0 0 0 0 0.8292 2.0391 -1.0076 N 0 0 0 0 0 0 1.7334 1.5989 -1.0155 H 0 0 0 0 0 0 0.6565 3.3358 -1.5290 C 0 0 0 0 0 0 -0.4988 3.9251 -1.5289 N 0 0 0 0 0 0 -1.5621 3.2019 -0.9773 C 0 0 0 0 0 0 -2.8750 3.6286 -0.8422 N 0 0 0 0 0 0 -3.5576 2.6442 -0.2074 C 0 0 0 0 0 0 -4.7479 2.6682 0.1018 O 0 0 0 0 0 0 -3.4318 4.9473 -1.0932 C 0 0 2 0 0 0 -4.5068 4.8443 -1.2625 H 0 0 0 0 0 0 -2.8393 5.6816 -2.2643 C 0 0 0 0 0 0 -2.3176 6.8242 -1.8471 C 0 0 0 0 0 0 -2.5071 6.9536 -0.3638 C 0 0 1 0 0 0 -3.1019 7.8439 -0.1537 H 0 0 0 0 0 0 -3.2223 5.7715 0.0288 O 0 0 0 0 0 0 -1.1781 6.9714 0.3996 C 0 0 0 0 0 0 -1.4730 7.1835 1.7610 O 0 0 0 0 0 0 1.8080 3.8997 -2.0265 N 0 0 0 0 0 0 -3.0274 0.2168 4.1585 H 0 0 0 0 0 0 -4.4732 0.1470 3.0079 H 0 0 0 0 0 0 -1.5085 0.4044 2.2737 H 0 0 0 0 0 0 -4.0978 0.1528 0.5971 H 0 0 0 0 0 0 -2.5444 -0.4828 0.1194 H 0 0 0 0 0 0 -2.8554 5.3064 -3.2769 H 0 0 0 0 0 0 -1.8219 7.5683 -2.4520 H 0 0 0 0 0 0 -0.6407 6.0309 0.2769 H 0 0 0 0 0 0 -0.5306 7.7735 0.0439 H 0 0 0 0 0 0 -2.1854 6.5918 1.9705 H 0 0 0 0 0 0 2.7235 3.4770 -2.0341 H 0 0 0 0 0 0 1.8078 4.8277 -2.4263 H 0 0 0 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 12 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 M END > ZINC00006470 > 16_S_22_13_18_17 > 20_R_22_23_19_21 > 23.2743 > 0.000129284 > 1 > 16_S_22_13_18_17 > 20_R_22_23_19_21 > 16_S_22_13_18_17 > 20_R_22_23_19_21 > ZINC00006470-45 $$$$ ZINC00006470 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -4.0158 -0.8065 2.0286 C 0 0 0 0 0 0 -2.9802 -0.3601 1.3026 C 0 0 0 0 0 0 -3.1080 0.2630 -0.0732 C 0 0 0 0 0 0 -2.6956 1.6672 -0.0630 N 0 0 0 0 0 0 -1.3856 2.1276 -0.0553 C 0 0 0 0 0 0 -0.0988 1.4183 -0.0647 C 0 0 0 0 0 0 -0.0149 0.1926 -0.0651 O 0 0 0 0 0 0 1.0532 2.2346 -0.0800 N 0 0 0 0 0 0 -0.3452 5.2316 -0.0029 H 0 0 0 0 0 0 0.9454 3.5292 -0.0633 C 0 0 0 0 0 0 -0.2576 4.2141 -0.0163 N 0 0 0 0 0 0 -1.4075 3.4506 -0.0327 C 0 0 0 0 0 0 -2.7362 3.8495 -0.0391 N 0 0 0 0 0 0 -3.5118 2.7407 -0.0387 C 0 0 0 0 0 0 -4.7415 2.7270 -0.0264 O 0 0 0 0 0 0 -3.2609 5.2012 0.0386 C 0 0 2 0 0 0 -3.9724 5.2461 0.8671 H 0 0 0 0 0 0 -3.9374 5.6412 -1.2318 C 0 0 0 0 0 0 -3.3264 6.7099 -1.7198 C 0 0 0 0 0 0 -2.1686 7.0724 -0.8389 C 0 0 1 0 0 0 -2.2958 8.0851 -0.4541 H 0 0 0 0 0 0 -2.2219 6.1313 0.2455 O 0 0 0 0 0 0 -0.8247 6.9098 -1.5666 C 0 0 0 0 0 0 0.2275 7.0473 -0.6252 O 0 0 0 0 0 0 2.0592 4.3238 -0.1035 N 0 0 0 0 0 0 -3.8621 -1.2480 3.0023 H 0 0 0 0 0 0 -5.0298 -0.7371 1.6620 H 0 0 0 0 0 0 -1.9768 -0.4466 1.6986 H 0 0 0 0 0 0 -4.1388 0.1784 -0.4232 H 0 0 0 0 0 0 -2.5000 -0.3025 -0.7804 H 0 0 0 0 0 0 -4.8070 5.1463 -1.6434 H 0 0 0 0 0 0 -3.5947 7.2541 -2.6136 H 0 0 0 0 0 0 -0.7565 5.9395 -2.0613 H 0 0 0 0 0 0 -0.7207 7.6678 -2.3446 H 0 0 0 0 0 0 0.1176 7.8793 -0.1817 H 0 0 0 0 0 0 2.9834 3.9213 -0.1495 H 0 0 0 0 0 0 2.0467 5.3312 -0.1815 H 0 0 0 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 12 2 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 M END > ZINC00006470 > 16_S_22_13_18_17 > 20_R_22_23_19_21 > 7.74277 > 8.09928e-05 > 1 > 16_S_22_13_18_17 > 20_R_22_23_19_21 > 16_S_22_13_18_17 > 20_R_22_23_19_21 > ZINC00006470-46 $$$$ ZINC00006470 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -3.9421 -0.8686 1.9499 C 0 0 0 0 0 0 -2.9373 -0.2653 1.2983 C 0 0 0 0 0 0 -3.0628 0.3260 -0.0932 C 0 0 0 0 0 0 -2.6375 1.7254 -0.1138 N 0 0 0 0 0 0 -1.3111 2.1830 -0.0742 C 0 0 0 0 0 0 -0.0697 1.5419 -0.0482 C 0 0 0 0 0 0 0.0211 0.1855 -0.0614 O 0 0 0 0 0 0 1.0569 2.2758 -0.0186 N 0 0 0 0 0 0 -0.8412 -0.1974 -0.0704 H 0 0 0 0 0 0 0.9209 3.5950 -0.0060 C 0 0 0 0 0 0 -0.2018 4.2963 -0.0265 N 0 0 0 0 0 0 -1.3325 3.5628 -0.0613 C 0 0 0 0 0 0 -2.6950 3.9222 -0.1163 N 0 0 0 0 0 0 -3.4554 2.8035 -0.1216 C 0 0 0 0 0 0 -4.6850 2.7680 -0.1219 O 0 0 0 0 0 0 -3.2741 5.2552 -0.0344 C 0 0 2 0 0 0 -3.9689 5.2725 0.8081 H 0 0 0 0 0 0 -3.9951 5.6669 -1.2923 C 0 0 0 0 0 0 -3.4208 6.7437 -1.8068 C 0 0 0 0 0 0 -2.2486 7.1419 -0.9599 C 0 0 1 0 0 0 -2.3705 8.1676 -0.6089 H 0 0 0 0 0 0 -2.2874 6.2394 0.1589 O 0 0 0 0 0 0 -0.9214 6.9655 -1.7117 C 0 0 0 0 0 0 0.1279 7.1811 -0.7970 O 0 0 0 0 0 0 2.0662 4.3199 0.0107 N 0 0 0 0 0 0 -3.7997 -1.2749 2.9411 H 0 0 0 0 0 0 -4.9235 -0.9652 1.5072 H 0 0 0 0 0 0 -1.9753 -0.1931 1.7869 H 0 0 0 0 0 0 -4.1003 0.2470 -0.4275 H 0 0 0 0 0 0 -2.4839 -0.2593 -0.8073 H 0 0 0 0 0 0 -4.8645 5.1510 -1.6770 H 0 0 0 0 0 0 -3.7205 7.2749 -2.6981 H 0 0 0 0 0 0 -0.8366 5.9633 -2.1332 H 0 0 0 0 0 0 -0.8423 7.6761 -2.5351 H 0 0 0 0 0 0 -0.0264 6.5414 -0.1047 H 0 0 0 0 0 0 2.9165 3.8238 -0.1993 H 0 0 0 0 0 0 2.0007 5.2902 -0.2581 H 0 0 0 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 2 0 0 0 10 25 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 M END > ZINC00006470 > 16_S_22_13_18_17 > 20_R_22_23_19_21 > -89.5514 > 0.000127921 > 1 > 16_S_22_13_18_17 > 20_R_22_23_19_21 > 16_S_22_13_18_17 > 20_R_22_23_19_21 > ZINC00006470-47 $$$$ ZINC00006477 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.7746 8.1912 1.3689 C 0 0 0 0 0 0 1.7258 6.6696 1.3556 C 0 0 0 0 0 0 2.5646 6.0348 1.9890 O 0 0 0 0 0 0 0.7251 6.1192 0.6471 N 0 0 0 0 0 0 0.4345 4.7430 0.4472 C 0 0 0 0 0 0 1.4201 3.7264 0.5074 C 0 0 0 0 0 0 1.0683 2.3814 0.2799 C 0 0 0 0 0 0 -0.2673 2.0486 -0.0114 C 0 0 0 0 0 0 -1.2526 3.0509 -0.0899 C 0 0 0 0 0 0 -0.8984 4.3967 0.1321 C 0 0 0 0 0 0 -0.7149 0.3312 -0.2522 S 0 0 0 0 0 0 -2.1757 0.2362 -0.3886 O 0 0 0 0 0 0 0.1821 -0.2232 -1.2747 O 0 0 0 0 0 0 -0.2791 -0.4058 1.2297 N 0 0 2 0 0 0 -1.0753 -0.1876 2.4445 C 0 0 2 0 0 0 -2.1141 -0.0033 2.1657 H 0 0 0 0 0 0 -0.5191 1.0368 3.1939 C 0 0 0 0 0 0 0.8953 0.8843 3.2538 O 0 0 0 0 0 0 1.3859 0.3264 4.4336 C 0 0 0 0 0 0 0.6716 -0.7803 4.8928 O 0 0 0 0 0 0 0.3616 -1.7610 3.9134 C 0 0 0 0 0 0 -1.0330 -1.4484 3.3324 C 0 0 2 0 0 0 -1.7116 -1.2922 4.1727 H 0 0 0 0 0 0 -1.5416 -2.5611 2.6228 O 0 0 0 0 0 0 0.8781 8.5998 1.8348 H 0 0 0 0 0 0 2.6392 8.5371 1.9365 H 0 0 0 0 0 0 1.8574 8.5822 0.3549 H 0 0 0 0 0 0 0.0655 6.7699 0.2520 H 0 0 0 0 0 0 2.4534 3.9580 0.7216 H 0 0 0 0 0 0 1.8147 1.6026 0.3299 H 0 0 0 0 0 0 -2.2735 2.7804 -0.3183 H 0 0 0 0 0 0 -1.6644 5.1559 0.0692 H 0 0 0 0 0 0 0.7174 -0.3131 1.4101 H 0 0 0 0 0 0 -0.7463 1.9502 2.6468 H 0 0 0 0 0 0 -0.9712 1.1573 4.1804 H 0 0 0 0 0 0 1.3742 1.0861 5.2175 H 0 0 0 0 0 0 2.4265 0.0404 4.2689 H 0 0 0 0 0 0 0.3299 -2.7227 4.4261 H 0 0 0 0 0 0 1.1317 -1.8431 3.1442 H 0 0 0 0 0 0 -1.5010 -3.3235 3.1773 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 M END > ZINC00006477 > 15_R_14_22_17_16 > 22_R_24_21_15_23 > -20.0079 > 6.61707e-05 > 1 > 14_S_11_15_33 > 15_R_14_22_17_16 > 22_R_24_21_15_23 > 14_S_11_15_33 > 15_R_14_22_17_16 > 22_R_24_21_15_23 > ZINC00006477-48 $$$$ ZINC00006532 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.3744 3.1860 -0.3807 C 0 0 0 0 0 0 -2.6291 3.6858 -0.3267 C 0 0 0 0 0 0 -3.7032 2.9316 0.1209 N 0 0 0 0 0 0 -3.5044 1.5953 0.5225 C 0 0 0 0 0 0 -4.4394 0.8995 0.9076 O 0 0 0 0 0 0 -2.2292 1.1051 0.4616 N 0 0 0 0 0 0 -1.2056 1.8162 0.0470 C 0 0 0 0 0 0 -0.0071 1.2219 0.0360 N 0 0 0 0 0 0 -5.1094 3.4819 0.1810 C 0 0 2 0 0 0 -5.5565 3.0917 1.0994 H 0 0 0 0 0 0 -5.9232 3.1472 -1.0918 C 0 0 0 0 0 0 -5.9844 4.4949 -1.7872 C 0 0 2 0 0 0 -5.0758 4.6532 -2.3706 H 0 0 0 0 0 0 -6.0055 5.4570 -0.5977 C 0 0 1 0 0 0 -6.9841 5.4318 -0.1142 H 0 0 0 0 0 0 -5.0316 4.8774 0.2637 O 0 0 0 0 0 0 -5.5962 6.8941 -0.9552 C 0 0 0 0 0 0 -5.9303 7.7687 0.1061 O 0 0 0 0 0 0 -7.1238 4.6004 -2.6248 O 0 0 0 0 0 0 -5.3388 2.2230 -1.8575 F 0 0 0 0 0 0 -7.1466 2.7520 -0.7267 F 0 0 0 0 0 0 -0.5642 3.8088 -0.7300 H 0 0 0 0 0 0 -2.7772 4.7071 -0.6430 H 0 0 0 0 0 0 0.0334 0.2627 0.3479 H 0 0 0 0 0 0 0.8245 1.7055 -0.2608 H 0 0 0 0 0 0 -4.5309 6.9541 -1.1811 H 0 0 0 0 0 0 -6.1364 7.2208 -1.8454 H 0 0 0 0 0 0 -5.6518 8.6453 -0.1131 H 0 0 0 0 0 0 -7.8194 4.0978 -2.2227 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00006532 > 9_S_16_3_11_10 > 12_S_19_11_14_13 > 14_S_16_12_17_15 > 7.71802 > 5.84836e-05 > 1 > 9_S_16_3_11_10 > 12_S_19_11_14_13 > 14_S_16_12_17_15 > 9_S_16_3_11_10 > 12_S_19_11_14_13 > 14_S_16_12_17_15 > ZINC00006532-49 $$$$ ZINC00006571 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 3.1935 0.4870 2.9797 C 0 0 0 0 0 0 3.2008 1.9952 2.9594 C 0 0 1 0 0 0 4.0843 2.4639 2.5282 H 0 0 0 0 0 0 2.3425 1.2200 1.9669 C 0 0 1 0 0 0 2.7850 1.2412 0.5080 C 0 0 0 0 0 0 2.4667 -0.0139 -0.1405 N 0 0 0 0 0 0 2.0027 -0.1273 -1.3927 C 0 0 0 0 0 0 0.9542 -1.0066 -1.6684 C 0 0 0 0 0 0 0.5184 -1.0467 -3.0106 C 0 0 0 0 0 0 1.0972 -0.2747 -3.9434 N 0 0 0 0 0 0 2.0749 0.5357 -3.5627 C 0 0 0 0 0 0 2.5564 0.6478 -2.3318 N 0 0 0 0 0 0 2.7304 1.3168 -4.4724 N 0 0 0 0 0 0 2.3790 1.7621 -5.6899 C 0 0 0 0 0 0 1.2821 1.6391 -6.2310 O 0 0 0 0 0 0 -0.8547 -1.9813 -3.4936 Cl 0 0 0 0 0 0 0.3694 -1.7589 -0.6152 N 0 0 0 0 0 0 0.3854 -3.0945 -0.5664 C 0 0 0 0 0 0 0.7953 -3.7980 -1.4848 O 0 0 0 0 0 0 0.8154 1.1906 2.1061 C 0 0 0 0 0 0 0.2728 -0.0973 1.8404 O 0 0 0 0 0 0 2.6428 2.7749 4.1355 C 0 0 0 0 0 0 3.7076 3.1389 4.9856 O 0 0 0 0 0 0 2.6817 -0.0095 3.8015 H 0 0 0 0 0 0 4.0844 -0.0220 2.6173 H 0 0 0 0 0 0 3.8620 1.4015 0.4438 H 0 0 0 0 0 0 2.3052 2.0736 -0.0095 H 0 0 0 0 0 0 2.0036 -0.6499 0.4946 H 0 0 0 0 0 0 3.6302 1.6225 -4.1466 H 0 0 0 0 0 0 3.2202 2.3105 -6.1412 H 0 0 0 0 0 0 0.1633 -1.2598 0.2455 H 0 0 0 0 0 0 -0.0019 -3.4664 0.3947 H 0 0 0 0 0 0 0.5212 1.4670 3.1171 H 0 0 0 0 0 0 0.3692 1.9281 1.4369 H 0 0 0 0 0 0 -0.5972 -0.1239 2.2191 H 0 0 0 0 0 0 2.1365 3.6707 3.7735 H 0 0 0 0 0 0 1.9252 2.1761 4.6971 H 0 0 0 0 0 0 3.3689 3.6179 5.7278 H 0 0 0 0 0 0 1 4 1 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC00006571 > 2_S_22_4_1_3 > 4_R_20_5_2_1 > -117.369 > 0.000145215 > 1 > 2_S_22_4_1_3 > 4_R_20_5_2_1 > 2_S_22_4_1_3 > 4_R_20_5_2_1 > ZINC00006571-50 $$$$ ZINC00006628 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.7327 5.8245 -2.7346 C 0 0 0 0 0 0 0.5391 6.0791 -3.6629 C 0 0 0 0 0 0 -0.4679 4.9218 -3.5744 C 0 0 0 0 0 0 -0.8739 4.7462 -2.2218 O 0 0 0 0 0 0 0.1913 4.3808 -1.3479 C 0 0 1 0 0 0 0.6617 3.4732 -1.7308 H 0 0 0 0 0 0 1.2291 5.5181 -1.3186 C 0 0 0 0 0 0 -0.3913 4.0825 0.0427 C 0 0 0 0 0 0 -1.4354 3.0748 -0.0282 N 0 0 0 0 0 0 -2.7944 3.3059 0.0415 C 0 0 0 0 0 0 -3.4038 2.0703 -0.0959 C 0 0 0 0 0 0 -4.8366 1.9968 -0.0666 C 0 0 0 0 0 0 -5.5678 1.0141 -0.1676 O 0 0 0 0 0 0 -5.4346 3.2451 0.1040 N 0 0 0 0 0 0 -6.4390 3.2018 0.1205 H 0 0 0 0 0 0 -4.7332 4.4347 0.2357 C 0 0 0 0 0 0 -3.4206 4.5142 0.2176 N 0 0 0 0 0 0 -5.4179 5.5685 0.3911 N 0 0 0 0 0 0 -2.4496 1.0626 -0.2430 N 0 0 0 0 0 0 -1.3373 1.7222 -0.1984 C 0 0 0 0 0 0 -0.1453 1.0396 -0.3122 N 0 0 0 0 0 0 2.3141 4.9807 -3.1083 H 0 0 0 0 0 0 2.3993 6.6872 -2.7248 H 0 0 0 0 0 0 0.8778 6.2063 -4.6916 H 0 0 0 0 0 0 0.0438 7.0088 -3.3797 H 0 0 0 0 0 0 -0.0384 3.9965 -3.9617 H 0 0 0 0 0 0 -1.3475 5.1415 -4.1799 H 0 0 0 0 0 0 0.7770 6.4139 -0.8906 H 0 0 0 0 0 0 2.0662 5.2512 -0.6729 H 0 0 0 0 0 0 -0.8006 4.9904 0.4868 H 0 0 0 0 0 0 0.3858 3.7274 0.7195 H 0 0 0 0 0 0 -6.4240 5.6079 0.4107 H 0 0 0 0 0 0 -4.8801 6.4207 0.4633 H 0 0 0 0 0 0 -0.1592 0.0402 -0.4503 H 0 0 0 0 0 0 0.7484 1.5016 -0.3015 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00006628 > 5_S_4_8_7_6 > -58.2813 > 0.000132817 > 1 > 5_S_4_8_7_6 > 5_S_4_8_7_6 > ZINC00006628-51 $$$$ ZINC00006861 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.3728 8.1097 0.7755 C 0 0 0 0 0 0 3.4220 7.1895 1.4290 C 0 0 0 0 0 0 3.5346 7.5621 2.9192 C 0 0 0 0 0 0 4.7943 7.4171 0.7658 C 0 0 0 0 0 0 2.9950 5.7020 1.3339 C 0 0 0 0 0 0 2.8176 5.1298 -0.0879 C 0 0 0 0 0 0 2.4280 3.7296 -0.0501 N 0 0 0 0 0 0 1.1340 3.2552 0.0239 C 0 0 0 0 0 0 1.2256 1.8740 0.0356 C 0 0 0 0 0 0 0.0189 1.1008 0.1096 C 0 0 0 0 0 0 -0.1237 -0.1194 0.1314 O 0 0 0 0 0 0 -1.1253 1.8969 0.1624 N 0 0 0 0 0 0 -1.9747 1.3609 0.2147 H 0 0 0 0 0 0 -1.1133 3.2841 0.1461 C 0 0 0 0 0 0 -0.0142 4.0041 0.0779 N 0 0 0 0 0 0 -2.2759 3.9351 0.2024 N 0 0 0 0 0 0 2.5591 1.4683 -0.0296 N 0 0 0 0 0 0 3.1941 2.5954 -0.0742 C 0 0 0 0 0 0 4.5701 2.5932 -0.1348 N 0 0 0 0 0 0 1.3788 7.9374 1.1903 H 0 0 0 0 0 0 2.6146 9.1614 0.9336 H 0 0 0 0 0 0 2.3103 7.9587 -0.3021 H 0 0 0 0 0 0 4.2739 6.9447 3.4312 H 0 0 0 0 0 0 3.8332 8.6028 3.0516 H 0 0 0 0 0 0 2.5840 7.4289 3.4373 H 0 0 0 0 0 0 4.7602 7.2570 -0.3117 H 0 0 0 0 0 0 5.1437 8.4386 0.9213 H 0 0 0 0 0 0 5.5516 6.7483 1.1765 H 0 0 0 0 0 0 2.0562 5.5681 1.8746 H 0 0 0 0 0 0 3.7247 5.0880 1.8644 H 0 0 0 0 0 0 3.7374 5.2095 -0.6656 H 0 0 0 0 0 0 2.0565 5.6790 -0.6417 H 0 0 0 0 0 0 -2.2402 4.9448 0.1896 H 0 0 0 0 0 0 -3.1670 3.4682 0.2561 H 0 0 0 0 0 0 5.1101 3.4433 -0.1291 H 0 0 0 0 0 0 5.0687 1.7162 -0.1248 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 18 1 0 0 0 7 8 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00006861 > -48.1687 > 4.90773e-05 > 1 > ZINC00006861-52 $$$$ ZINC00006979 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.8824 1.0682 4.5934 C 0 0 0 0 0 0 5.0166 0.8394 5.9052 N 0 0 0 0 0 0 4.2216 1.4927 6.7778 C 0 0 0 0 0 0 3.2628 2.4069 6.2819 C 0 0 0 0 0 0 3.2381 2.5457 4.8691 C 0 0 0 0 0 0 4.0307 1.8908 3.9725 N 0 0 0 0 0 0 2.2431 3.4711 4.6162 N 0 0 0 0 0 0 1.7433 3.8192 5.8539 C 0 0 0 0 0 0 2.3074 3.2244 6.8727 N 0 0 0 0 0 0 1.8147 3.9666 3.3241 C 0 0 0 0 0 0 0.8895 2.9578 2.6240 C 0 0 0 0 0 0 0.5126 3.4168 1.2878 N 0 0 0 0 0 0 1.2202 2.8930 0.1197 C 0 0 2 0 0 0 2.2922 2.8788 0.3228 H 0 0 0 0 0 0 0.9132 4.0775 -1.2225 S 0 0 0 0 0 0 -0.5787 4.6946 -0.4162 C 0 0 0 0 0 0 -0.4444 4.3287 1.0516 C 0 0 0 0 0 0 -1.1298 4.8657 1.9224 O 0 0 0 0 0 0 0.7472 1.4697 -0.2472 C 0 0 0 0 0 0 -0.6284 1.4509 -0.5894 O 0 0 0 0 0 0 4.3785 1.2419 8.0797 N 0 0 0 0 0 0 5.5539 0.5130 3.9525 H 0 0 0 0 0 0 0.9387 4.5322 5.9774 H 0 0 0 0 0 0 2.7041 4.1559 2.7205 H 0 0 0 0 0 0 1.3151 4.9271 3.4604 H 0 0 0 0 0 0 -0.0105 2.7926 3.2194 H 0 0 0 0 0 0 1.3868 1.9900 2.5532 H 0 0 0 0 0 0 -1.4590 4.2020 -0.8290 H 0 0 0 0 0 0 -0.6808 5.7712 -0.5496 H 0 0 0 0 0 0 0.9273 0.7739 0.5732 H 0 0 0 0 0 0 1.3234 1.1050 -1.0988 H 0 0 0 0 0 0 -0.8491 0.5966 -0.9306 H 0 0 0 0 0 0 3.7865 1.7299 8.7358 H 0 0 0 0 0 0 5.0792 0.5844 8.3797 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00006979 > 13_R_15_12_19_14 > -7.66497 > 0.000106304 > 1 > 13_R_15_12_19_14 > 13_R_15_12_19_14 > ZINC00006979-53 $$$$ ZINC00007233 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.0360 3.4546 -2.5534 C 0 0 0 0 0 0 -0.3481 2.8807 -1.5412 C 0 0 0 0 0 0 -0.6710 1.6255 -1.0385 N 0 0 0 0 0 0 -1.7858 0.9402 -1.5664 C 0 0 0 0 0 0 -2.1432 -0.1418 -1.1067 O 0 0 0 0 0 0 -2.4690 1.5300 -2.5949 N 0 0 0 0 0 0 -2.1471 2.7035 -3.0878 C 0 0 0 0 0 0 -2.8917 3.1748 -4.0934 N 0 0 0 0 0 0 0.0799 1.0231 0.0843 C 0 0 2 0 0 0 0.1331 -0.0612 -0.0390 H 0 0 0 0 0 0 -0.5651 1.3150 1.4495 C 0 0 1 0 0 0 -1.4375 0.6828 1.6214 H 0 0 0 0 0 0 0.5249 1.1313 2.5177 C 0 0 2 0 0 0 0.2327 1.5943 3.4615 H 0 0 0 0 0 0 1.8311 1.7535 1.9740 C 0 0 1 0 0 0 2.6957 1.2277 2.3822 H 0 0 0 0 0 0 1.8288 1.5351 0.1695 S 0 0 0 0 0 0 1.9817 3.2514 2.3075 C 0 0 0 0 0 0 2.1266 3.4593 3.6998 O 0 0 0 0 0 0 0.7107 -0.2558 2.7627 O 0 0 0 0 0 0 -1.0036 2.5763 1.5035 F 0 0 0 0 0 0 -0.7412 4.4285 -2.9154 H 0 0 0 0 0 0 0.4703 3.4486 -1.1284 H 0 0 0 0 0 0 -3.6540 2.5968 -4.4165 H 0 0 0 0 0 0 -2.7019 4.0648 -4.5254 H 0 0 0 0 0 0 2.8676 3.6478 1.8096 H 0 0 0 0 0 0 1.1307 3.8252 1.9397 H 0 0 0 0 0 0 2.2989 4.3761 3.8582 H 0 0 0 0 0 0 -0.0148 -0.5789 3.2760 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 M END > ZINC00007233 > 9_S_17_3_11_10 > 11_R_21_9_13_12 > 13_R_20_15_11_14 > 15_S_17_13_18_16 > 4.95523 > 6.17811e-05 > 1 > 9_S_17_3_11_10 > 11_R_21_9_13_12 > 13_R_20_15_11_14 > 15_S_17_13_18_16 > 9_S_17_3_11_10 > 11_R_21_9_13_12 > 13_R_20_15_11_14 > 15_S_17_13_18_16 > ZINC00007233-54 $$$$ ZINC00007441 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 4.7031 -0.0141 -0.2922 C 0 0 0 0 0 0 3.4771 -0.6814 -0.0297 O 0 0 0 0 0 0 2.3218 0.0668 0.0008 C 0 0 0 0 0 0 1.1195 -0.6321 0.2374 C 0 0 0 0 0 0 -0.1131 0.0487 0.2876 C 0 0 0 0 0 0 -0.1443 1.4419 0.0938 C 0 0 0 0 0 0 1.0457 2.1575 -0.1364 C 0 0 0 0 0 0 2.2765 1.4725 -0.1863 C 0 0 0 0 0 0 -1.7032 2.3146 0.2097 S 0 0 0 0 0 0 -1.5537 3.6117 -0.4656 O 0 0 0 0 0 0 -2.7830 1.4078 -0.2085 O 0 0 0 0 0 0 -1.9271 2.6121 2.0017 C 0 0 1 0 0 0 -1.8753 1.6363 2.4850 H 0 0 0 0 0 0 -0.9209 3.5940 2.6232 C 0 0 2 0 0 0 0.0640 3.6012 2.1567 H 0 0 0 0 0 0 -0.8830 3.4342 4.1476 C 0 0 0 0 0 0 -2.2337 4.0282 4.5526 C 0 0 0 0 0 0 -2.8233 4.4567 3.1947 C 0 0 2 0 0 0 -3.5464 5.2701 3.2630 H 0 0 0 0 0 0 -3.2577 3.3191 2.2459 C 0 0 2 0 0 0 -3.5968 3.7818 1.3173 H 0 0 0 0 0 0 -4.3454 2.3653 2.7527 C 0 0 0 0 0 0 -4.1340 1.6451 3.7288 O 0 0 0 0 0 0 -5.5060 2.3636 2.0794 N 0 0 0 0 0 0 -6.6489 2.0229 2.8497 O 0 0 0 0 0 0 -1.6173 4.8284 2.5483 O 0 0 0 0 0 0 5.5148 -0.7415 -0.2956 H 0 0 0 0 0 0 4.6921 0.4714 -1.2690 H 0 0 0 0 0 0 4.9274 0.7256 0.4776 H 0 0 0 0 0 0 1.1465 -1.7028 0.3803 H 0 0 0 0 0 0 -1.0326 -0.4900 0.4670 H 0 0 0 0 0 0 1.0064 3.2286 -0.2771 H 0 0 0 0 0 0 3.1707 2.0488 -0.3691 H 0 0 0 0 0 0 -0.0667 4.0175 4.5758 H 0 0 0 0 0 0 -0.7622 2.3974 4.4637 H 0 0 0 0 0 0 -2.0815 4.9012 5.1880 H 0 0 0 0 0 0 -2.8638 3.3305 5.1030 H 0 0 0 0 0 0 -5.7399 3.0444 1.3702 H 0 0 0 0 0 0 -7.3114 1.8127 2.2088 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 26 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC00007441 > 12_R_9_14_20_13 > 14_S_26_12_16_15 > 18_R_26_20_17_19 > 20_R_12_22_18_21 > 22.6874 > 5.24158e-05 > 1 > 12_R_9_14_20_13 > 14_S_26_12_16_15 > 18_R_26_20_17_19 > 20_R_12_22_18_21 > 12_R_9_14_20_13 > 14_S_26_12_16_15 > 18_R_26_20_17_19 > 20_R_12_22_18_21 > ZINC00007441-55 $$$$ ZINC00007502 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 2.2421 1.2462 -0.1920 C 0 0 0 0 0 0 2.1852 -0.1665 -0.2105 C 0 0 0 0 0 0 1.0096 -0.8390 -0.1823 N 0 0 0 0 0 0 -0.1122 -0.0800 -0.1520 C 0 0 0 0 0 0 -0.0590 1.3360 -0.1480 C 0 0 0 0 0 0 1.1211 2.0039 -0.1613 N 0 0 0 0 0 0 -1.3141 2.1966 -0.0795 C 0 0 2 0 0 0 -1.1073 3.1079 -0.6432 H 0 0 0 0 0 0 -1.6905 2.5445 1.3795 C 0 0 1 0 0 0 -0.7979 2.5510 2.0093 H 0 0 0 0 0 0 -2.3859 3.9070 1.5287 C 0 0 0 0 0 0 -2.8985 4.0032 2.8524 O 0 0 0 0 0 0 -2.6262 1.6036 1.8890 O 0 0 0 0 0 0 -2.4629 1.5879 -0.6303 O 0 0 0 0 0 0 3.4501 -1.0002 -0.2302 C 0 0 0 0 0 0 3.9682 -1.3098 1.1833 C 0 0 1 0 0 0 3.1323 -1.5078 1.8575 H 0 0 0 0 0 0 4.9291 -2.5067 1.2273 C 0 0 0 0 0 0 5.5260 -2.5524 2.5158 O 0 0 0 0 0 0 4.7272 -0.2295 1.6782 O 0 0 0 0 0 0 3.1884 1.7677 -0.1963 H 0 0 0 0 0 0 -1.0546 -0.6071 -0.1226 H 0 0 0 0 0 0 -1.6849 4.7199 1.3317 H 0 0 0 0 0 0 -3.2064 4.0033 0.8145 H 0 0 0 0 0 0 -3.2957 4.8563 2.9641 H 0 0 0 0 0 0 -3.0058 2.0695 2.6324 H 0 0 0 0 0 0 -2.8834 1.2236 0.1499 H 0 0 0 0 0 0 3.2196 -1.9327 -0.7470 H 0 0 0 0 0 0 4.2162 -0.5041 -0.8271 H 0 0 0 0 0 0 4.3943 -3.4366 1.0261 H 0 0 0 0 0 0 5.7106 -2.4078 0.4715 H 0 0 0 0 0 0 6.0787 -3.3195 2.5687 H 0 0 0 0 0 0 5.2417 -0.6299 2.3758 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 14 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00007502 > 7_R_14_9_5_8 > 9_R_13_7_11_10 > 16_S_20_18_15_17 > 30.6086 > 9.95079e-05 > 1 > 7_R_14_9_5_8 > 9_R_13_7_11_10 > 16_S_20_18_15_17 > 7_R_14_9_5_8 > 9_R_13_7_11_10 > 16_S_20_18_15_17 > ZINC00007502-56 $$$$ ZINC00007572 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.1201 3.2020 0.3552 C 0 0 0 0 0 0 -0.0930 3.7965 0.3361 C 0 0 0 0 0 0 -1.2530 3.1157 -0.0054 N 0 0 0 0 0 0 -1.1719 1.7538 -0.3676 C 0 0 0 0 0 0 -2.1680 1.1128 -0.6949 O 0 0 0 0 0 0 0.0621 1.1608 -0.3356 N 0 0 0 0 0 0 1.1577 1.8045 -0.0052 C 0 0 0 0 0 0 2.3039 1.1158 -0.0187 N 0 0 0 0 0 0 -2.5378 3.8420 -0.0446 C 0 0 2 0 0 0 -3.3767 3.1503 -0.1411 H 0 0 0 0 0 0 -2.6593 4.8702 -1.2030 C 0 0 1 0 0 0 -3.5802 4.6591 -1.7508 H 0 0 0 0 0 0 -2.7328 6.2765 -0.5971 C 0 0 2 0 0 0 -1.7308 6.6418 -0.3637 H 0 0 0 0 0 0 -3.5264 6.1692 0.7093 C 0 0 1 0 0 0 -4.5731 5.9567 0.4838 H 0 0 0 0 0 0 -2.8498 4.7112 1.5300 S 0 0 0 0 0 0 -3.4225 7.4136 1.6086 C 0 0 0 0 0 0 -3.9634 8.5472 0.9511 O 0 0 0 0 0 0 -3.3431 7.1585 -1.5163 O 0 0 0 0 0 0 -1.5882 4.8927 -2.1258 O 0 0 0 0 0 0 1.9932 3.7761 0.6274 H 0 0 0 0 0 0 -0.1456 4.8441 0.5882 H 0 0 0 0 0 0 3.1867 1.5465 0.2030 H 0 0 0 0 0 0 2.2552 0.1444 -0.2895 H 0 0 0 0 0 0 -3.9702 7.2457 2.5372 H 0 0 0 0 0 0 -2.3840 7.6104 1.8795 H 0 0 0 0 0 0 -4.0136 9.2632 1.5709 H 0 0 0 0 0 0 -3.6460 7.9047 -1.0024 H 0 0 0 0 0 0 -1.7886 5.5989 -2.7265 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC00007572 > 9_S_17_3_11_10 > 11_R_21_9_13_12 > 13_R_20_15_11_14 > 15_S_17_13_18_16 > -1.66892 > 0.000141151 > 1 > 9_S_17_3_11_10 > 11_R_21_9_13_12 > 13_R_20_15_11_14 > 15_S_17_13_18_16 > 9_S_17_3_11_10 > 11_R_21_9_13_12 > 13_R_20_15_11_14 > 15_S_17_13_18_16 > ZINC00007572-57 $$$$ ZINC00007605 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.2288 3.2321 2.3903 C 0 0 0 0 0 0 1.0592 3.4698 3.3738 N 0 0 0 0 0 0 1.3067 2.2105 3.9029 C 0 0 0 0 0 0 2.1054 1.7276 4.9676 C 0 0 0 0 0 0 2.1235 0.3991 5.2194 N 0 0 0 0 0 0 1.3874 -0.4141 4.4592 C 0 0 0 0 0 0 0.5942 -0.1247 3.4291 N 0 0 0 0 0 0 0.5834 1.2181 3.1890 C 0 0 0 0 0 0 -0.1138 1.9076 2.2160 N 0 0 0 0 0 0 -0.9975 1.3367 1.2201 C 0 0 2 0 0 0 -1.5257 0.4826 1.6479 H 0 0 0 0 0 0 -0.2686 0.9638 -0.0642 C 0 0 0 0 0 0 -1.2021 1.2316 -1.0853 O 0 0 0 0 0 0 -2.0190 2.2263 -0.5630 C 0 0 1 0 0 0 -3.0477 1.9622 -0.8147 H 0 0 0 0 0 0 -1.9230 2.2898 0.8237 O 0 0 0 0 0 0 -1.6601 3.5900 -1.1810 C 0 0 0 0 0 0 -0.3533 4.0204 -0.8426 O 0 0 0 0 0 0 1.4598 -1.7353 4.7779 N 0 0 0 0 0 0 2.8473 2.5348 5.7357 N 0 0 0 0 0 0 -0.1641 4.0194 1.7603 H 0 0 0 0 0 0 0.0502 -0.0785 -0.0443 H 0 0 0 0 0 0 0.6094 1.5986 -0.1938 H 0 0 0 0 0 0 -1.7525 3.5106 -2.2651 H 0 0 0 0 0 0 -2.3862 4.3295 -0.8408 H 0 0 0 0 0 0 -0.1212 4.7502 -1.3970 H 0 0 0 0 0 0 1.0745 -2.4051 4.1321 H 0 0 0 0 0 0 2.1730 -2.0305 5.4253 H 0 0 0 0 0 0 3.3918 2.1489 6.4893 H 0 0 0 0 0 0 2.8264 3.5255 5.5411 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00007605 > 10_S_16_9_12_11 > 14_S_16_13_17_15 > -28.5216 > 0.000183278 > 1 > 10_S_16_9_12_11 > 14_S_16_13_17_15 > 10_S_16_9_12_11 > 14_S_16_13_17_15 > ZINC00007605-58 $$$$ ZINC00008156 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 0.8921 3.7497 -4.2009 C 0 0 0 0 0 0 1.8177 2.9918 -3.2611 C 0 0 0 0 0 0 3.0298 2.9943 -3.4557 O 0 0 0 0 0 0 1.2390 2.3461 -2.2441 N 0 0 0 0 0 0 1.9365 1.7110 -1.1273 C 0 0 1 0 0 0 2.9114 2.1861 -0.9939 H 0 0 0 0 0 0 1.0956 1.9985 0.1403 C 0 0 2 0 0 0 1.5870 1.6413 1.0481 H 0 0 0 0 0 0 -0.1411 1.3855 -0.0082 O 0 0 0 0 0 0 -0.0824 -0.0372 0.0425 C 0 0 2 0 0 0 0.4056 -0.3697 0.9608 H 0 0 0 0 0 0 0.7219 -0.5238 -1.1923 C 0 0 1 0 0 0 0.1461 -0.2785 -2.0866 H 0 0 0 0 0 0 2.1143 0.1650 -1.2993 C 0 0 0 0 0 0 3.1146 -0.3641 -0.2391 C 0 0 0 0 0 0 2.7345 -0.1694 -2.6777 C 0 0 0 0 0 0 0.8928 -1.9326 -1.1610 O 0 0 0 0 0 0 -1.5477 -0.5118 0.0454 C 0 0 0 0 0 0 -2.1099 -0.3401 1.3338 O 0 0 0 0 0 0 0.9233 3.3846 0.3039 O 0 0 0 0 0 0 0.1827 3.0690 -4.6706 H 0 0 0 0 0 0 0.3411 4.5162 -3.6563 H 0 0 0 0 0 0 1.4685 4.2383 -4.9871 H 0 0 0 0 0 0 0.2527 2.4852 -2.0883 H 0 0 0 0 0 0 3.3347 -1.4216 -0.3904 H 0 0 0 0 0 0 4.0653 0.1672 -0.2932 H 0 0 0 0 0 0 2.7430 -0.2683 0.7792 H 0 0 0 0 0 0 2.0728 0.0941 -3.5023 H 0 0 0 0 0 0 3.6730 0.3652 -2.8293 H 0 0 0 0 0 0 2.9474 -1.2345 -2.7737 H 0 0 0 0 0 0 0.0618 -2.3550 -1.3097 H 0 0 0 0 0 0 -2.1322 0.0270 -0.7017 H 0 0 0 0 0 0 -1.6076 -1.5723 -0.1999 H 0 0 0 0 0 0 -3.0372 -0.5198 1.2948 H 0 0 0 0 0 0 0.4023 3.5148 1.0816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 20 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 18 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00008156 > 5_R_4_7_14_6 > 7_S_9_20_5_8 > 10_S_9_12_18_11 > 12_R_17_10_14_13 > 3.82532 > 8.59726e-05 > 1 > 5_R_4_7_14_6 > 7_S_9_20_5_8 > 10_S_9_12_18_11 > 12_R_17_10_14_13 > 5_R_4_7_14_6 > 7_S_9_20_5_8 > 10_S_9_12_18_11 > 12_R_17_10_14_13 > ZINC00008156-59 $$$$ ZINC00008340 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -4.8098 2.3875 -2.4571 C 0 0 0 0 0 0 -5.3941 1.4186 -3.1716 N 0 0 0 0 0 0 -4.7526 0.2454 -3.3502 C 0 0 0 0 0 0 -3.4737 0.0674 -2.7721 C 0 0 0 0 0 0 -2.9843 1.1799 -2.0381 C 0 0 0 0 0 0 -3.6198 2.3712 -1.8479 N 0 0 0 0 0 0 -1.7516 0.7806 -1.5550 N 0 0 0 0 0 0 -1.5636 -0.4932 -2.0512 C 0 0 0 0 0 0 -2.5546 -0.9736 -2.7559 N 0 0 0 0 0 0 -0.8137 1.5742 -0.7775 C 0 0 2 0 0 0 -0.2379 2.2712 -1.3837 H 0 0 0 0 0 0 -0.1752 0.8517 0.3839 C 0 0 0 0 0 0 -1.2211 1.9178 0.6523 C 0 0 0 0 0 0 -2.5718 1.4924 1.2380 C 0 0 0 0 0 0 -2.4863 1.2948 2.6407 O 0 0 0 0 0 0 -0.7837 3.2747 1.1915 C 0 0 0 0 0 0 -0.3576 3.1287 2.5278 O 0 0 0 0 0 0 -5.3608 -0.6996 -4.0708 N 0 0 0 0 0 0 -5.3774 3.3035 -2.3602 H 0 0 0 0 0 0 -0.6619 -1.0620 -1.8675 H 0 0 0 0 0 0 -0.4616 -0.1765 0.5950 H 0 0 0 0 0 0 0.8536 1.1022 0.6357 H 0 0 0 0 0 0 -3.3246 2.2488 1.0106 H 0 0 0 0 0 0 -2.9069 0.5591 0.7850 H 0 0 0 0 0 0 -3.3275 0.9913 2.9544 H 0 0 0 0 0 0 0.0354 3.6808 0.5971 H 0 0 0 0 0 0 -1.6125 3.9817 1.1349 H 0 0 0 0 0 0 -0.9794 2.5233 2.9308 H 0 0 0 0 0 0 -4.8817 -1.5764 -4.2151 H 0 0 0 0 0 0 -6.2676 -0.5162 -4.4682 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00008340 > 10_R_7_13_12_11 > 14.6231 > 9.94146e-05 > 1 > 10_R_7_13_12_11 > 10_R_7_13_12_11 > ZINC00008340-60 $$$$ ZINC00008624 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.3497 2.8844 -2.8556 C 0 0 0 0 0 0 -1.9704 3.4503 -3.8521 N 0 0 0 0 0 0 -3.0137 4.1528 -3.2519 C 0 0 0 0 0 0 -4.0429 4.9789 -3.8212 C 0 0 0 0 0 0 -4.2531 5.2630 -4.9983 O 0 0 0 0 0 0 -4.8963 5.5104 -2.8542 N 0 0 0 0 0 0 -5.6208 6.0886 -3.2445 H 0 0 0 0 0 0 -4.7734 5.2766 -1.4922 C 0 0 0 0 0 0 -3.8334 4.5235 -0.9620 N 0 0 0 0 0 0 -2.9774 3.9785 -1.8831 C 0 0 0 0 0 0 -1.9033 3.1511 -1.6243 N 0 0 0 0 0 0 -1.4732 2.7266 -0.2960 C 0 0 2 0 0 0 -2.3708 2.5704 0.3050 H 0 0 0 0 0 0 -0.6158 3.8121 0.3922 C 0 0 0 0 0 0 0.8358 3.7948 -0.1139 C 0 0 2 0 0 0 0.8327 3.9815 -1.1890 H 0 0 0 0 0 0 1.5206 2.4339 0.1731 C 0 0 1 0 0 0 1.7386 2.3731 1.2408 H 0 0 0 0 0 0 0.5829 1.2684 -0.1242 C 0 0 0 0 0 0 -0.7383 1.3960 -0.3411 C 0 0 0 0 0 0 2.8510 2.2979 -0.5956 C 0 0 0 0 0 0 3.4903 1.0680 -0.2997 O 0 0 0 0 0 0 1.5622 4.8389 0.5028 O 0 0 0 0 0 0 -5.6523 5.8427 -0.6640 N 0 0 0 0 0 0 -0.4745 2.2646 -2.9961 H 0 0 0 0 0 0 -0.6162 3.6359 1.4692 H 0 0 0 0 0 0 -1.0697 4.7936 0.2481 H 0 0 0 0 0 0 1.0339 0.2862 -0.1457 H 0 0 0 0 0 0 -1.3348 0.5176 -0.5449 H 0 0 0 0 0 0 2.6845 2.3681 -1.6713 H 0 0 0 0 0 0 3.5199 3.1157 -0.3222 H 0 0 0 0 0 0 4.3645 1.0843 -0.6608 H 0 0 0 0 0 0 1.1426 5.6634 0.3045 H 0 0 0 0 0 0 -5.5461 5.6534 0.3228 H 0 0 0 0 0 0 -6.4077 6.4296 -0.9802 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC00008624 > 12_R_11_20_14_13 > 15_R_23_17_14_16 > 17_S_15_21_19_18 > -7.09503 > 0.000169443 > 1 > 12_R_11_20_14_13 > 15_R_23_17_14_16 > 17_S_15_21_19_18 > 12_R_11_20_14_13 > 15_R_23_17_14_16 > 17_S_15_21_19_18 > ZINC00008624-61 $$$$ ZINC00008686 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.6779 2.0683 0.5447 C 0 0 0 0 0 0 2.8966 3.1520 0.4743 N 0 0 0 0 0 0 1.5835 3.0068 0.2062 C 0 0 0 0 0 0 1.0631 1.7075 0.0050 C 0 0 0 0 0 0 2.0093 0.6477 0.1102 C 0 0 0 0 0 0 3.3383 0.7854 0.3819 N 0 0 0 0 0 0 1.3084 -0.5147 -0.1192 N 0 0 0 0 0 0 0.0232 -0.0701 -0.3303 C 0 0 0 0 0 0 -0.2016 1.2121 -0.2821 N 0 0 0 0 0 0 -1.2422 -1.1860 -0.6672 Cl 0 0 0 0 0 0 1.8808 -1.8906 -0.1152 C 0 0 2 0 0 0 2.9102 -1.7864 0.2339 H 0 0 0 0 0 0 1.7732 -2.5455 -1.5052 C 0 0 2 0 0 0 1.2751 -1.8955 -2.2261 H 0 0 0 0 0 0 0.9686 -3.8212 -1.2326 C 0 0 2 0 0 0 -0.0731 -3.6596 -1.5148 H 0 0 0 0 0 0 1.0830 -3.9942 0.2899 C 0 0 1 0 0 0 2.0197 -4.4972 0.5410 H 0 0 0 0 0 0 1.1273 -2.6597 0.7681 O 0 0 0 0 0 0 -0.1238 -4.6866 0.9362 C 0 0 0 0 0 0 0.1803 -4.9589 2.2862 O 0 0 0 0 0 0 1.5083 -4.9281 -1.9600 O 0 0 0 0 0 0 3.0253 -2.9537 -2.0103 O 0 0 0 0 0 0 0.8308 4.1075 0.1423 N 0 0 0 0 0 0 4.7213 2.2558 0.7611 H 0 0 0 0 0 0 -1.0204 -4.0685 0.8665 H 0 0 0 0 0 0 -0.3374 -5.6319 0.4361 H 0 0 0 0 0 0 0.4221 -4.1402 2.6987 H 0 0 0 0 0 0 0.9945 -5.7026 -1.7747 H 0 0 0 0 0 0 2.8607 -3.8671 -2.2502 H 0 0 0 0 0 0 1.2564 5.0076 0.2934 H 0 0 0 0 0 0 -0.1541 4.0102 -0.0561 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 27 1 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 24 31 1 0 0 0 24 32 1 0 0 0 M END > ZINC00008686 > 11_S_19_7_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 1.12534 > 0.000113147 > 1 > 11_S_19_7_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 11_S_19_7_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC00008686-62 $$$$ ZINC00008777 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 0.9174 5.8193 0.1228 C 0 0 0 0 0 0 0.2190 4.7205 0.2573 N 0 0 0 0 0 0 1.1724 3.7135 0.1730 C 0 0 0 0 0 0 1.1215 2.2998 0.2403 C 0 0 0 0 0 0 2.2816 1.6057 0.1231 N 0 0 0 0 0 0 3.4226 2.2691 -0.0548 C 0 0 0 0 0 0 3.6364 3.5805 -0.1357 N 0 0 0 0 0 0 2.4653 4.2686 -0.0187 C 0 0 0 0 0 0 2.2723 5.6359 -0.0545 N 0 0 0 0 0 0 3.2960 6.6471 -0.2239 C 0 0 2 0 0 0 4.0676 6.2752 -0.9007 H 0 0 0 0 0 0 3.8844 7.1117 1.1019 C 0 0 0 0 0 0 4.1463 8.4824 0.9062 O 0 0 0 0 0 0 3.2347 8.8799 -0.0635 C 0 0 1 0 0 0 3.7735 9.5131 -0.7706 H 0 0 0 0 0 0 2.7298 7.7904 -0.7667 O 0 0 0 0 0 0 2.0831 9.6732 0.5807 C 0 0 0 0 0 0 1.3035 8.8894 1.4670 O 0 0 0 0 0 0 4.5361 1.4947 -0.1651 N 0 0 0 0 0 0 -0.0451 1.6532 0.4204 N 0 0 0 0 0 0 -0.2018 0.2121 0.5072 C 0 0 0 0 0 0 -0.3344 -0.5750 -0.7748 C 0 0 0 0 0 0 -1.5324 -0.3933 0.1268 C 0 0 0 0 0 0 0.4640 6.8018 0.1458 H 0 0 0 0 0 0 3.1510 6.9885 1.9003 H 0 0 0 0 0 0 4.7786 6.5414 1.3540 H 0 0 0 0 0 0 2.5093 10.5220 1.1174 H 0 0 0 0 0 0 1.4459 10.0692 -0.2112 H 0 0 0 0 0 0 0.7526 9.4650 1.9760 H 0 0 0 0 0 0 4.4581 0.5145 0.0550 H 0 0 0 0 0 0 5.4382 1.9399 -0.1219 H 0 0 0 0 0 0 -0.8872 2.1996 0.5352 H 0 0 0 0 0 0 0.3432 -0.2767 1.3134 H 0 0 0 0 0 0 -0.3152 -0.0220 -1.7122 H 0 0 0 0 0 0 0.1323 -1.5576 -0.8062 H 0 0 0 0 0 0 -1.8696 -1.2602 0.6920 H 0 0 0 0 0 0 -2.3217 0.2701 -0.2216 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC00008777 > 10_S_16_9_12_11 > 14_S_16_13_17_15 > -16.8143 > 4.10096e-05 > 1 > 10_S_16_9_12_11 > 14_S_16_13_17_15 > 10_S_16_9_12_11 > 14_S_16_13_17_15 > ZINC00008777-63 $$$$ ZINC00008846 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -6.1326 5.8015 -0.9357 C 0 0 0 0 0 0 -5.4551 5.0258 -0.2787 C 0 0 0 0 0 0 -4.6065 4.0824 0.4943 C 0 0 2 0 0 0 -3.7678 4.7537 1.6090 C 0 0 1 0 0 0 -3.3378 3.9829 2.2512 H 0 0 0 0 0 0 -2.6400 5.4099 0.8399 C 0 0 0 0 0 0 -2.4280 4.4111 -0.3068 C 0 0 2 0 0 0 -2.2367 4.8869 -1.2723 H 0 0 0 0 0 0 -3.5714 3.6031 -0.3679 O 0 0 0 0 0 0 -1.2311 3.5312 -0.0408 N 0 0 0 0 0 0 -1.3545 2.2037 0.3520 C 0 0 0 0 0 0 -0.2719 1.4235 0.5531 C 0 0 0 0 0 0 1.0268 2.0224 0.3397 C 0 0 0 0 0 0 1.1359 3.2783 -0.0368 N 0 0 0 0 0 0 0.0501 4.0843 -0.2507 C 0 0 0 0 0 0 0.1816 5.2516 -0.6023 O 0 0 0 0 0 0 2.1457 1.3089 0.5225 N 0 0 0 0 0 0 -0.3828 0.1403 0.9414 F 0 0 0 0 0 0 -4.4644 5.6831 2.4261 O 0 0 0 0 0 0 -5.3876 2.8621 1.0410 C 0 0 0 0 0 0 -6.1425 2.1905 0.0430 O 0 0 0 0 0 0 -6.7338 6.4691 -1.5098 H 0 0 0 0 0 0 -1.7352 5.5734 1.4257 H 0 0 0 0 0 0 -2.9520 6.3616 0.4076 H 0 0 0 0 0 0 -2.3235 1.7553 0.5070 H 0 0 0 0 0 0 2.0635 0.3406 0.7978 H 0 0 0 0 0 0 3.0387 1.7435 0.3530 H 0 0 0 0 0 0 -3.8558 6.0862 3.0279 H 0 0 0 0 0 0 -4.7060 2.1496 1.5061 H 0 0 0 0 0 0 -6.0732 3.1954 1.8220 H 0 0 0 0 0 0 -6.6414 1.4972 0.4462 H 0 0 0 0 0 0 1 2 3 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC00008846 > 3_S_9_4_20_2 > 4_R_19_3_6_5 > 7_S_9_10_6_8 > 17.4324 > 8.49981e-05 > 1 > 3_S_9_4_20_2 > 4_R_19_3_6_5 > 7_S_9_10_6_8 > 3_S_9_4_20_2 > 4_R_19_3_6_5 > 7_S_9_10_6_8 > ZINC00008846-64 $$$$ ZINC00009025 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.5764 4.5438 -1.4239 C 0 0 0 0 0 0 -2.1307 4.2298 0.0110 C 0 0 0 0 0 0 -0.9356 3.2887 0.0565 C 0 0 0 0 0 0 0.3322 3.7389 -0.0098 C 0 0 0 0 0 0 1.4286 2.8918 0.0452 N 0 0 0 0 0 0 1.2665 1.5235 0.0895 C 0 0 0 0 0 0 2.4609 0.3577 0.0363 S 0 0 0 0 0 0 -0.0251 1.1074 0.1771 N 0 0 0 0 0 0 -0.1623 0.1130 0.2400 H 0 0 0 0 0 0 -1.1463 1.8494 0.1964 C 0 0 0 0 0 0 -2.2447 1.3079 0.3074 O 0 0 0 0 0 0 2.8374 3.4738 -0.0112 C 0 0 2 0 0 0 3.3554 2.9225 -0.7985 H 0 0 0 0 0 0 3.5752 3.4328 1.3482 C 0 0 1 0 0 0 4.3074 2.6231 1.3406 H 0 0 0 0 0 0 4.2339 4.8042 1.4108 C 0 0 2 0 0 0 4.3837 5.1552 2.4329 H 0 0 0 0 0 0 3.2864 5.7009 0.6065 C 0 0 1 0 0 0 3.8269 6.5315 0.1492 H 0 0 0 0 0 0 2.7823 4.8190 -0.4028 O 0 0 0 0 0 0 2.1403 6.2686 1.4723 C 0 0 0 0 0 0 1.4245 7.2576 0.7555 O 0 0 0 0 0 0 5.4949 4.7795 0.7720 O 0 0 0 0 0 0 2.7151 3.2489 2.4624 O 0 0 0 0 0 0 -1.7723 5.0069 -1.9973 H 0 0 0 0 0 0 -2.8854 3.6388 -1.9485 H 0 0 0 0 0 0 -3.4227 5.2312 -1.4262 H 0 0 0 0 0 0 -2.9614 3.8069 0.5787 H 0 0 0 0 0 0 -1.8643 5.1582 0.5173 H 0 0 0 0 0 0 0.4752 4.8018 -0.1277 H 0 0 0 0 0 0 1.4665 5.4900 1.8280 H 0 0 0 0 0 0 2.5573 6.7450 2.3602 H 0 0 0 0 0 0 0.7488 7.6130 1.3129 H 0 0 0 0 0 0 5.3387 4.7590 -0.1625 H 0 0 0 0 0 0 3.2424 2.9451 3.1868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC00009025 > 12_S_20_5_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 17.4011 > 8.20913e-05 > 1 > 12_S_20_5_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_5_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC00009025-65 $$$$ ZINC00010141 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.4985 4.9249 3.1813 C 0 0 0 0 0 0 0.3529 4.4185 1.9368 C 0 0 0 0 0 0 1.3050 3.5988 1.3448 N 0 0 0 0 0 0 2.4730 3.2719 2.0720 C 0 0 0 0 0 0 3.3406 2.5450 1.5959 O 0 0 0 0 0 0 2.6084 3.7930 3.3291 N 0 0 0 0 0 0 1.7078 4.5698 3.8846 C 0 0 0 0 0 0 1.9549 5.0146 5.1211 N 0 0 0 0 0 0 1.0297 3.0826 -0.0141 C 0 0 1 0 0 0 0.0564 3.4474 -0.3487 H 0 0 0 0 0 0 2.0527 3.5497 -1.0756 C 0 0 0 0 0 0 2.3498 2.3266 -1.9565 C 0 0 2 0 0 0 1.5716 2.2691 -2.7196 H 0 0 0 0 0 0 2.1777 1.1438 -0.9947 C 0 0 1 0 0 0 3.0846 1.0114 -0.4031 H 0 0 0 0 0 0 1.0108 1.5349 -0.0808 C 0 0 2 0 0 0 1.0889 1.0474 0.8925 H 0 0 0 0 0 0 -0.1877 1.1139 -0.7040 O 0 0 0 0 0 0 1.9417 -0.0244 -1.6008 F 0 0 0 0 0 0 3.7298 2.4079 -2.6321 C 0 0 0 0 0 0 3.8585 1.4064 -3.6191 O 0 0 0 0 0 0 -0.2726 5.5581 3.5951 H 0 0 0 0 0 0 -0.5495 4.6743 1.4012 H 0 0 0 0 0 0 2.8185 4.7233 5.5558 H 0 0 0 0 0 0 1.3056 5.6063 5.6143 H 0 0 0 0 0 0 2.9755 3.8946 -0.6088 H 0 0 0 0 0 0 1.6728 4.3839 -1.6660 H 0 0 0 0 0 0 0.0414 0.3407 -1.2062 H 0 0 0 0 0 0 3.8554 3.3790 -3.1129 H 0 0 0 0 0 0 4.5292 2.3091 -1.8955 H 0 0 0 0 0 0 4.7372 1.4251 -3.9682 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC00010141 > 9_S_3_16_11_10 > 12_S_14_20_11_13 > 14_S_19_16_12_15 > 16_R_18_14_9_17 > -10.1415 > 0.000142384 > 1 > 9_S_3_16_11_10 > 12_S_14_20_11_13 > 14_S_19_16_12_15 > 16_R_18_14_9_17 > 9_S_3_16_11_10 > 12_S_14_20_11_13 > 14_S_19_16_12_15 > 16_R_18_14_9_17 > ZINC00010141-66 $$$$ ZINC00010146 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.0693 -0.6646 -0.1136 C 0 0 0 0 0 0 1.0826 -2.0154 -0.1453 C 0 0 0 0 0 0 -0.0471 -2.7849 0.1005 N 0 0 0 0 0 0 -1.2694 -2.1300 0.3758 C 0 0 0 0 0 0 -2.3033 -2.7590 0.5777 O 0 0 0 0 0 0 -1.2690 -0.7627 0.4102 N 0 0 0 0 0 0 -0.1962 -0.0400 0.1868 C 0 0 0 0 0 0 -0.3243 1.2897 0.2459 N 0 0 0 0 0 0 0.0981 -4.2541 -0.0021 C 0 0 1 0 0 0 1.1464 -4.5273 -0.1395 H 0 0 0 0 0 0 -0.3628 -5.0339 1.2548 C 0 0 0 0 0 0 -1.2567 -6.1941 0.7700 C 0 0 2 0 0 0 -0.9785 -6.2900 -0.7363 C 0 0 0 0 0 0 -0.6903 -4.8553 -1.1801 C 0 0 2 0 0 0 -1.6325 -4.3337 -1.3540 H 0 0 0 0 0 0 0.0895 -4.8543 -2.3609 O 0 0 0 0 0 0 -2.7517 -5.9850 1.1013 C 0 0 0 0 0 0 -3.5450 -7.0450 0.5961 O 0 0 0 0 0 0 -0.8613 -7.3110 1.3856 F 0 0 0 0 0 0 1.9784 -0.1157 -0.3105 H 0 0 0 0 0 0 2.0221 -2.4951 -0.3773 H 0 0 0 0 0 0 0.4533 1.9073 0.0762 H 0 0 0 0 0 0 -1.2398 1.6596 0.4572 H 0 0 0 0 0 0 0.5118 -5.4250 1.7761 H 0 0 0 0 0 0 -0.8858 -4.4136 1.9824 H 0 0 0 0 0 0 -0.0913 -6.9066 -0.8880 H 0 0 0 0 0 0 -1.7904 -6.7538 -1.2967 H 0 0 0 0 0 0 -0.4404 -5.1937 -3.0673 H 0 0 0 0 0 0 -2.8926 -5.9120 2.1805 H 0 0 0 0 0 0 -3.1248 -5.0597 0.6678 H 0 0 0 0 0 0 -4.4373 -6.9097 0.8765 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC00010146 > 9_S_3_14_11_10 > 12_S_19_17_13_11 > 14_S_16_9_13_15 > -10.8737 > 0.000138384 > 1 > 9_S_3_14_11_10 > 12_S_19_17_13_11 > 14_S_16_9_13_15 > 9_S_3_14_11_10 > 12_S_19_17_13_11 > 14_S_16_9_13_15 > ZINC00010146-67 $$$$ ZINC00010553 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 4.2479 5.1025 -1.4006 C 0 0 0 0 0 0 5.3621 5.4649 -0.3860 C 0 0 1 0 0 0 5.8406 6.4004 -0.6801 H 0 0 0 0 0 0 4.6074 5.6940 0.8982 C 0 0 0 0 0 0 3.3006 5.4684 0.7801 C 0 0 0 0 0 0 2.9110 5.0438 -0.6122 C 0 0 2 0 0 0 2.2048 5.7725 -1.0136 H 0 0 0 0 0 0 2.2825 3.7293 -0.6402 N 0 0 0 0 0 0 0.9882 3.4016 -0.9995 C 0 0 0 0 0 0 0.9841 2.0068 -0.8044 C 0 0 0 0 0 0 -0.2371 1.3617 -1.0988 C 0 0 0 0 0 0 -1.2757 2.1075 -1.5334 N 0 0 0 0 0 0 -1.1112 3.4236 -1.6701 C 0 0 0 0 0 0 -0.0471 4.1801 -1.4334 N 0 0 0 0 0 0 -2.1970 4.0999 -2.1174 N 0 0 0 0 0 0 -0.4342 0.0419 -0.9719 N 0 0 0 0 0 0 2.2200 1.5753 -0.3512 N 0 0 0 0 0 0 2.9873 2.6218 -0.2501 N 0 0 0 0 0 0 6.4250 4.3645 -0.2372 C 0 0 0 0 0 0 7.4166 4.7821 0.6793 O 0 0 0 0 0 0 4.4631 4.1705 -1.9255 H 0 0 0 0 0 0 4.1862 5.8753 -2.1677 H 0 0 0 0 0 0 5.1131 5.9998 1.8032 H 0 0 0 0 0 0 2.5778 5.5664 1.5771 H 0 0 0 0 0 0 -2.1879 5.1042 -2.0488 H 0 0 0 0 0 0 -3.0797 3.6151 -2.1275 H 0 0 0 0 0 0 0.3176 -0.5652 -0.6769 H 0 0 0 0 0 0 -1.3136 -0.3789 -1.2283 H 0 0 0 0 0 0 5.9713 3.4344 0.1104 H 0 0 0 0 0 0 6.8953 4.1563 -1.1994 H 0 0 0 0 0 0 8.0370 4.0782 0.7984 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00010553 > 2_S_19_4_1_3 > 6_R_8_5_1_7 > -40.3615 > 0.000116772 > 1 > 2_S_19_4_1_3 > 6_R_8_5_1_7 > 2_S_19_4_1_3 > 6_R_8_5_1_7 > ZINC00010553-68 $$$$ ZINC00010588 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.4227 0.4443 -1.9384 C 0 0 0 0 0 0 -2.6171 -0.6088 -2.6902 N 0 0 0 0 0 0 -1.4190 -0.7415 -3.3804 C 0 0 0 0 0 0 -0.9358 -1.6454 -4.3573 C 0 0 0 0 0 0 0.3169 -1.4787 -4.8370 N 0 0 0 0 0 0 1.0552 -0.4661 -4.3786 C 0 0 0 0 0 0 0.7530 0.4587 -3.4696 N 0 0 0 0 0 0 -0.5112 0.2783 -2.9895 C 0 0 0 0 0 0 -1.1747 1.0228 -2.0393 N 0 0 0 0 0 0 -0.6130 2.2092 -1.3300 C 0 0 2 0 0 0 -0.0793 2.7697 -2.1006 H 0 0 0 0 0 0 0.2598 1.7677 -0.1397 C 0 0 0 0 0 0 -0.7366 1.7856 0.9953 C 0 0 0 0 0 0 -1.5781 3.0028 0.6267 C 0 0 1 0 0 0 -1.0180 3.9069 0.8737 H 0 0 0 0 0 0 -1.7061 2.9016 -0.7912 O 0 0 0 0 0 0 -2.9642 3.0172 1.2887 C 0 0 0 0 0 0 -3.4952 4.3249 1.2423 O 0 0 0 0 0 0 0.8041 0.5612 -0.3096 F 0 0 0 0 0 0 1.2176 2.6740 0.0630 F 0 0 0 0 0 0 2.3022 -0.3630 -4.9137 N 0 0 0 0 0 0 -1.6710 -2.6601 -4.8285 N 0 0 0 0 0 0 -3.1926 0.8333 -1.2867 H 0 0 0 0 0 0 -1.3438 0.8797 0.9742 H 0 0 0 0 0 0 -0.2676 1.8652 1.9759 H 0 0 0 0 0 0 -3.6394 2.3111 0.8039 H 0 0 0 0 0 0 -2.8855 2.7258 2.3372 H 0 0 0 0 0 0 -4.3945 4.3095 1.5345 H 0 0 0 0 0 0 2.6510 -1.1393 -5.4524 H 0 0 0 0 0 0 2.9596 0.2524 -4.4623 H 0 0 0 0 0 0 -2.6099 -2.7729 -4.4754 H 0 0 0 0 0 0 -1.2893 -3.2667 -5.5357 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC00010588 > 10_S_16_9_12_11 > 14_R_16_17_13_15 > -13.8329 > 0.000126202 > 1 > 10_S_16_9_12_11 > 14_R_16_17_13_15 > 10_S_16_9_12_11 > 14_R_16_17_13_15 > ZINC00010588-69 $$$$ ZINC00010935 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -5.5267 -0.7044 0.0500 C 0 0 0 0 0 0 -4.3211 -0.8294 -0.8615 C 0 0 0 0 0 0 -3.1136 -0.5221 -0.3216 N 0 0 0 0 0 0 -2.0518 -0.6608 -1.1589 C 0 0 0 0 0 0 -2.1328 -1.0776 -2.5055 C 0 0 0 0 0 0 -3.4260 -1.3532 -2.9849 C 0 0 0 0 0 0 -4.5177 -1.2495 -2.1591 N 0 3 0 0 0 0 -5.7004 -1.5578 -2.5885 O 0 5 0 0 0 0 -3.6116 -1.7544 -4.2443 N 0 0 0 0 0 0 -0.8776 -1.1362 -3.0933 N 0 0 0 0 0 0 -0.0989 -0.7426 -2.0822 C 0 0 0 0 0 0 -0.7076 -0.4321 -0.9165 N 0 0 0 0 0 0 -0.1117 0.0502 0.3707 C 0 0 2 0 0 0 -0.7369 -0.3932 1.1464 H 0 0 0 0 0 0 -0.0533 1.5822 0.4083 C 0 0 1 0 0 0 -0.1601 1.9117 1.4433 H 0 0 0 0 0 0 1.3324 1.8557 -0.1363 C 0 0 2 0 0 0 1.3362 1.7842 -1.2253 H 0 0 0 0 0 0 2.1252 0.7001 0.4869 C 0 0 1 0 0 0 2.3316 0.9255 1.5353 H 0 0 0 0 0 0 1.2134 -0.4009 0.4263 O 0 0 0 0 0 0 3.4238 0.3618 -0.2648 C 0 0 0 0 0 0 4.2495 -0.4741 0.5252 O 0 0 0 0 0 0 1.7826 3.1303 0.2786 O 0 0 0 0 0 0 -1.0041 2.1498 -0.3369 F 0 0 0 0 0 0 -6.0148 -1.6729 0.1589 H 0 0 0 0 0 0 -5.2444 -0.3464 1.0402 H 0 0 0 0 0 0 -6.2466 -0.0059 -0.3767 H 0 0 0 0 0 0 -2.7934 -2.1627 -4.6660 H 0 0 0 0 0 0 -4.5049 -2.2061 -4.3758 H 0 0 0 0 0 0 0.9723 -0.6743 -2.1986 H 0 0 0 0 0 0 3.2108 -0.1104 -1.2238 H 0 0 0 0 0 0 3.9752 1.2805 -0.4707 H 0 0 0 0 0 0 5.0295 -0.6876 0.0366 H 0 0 0 0 0 0 1.1688 3.7754 -0.0436 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 M CHG 2 7 1 8 -1 M END > ZINC00010935 > 13_S_21_12_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 40.4529 > 0.000129814 > 1 > 13_S_21_12_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 13_S_21_12_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC00010935-70 $$$$ ZINC00011177 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.8551 -3.6656 -2.0492 C 0 0 0 0 0 0 -3.7823 -2.3734 -2.8410 C 0 0 0 0 0 0 -3.0299 -1.3031 -2.4975 C 0 0 0 0 0 0 -3.0096 -0.1471 -3.2612 N 0 0 0 0 0 0 -3.7663 -0.0673 -4.4431 C 0 0 0 0 0 0 -3.7154 0.9290 -5.1568 O 0 0 0 0 0 0 -4.5211 -1.1549 -4.7804 N 0 0 0 0 0 0 -4.5620 -2.2521 -4.0579 C 0 0 0 0 0 0 -5.3452 -3.2445 -4.4984 N 0 0 0 0 0 0 -2.1801 1.0525 -2.8730 C 0 0 2 0 0 0 -2.7675 1.9384 -3.1308 H 0 0 0 0 0 0 -0.7859 1.0260 -3.5424 C 0 0 1 0 0 0 -0.6782 1.9369 -4.1335 H 0 0 0 0 0 0 0.1484 1.0224 -2.3443 C 0 0 0 0 0 0 -0.7104 1.6383 -1.2447 C 0 0 1 0 0 0 -0.7765 2.7187 -1.3920 H 0 0 0 0 0 0 -1.9689 1.0295 -1.4950 O 0 0 0 0 0 0 -0.2323 1.2998 0.1736 C 0 0 0 0 0 0 -0.8134 2.2042 1.0894 O 0 0 0 0 0 0 -0.5402 -0.1141 -4.3467 O 0 0 0 0 0 0 -4.8785 -3.8529 -1.7240 H 0 0 0 0 0 0 -3.5198 -4.5034 -2.6607 H 0 0 0 0 0 0 -3.2218 -3.6180 -1.1634 H 0 0 0 0 0 0 -2.4290 -1.3623 -1.6024 H 0 0 0 0 0 0 -5.4191 -4.1092 -3.9880 H 0 0 0 0 0 0 -5.8615 -3.0923 -5.3514 H 0 0 0 0 0 0 1.0717 1.5728 -2.5254 H 0 0 0 0 0 0 0.4117 -0.0008 -2.0716 H 0 0 0 0 0 0 -0.4814 0.2704 0.4355 H 0 0 0 0 0 0 0.8518 1.4013 0.2421 H 0 0 0 0 0 0 -0.6235 1.9168 1.9697 H 0 0 0 0 0 0 -1.3816 -0.3556 -4.7180 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00011177 > 10_S_17_4_12_11 > 12_R_20_10_14_13 > 15_R_17_18_14_16 > -27.2846 > 0.000111198 > 1 > 10_S_17_4_12_11 > 12_R_20_10_14_13 > 15_R_17_18_14_16 > 10_S_17_4_12_11 > 12_R_20_10_14_13 > 15_R_17_18_14_16 > ZINC00011177-71 $$$$ ZINC00011271 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.4973 5.2145 2.9677 C 0 0 0 0 0 0 1.1592 3.7422 3.1213 C 0 0 0 0 0 0 0.1514 3.1436 2.4362 C 0 0 0 0 0 0 -0.1699 1.7986 2.5680 N 0 0 0 0 0 0 0.5685 1.0003 3.4589 C 0 0 0 0 0 0 0.3364 -0.1943 3.6216 O 0 0 0 0 0 0 1.5967 1.6131 4.1557 N 0 0 0 0 0 0 2.1281 1.0438 4.7933 H 0 0 0 0 0 0 1.9607 2.9499 4.0552 C 0 0 0 0 0 0 2.8982 3.3722 4.7286 O 0 0 0 0 0 0 -1.3024 1.1474 1.8065 C 0 0 2 0 0 0 -1.8479 0.5415 2.5351 H 0 0 0 0 0 0 -0.7491 0.3521 0.6179 C 0 0 0 0 0 0 -0.8919 1.3608 -0.5024 C 0 0 2 0 0 0 -0.0797 2.0872 -0.4261 H 0 0 0 0 0 0 -2.2148 2.0314 -0.1351 C 0 0 1 0 0 0 -3.0415 1.3628 -0.3840 H 0 0 0 0 0 0 -2.1313 2.1478 1.2843 O 0 0 0 0 0 0 -2.4215 3.4083 -0.7852 C 0 0 0 0 0 0 -3.7835 3.7734 -0.6902 O 0 0 0 0 0 0 -0.8867 0.7740 -1.8327 N 0 0 0 0 0 0 -1.6168 -0.2897 -2.3299 C 0 0 0 0 0 0 -1.2283 -0.3621 -3.6373 C 0 0 0 0 0 0 -0.3023 0.6492 -3.8788 N 0 0 0 0 0 0 -0.1062 1.3243 -2.7923 N 0 0 0 0 0 0 1.4042 5.7215 3.9288 H 0 0 0 0 0 0 2.5260 5.3292 2.6243 H 0 0 0 0 0 0 0.8418 5.7142 2.2553 H 0 0 0 0 0 0 -0.4228 3.7568 1.7591 H 0 0 0 0 0 0 -1.3868 -0.5184 0.4650 H 0 0 0 0 0 0 0.2744 0.0126 0.7789 H 0 0 0 0 0 0 -1.7865 4.1635 -0.3210 H 0 0 0 0 0 0 -2.1594 3.3690 -1.8438 H 0 0 0 0 0 0 -3.8981 4.6398 -1.0513 H 0 0 0 0 0 0 -2.3176 -0.8740 -1.7527 H 0 0 0 0 0 0 -1.5356 -1.0428 -4.4199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 24 25 2 0 0 0 M END > ZINC00011271 > 11_S_18_4_13_12 > 14_R_21_16_13_15 > 16_R_18_19_14_17 > -21.5909 > 8.43422e-05 > 1 > 11_S_18_4_13_12 > 14_R_21_16_13_15 > 16_R_18_19_14_17 > 11_S_18_4_13_12 > 14_R_21_16_13_15 > 16_R_18_19_14_17 > ZINC00011271-72 $$$$ ZINC00011699 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.0423 7.1999 0.5301 C 0 0 0 0 0 0 0.8557 6.3596 1.7809 C 0 0 0 0 0 0 0.1376 5.2152 1.8314 C 0 0 0 0 0 0 0.0105 4.4707 2.9973 N 0 0 0 0 0 0 0.5777 4.9511 4.1945 C 0 0 0 0 0 0 0.4166 4.3637 5.2587 O 0 0 0 0 0 0 1.3106 6.0996 4.1317 N 0 0 0 0 0 0 1.4705 6.7914 3.0208 C 0 0 0 0 0 0 2.2100 7.9133 3.0928 N 0 0 0 0 0 0 2.7707 8.3230 4.3125 O 0 0 0 0 0 0 -0.8486 3.2243 3.0727 C 0 0 2 0 0 0 -1.6751 3.4858 3.7375 H 0 0 0 0 0 0 -0.0439 1.9979 3.5412 C 0 0 0 0 0 0 -0.4646 0.9265 2.5580 C 0 0 2 0 0 0 0.2772 0.1377 2.4324 H 0 0 0 0 0 0 -0.7351 1.7251 1.2834 C 0 0 1 0 0 0 -1.4394 1.1959 0.6399 H 0 0 0 0 0 0 -1.3224 2.9238 1.7889 O 0 0 0 0 0 0 0.5540 2.0454 0.4950 C 0 0 0 0 0 0 0.2363 2.5943 -0.7699 O 0 0 0 0 0 0 -1.5910 0.3477 2.9782 F 0 0 0 0 0 0 0.5885 8.1824 0.6607 H 0 0 0 0 0 0 2.1026 7.3272 0.3101 H 0 0 0 0 0 0 0.5751 6.7251 -0.3332 H 0 0 0 0 0 0 -0.3426 4.8906 0.9199 H 0 0 0 0 0 0 2.1365 8.6812 2.4396 H 0 0 0 0 0 0 2.3971 7.7094 4.9433 H 0 0 0 0 0 0 1.0247 2.1970 3.4555 H 0 0 0 0 0 0 -0.2715 1.7544 4.5795 H 0 0 0 0 0 0 1.1141 1.1253 0.3235 H 0 0 0 0 0 0 1.2143 2.7175 1.0433 H 0 0 0 0 0 0 1.0320 2.7060 -1.2684 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00011699 > 11_S_18_4_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > -3.47022 > 0.000122585 > 1 > 11_S_18_4_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > 11_S_18_4_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > ZINC00011699-73 $$$$ ZINC00011703 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.5031 1.0192 0.0958 C 0 0 0 0 0 0 1.4852 1.9365 0.2306 C 0 0 0 0 0 0 1.2685 3.2912 0.0086 N 0 0 0 0 0 0 -0.0321 3.7474 -0.2883 C 0 0 0 0 0 0 -0.2793 4.9428 -0.4073 O 0 0 0 0 0 0 -1.0126 2.8097 -0.4332 N 0 0 0 0 0 0 -0.8019 1.5188 -0.2652 C 0 0 0 0 0 0 -1.8447 0.6861 -0.4271 N 0 0 0 0 0 0 -3.1055 1.1943 -0.7728 O 0 0 0 0 0 0 2.3504 4.3306 0.2260 C 0 0 2 0 0 0 2.0160 4.9162 1.0855 H 0 0 0 0 0 0 2.6006 5.1756 -1.0367 C 0 0 0 0 0 0 4.1108 5.1850 -1.1390 C 0 0 2 0 0 0 4.4757 5.3416 -2.1541 H 0 0 0 0 0 0 4.4974 3.8294 -0.5486 C 0 0 1 0 0 0 5.5147 3.8571 -0.1554 H 0 0 0 0 0 0 3.5548 3.6742 0.5119 O 0 0 0 0 0 0 4.3615 2.6750 -1.5657 C 0 0 0 0 0 0 4.9301 1.4881 -1.0459 O 0 0 0 0 0 0 4.6068 6.1668 -0.3837 F 0 0 0 0 0 0 0.7202 -0.0266 0.2564 H 0 0 0 0 0 0 2.4615 1.5718 0.5159 H 0 0 0 0 0 0 -1.9249 -0.2165 0.0214 H 0 0 0 0 0 0 -2.9856 2.1407 -0.7093 H 0 0 0 0 0 0 2.1616 4.6865 -1.9068 H 0 0 0 0 0 0 2.1614 6.1687 -0.9361 H 0 0 0 0 0 0 3.3246 2.5022 -1.8544 H 0 0 0 0 0 0 4.9038 2.9277 -2.4778 H 0 0 0 0 0 0 4.9187 0.8200 -1.7148 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00011703 > 10_S_17_3_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > -3.00571 > 0.000100957 > 1 > 10_S_17_3_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > 10_S_17_3_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > ZINC00011703-74 $$$$ ZINC00011837 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -4.1982 -2.2706 0.6981 C 0 0 0 0 0 0 -4.0664 -0.8606 0.6293 O 0 0 0 0 0 0 -2.7871 -0.4488 0.1627 C 0 0 0 0 0 0 -2.6770 1.0670 0.0516 C 0 0 0 0 0 0 -3.7377 1.9064 -0.0062 C 0 0 0 0 0 0 -3.5939 3.2843 -0.0964 N 0 0 0 0 0 0 -2.3055 3.8498 -0.1415 C 0 0 0 0 0 0 -2.1482 5.0645 -0.2207 O 0 0 0 0 0 0 -1.2399 2.9963 -0.0800 N 0 0 0 0 0 0 -1.3636 1.6908 0.0100 C 0 0 0 0 0 0 -0.2171 0.9960 0.0552 N 0 0 0 0 0 0 -4.7755 4.2238 -0.1801 C 0 0 2 0 0 0 -4.5391 4.9236 -0.9857 H 0 0 0 0 0 0 -5.0227 4.8956 1.1756 C 0 0 0 0 0 0 -6.0603 3.9809 1.7866 C 0 0 2 0 0 0 -5.5766 3.0928 2.1976 H 0 0 0 0 0 0 -6.8972 3.6148 0.5556 C 0 0 1 0 0 0 -7.5630 4.4443 0.3085 H 0 0 0 0 0 0 -5.9243 3.4838 -0.4821 O 0 0 0 0 0 0 -7.6882 2.3056 0.7117 C 0 0 0 0 0 0 -8.6476 2.1838 -0.3223 O 0 0 0 0 0 0 -6.8049 4.6487 2.7899 O 0 0 0 0 0 0 -3.4686 -2.7037 1.3837 H 0 0 0 0 0 0 -5.1933 -2.5284 1.0610 H 0 0 0 0 0 0 -4.0709 -2.7281 -0.2840 H 0 0 0 0 0 0 -2.5874 -0.8788 -0.8199 H 0 0 0 0 0 0 -2.0242 -0.8185 0.8493 H 0 0 0 0 0 0 -4.7230 1.4692 0.0154 H 0 0 0 0 0 0 -0.2002 -0.0082 0.1175 H 0 0 0 0 0 0 0.6406 1.5268 0.0123 H 0 0 0 0 0 0 -4.1104 5.0006 1.7633 H 0 0 0 0 0 0 -5.4352 5.8878 0.9874 H 0 0 0 0 0 0 -7.0246 1.4408 0.7201 H 0 0 0 0 0 0 -8.2197 2.3136 1.6644 H 0 0 0 0 0 0 -9.1108 1.3671 -0.2174 H 0 0 0 0 0 0 -6.2205 4.9044 3.4887 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00011837 > 12_S_19_6_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 14.8802 > 0.000157025 > 1 > 12_S_19_6_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 12_S_19_6_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > ZINC00011837-75 $$$$ ZINC00011953 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 4.7072 0.6767 0.2594 C 0 0 0 0 0 0 3.9984 -0.4575 -0.0211 C 0 0 0 0 0 0 2.6111 -0.1244 -0.0854 C 0 0 0 0 0 0 1.3814 -0.7649 -0.3210 C 0 0 0 0 0 0 0.2344 -0.0489 -0.2658 N 0 0 0 0 0 0 0.2988 1.2561 -0.0118 C 0 0 0 0 0 0 1.3757 2.0022 0.2191 N 0 0 0 0 0 0 2.5166 1.2646 0.1728 C 0 0 0 0 0 0 3.8120 1.7383 0.3729 N 0 0 0 0 0 0 4.1714 3.1112 0.6745 C 0 0 0 0 0 0 5.4406 3.3574 0.1490 O 0 0 0 0 0 0 5.7392 4.7289 -0.1085 C 0 0 0 0 0 0 5.6158 5.6368 1.1411 C 0 0 0 0 0 0 6.5150 5.2211 2.1461 O 0 0 0 0 0 0 7.1117 4.7698 -0.8050 C 0 0 0 0 0 0 8.1000 4.2462 0.0614 O 0 0 0 0 0 0 1.2711 -2.0782 -0.5963 N 0 0 0 0 0 0 0.0047 -2.5984 -0.2818 O 0 0 0 0 0 0 4.7858 -2.2979 -0.2849 Br 0 0 0 0 0 0 5.7708 0.8217 0.3863 H 0 0 0 0 0 0 -0.6476 1.7765 0.0137 H 0 0 0 0 0 0 3.4165 3.7610 0.2249 H 0 0 0 0 0 0 4.1656 3.2480 1.7578 H 0 0 0 0 0 0 5.0116 5.0880 -0.8388 H 0 0 0 0 0 0 5.8554 6.6658 0.8697 H 0 0 0 0 0 0 4.6016 5.6521 1.5403 H 0 0 0 0 0 0 7.3373 5.0137 1.7058 H 0 0 0 0 0 0 7.0901 4.1839 -1.7251 H 0 0 0 0 0 0 7.3751 5.7921 -1.0799 H 0 0 0 0 0 0 7.8297 3.3616 0.2767 H 0 0 0 0 0 0 2.0317 -2.6805 -0.2996 H 0 0 0 0 0 0 -0.5164 -1.8001 -0.1760 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC00011953 > -50.891 > 9.11319e-05 > 1 > ZINC00011953-76 $$$$ ZINC00012038 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -3.5693 -2.5694 -0.6254 C 0 0 0 0 0 0 -3.9180 -2.8629 -1.8850 N 0 0 0 0 0 0 -3.1796 -2.3808 -2.9029 C 0 0 0 0 0 0 -2.0576 -1.5755 -2.6113 C 0 0 0 0 0 0 -1.8193 -1.3535 -1.2418 C 0 0 0 0 0 0 -2.5418 -1.8357 -0.1904 N 0 0 0 0 0 0 -0.6904 -0.5572 -1.2838 N 0 0 0 0 0 0 -0.2885 -0.3242 -2.5716 N 0 0 0 0 0 0 -1.1024 -0.9332 -3.3832 N 0 0 0 0 0 0 0.0390 0.0360 -0.1737 C 0 0 1 0 0 0 -0.4174 -0.3243 0.7508 H 0 0 0 0 0 0 1.5298 -0.3390 -0.1315 C 0 0 0 0 0 0 2.1719 0.8101 0.6436 C 0 0 0 0 0 0 1.4376 2.0498 0.1286 C 0 0 1 0 0 0 1.9088 2.3917 -0.7954 H 0 0 0 0 0 0 0.0015 1.5787 -0.1838 C 0 0 2 0 0 0 -0.3372 1.9956 -1.1342 H 0 0 0 0 0 0 -0.8154 2.0679 0.8526 O 0 0 0 0 0 0 1.4508 3.0968 1.0925 O 0 0 0 0 0 0 -3.5662 -2.7051 -4.1422 N 0 0 0 0 0 0 -4.2028 -2.9886 0.1431 H 0 0 0 0 0 0 1.6993 -1.3076 0.3396 H 0 0 0 0 0 0 1.9565 -0.3793 -1.1347 H 0 0 0 0 0 0 1.9811 0.6722 1.7096 H 0 0 0 0 0 0 3.2514 0.8644 0.4994 H 0 0 0 0 0 0 -0.2261 2.6834 1.2942 H 0 0 0 0 0 0 2.3411 3.4020 1.1980 H 0 0 0 0 0 0 -4.4105 -3.2331 -4.2976 H 0 0 0 0 0 0 -3.0845 -2.3272 -4.9455 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 M END > ZINC00012038 > 10_S_7_16_12_11 > 14_S_19_16_13_15 > 16_R_18_14_10_17 > -14.0681 > 8.80225e-05 > 1 > 10_S_7_16_12_11 > 14_S_19_16_13_15 > 16_R_18_14_10_17 > 10_S_7_16_12_11 > 14_S_19_16_13_15 > 16_R_18_14_10_17 > ZINC00012038-77 $$$$ ZINC00012206 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -3.0230 4.5493 -0.1043 C 0 0 0 0 0 0 -3.2265 5.6261 0.6003 N 0 0 0 0 0 0 -3.2612 5.1740 1.9156 C 0 0 0 0 0 0 -3.4697 5.8836 3.1492 C 0 0 0 0 0 0 -3.6566 7.0835 3.3393 O 0 0 0 0 0 0 -3.4436 5.0405 4.2599 N 0 0 0 0 0 0 -3.5973 5.5290 5.1253 H 0 0 0 0 0 0 -3.2377 3.6709 4.1931 C 0 0 0 0 0 0 -3.0336 3.0174 3.0683 N 0 0 0 0 0 0 -3.0547 3.8088 1.9504 C 0 0 0 0 0 0 -2.8646 3.4036 0.6410 N 0 0 0 0 0 0 -2.6323 2.0156 0.1253 C 0 0 2 0 0 0 -3.6326 1.6164 -0.0492 H 0 0 0 0 0 0 -1.7842 1.1406 1.0061 C 0 0 0 0 0 0 -2.2390 0.1684 1.8174 C 0 0 0 0 0 0 -1.4408 -0.6448 2.5312 F 0 0 0 0 0 0 -3.5438 -0.0806 2.0204 F 0 0 0 0 0 0 -0.3583 1.4206 0.6226 C 0 0 2 0 0 0 0.0477 2.1317 1.3437 H 0 0 0 0 0 0 -0.4881 2.0734 -0.7758 C 0 0 1 0 0 0 -0.0386 1.4336 -1.5373 H 0 0 0 0 0 0 -1.8970 2.1537 -1.0471 O 0 0 0 0 0 0 0.1543 3.4737 -0.8420 C 0 0 0 0 0 0 0.1419 3.9573 -2.1720 O 0 0 0 0 0 0 0.4497 0.2517 0.5940 O 0 0 0 0 0 0 -3.2442 2.9675 5.3268 N 0 0 0 0 0 0 -2.9514 4.5613 -1.1860 H 0 0 0 0 0 0 -0.3377 4.1810 -0.1753 H 0 0 0 0 0 0 1.1941 3.4102 -0.5181 H 0 0 0 0 0 0 0.5257 4.8213 -2.1893 H 0 0 0 0 0 0 0.5037 -0.1141 1.4658 H 0 0 0 0 0 0 -3.1256 1.9669 5.2574 H 0 0 0 0 0 0 -3.4021 3.3870 6.2293 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 29 1 0 0 0 24 30 1 0 0 0 25 31 1 0 0 0 26 32 1 0 0 0 26 33 1 0 0 0 M END > ZINC00012206 > 12_S_22_11_14_13 > 18_R_25_20_14_19 > 20_S_22_18_23_21 > 8.59124 > 0.000211452 > 1 > 12_S_22_11_14_13 > 18_R_25_20_14_19 > 20_S_22_18_23_21 > 12_S_22_11_14_13 > 18_R_25_20_14_19 > 20_S_22_18_23_21 > ZINC00012206-78 $$$$ ZINC00012209 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 5.7044 2.1107 -1.7294 C 0 0 0 0 0 0 5.2294 1.0014 -1.5404 C 0 0 0 0 0 0 4.6283 -0.3300 -1.3112 C 0 0 1 0 0 0 3.9012 -0.4978 -2.1059 H 0 0 0 0 0 0 5.5801 -1.5218 -1.2459 C 0 0 2 0 0 0 5.8666 -1.8531 -2.2449 H 0 0 0 0 0 0 4.7505 -2.5812 -0.4922 C 0 0 1 0 0 0 5.3808 -3.1570 0.1878 H 0 0 0 0 0 0 3.7689 -1.8477 0.2453 O 0 0 0 0 0 0 3.9009 -0.4722 0.0304 C 0 0 2 0 0 0 4.4383 -0.0353 0.8775 H 0 0 0 0 0 0 2.5078 0.1207 -0.0103 N 0 0 0 0 0 0 1.4272 -0.6032 -0.4903 C 0 0 0 0 0 0 0.1753 -0.0957 -0.5206 C 0 0 0 0 0 0 0.0137 1.2514 -0.0257 C 0 0 0 0 0 0 1.0399 1.9341 0.4275 N 0 0 0 0 0 0 2.3123 1.4328 0.4713 C 0 0 0 0 0 0 3.2412 2.1060 0.9072 O 0 0 0 0 0 0 -1.1814 1.8527 -0.0089 N 0 0 0 0 0 0 4.0096 -3.5380 -1.4479 C 0 0 0 0 0 0 3.5534 -4.6772 -0.7452 O 0 0 0 0 0 0 6.7728 -1.2492 -0.5200 O 0 0 0 0 0 0 6.1074 3.0894 -1.8621 H 0 0 0 0 0 0 1.5718 -1.6105 -0.8483 H 0 0 0 0 0 0 -0.6374 -0.6975 -0.8992 H 0 0 0 0 0 0 -2.0169 1.3838 -0.3176 H 0 0 0 0 0 0 -1.2174 2.7921 0.3582 H 0 0 0 0 0 0 3.1800 -3.0365 -1.9463 H 0 0 0 0 0 0 4.6866 -3.8885 -2.2280 H 0 0 0 0 0 0 3.0373 -5.2181 -1.3237 H 0 0 0 0 0 0 7.2557 -2.0528 -0.3928 H 0 0 0 0 0 0 1 2 3 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 20 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC00012209 > 3_S_10_5_2_4 > 5_R_22_7_3_6 > 7_S_9_5_20_8 > 10_S_9_12_3_11 > 13.7079 > 0.000109281 > 1 > 3_S_10_5_2_4 > 5_R_22_7_3_6 > 7_S_9_5_20_8 > 10_S_9_12_3_11 > 3_S_10_5_2_4 > 5_R_22_7_3_6 > 7_S_9_5_20_8 > 10_S_9_12_3_11 > ZINC00012209-79 $$$$ ZINC00012213 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.2726 0.3773 -1.5530 C 0 0 0 0 0 0 -3.4144 1.2037 -1.2825 C 0 0 0 0 0 0 -2.3790 2.2145 -0.9718 C 0 0 1 0 0 0 -1.5243 1.9956 -1.6129 H 0 0 0 0 0 0 -2.7767 3.6804 -1.1693 C 0 0 2 0 0 0 -2.6063 4.0036 -2.1972 H 0 0 0 0 0 0 -1.8603 4.4168 -0.1841 C 0 0 1 0 0 0 -2.2958 5.3681 0.1256 H 0 0 0 0 0 0 -1.8113 3.5140 0.9197 O 0 0 0 0 0 0 -1.9041 2.1820 0.4999 C 0 0 2 0 0 0 -2.5287 1.5992 1.1803 H 0 0 0 0 0 0 -0.5312 1.5908 0.6351 N 0 0 0 0 0 0 0.5694 2.1377 1.2562 C 0 0 0 0 0 0 1.6343 1.3868 1.2283 N 0 0 0 0 0 0 1.2106 0.2183 0.6034 C 0 0 0 0 0 0 -0.1219 0.3257 0.2566 C 0 0 0 0 0 0 -0.8835 -0.6341 -0.3538 N 0 0 0 0 0 0 -0.2321 -1.7454 -0.6236 C 0 0 0 0 0 0 1.1074 -1.9442 -0.3248 N 0 0 0 0 0 0 1.5936 -2.7981 -0.5368 H 0 0 0 0 0 0 1.9181 -0.9968 0.3000 C 0 0 0 0 0 0 3.0937 -1.2907 0.5088 O 0 0 0 0 0 0 -0.9085 -2.7282 -1.2200 N 0 0 0 0 0 0 -0.4451 4.6718 -0.7512 C 0 0 0 0 0 0 0.2785 5.5169 0.1220 O 0 0 0 0 0 0 -4.1338 3.9618 -0.8452 O 0 0 0 0 0 0 -5.0366 -0.3304 -1.7840 H 0 0 0 0 0 0 0.5632 3.1211 1.7121 H 0 0 0 0 0 0 -1.8828 -2.5574 -1.4237 H 0 0 0 0 0 0 -0.4959 -3.6171 -1.4525 H 0 0 0 0 0 0 0.1046 3.7481 -0.9301 H 0 0 0 0 0 0 -0.5194 5.1791 -1.7139 H 0 0 0 0 0 0 1.1701 5.5910 -0.1867 H 0 0 0 0 0 0 -4.2359 4.8945 -0.7238 H 0 0 0 0 0 0 1 2 3 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 29 1 0 0 0 23 30 1 0 0 0 24 25 1 0 0 0 24 31 1 0 0 0 24 32 1 0 0 0 25 33 1 0 0 0 26 34 1 0 0 0 M END > ZINC00012213 > 3_S_10_5_2_4 > 5_R_26_7_3_6 > 7_S_9_5_24_8 > 10_S_9_12_3_11 > 21.9521 > 0.000209231 > 1 > 3_S_10_5_2_4 > 5_R_26_7_3_6 > 7_S_9_5_24_8 > 10_S_9_12_3_11 > 3_S_10_5_2_4 > 5_R_26_7_3_6 > 7_S_9_5_24_8 > 10_S_9_12_3_11 > ZINC00012213-80 $$$$ ZINC00012222 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.2360 -0.4134 0.5995 C 0 0 0 0 0 0 3.3268 0.3275 0.9405 C 0 0 0 0 0 0 2.2303 1.2224 1.3759 C 0 0 1 0 0 0 1.7453 0.7122 2.2103 H 0 0 0 0 0 0 2.6695 2.6390 1.8216 C 0 0 2 0 0 0 1.9069 3.0049 2.5138 H 0 0 0 0 0 0 2.5611 3.4948 0.5547 C 0 0 0 0 0 0 1.2474 3.0084 -0.0620 C 0 0 2 0 0 0 0.4442 3.4880 0.5025 H 0 0 0 0 0 0 1.2274 1.4896 0.2229 C 0 0 2 0 0 0 1.5023 0.9393 -0.6801 H 0 0 0 0 0 0 -0.0840 1.1033 0.5723 O 0 0 0 0 0 0 1.0874 3.3751 -1.5473 C 0 0 0 0 0 0 -0.1919 2.9732 -1.9991 O 0 0 0 0 0 0 3.9472 2.7275 2.5302 N 0 0 0 0 0 0 5.2154 2.8913 2.0049 C 0 0 0 0 0 0 6.1928 2.9090 2.8723 N 0 0 0 0 0 0 5.5456 2.7203 4.0856 C 0 0 0 0 0 0 4.1434 2.5981 3.8951 C 0 0 0 0 0 0 3.2107 2.3984 4.8697 N 0 0 0 0 0 0 3.7753 2.3260 6.0786 C 0 0 0 0 0 0 5.0700 2.4263 6.4021 N 0 0 0 0 0 0 5.9816 2.6234 5.4280 C 0 0 0 0 0 0 7.2659 2.7165 5.7814 N 0 0 0 0 0 0 5.0256 -1.0740 0.3183 H 0 0 0 0 0 0 3.3838 3.2962 -0.1316 H 0 0 0 0 0 0 2.5463 4.5632 0.7732 H 0 0 0 0 0 0 -0.6527 1.4096 -0.1248 H 0 0 0 0 0 0 1.1881 4.4532 -1.6808 H 0 0 0 0 0 0 1.8591 2.8985 -2.1539 H 0 0 0 0 0 0 -0.3119 3.2672 -2.8915 H 0 0 0 0 0 0 5.4042 2.9890 0.9461 H 0 0 0 0 0 0 3.0958 2.1654 6.9047 H 0 0 0 0 0 0 7.5203 2.6369 6.7521 H 0 0 0 0 0 0 7.9529 2.8613 5.0565 H 0 0 0 0 0 0 1 2 3 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 15 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC00012222 > 3_S_10_5_2_4 > 5_S_15_3_7_6 > 8_S_10_13_7_9 > 10_R_12_8_3_11 > 25.3952 > 8.57293e-05 > 1 > 3_S_10_5_2_4 > 5_S_15_3_7_6 > 8_S_10_13_7_9 > 10_R_12_8_3_11 > 3_S_10_5_2_4 > 5_S_15_3_7_6 > 8_S_10_13_7_9 > 10_R_12_8_3_11 > ZINC00012222-81 $$$$ ZINC00012296 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.7190 3.2627 1.2923 C 0 0 0 0 0 0 1.5096 1.9240 0.6073 C 0 0 0 0 0 0 2.5382 1.1326 0.2087 C 0 0 0 0 0 0 2.3611 -0.0927 -0.4214 N 0 0 0 0 0 0 1.0571 -0.5490 -0.6814 C 0 0 0 0 0 0 0.8314 -1.6197 -1.2376 O 0 0 0 0 0 0 0.0095 0.2592 -0.2717 N 0 0 0 0 0 0 -0.9251 -0.0662 -0.4550 H 0 0 0 0 0 0 0.1335 1.4856 0.3685 C 0 0 0 0 0 0 -0.8790 2.1060 0.6857 O 0 0 0 0 0 0 3.5173 -0.9590 -0.8725 C 0 0 2 0 0 0 3.2796 -1.2721 -1.8927 H 0 0 0 0 0 0 3.7251 -2.1222 0.1052 C 0 0 0 0 0 0 4.8177 -1.5725 0.9976 C 0 0 2 0 0 0 4.3664 -0.8654 1.6963 H 0 0 0 0 0 0 5.6700 -0.7968 -0.0120 C 0 0 1 0 0 0 6.2702 -1.4861 -0.6090 H 0 0 0 0 0 0 4.6899 -0.1947 -0.8558 O 0 0 0 0 0 0 6.5490 0.2912 0.6253 C 0 0 0 0 0 0 7.5276 0.7217 -0.3008 O 0 0 0 0 0 0 5.5372 -2.5982 1.7460 N 0 0 0 0 0 0 5.5583 -2.5187 3.0889 C 0 0 0 0 0 0 5.5747 -2.3958 4.2386 N 0 0 0 0 0 0 6.2259 -3.5527 1.0909 C 0 0 0 0 0 0 6.8005 -4.3520 0.4840 N 0 0 0 0 0 0 1.2495 3.2581 2.2766 H 0 0 0 0 0 0 2.7751 3.4987 1.4186 H 0 0 0 0 0 0 1.2611 4.0589 0.7042 H 0 0 0 0 0 0 3.5398 1.4883 0.3943 H 0 0 0 0 0 0 2.8129 -2.3933 0.6369 H 0 0 0 0 0 0 4.0678 -2.9860 -0.4654 H 0 0 0 0 0 0 5.9469 1.1332 0.9679 H 0 0 0 0 0 0 7.0663 -0.1132 1.4966 H 0 0 0 0 0 0 8.0256 1.4301 0.0785 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 3 0 0 0 24 25 3 0 0 0 M END > ZINC00012296 > 11_S_18_4_13_12 > 14_R_21_16_13_15 > 16_R_18_19_14_17 > -18.1651 > 6.87556e-05 > 1 > 11_S_18_4_13_12 > 14_R_21_16_13_15 > 16_R_18_19_14_17 > 11_S_18_4_13_12 > 14_R_21_16_13_15 > 16_R_18_19_14_17 > ZINC00012296-82 $$$$ ZINC00012861 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.6601 2.9982 0.0959 C 0 0 0 0 0 0 3.1862 2.7575 0.0935 C 0 0 0 0 0 0 2.6208 1.5855 0.1709 N 0 0 0 0 0 0 1.2546 1.8352 0.1307 C 0 0 0 0 0 0 0.1348 0.9363 0.1773 C 0 0 0 0 0 0 0.1210 -0.2894 0.2660 O 0 0 0 0 0 0 -1.0876 1.6032 0.1104 N 0 0 0 0 0 0 -1.8765 0.9800 0.1374 H 0 0 0 0 0 0 -1.2187 2.9799 0.0128 C 0 0 0 0 0 0 -0.1978 3.8092 -0.0232 N 0 0 0 0 0 0 1.0264 3.1911 0.0335 C 0 0 0 0 0 0 2.2721 3.7928 0.0096 N 0 0 0 0 0 0 2.5030 5.2144 -0.0788 C 0 0 1 0 0 0 3.5839 5.3612 -0.0763 H 0 0 0 0 0 0 1.9027 6.0843 -1.1895 C 0 0 0 0 0 0 1.8623 7.2494 -0.1861 C 0 0 2 0 0 0 2.8273 7.7614 -0.1914 H 0 0 0 0 0 0 1.8660 6.1846 0.9257 C 0 0 2 0 0 0 0.8487 5.8979 1.1969 H 0 0 0 0 0 0 2.6044 6.4563 2.0955 O 0 0 0 0 0 0 0.7202 8.2531 -0.2563 C 0 0 0 0 0 0 0.8304 8.9978 -1.4526 O 0 0 0 0 0 0 -2.4445 3.5022 -0.0487 N 0 0 0 0 0 0 4.9636 3.4909 -0.8278 H 0 0 0 0 0 0 4.9410 3.6201 0.9457 H 0 0 0 0 0 0 5.1942 2.0507 0.1713 H 0 0 0 0 0 0 2.5554 6.2527 -2.0464 H 0 0 0 0 0 0 0.9086 5.7688 -1.5079 H 0 0 0 0 0 0 2.5348 5.6900 2.6461 H 0 0 0 0 0 0 -0.2470 7.7496 -0.2283 H 0 0 0 0 0 0 0.7568 8.9304 0.5981 H 0 0 0 0 0 0 0.1641 9.6683 -1.4601 H 0 0 0 0 0 0 -2.5189 4.5049 -0.1418 H 0 0 0 0 0 0 -3.2810 2.9405 -0.0335 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 11 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC00012861 > 13_S_12_18_15_14 > 16_S_18_21_15_17 > 18_S_20_13_16_19 > -24.6595 > 4.48494e-05 > 1 > 13_S_12_18_15_14 > 16_S_18_21_15_17 > 18_S_20_13_16_19 > 13_S_12_18_15_14 > 16_S_18_21_15_17 > 18_S_20_13_16_19 > ZINC00012861-83 $$$$ ZINC00012862 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 5.7941 2.7662 -1.0237 C 0 0 0 0 0 0 6.8852 2.8413 0.0565 C 0 0 2 0 0 0 7.4329 1.8961 0.0768 H 0 0 0 0 0 0 5.7495 2.7855 1.0941 C 0 0 1 0 0 0 5.4039 3.7879 1.3531 H 0 0 0 0 0 0 4.8742 2.1234 0.0213 C 0 0 1 0 0 0 5.0463 1.0453 0.0251 H 0 0 0 0 0 0 3.4480 2.3082 0.0143 N 0 0 0 0 0 0 2.7756 3.5147 -0.0063 C 0 0 0 0 0 0 1.4250 3.2124 0.0036 C 0 0 0 0 0 0 0.4709 4.2845 -0.0147 C 0 0 0 0 0 0 -0.7558 4.2320 -0.0067 O 0 0 0 0 0 0 1.0764 5.5397 -0.0438 N 0 0 0 0 0 0 0.4123 6.2958 -0.0617 H 0 0 0 0 0 0 2.4474 5.7453 -0.0510 C 0 0 0 0 0 0 3.3301 4.7695 -0.0275 N 0 0 0 0 0 0 2.9063 6.9970 -0.0836 N 0 0 0 0 0 0 1.2302 1.8341 0.0366 N 0 0 0 0 0 0 2.4443 1.3734 0.0392 C 0 0 0 0 0 0 2.7928 -0.6164 0.0958 Br 0 0 0 0 0 0 5.9773 2.0464 2.2725 O 0 0 0 0 0 0 7.8483 4.0202 0.0636 C 0 0 0 0 0 0 8.6523 3.9675 -1.0975 O 0 0 0 0 0 0 6.0464 2.1280 -1.8711 H 0 0 0 0 0 0 5.4649 3.7514 -1.3562 H 0 0 0 0 0 0 2.3015 7.8030 -0.1085 H 0 0 0 0 0 0 3.9077 7.1276 -0.1103 H 0 0 0 0 0 0 5.1694 2.0446 2.7644 H 0 0 0 0 0 0 7.3097 4.9682 0.0907 H 0 0 0 0 0 0 8.4851 3.9847 0.9487 H 0 0 0 0 0 0 9.3143 4.6405 -1.0449 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 M END > ZINC00012862 > 2_S_4_22_1_3 > 4_S_21_6_2_5 > 6_S_8_4_1_7 > -31.4901 > 7.35075e-05 > 1 > 2_S_4_22_1_3 > 4_S_21_6_2_5 > 6_S_8_4_1_7 > 2_S_4_22_1_3 > 4_S_21_6_2_5 > 6_S_8_4_1_7 > ZINC00012862-84 $$$$ ZINC00012868 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -4.3056 3.1775 4.0436 C 0 0 0 0 0 0 -3.0535 2.7886 3.7162 C 0 0 0 0 0 0 -2.0890 3.6892 3.2900 N 0 0 0 0 0 0 -2.4109 5.0575 3.1738 C 0 0 0 0 0 0 -1.5856 5.8767 2.7789 O 0 0 0 0 0 0 -3.6818 5.4352 3.5099 N 0 0 0 0 0 0 -4.5964 4.5874 3.9223 C 0 0 0 0 0 0 -5.8032 5.0815 4.2217 N 0 0 0 0 0 0 -0.6898 3.2581 2.9225 C 0 0 2 0 0 0 -0.0155 4.0290 3.3054 H 0 0 0 0 0 0 -0.5826 3.0333 1.4116 C 0 0 0 0 0 0 -0.6881 1.5233 1.3001 C 0 0 2 0 0 0 -1.7397 1.2395 1.3676 H 0 0 0 0 0 0 0.0264 1.0844 2.5796 C 0 0 1 0 0 0 1.1055 1.1851 2.4444 H 0 0 0 0 0 0 -0.4180 2.0338 3.5445 O 0 0 0 0 0 0 -0.3452 -0.3305 3.0536 C 0 0 0 0 0 0 0.6733 -0.8300 3.8952 O 0 0 0 0 0 0 -0.0787 0.9623 0.0049 C 0 0 0 0 0 0 -0.8603 1.3805 -1.0945 O 0 0 0 0 0 0 -5.0245 2.4432 4.3754 H 0 0 0 0 0 0 -2.8166 1.7392 3.7964 H 0 0 0 0 0 0 -6.5526 4.4934 4.5468 H 0 0 0 0 0 0 -5.9329 6.0763 4.1113 H 0 0 0 0 0 0 0.3938 3.3878 1.0805 H 0 0 0 0 0 0 -1.3523 3.5701 0.8555 H 0 0 0 0 0 0 -1.3052 -0.3280 3.5713 H 0 0 0 0 0 0 -0.4385 -1.0115 2.2073 H 0 0 0 0 0 0 0.3541 -1.5970 4.3463 H 0 0 0 0 0 0 -0.0567 -0.1278 0.0256 H 0 0 0 0 0 0 0.9504 1.3026 -0.1221 H 0 0 0 0 0 0 -0.4413 1.1102 -1.8989 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00012868 > 9_S_16_3_11_10 > 12_S_14_19_11_13 > 14_R_16_17_12_15 > -12.9348 > 6.03822e-05 > 1 > 9_S_16_3_11_10 > 12_S_14_19_11_13 > 14_R_16_17_12_15 > 9_S_16_3_11_10 > 12_S_14_19_11_13 > 14_R_16_17_12_15 > ZINC00012868-85 $$$$ ZINC00013240 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.7065 4.5976 5.8799 C 0 0 0 0 0 0 -0.6404 3.8042 5.1467 C 0 0 0 0 0 0 -0.8916 2.8569 4.2148 C 0 0 0 0 0 0 0.1219 2.1549 3.5754 N 0 0 0 0 0 0 1.4665 2.4474 3.8816 C 0 0 0 0 0 0 2.3894 1.8726 3.3106 O 0 0 0 0 0 0 1.7085 3.4041 4.8286 N 0 0 0 0 0 0 0.7539 4.0614 5.4457 C 0 0 0 0 0 0 1.1268 4.9733 6.3512 N 0 0 0 0 0 0 -0.2206 1.1398 2.5599 C 0 0 1 0 0 0 0.6458 0.5157 2.3329 H 0 0 0 0 0 0 -1.3272 0.1782 3.0151 C 0 0 0 0 0 0 -2.4712 0.6326 2.3146 O 0 0 0 0 0 0 -2.0447 0.9644 0.9989 C 0 0 2 0 0 0 -1.8007 0.0529 0.4489 H 0 0 0 0 0 0 -0.7655 1.7739 1.2712 C 0 0 2 0 0 0 -1.0493 2.8081 1.4712 H 0 0 0 0 0 0 0.2670 1.7611 0.1284 C 0 0 0 0 0 0 -0.1842 2.5372 -0.9650 O 0 0 0 0 0 0 -3.1523 1.7534 0.2816 C 0 0 0 0 0 0 -4.1405 0.8642 -0.2031 O 0 0 0 0 0 0 -1.5883 5.6634 5.6832 H 0 0 0 0 0 0 -2.7056 4.3032 5.5582 H 0 0 0 0 0 0 -1.6339 4.4275 6.9543 H 0 0 0 0 0 0 -1.9216 2.6490 3.9643 H 0 0 0 0 0 0 2.1150 5.1028 6.5097 H 0 0 0 0 0 0 0.4427 5.5109 6.8587 H 0 0 0 0 0 0 -1.1021 -0.8423 2.6998 H 0 0 0 0 0 0 -1.4877 0.1591 4.0936 H 0 0 0 0 0 0 0.4756 0.7414 -0.1990 H 0 0 0 0 0 0 1.2105 2.1815 0.4820 H 0 0 0 0 0 0 0.4963 2.5574 -1.6234 H 0 0 0 0 0 0 -3.5962 2.4941 0.9475 H 0 0 0 0 0 0 -2.7443 2.2926 -0.5734 H 0 0 0 0 0 0 -4.8199 1.3675 -0.6236 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00013240 > 10_R_4_12_16_11 > 14_R_13_20_16_15 > 16_S_14_18_10_17 > -5.96072 > 0.000126655 > 1 > 10_R_4_12_16_11 > 14_R_13_20_16_15 > 16_S_14_18_10_17 > 10_R_4_12_16_11 > 14_R_13_20_16_15 > 16_S_14_18_10_17 > ZINC00013240-86 $$$$ ZINC00013840 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 7.2750 6.7572 2.4081 C 0 0 0 0 0 0 6.4153 6.7803 1.2825 O 0 0 0 0 0 0 6.6019 7.9361 0.4770 C 0 0 0 0 0 0 5.6399 7.8608 -0.6687 C 0 0 0 0 0 0 5.3737 8.6892 -1.7230 C 0 0 0 0 0 0 4.3355 8.0684 -2.4726 C 0 0 0 0 0 0 4.0378 6.8977 -1.8292 C 0 0 0 0 0 0 4.8312 6.7656 -0.7270 O 0 0 0 0 0 0 3.0473 5.7959 -2.0890 C 0 0 2 0 0 0 2.0702 5.6712 -0.9343 C 0 0 0 0 0 0 1.0590 6.3618 -0.7798 O 0 0 0 0 0 0 2.5320 4.5412 -0.0192 C 0 0 2 0 0 0 3.0502 4.9602 0.8439 H 0 0 0 0 0 0 3.4838 3.8469 -0.8160 O 0 0 0 0 0 0 3.7059 4.4167 -2.0098 C 0 0 0 0 0 0 4.3516 3.9246 -2.9357 O 0 0 0 0 0 0 1.3942 3.5922 0.4308 C 0 0 1 0 0 0 0.6271 3.5116 -0.3425 H 0 0 0 0 0 0 1.8722 2.1806 0.8196 C 0 0 0 0 0 0 0.7934 1.4829 1.4307 O 0 0 0 0 0 0 0.7924 4.0516 1.6212 O 0 0 0 0 0 0 2.4020 5.9538 -3.3446 O 0 0 0 0 0 0 7.0925 5.8533 2.9894 H 0 0 0 0 0 0 8.3230 6.7559 2.1053 H 0 0 0 0 0 0 7.0986 7.6154 3.0580 H 0 0 0 0 0 0 7.6255 7.9792 0.1023 H 0 0 0 0 0 0 6.4177 8.8406 1.0584 H 0 0 0 0 0 0 5.8617 9.6315 -1.9257 H 0 0 0 0 0 0 3.8531 8.4335 -3.3682 H 0 0 0 0 0 0 2.7116 2.2330 1.5160 H 0 0 0 0 0 0 2.2148 1.6324 -0.0599 H 0 0 0 0 0 0 1.0752 0.6012 1.6333 H 0 0 0 0 0 0 0.3586 3.2715 1.9610 H 0 0 0 0 0 0 3.0715 5.8103 -3.9969 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00013840 > 9_S_22_15_10_7 > 12_R_14_10_17_13 > 17_R_21_12_19_18 > 50.1347 > 8.21497e-05 > 1 > 9_S_22_15_10_7 > 12_R_14_10_17_13 > 17_R_21_12_19_18 > 9_S_22_15_10_7 > 12_R_14_10_17_13 > 17_R_21_12_19_18 > ZINC00013840-87 $$$$ ZINC00014295 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.9135 -0.6266 0.3398 C 0 0 0 0 0 0 -0.6208 -1.1438 0.6292 O 0 0 0 0 0 0 0.4671 -0.3399 0.3591 C 0 0 0 0 0 0 1.7835 -0.7679 0.6301 C 0 0 0 0 0 0 2.8018 0.1607 0.2982 C 0 0 0 0 0 0 2.6190 1.3932 -0.2411 N 0 0 0 0 0 0 1.3323 1.6746 -0.4418 C 0 0 0 0 0 0 0.2829 0.8885 -0.1805 N 0 0 0 0 0 0 1.0644 2.9973 -1.0246 C 0 0 0 0 0 0 -0.1503 3.4895 -1.3251 C 0 0 0 0 0 0 3.9951 -0.4636 0.6221 N 0 0 0 0 0 0 3.6207 -1.6459 1.1561 C 0 0 0 0 0 0 2.3179 -1.9277 1.1698 N 0 0 0 0 0 0 5.3740 0.1052 0.5101 C 0 0 2 0 0 0 5.4112 0.8641 1.2937 H 0 0 0 0 0 0 5.6714 0.6422 -0.9039 C 0 0 2 0 0 0 4.8369 0.4539 -1.5809 H 0 0 0 0 0 0 6.9123 -0.1515 -1.3184 C 0 0 2 0 0 0 6.9400 -0.3412 -2.3927 H 0 0 0 0 0 0 6.8269 -1.4347 -0.4887 C 0 0 1 0 0 0 7.8156 -1.8644 -0.3174 H 0 0 0 0 0 0 6.2870 -0.9311 0.7362 O 0 0 0 0 0 0 5.9199 -2.5064 -1.1341 C 0 0 0 0 0 0 5.9324 -3.6801 -0.3462 O 0 0 0 0 0 0 8.0960 0.5479 -0.9428 O 0 0 0 0 0 0 6.0435 2.0004 -0.9145 O 0 0 0 0 0 0 -2.6681 -1.3652 0.6086 H 0 0 0 0 0 0 -2.1161 0.2797 0.9122 H 0 0 0 0 0 0 -2.0253 -0.4081 -0.7232 H 0 0 0 0 0 0 1.9314 3.6125 -1.2203 H 0 0 0 0 0 0 -1.0467 2.9132 -1.1474 H 0 0 0 0 0 0 -0.2607 4.4744 -1.7518 H 0 0 0 0 0 0 4.3495 -2.3487 1.5395 H 0 0 0 0 0 0 4.8982 -2.1594 -1.2837 H 0 0 0 0 0 0 6.3072 -2.7620 -2.1215 H 0 0 0 0 0 0 5.4113 -4.3481 -0.7684 H 0 0 0 0 0 0 8.2022 0.4211 -0.0070 H 0 0 0 0 0 0 6.9955 1.9702 -0.9962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 M END > ZINC00014295 > 14_S_22_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > -19.3202 > 0.000111067 > 1 > 14_S_22_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 14_S_22_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > ZINC00014295-88 $$$$ ZINC00014312 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.5748 -2.8744 -3.6505 C 0 0 0 0 0 0 2.2611 -3.5756 -4.7043 N 0 0 0 0 0 0 0.9214 -3.9101 -4.5062 C 0 0 0 0 0 0 0.0107 -4.6817 -5.3082 C 0 0 0 0 0 0 0.2010 -5.2352 -6.3894 O 0 0 0 0 0 0 -1.2561 -4.7837 -4.7307 N 0 0 0 0 0 0 -1.9024 -5.3199 -5.2830 H 0 0 0 0 0 0 -1.6059 -4.2091 -3.5166 C 0 0 0 0 0 0 -0.7782 -3.5050 -2.7780 N 0 0 0 0 0 0 0.4729 -3.3774 -3.3148 C 0 0 0 0 0 0 1.5342 -2.6846 -2.7745 N 0 0 0 0 0 0 1.5211 -1.9976 -1.4935 C 0 0 1 0 0 0 1.6748 -2.6523 -0.6377 H 0 0 0 0 0 0 2.0774 -0.5917 -1.5427 C 0 0 0 0 0 0 0.5842 -0.8110 -1.4091 C 0 0 2 0 0 0 -0.0088 -0.6003 -2.2981 H 0 0 0 0 0 0 -0.1179 -0.4455 -0.1142 C 0 0 1 0 0 0 0.4867 -0.7673 0.7357 H 0 0 0 0 0 0 -0.4241 1.0544 -0.0036 C 0 0 0 0 0 0 -1.2510 1.2567 1.1333 O 0 0 0 0 0 0 -1.3747 -1.0702 -0.0356 O 0 0 0 0 0 0 -2.8476 -4.3666 -3.0579 N 0 0 0 0 0 0 3.5669 -2.4765 -3.4890 H 0 0 0 0 0 0 2.4337 -0.2009 -2.4939 H 0 0 0 0 0 0 2.6178 -0.2402 -0.6659 H 0 0 0 0 0 0 0.4979 1.6301 0.0924 H 0 0 0 0 0 0 -0.9414 1.4119 -0.8961 H 0 0 0 0 0 0 -1.4399 2.1813 1.2096 H 0 0 0 0 0 0 -1.8389 -0.5409 0.6076 H 0 0 0 0 0 0 -3.0593 -3.9137 -2.1779 H 0 0 0 0 0 0 -3.5584 -4.8932 -3.5381 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC00014312 > 12_S_11_15_14_13 > 15_S_17_12_14_16 > 17_S_21_19_15_18 > -7.864 > 0.000129526 > 1 > 12_S_11_15_14_13 > 15_S_17_12_14_16 > 17_S_21_19_15_18 > 12_S_11_15_14_13 > 15_S_17_12_14_16 > 17_S_21_19_15_18 > ZINC00014312-89 $$$$ ZINC00014435 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -4.1983 -0.3636 -0.3741 C 0 0 0 0 0 0 -2.8680 -0.4847 -0.3827 N 0 0 0 0 0 0 -2.4955 0.8052 -0.0250 C 0 0 0 0 0 0 -1.2534 1.4352 0.1649 C 0 0 0 0 0 0 -1.2177 2.7401 0.5096 N 0 0 0 0 0 0 -2.3358 3.4617 0.6825 N 0 0 0 0 0 0 -3.5655 2.9571 0.5301 N 0 0 0 0 0 0 -3.6134 1.6440 0.1819 C 0 0 0 0 0 0 -4.7184 0.8369 -0.0455 N 0 0 0 0 0 0 -6.0949 1.2085 0.0177 C 0 0 2 0 0 0 -6.2679 1.9593 -0.7568 H 0 0 0 0 0 0 -6.7308 1.5802 1.3573 C 0 0 2 0 0 0 -6.1373 1.1480 2.1642 H 0 0 0 0 0 0 -7.8211 0.5926 0.9485 C 0 0 1 0 0 0 -8.6879 1.1285 0.5556 H 0 0 0 0 0 0 -6.9946 0.0862 -0.1338 O 0 0 0 0 0 0 -8.2123 -0.5267 1.9053 C 0 0 0 0 0 0 -9.3658 -1.1800 1.4171 O 0 0 0 0 0 0 -7.0907 3.0301 1.6558 C 0 0 0 0 0 0 -7.7275 3.0943 2.9172 O 0 0 0 0 0 0 -0.0904 0.7944 0.0124 N 0 0 0 0 0 0 -4.8402 -1.2003 -0.6198 H 0 0 0 0 0 0 -7.3976 -1.2400 2.0356 H 0 0 0 0 0 0 -8.4431 -0.1166 2.8898 H 0 0 0 0 0 0 -9.5682 -1.9056 1.9869 H 0 0 0 0 0 0 -6.1938 3.6515 1.6737 H 0 0 0 0 0 0 -7.7503 3.4391 0.8891 H 0 0 0 0 0 0 -7.9036 4.0009 3.1262 H 0 0 0 0 0 0 -0.0897 -0.1574 -0.3249 H 0 0 0 0 0 0 0.7819 1.2960 0.0582 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 24 1 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC00014435 > 10_S_16_9_12_11 > 12_S_10_14_19_13 > 14_R_16_17_12_15 > -12.997 > 8.78009e-05 > 1 > 10_S_16_9_12_11 > 12_S_10_14_19_13 > 14_R_16_17_12_15 > 10_S_16_9_12_11 > 12_S_10_14_19_13 > 14_R_16_17_12_15 > ZINC00014435-90 $$$$ ZINC00014578 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.5901 5.2808 -0.2098 C 0 0 0 0 0 0 -0.8186 5.2175 -0.1194 N 0 0 0 0 0 0 -1.3614 6.0624 -0.1633 H 0 0 0 0 0 0 -1.5178 4.0736 0.0255 C 0 0 0 0 0 0 -2.7445 4.0565 0.0921 O 0 0 0 0 0 0 -0.6465 2.8692 0.0894 C 0 0 0 0 0 0 0.7067 3.0600 -0.0060 C 0 0 0 0 0 0 1.3919 4.2480 -0.1654 N 0 0 0 0 0 0 1.2912 1.8004 0.0890 N 0 0 0 0 0 0 0.2511 0.9503 0.2135 C 0 0 0 0 0 0 -0.9521 1.5198 0.2210 N 0 0 0 0 0 0 2.7116 1.4861 0.0033 C 0 0 2 0 0 0 3.2781 2.3107 0.4385 H 0 0 0 0 0 0 3.1687 1.2659 -1.4444 C 0 0 0 0 0 0 4.4349 0.4053 -1.3904 C 0 0 2 0 0 0 4.6822 -0.0062 -2.3703 H 0 0 0 0 0 0 4.1778 -0.7165 -0.3608 C 0 0 1 0 0 0 5.1197 -1.0502 0.0777 H 0 0 0 0 0 0 3.1433 -0.0042 0.9513 S 0 0 0 0 0 0 3.4601 -1.9433 -0.9596 C 0 0 0 0 0 0 4.2556 -2.5876 -1.9363 O 0 0 0 0 0 0 5.5156 1.2218 -0.9687 O 0 0 0 0 0 0 0.9650 6.2990 -0.3255 H 0 0 0 0 0 0 0.3753 -0.1200 0.2913 H 0 0 0 0 0 0 2.3972 0.7284 -1.9971 H 0 0 0 0 0 0 3.3241 2.2120 -1.9637 H 0 0 0 0 0 0 3.2418 -2.6596 -0.1661 H 0 0 0 0 0 0 2.5038 -1.6595 -1.4006 H 0 0 0 0 0 0 3.8491 -3.4099 -2.1700 H 0 0 0 0 0 0 5.8313 1.7218 -1.7065 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 M END > ZINC00014578 > 12_S_19_9_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 35.4999 > 0.000106525 > 1 > 12_S_19_9_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 12_S_19_9_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > ZINC00014578-91 $$$$ ZINC00014578 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.4241 5.4230 -0.1256 C 0 0 0 0 0 0 -0.8789 5.3919 -0.0232 N 0 0 0 0 0 0 2.2587 4.3924 -0.1915 H 0 0 0 0 0 0 -1.5477 4.1561 0.1115 C 0 0 0 0 0 0 -2.7699 4.0616 0.2102 O 0 0 0 0 0 0 -0.6913 2.9209 0.1278 C 0 0 0 0 0 0 0.6567 3.0646 0.0154 C 0 0 0 0 0 0 1.2552 4.3045 -0.1164 N 0 0 0 0 0 0 1.2391 1.8058 0.0501 N 0 0 0 0 0 0 0.1817 0.9752 0.1725 C 0 0 0 0 0 0 -1.0124 1.5692 0.2256 N 0 0 0 0 0 0 2.6490 1.4740 -0.0828 C 0 0 2 0 0 0 3.2390 2.2991 0.3181 H 0 0 0 0 0 0 3.0572 1.2202 -1.5369 C 0 0 0 0 0 0 4.3665 0.4284 -1.4892 C 0 0 2 0 0 0 4.6104 0.0076 -2.4663 H 0 0 0 0 0 0 4.1994 -0.6722 -0.4159 C 0 0 1 0 0 0 5.1599 -0.9084 0.0445 H 0 0 0 0 0 0 3.1009 -0.0053 0.8686 S 0 0 0 0 0 0 3.6049 -1.9781 -0.9770 C 0 0 0 0 0 0 4.5102 -2.5937 -1.8726 O 0 0 0 0 0 0 5.3987 1.3287 -1.1238 O 0 0 0 0 0 0 0.9547 6.3715 -0.2282 H 0 0 0 0 0 0 0.2858 -0.0994 0.2136 H 0 0 0 0 0 0 2.2949 0.6242 -2.0403 H 0 0 0 0 0 0 3.1558 2.1489 -2.1004 H 0 0 0 0 0 0 3.4011 -2.6721 -0.1600 H 0 0 0 0 0 0 2.6560 -1.7923 -1.4820 H 0 0 0 0 0 0 4.1665 -3.4394 -2.1256 H 0 0 0 0 0 0 6.2215 0.8588 -1.1300 H 0 0 0 0 0 0 1 23 1 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 2 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 M END > ZINC00014578 > 12_S_19_9_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 46.0964 > 9.07409e-05 > 1 > 12_S_19_9_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 12_S_19_9_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > ZINC00014578-92 $$$$ ZINC00014578 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.5301 5.2642 -0.4150 C 0 0 0 0 0 0 -0.8006 5.2488 -0.3011 N 0 0 0 0 0 0 -3.0131 3.1266 0.2623 H 0 0 0 0 0 0 -1.4275 4.0852 -0.0442 C 0 0 0 0 0 0 -2.7804 4.0256 0.0747 O 0 0 0 0 0 0 -0.6639 2.9145 0.0963 C 0 0 0 0 0 0 0.7377 3.0808 -0.0476 C 0 0 0 0 0 0 1.3891 4.2455 -0.3135 N 0 0 0 0 0 0 1.2675 1.8070 0.1275 N 0 0 0 0 0 0 0.1877 1.0217 0.3472 C 0 0 0 0 0 0 -1.0152 1.6004 0.3437 N 0 0 0 0 0 0 2.6744 1.4365 0.0534 C 0 0 2 0 0 0 3.2599 2.2157 0.5457 H 0 0 0 0 0 0 3.1719 1.2741 -1.3888 C 0 0 0 0 0 0 4.4401 0.4142 -1.3276 C 0 0 2 0 0 0 4.7278 0.0516 -2.3158 H 0 0 0 0 0 0 4.1495 -0.7556 -0.3613 C 0 0 1 0 0 0 5.0727 -1.0885 0.1161 H 0 0 0 0 0 0 3.0254 -0.1220 0.9205 S 0 0 0 0 0 0 3.4960 -1.9701 -1.0515 C 0 0 0 0 0 0 4.3608 -2.5556 -2.0058 O 0 0 0 0 0 0 5.4997 1.2111 -0.8237 O 0 0 0 0 0 0 0.9694 6.2297 -0.6217 H 0 0 0 0 0 0 0.2829 -0.0422 0.5155 H 0 0 0 0 0 0 2.4202 0.7569 -1.9863 H 0 0 0 0 0 0 3.3460 2.2393 -1.8666 H 0 0 0 0 0 0 3.2493 -2.7243 -0.3027 H 0 0 0 0 0 0 2.5612 -1.6867 -1.5364 H 0 0 0 0 0 0 3.9966 -3.3825 -2.2880 H 0 0 0 0 0 0 5.8130 1.7819 -1.5097 H 0 0 0 0 0 0 1 23 1 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 2 4 2 0 0 0 3 5 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 M END > ZINC00014578 > 12_S_19_9_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > -14.7183 > 0.000131291 > 1 > 12_S_19_9_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 12_S_19_9_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > ZINC00014578-93 $$$$ ZINC00014754 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 1.9784 4.2050 -0.4442 C 0 0 0 0 0 0 2.3571 5.4451 -0.7643 N 0 0 0 0 0 0 2.8872 5.2260 -2.0299 C 0 0 0 0 0 0 3.4883 6.0645 -2.9843 C 0 0 0 0 0 0 3.9306 5.5371 -4.1447 N 0 0 0 0 0 0 3.8103 4.2300 -4.4220 N 0 0 0 0 0 0 3.2483 3.3509 -3.5844 N 0 0 0 0 0 0 2.7991 3.8681 -2.4105 C 0 0 0 0 0 0 2.1716 3.2285 -1.3564 N 0 0 0 0 0 0 1.8632 1.7725 -1.2594 C 0 0 2 0 0 0 2.8155 1.2694 -1.4435 H 0 0 0 0 0 0 0.7457 1.4012 -2.2368 C 0 0 0 0 0 0 -0.4833 1.6625 -1.3955 C 0 0 0 0 0 0 -0.0195 1.1583 -0.0307 C 0 0 1 0 0 0 -0.0815 0.0682 -0.0179 H 0 0 0 0 0 0 1.3564 1.5448 0.0240 O 0 0 0 0 0 0 -0.8038 1.7630 1.1449 C 0 0 0 0 0 0 -0.6008 0.9868 2.3076 O 0 0 0 0 0 0 3.6520 7.3766 -2.7887 N 0 0 0 0 0 0 1.5285 3.9920 0.5162 H 0 0 0 0 0 0 0.7855 1.9710 -3.1658 H 0 0 0 0 0 0 0.8302 0.3396 -2.4752 H 0 0 0 0 0 0 -1.3685 1.1408 -1.7601 H 0 0 0 0 0 0 -0.7014 2.7307 -1.3643 H 0 0 0 0 0 0 -0.5141 2.7994 1.3197 H 0 0 0 0 0 0 -1.8718 1.7576 0.9226 H 0 0 0 0 0 0 -1.0382 1.3985 3.0371 H 0 0 0 0 0 0 3.4595 7.7568 -1.8734 H 0 0 0 0 0 0 4.2355 7.9056 -3.4168 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00014754 > 10_S_16_9_12_11 > 14_R_16_17_13_15 > 2.53314 > 9.10226e-05 > 1 > 10_S_16_9_12_11 > 14_R_16_17_13_15 > 10_S_16_9_12_11 > 14_R_16_17_13_15 > ZINC00014754-94 $$$$ ZINC00015056 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.6000 1.8554 1.3942 C 0 0 0 0 0 0 -0.9661 0.6700 0.4964 C 0 0 0 0 0 0 0.1918 0.2303 -0.1952 O 0 0 0 0 0 0 0.0974 -0.8033 -1.0394 C 0 0 0 0 0 0 -0.9428 -1.4172 -1.2696 O 0 0 0 0 0 0 1.3977 -1.0347 -1.5941 N 0 0 0 0 0 0 1.7809 -1.9704 -2.4860 C 0 0 0 0 0 0 0.9154 -2.9804 -3.0737 C 0 0 0 0 0 0 1.4835 -3.8368 -3.9506 C 0 0 0 0 0 0 2.8272 -3.7700 -4.2757 N 0 0 0 0 0 0 3.6413 -2.7775 -3.7071 C 0 0 0 0 0 0 4.8302 -2.6857 -4.0009 O 0 0 0 0 0 0 3.0554 -1.9204 -2.8201 N 0 0 0 0 0 0 3.4697 -4.7085 -5.2639 C 0 0 2 0 0 0 4.4386 -4.9843 -4.8391 H 0 0 0 0 0 0 3.5869 -4.1010 -6.6773 C 0 0 1 0 0 0 4.6402 -3.9178 -6.8937 H 0 0 0 0 0 0 2.9412 -5.1684 -7.5519 C 0 0 2 0 0 0 1.9026 -4.8969 -7.7497 H 0 0 0 0 0 0 2.9740 -6.4173 -6.6617 C 0 0 1 0 0 0 3.9745 -6.8563 -6.6627 H 0 0 0 0 0 0 2.6904 -5.8565 -5.3866 O 0 0 0 0 0 0 1.9091 -7.4653 -7.0181 C 0 0 0 0 0 0 2.1834 -8.6796 -6.3451 O 0 0 0 0 0 0 3.6367 -5.3308 -8.7764 O 0 0 0 0 0 0 2.9080 -2.9561 -6.8053 F 0 0 0 0 0 0 0.1572 1.5741 2.1264 H 0 0 0 0 0 0 -0.2087 2.6864 0.8068 H 0 0 0 0 0 0 -1.4741 2.2134 1.9383 H 0 0 0 0 0 0 -1.7357 0.9632 -0.2193 H 0 0 0 0 0 0 -1.3707 -0.1463 1.0969 H 0 0 0 0 0 0 2.1128 -0.4072 -1.2680 H 0 0 0 0 0 0 -0.1364 -3.0978 -2.8649 H 0 0 0 0 0 0 0.8546 -4.5900 -4.4015 H 0 0 0 0 0 0 0.9088 -7.1078 -6.7709 H 0 0 0 0 0 0 1.9304 -7.6602 -8.0915 H 0 0 0 0 0 0 1.5084 -9.3076 -6.5535 H 0 0 0 0 0 0 3.5788 -4.5199 -9.2629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 M END > ZINC00015056 > 14_S_22_10_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > -13.4409 > 9.46043e-05 > 1 > 14_S_22_10_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 14_S_22_10_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > ZINC00015056-95 $$$$ ZINC00015174 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.8911 -0.6788 -0.3031 C 0 0 0 0 0 0 2.5069 -0.0892 -0.5337 C 0 0 0 0 0 0 1.7353 -0.6362 -1.3158 O 0 0 0 0 0 0 2.2215 1.0386 0.1357 N 0 0 0 0 0 0 0.9984 1.7644 0.1211 C 0 0 0 0 0 0 -0.2530 1.1023 0.0842 C 0 0 0 0 0 0 -1.4471 1.8447 0.1380 C 0 0 0 0 0 0 -1.4020 3.2513 0.2393 C 0 0 0 0 0 0 -0.1628 3.9168 0.2774 C 0 0 0 0 0 0 1.0436 3.1770 0.2247 C 0 0 0 0 0 0 2.3099 3.8240 0.1936 N 0 0 0 0 0 0 2.6744 4.9319 0.8578 C 0 0 0 0 0 0 1.9496 5.5261 1.6502 O 0 0 0 0 0 0 4.0901 5.4327 0.6089 C 0 0 0 0 0 0 -2.6176 3.9756 0.2978 N 0 0 0 0 0 0 -2.5865 4.9783 0.3798 H 0 0 0 0 0 0 -3.8368 3.4098 0.2623 C 0 0 0 0 0 0 -4.8633 4.0834 0.3174 O 0 0 0 0 0 0 -3.8871 1.8401 0.1466 C 0 0 0 0 0 0 -4.9547 1.2326 0.1051 O 0 0 0 0 0 0 -2.7066 1.1985 0.0956 N 0 0 0 0 0 0 -2.7399 0.1959 0.0136 H 0 0 0 0 0 0 4.6639 0.0023 -0.6587 H 0 0 0 0 0 0 4.0536 -0.8785 0.7561 H 0 0 0 0 0 0 3.9951 -1.6204 -0.8437 H 0 0 0 0 0 0 2.9578 1.4290 0.7016 H 0 0 0 0 0 0 -0.2995 0.0244 0.0230 H 0 0 0 0 0 0 -0.1404 4.9955 0.3387 H 0 0 0 0 0 0 3.0126 3.3879 -0.3815 H 0 0 0 0 0 0 4.2518 5.6201 -0.4527 H 0 0 0 0 0 0 4.2599 6.3667 1.1459 H 0 0 0 0 0 0 4.8227 4.7048 0.9567 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 21 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 M END > ZINC00015174 > -6.62623 > 0.000181153 > 1 > ZINC00015174-96 $$$$ ZINC00015238 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.4253 2.8505 -6.4178 C 0 0 0 0 0 0 -0.0820 3.7320 -5.6445 C 0 0 0 0 0 0 0.3096 4.7317 -4.6960 C 0 0 0 0 0 0 0.3424 4.5136 -3.3611 C 0 0 0 0 0 0 0.7377 5.5001 -2.4658 N 0 0 0 0 0 0 1.0641 6.7843 -2.9451 C 0 0 0 0 0 0 1.3697 7.6863 -2.1720 O 0 0 0 0 0 0 1.0351 6.9857 -4.2967 N 0 0 0 0 0 0 0.6891 6.0569 -5.1602 C 0 0 0 0 0 0 0.7060 6.4115 -6.4541 N 0 0 0 0 0 0 0.7429 5.2947 -0.9641 C 0 0 2 0 0 0 0.0899 6.0775 -0.5710 H 0 0 0 0 0 0 2.1738 5.3356 -0.3968 C 0 0 2 0 0 0 2.8373 6.0191 -0.9268 H 0 0 0 0 0 0 2.5679 3.8774 -0.4820 C 0 0 2 0 0 0 2.8450 3.6317 -1.5086 H 0 0 0 0 0 0 1.2552 3.1829 -0.1050 C 0 0 1 0 0 0 1.1317 3.1978 0.9797 H 0 0 0 0 0 0 0.2458 4.0131 -0.6851 O 0 0 0 0 0 0 1.1482 1.7478 -0.6452 C 0 0 0 0 0 0 0.0637 1.0767 -0.0326 O 0 0 0 0 0 0 3.6436 3.5872 0.3946 O 0 0 0 0 0 0 2.1141 5.7080 0.8871 F 0 0 0 0 0 0 -0.7308 2.0767 -7.0870 H 0 0 0 0 0 0 0.0437 3.5398 -3.0031 H 0 0 0 0 0 0 0.9731 7.3578 -6.6796 H 0 0 0 0 0 0 0.4367 5.7572 -7.1714 H 0 0 0 0 0 0 2.0617 1.2007 -0.4062 H 0 0 0 0 0 0 1.0422 1.7378 -1.7299 H 0 0 0 0 0 0 0.0325 0.1861 -0.3476 H 0 0 0 0 0 0 3.4670 4.0287 1.2157 H 0 0 0 0 0 0 1 2 3 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC00015238 > 11_S_19_5_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 10.664 > 0.00011842 > 1 > 11_S_19_5_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 11_S_19_5_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC00015238-97 $$$$ ZINC00015260 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.8753 1.7720 -0.9137 C 0 0 0 0 0 0 -0.3120 1.2418 -0.8248 N 0 0 0 0 0 0 -0.0823 -0.0300 -0.3039 C 0 0 0 0 0 0 -0.9925 -1.0969 0.0099 C 0 0 0 0 0 0 -2.2161 -1.1366 -0.0975 O 0 0 0 0 0 0 -0.3400 -2.2263 0.5038 N 0 0 0 0 0 0 -0.9713 -2.9790 0.7194 H 0 0 0 0 0 0 1.0330 -2.3209 0.6773 C 0 0 0 0 0 0 1.8739 -1.3461 0.4023 N 0 0 0 0 0 0 1.2680 -0.2168 -0.0858 C 0 0 0 0 0 0 1.8856 0.9582 -0.4596 N 0 0 0 0 0 0 3.2995 1.2051 -0.4070 C 0 0 2 0 0 0 3.7636 0.3989 -0.9813 H 0 0 0 0 0 0 4.0282 1.3988 0.9374 C 0 0 2 0 0 0 3.3982 2.0088 1.5894 H 0 0 0 0 0 0 5.0221 2.3143 0.1944 C 0 0 1 0 0 0 5.7967 1.6978 -0.2674 H 0 0 0 0 0 0 3.8961 2.5571 -0.8189 C 0 0 1 0 0 0 3.2860 3.4258 -0.5684 H 0 0 0 0 0 0 4.2826 2.5963 -2.0934 F 0 0 0 0 0 0 5.6419 3.4795 0.9556 C 0 0 0 0 0 0 6.4105 4.2687 0.0732 O 0 0 0 0 0 0 4.5597 0.1942 1.7006 C 0 0 0 0 0 0 5.3504 0.6608 2.7752 O 0 0 0 0 0 0 1.5381 -3.4622 1.1486 N 0 0 0 0 0 0 1.0341 2.7650 -1.3113 H 0 0 0 0 0 0 4.8747 4.0986 1.4221 H 0 0 0 0 0 0 6.2841 3.1112 1.7570 H 0 0 0 0 0 0 6.8612 4.9341 0.5712 H 0 0 0 0 0 0 3.7411 -0.4069 2.0971 H 0 0 0 0 0 0 5.1555 -0.4522 1.0545 H 0 0 0 0 0 0 5.6758 -0.0847 3.2580 H 0 0 0 0 0 0 0.9649 -4.2572 1.3835 H 0 0 0 0 0 0 2.5416 -3.5297 1.2344 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 23 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 25 33 1 0 0 0 25 34 1 0 0 0 M END > ZINC00015260 > 12_R_11_18_14_13 > 14_S_23_12_16_15 > 16_R_18_21_14_17 > 18_R_20_12_16_19 > -12.3987 > 6.42064e-05 > 1 > 12_R_11_18_14_13 > 14_S_23_12_16_15 > 16_R_18_21_14_17 > 18_R_20_12_16_19 > 12_R_11_18_14_13 > 14_S_23_12_16_15 > 16_R_18_21_14_17 > 18_R_20_12_16_19 > ZINC00015260-98 $$$$ ZINC00015264 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.1382 5.9869 3.2391 C 0 0 0 0 0 0 1.9364 5.4923 1.9976 C 0 0 0 0 0 0 2.6976 4.4541 1.4722 N 0 0 0 0 0 0 3.6982 3.8647 2.2769 C 0 0 0 0 0 0 4.3616 2.9101 1.8810 O 0 0 0 0 0 0 3.8934 4.3792 3.5297 N 0 0 0 0 0 0 3.1887 5.3737 4.0155 C 0 0 0 0 0 0 3.4774 5.7871 5.2539 N 0 0 0 0 0 0 2.4568 3.9394 0.1055 C 0 0 1 0 0 0 3.2315 3.2633 -0.2679 H 0 0 0 0 0 0 1.0610 3.3316 -0.1078 C 0 0 1 0 0 0 0.3213 3.8694 0.4876 H 0 0 0 0 0 0 1.0999 3.9377 -1.5286 C 0 0 2 0 0 0 1.6185 3.2453 -2.1958 H 0 0 0 0 0 0 2.1135 4.9645 -0.9879 C 0 0 2 0 0 0 1.6452 5.8983 -0.6851 H 0 0 0 0 0 0 3.1291 5.2095 -1.8149 F 0 0 0 0 0 0 -0.2146 4.3949 -2.1484 C 0 0 0 0 0 0 0.0356 5.0612 -3.3669 O 0 0 0 0 0 0 0.8794 1.8305 0.0543 C 0 0 0 0 0 0 -0.4559 1.5084 -0.2784 O 0 0 0 0 0 0 1.5234 6.7988 3.5990 H 0 0 0 0 0 0 1.1401 5.9374 1.4238 H 0 0 0 0 0 0 4.2275 5.3133 5.7364 H 0 0 0 0 0 0 2.9869 6.5509 5.6903 H 0 0 0 0 0 0 -0.8616 3.5365 -2.3357 H 0 0 0 0 0 0 -0.7572 5.0611 -1.4768 H 0 0 0 0 0 0 -0.7862 5.2139 -3.8085 H 0 0 0 0 0 0 1.0870 1.5254 1.0813 H 0 0 0 0 0 0 1.5651 1.2777 -0.5898 H 0 0 0 0 0 0 -0.5660 0.5718 -0.1980 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 20 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC00015264 > 9_S_3_15_11_10 > 11_R_20_9_13_12 > 13_S_15_18_11_14 > 15_S_17_9_13_16 > -8.27849 > 0.000117381 > 1 > 9_S_3_15_11_10 > 11_R_20_9_13_12 > 13_S_15_18_11_14 > 15_S_17_9_13_16 > 9_S_3_15_11_10 > 11_R_20_9_13_12 > 13_S_15_18_11_14 > 15_S_17_9_13_16 > ZINC00015264-99 $$$$ ZINC00016618 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.5325 8.4921 -0.8135 C 0 0 0 0 0 0 3.7467 7.6800 0.4533 C 0 0 0 0 0 0 3.5770 8.1701 1.5679 O 0 0 0 0 0 0 4.1285 6.4260 0.1989 O 0 0 0 0 0 0 4.3563 5.5418 1.2853 C 0 0 0 0 0 0 4.6379 4.1366 0.7365 C 0 0 1 0 0 0 5.3601 4.2024 -0.0798 H 0 0 0 0 0 0 5.1612 3.1088 1.7579 C 0 0 2 0 0 0 6.2518 3.0799 1.7184 H 0 0 0 0 0 0 4.5354 1.7829 1.3183 C 0 0 1 0 0 0 3.8904 1.3671 2.0950 H 0 0 0 0 0 0 3.6795 2.1840 0.0988 C 0 0 2 0 0 0 4.1420 1.9680 -0.8686 H 0 0 0 0 0 0 3.4515 3.5493 0.2224 O 0 0 0 0 0 0 2.3592 1.4572 0.1086 N 0 0 0 0 0 0 1.1473 2.1003 0.3194 C 0 0 0 0 0 0 -0.0275 1.4318 0.3120 C 0 0 0 0 0 0 0.0392 0.0084 0.0713 C 0 0 0 0 0 0 1.1913 -0.5924 -0.1278 N 0 0 0 0 0 0 2.3865 0.0690 -0.1244 C 0 0 0 0 0 0 3.4504 -0.5208 -0.3043 O 0 0 0 0 0 0 -1.0636 -0.7483 0.0431 N 0 0 0 0 0 0 5.5490 0.8627 0.9773 O 0 0 0 0 0 0 4.7867 3.4058 3.0924 O 0 0 0 0 0 0 2.7980 8.0045 -1.4538 H 0 0 0 0 0 0 3.1710 9.4899 -0.5656 H 0 0 0 0 0 0 4.4688 8.5871 -1.3624 H 0 0 0 0 0 0 3.4971 5.5228 1.9577 H 0 0 0 0 0 0 5.2132 5.8983 1.8585 H 0 0 0 0 0 0 1.1130 3.1646 0.5003 H 0 0 0 0 0 0 -0.9490 1.9693 0.4818 H 0 0 0 0 0 0 -1.9797 -0.3553 0.1867 H 0 0 0 0 0 0 -0.9453 -1.7352 -0.1324 H 0 0 0 0 0 0 5.0980 0.1243 0.5665 H 0 0 0 0 0 0 5.1355 2.7222 3.6478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC00016618 > 6_S_14_8_5_7 > 8_R_24_10_6_9 > 10_S_23_12_8_11 > 12_S_14_15_10_13 > -22.457 > 0.000149658 > 1 > 6_S_14_8_5_7 > 8_R_24_10_6_9 > 10_S_23_12_8_11 > 12_S_14_15_10_13 > 6_S_14_8_5_7 > 8_R_24_10_6_9 > 10_S_23_12_8_11 > 12_S_14_15_10_13 > ZINC00016618-100 $$$$ ZINC00017141 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.6529 10.9171 4.0543 C 0 0 0 0 0 0 1.2993 9.4493 4.3107 C 0 0 0 0 0 0 1.6780 8.6722 3.1859 O 0 0 0 0 0 0 1.4587 7.3527 3.1975 C 0 0 0 0 0 0 0.9397 6.7441 4.1314 O 0 0 0 0 0 0 1.9302 6.8200 1.9541 N 0 0 0 0 0 0 1.9173 5.5423 1.5241 C 0 0 0 0 0 0 1.4215 4.4031 2.2788 C 0 0 0 0 0 0 1.4929 3.1948 1.6788 C 0 0 0 0 0 0 2.0164 3.0325 0.4070 N 0 0 0 0 0 0 2.4826 4.1504 -0.3067 C 0 0 0 0 0 0 2.9366 4.0411 -1.4414 O 0 0 0 0 0 0 2.4049 5.3650 0.3127 N 0 0 0 0 0 0 2.0901 1.6854 -0.2709 C 0 0 2 0 0 0 3.0154 1.6841 -0.8525 H 0 0 0 0 0 0 0.8320 1.3931 -1.1201 C 0 0 0 0 0 0 0.1058 0.3744 -0.2610 C 0 0 2 0 0 0 -0.4809 0.8844 0.5048 H 0 0 0 0 0 0 1.2740 -0.3670 0.3931 C 0 0 1 0 0 0 1.7517 -1.0254 -0.3352 H 0 0 0 0 0 0 2.1576 0.7004 0.7214 O 0 0 0 0 0 0 0.8873 -1.1327 1.6679 C 0 0 0 0 0 0 1.9229 -2.0292 2.0242 O 0 0 0 0 0 0 -0.7340 -0.4619 -1.0398 O 0 0 0 0 0 0 1.2166 0.8441 -2.2760 F 0 0 0 0 0 0 0.0890 2.4801 -1.3404 F 0 0 0 0 0 0 2.7238 11.0400 3.8907 H 0 0 0 0 0 0 1.1318 11.2987 3.1759 H 0 0 0 0 0 0 1.3717 11.5375 4.9052 H 0 0 0 0 0 0 0.2277 9.3456 4.4883 H 0 0 0 0 0 0 1.8157 9.0876 5.2013 H 0 0 0 0 0 0 2.3186 7.5010 1.3239 H 0 0 0 0 0 0 1.0063 4.4483 3.2734 H 0 0 0 0 0 0 1.1282 2.3394 2.2271 H 0 0 0 0 0 0 0.6746 -0.4464 2.4884 H 0 0 0 0 0 0 -0.0176 -1.7158 1.4887 H 0 0 0 0 0 0 1.6952 -2.4618 2.8337 H 0 0 0 0 0 0 -0.3109 -0.5893 -1.8780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC00017141 > 14_S_21_10_16_15 > 17_S_24_16_19_18 > 19_S_21_17_22_20 > -10.3323 > 8.86319e-05 > 1 > 14_S_21_10_16_15 > 17_S_24_16_19_18 > 19_S_21_17_22_20 > 14_S_21_10_16_15 > 17_S_24_16_19_18 > 19_S_21_17_22_20 > ZINC00017141-101 $$$$ ZINC00017142 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.9809 1.2572 2.4625 C 0 0 0 0 0 0 -3.7403 0.3465 3.1104 C 0 0 0 0 0 0 -3.5636 -1.0162 2.9338 N 0 0 0 0 0 0 -2.5792 -1.4881 2.0459 C 0 0 0 0 0 0 -2.4122 -2.6892 1.8577 O 0 0 0 0 0 0 -1.8209 -0.5547 1.3994 N 0 0 0 0 0 0 -1.9707 0.7456 1.5632 C 0 0 0 0 0 0 -1.1793 1.6024 0.8877 N 0 0 0 0 0 0 -0.1429 1.2035 -0.0394 C 0 0 0 0 0 0 0.5289 2.3006 -0.6141 O 0 0 0 0 0 0 -4.4098 -2.0415 3.6491 C 0 0 2 0 0 0 -3.7451 -2.8760 3.8866 H 0 0 0 0 0 0 -5.6454 -2.4608 2.8194 C 0 0 0 0 0 0 -6.7743 -1.7834 3.5752 C 0 0 2 0 0 0 -6.8710 -0.7470 3.2475 H 0 0 0 0 0 0 -6.2516 -1.8206 5.0130 C 0 0 1 0 0 0 -6.3206 -2.8357 5.4094 H 0 0 0 0 0 0 -4.8838 -1.4686 4.8348 O 0 0 0 0 0 0 -6.9331 -0.8092 5.9475 C 0 0 0 0 0 0 -6.6206 -1.1116 7.2942 O 0 0 0 0 0 0 -8.0054 -2.4645 3.3988 O 0 0 0 0 0 0 -5.5832 -2.0524 1.5499 F 0 0 0 0 0 0 -5.7696 -3.7897 2.8816 F 0 0 0 0 0 0 -3.1480 2.3104 2.6340 H 0 0 0 0 0 0 -4.5002 0.7109 3.7851 H 0 0 0 0 0 0 -1.2495 2.6026 0.9829 H 0 0 0 0 0 0 -0.5863 0.5957 -0.8306 H 0 0 0 0 0 0 0.5776 0.5700 0.4818 H 0 0 0 0 0 0 1.1894 1.9689 -1.2075 H 0 0 0 0 0 0 -6.6362 0.2118 5.7046 H 0 0 0 0 0 0 -8.0164 -0.8697 5.8299 H 0 0 0 0 0 0 -7.0222 -0.4685 7.8594 H 0 0 0 0 0 0 -7.8111 -3.3887 3.3200 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00017142 > 11_S_18_3_13_12 > 14_S_21_13_16_15 > 16_S_18_14_19_17 > 6.62815 > 5.44133e-05 > 1 > 11_S_18_3_13_12 > 14_S_21_13_16_15 > 16_S_18_14_19_17 > 11_S_18_3_13_12 > 14_S_21_13_16_15 > 16_S_18_14_19_17 > ZINC00017142-102 $$$$ ZINC00017143 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.3544 8.1707 3.5060 C 0 0 0 0 0 0 2.4631 7.6455 2.7051 N 0 0 1 0 0 0 2.6851 6.3292 3.1672 N 0 0 0 0 0 0 2.3589 5.2917 2.3631 C 0 0 0 0 0 0 2.6457 3.9409 2.7918 C 0 0 0 0 0 0 2.2966 2.9440 1.9494 C 0 0 0 0 0 0 1.6960 3.1929 0.7265 N 0 0 0 0 0 0 1.4173 4.5158 0.3360 C 0 0 0 0 0 0 0.8695 4.7625 -0.7340 O 0 0 0 0 0 0 1.7766 5.5108 1.1977 N 0 0 0 0 0 0 1.2981 2.0867 -0.2204 C 0 0 2 0 0 0 1.4929 2.4612 -1.2287 H 0 0 0 0 0 0 -0.1650 1.6331 -0.0087 C 0 0 0 0 0 0 0.0196 0.2720 0.6379 C 0 0 2 0 0 0 0.1647 0.3885 1.7131 H 0 0 0 0 0 0 1.3230 -0.2046 -0.0068 C 0 0 1 0 0 0 1.1435 -0.4926 -1.0447 H 0 0 0 0 0 0 2.1143 0.9781 0.0321 O 0 0 0 0 0 0 2.0253 -1.3284 0.7708 C 0 0 0 0 0 0 3.0365 -1.9094 -0.0308 O 0 0 0 0 0 0 -1.0852 -0.5811 0.3880 O 0 0 0 0 0 0 -0.7505 1.5100 -1.2034 F 0 0 0 0 0 0 -0.8594 2.4627 0.7736 F 0 0 0 0 0 0 1.6229 8.2120 4.5623 H 0 0 0 0 0 0 1.1130 9.1813 3.1748 H 0 0 0 0 0 0 0.4637 7.5522 3.3812 H 0 0 0 0 0 0 2.1843 7.5813 1.7223 H 0 0 0 0 0 0 3.2560 6.2295 3.9937 H 0 0 0 0 0 0 3.1163 3.7027 3.7342 H 0 0 0 0 0 0 2.5023 1.9291 2.2545 H 0 0 0 0 0 0 2.4439 -0.9561 1.7066 H 0 0 0 0 0 0 1.3047 -2.1079 1.0240 H 0 0 0 0 0 0 3.4773 -2.5841 0.4638 H 0 0 0 0 0 0 -1.4199 -0.3689 -0.4730 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00017143 > 11_S_18_7_13_12 > 14_S_21_13_16_15 > 16_S_18_14_19_17 > 22.6716 > 0.000103436 > 1 > 2_S_3_1_27 > 11_S_18_7_13_12 > 14_S_21_13_16_15 > 16_S_18_14_19_17 > 2_S_3_1_27 > 11_S_18_7_13_12 > 14_S_21_13_16_15 > 16_S_18_14_19_17 > ZINC00017143-103 $$$$ ZINC00017592 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -2.8538 1.1645 -0.1926 C 0 0 0 0 0 0 -1.8704 1.1230 0.9597 C 0 0 0 0 0 0 -1.1166 2.2598 1.3498 C 0 0 0 0 0 0 -0.2386 2.2149 2.3789 N 0 0 0 0 0 0 -0.1226 1.0194 3.0182 C 0 0 0 0 0 0 -0.8809 -0.1109 2.6326 C 0 0 0 0 0 0 -1.7527 -0.0637 1.5981 N 0 0 0 0 0 0 0.8636 0.9569 4.1768 C 0 0 2 0 0 0 1.3534 -0.0184 4.1790 H 0 0 0 0 0 0 0.1757 1.2072 5.5421 C 0 0 2 0 0 0 -0.3220 2.1781 5.5178 H 0 0 0 0 0 0 1.1472 1.1169 6.7485 C 0 0 1 0 0 0 2.1360 1.4960 6.4828 H 0 0 0 0 0 0 0.6579 1.8807 7.9898 C 0 0 0 0 0 0 1.4839 1.5209 9.0908 O 0 0 0 0 0 0 1.2722 -0.2293 7.1916 O 0 0 0 0 0 0 -0.7681 0.1918 5.8129 O 0 0 0 0 0 0 1.8493 1.9512 3.9816 O 0 0 0 0 0 0 -1.2454 3.5921 0.6396 C 0 0 0 0 0 0 -2.3437 1.4322 -1.1176 H 0 0 0 0 0 0 -3.3312 0.1948 -0.3388 H 0 0 0 0 0 0 -3.6351 1.8988 0.0018 H 0 0 0 0 0 0 -0.7856 -1.0531 3.1524 H 0 0 0 0 0 0 0.7001 2.9577 7.8189 H 0 0 0 0 0 0 -0.3795 1.6277 8.2182 H 0 0 0 0 0 0 1.2061 2.0121 9.8517 H 0 0 0 0 0 0 1.6145 -0.1227 8.0785 H 0 0 0 0 0 0 -0.2511 -0.4157 6.3476 H 0 0 0 0 0 0 1.4522 2.5213 3.3287 H 0 0 0 0 0 0 -0.9758 3.4886 -0.4114 H 0 0 0 0 0 0 -0.5917 4.3435 1.0837 H 0 0 0 0 0 0 -2.2705 3.9570 0.7022 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00017592 > 8_R_18_10_5_9 > 10_R_17_12_8_11 > 12_R_16_10_14_13 > 24.8747 > 0.000101793 > 1 > 8_R_18_10_5_9 > 10_R_17_12_8_11 > 12_R_16_10_14_13 > 8_R_18_10_5_9 > 10_R_17_12_8_11 > 12_R_16_10_14_13 > ZINC00017592-104 $$$$ ZINC00017654 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 -2.4780 1.2173 2.0651 C 0 0 0 0 0 0 -2.2305 2.3227 2.9160 C 0 0 0 0 0 0 -0.9759 2.8103 3.0808 N 0 0 0 0 0 0 0.0161 2.1975 2.3934 C 0 0 0 0 0 0 -0.2389 1.0909 1.5495 C 0 0 0 0 0 0 -1.4907 0.5894 1.3838 N 0 0 0 0 0 0 0.8752 0.3785 0.7950 C 0 0 2 0 0 0 1.8108 0.4791 1.3481 H 0 0 0 0 0 0 1.0534 0.9139 -0.6537 C 0 0 1 0 0 0 0.0809 1.1750 -1.0753 H 0 0 0 0 0 0 2.0466 2.0908 -0.7836 C 0 0 1 0 0 0 3.0205 1.8130 -0.3765 H 0 0 0 0 0 0 2.2225 2.5933 -2.2274 C 0 0 0 0 0 0 2.9040 3.8438 -2.1996 O 0 0 0 0 0 0 1.5871 3.2269 -0.0951 O 0 0 0 0 0 0 1.5602 -0.1725 -1.4044 O 0 0 0 0 0 0 0.5653 -1.0116 0.7135 O 0 0 0 0 0 0 -3.3434 2.9676 3.6277 C 0 0 0 0 0 0 -3.2492 4.0923 4.3595 C 0 0 0 0 0 0 -4.4033 4.7274 5.1031 C 0 0 1 0 0 0 -5.3195 4.1556 4.9443 H 0 0 0 0 0 0 -4.1233 4.8648 6.6059 C 0 0 0 0 0 0 -5.1644 5.6406 7.1794 O 0 0 0 0 0 0 -4.6091 6.0415 4.6547 O 0 0 0 0 0 0 -3.4776 0.8301 1.9309 H 0 0 0 0 0 0 1.0153 2.5867 2.5240 H 0 0 0 0 0 0 2.7842 1.8666 -2.8173 H 0 0 0 0 0 0 1.2538 2.7218 -2.7139 H 0 0 0 0 0 0 3.0834 4.1069 -3.0919 H 0 0 0 0 0 0 2.0240 3.9381 -0.5644 H 0 0 0 0 0 0 1.3393 -0.9238 -0.8501 H 0 0 0 0 0 0 -0.3851 -1.0352 0.7859 H 0 0 0 0 0 0 -4.3044 2.4813 3.5479 H 0 0 0 0 0 0 -2.2977 4.5986 4.4425 H 0 0 0 0 0 0 -4.0788 3.8833 7.0809 H 0 0 0 0 0 0 -3.1649 5.3574 6.7825 H 0 0 0 0 0 0 -5.0040 5.7218 8.1089 H 0 0 0 0 0 0 -5.0593 6.4545 5.3872 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 17 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC00017654 > 7_R_17_9_5_8 > 9_S_16_11_7_10 > 11_R_15_9_13_12 > 20_S_24_22_19_21 > 24.898 > 0.000103554 > 1 > 7_R_17_9_5_8 > 9_S_16_11_7_10 > 11_R_15_9_13_12 > 20_S_24_22_19_21 > 7_R_17_9_5_8 > 9_S_16_11_7_10 > 11_R_15_9_13_12 > 20_S_24_22_19_21 > ZINC00017654-105 $$$$ ZINC00018094 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.4907 -4.6382 1.1410 C 0 0 0 0 0 0 -1.9365 -3.4882 0.6984 C 0 0 0 0 0 0 -2.2291 -2.9407 -0.5415 N 0 0 0 0 0 0 -3.1046 -3.6363 -1.4049 C 0 0 0 0 0 0 -3.3455 -3.2232 -2.5362 O 0 0 0 0 0 0 -3.6694 -4.7948 -0.9428 N 0 0 0 0 0 0 -3.4086 -5.2962 0.2421 C 0 0 0 0 0 0 -4.0195 -6.4376 0.5766 N 0 0 0 0 0 0 -1.5050 -1.7741 -0.9720 C 0 0 1 0 0 0 -2.2649 -0.5788 -1.5225 C 0 0 0 0 0 0 -1.5367 -0.4895 -0.1969 C 0 0 2 0 0 0 -2.1511 -0.4293 0.6994 H 0 0 0 0 0 0 -0.1217 0.0377 -0.0828 C 0 0 1 0 0 0 0.2364 -0.2614 0.9041 H 0 0 0 0 0 0 0.6726 -0.7294 -1.1644 C 0 0 2 0 0 0 0.6569 -0.1689 -2.1009 H 0 0 0 0 0 0 -0.0671 -2.0634 -1.3643 C 0 0 0 0 0 0 2.0108 -0.9167 -0.7609 O 0 0 0 0 0 0 -0.0377 1.5682 -0.2101 C 0 0 0 0 0 0 1.2966 1.9931 0.0028 O 0 0 0 0 0 0 -2.2344 -5.0144 2.1204 H 0 0 0 0 0 0 -1.2393 -2.9742 1.3441 H 0 0 0 0 0 0 -3.8577 -6.8897 1.4620 H 0 0 0 0 0 0 -4.6422 -6.8462 -0.1054 H 0 0 0 0 0 0 -1.8451 -0.0701 -2.3879 H 0 0 0 0 0 0 -3.3527 -0.6129 -1.4949 H 0 0 0 0 0 0 -0.0076 -2.4219 -2.3926 H 0 0 0 0 0 0 0.3510 -2.8330 -0.7145 H 0 0 0 0 0 0 2.3350 -0.0599 -0.5027 H 0 0 0 0 0 0 -0.3769 1.8961 -1.1941 H 0 0 0 0 0 0 -0.6845 2.0429 0.5291 H 0 0 0 0 0 0 1.3269 2.9393 -0.0350 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 11 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00018094 > 9_R_3_11_17_10 > 11_R_9_13_10_12 > 13_R_15_19_11_14 > 15_S_18_13_17_16 > 38.1326 > 9.87536e-05 > 1 > 9_R_3_11_17_10 > 11_R_9_13_10_12 > 13_R_15_19_11_14 > 15_S_18_13_17_16 > 9_R_3_11_17_10 > 11_R_9_13_10_12 > 13_R_15_19_11_14 > 15_S_18_13_17_16 > ZINC00018094-106 $$$$ ZINC00018095 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 0.4794 1.0050 1.4968 C 0 0 0 0 0 0 0.4760 -0.2998 1.2001 N 0 0 0 0 0 0 1.4241 -0.7947 0.3782 C 0 0 0 0 0 0 2.4027 0.0801 -0.1494 C 0 0 0 0 0 0 2.2826 1.4361 0.2571 C 0 0 0 0 0 0 1.3287 1.9513 1.0853 N 0 0 0 0 0 0 3.3339 2.0907 -0.3612 N 0 0 0 0 0 0 3.9766 1.1219 -1.1043 C 0 0 0 0 0 0 3.4854 -0.0853 -1.0036 N 0 0 0 0 0 0 3.6553 3.5069 -0.3103 C 0 0 1 0 0 0 3.9078 4.0721 1.0732 C 0 0 0 0 0 0 5.0607 3.8053 0.1274 C 0 0 2 0 0 0 5.7257 2.9849 0.3919 H 0 0 0 0 0 0 5.6302 4.8462 -0.8151 C 0 0 1 0 0 0 6.2552 4.3031 -1.5265 H 0 0 0 0 0 0 4.4046 5.4244 -1.5595 C 0 0 2 0 0 0 4.0215 6.2913 -1.0181 H 0 0 0 0 0 0 3.3400 4.3152 -1.5482 C 0 0 0 0 0 0 4.7511 5.8144 -2.8689 O 0 0 0 0 0 0 6.4861 5.9040 -0.0976 C 0 0 0 0 0 0 7.0554 6.7832 -1.0507 O 0 0 0 0 0 0 1.3916 -2.0995 0.0970 N 0 0 0 0 0 0 -0.3100 1.3367 2.1577 H 0 0 0 0 0 0 4.8312 1.3460 -1.7284 H 0 0 0 0 0 0 3.6158 5.1042 1.2561 H 0 0 0 0 0 0 3.7872 3.4038 1.9243 H 0 0 0 0 0 0 3.4311 3.6819 -2.4316 H 0 0 0 0 0 0 2.3236 4.7088 -1.5139 H 0 0 0 0 0 0 5.5193 6.3711 -2.7899 H 0 0 0 0 0 0 5.8871 6.4716 0.6162 H 0 0 0 0 0 0 7.2870 5.4211 0.4642 H 0 0 0 0 0 0 7.6280 7.3920 -0.6043 H 0 0 0 0 0 0 0.6675 -2.6758 0.4930 H 0 0 0 0 0 0 2.0933 -2.4724 -0.5254 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 10 12 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00018095 > 10_R_7_12_18_11 > 12_R_10_14_11_13 > 14_R_16_20_12_15 > 16_S_19_14_18_17 > 37.7463 > 8.99866e-05 > 1 > 10_R_7_12_18_11 > 12_R_10_14_11_13 > 14_R_16_20_12_15 > 16_S_19_14_18_17 > 10_R_7_12_18_11 > 12_R_10_14_11_13 > 14_R_16_20_12_15 > 16_S_19_14_18_17 > ZINC00018095-107 $$$$ ZINC00018096 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 2.9250 3.3182 -3.7439 C 0 0 0 0 0 0 3.5751 3.3089 -4.8740 N 0 0 0 0 0 0 4.3330 2.1396 -4.8228 C 0 0 0 0 0 0 5.2434 1.5649 -5.7751 C 0 0 0 0 0 0 5.5850 1.9835 -6.8792 O 0 0 0 0 0 0 5.7896 0.3603 -5.3316 N 0 0 0 0 0 0 6.4246 -0.0503 -5.9944 H 0 0 0 0 0 0 5.4953 -0.2263 -4.1092 C 0 0 0 0 0 0 4.6687 0.2951 -3.2281 N 0 0 0 0 0 0 4.1114 1.4812 -3.6297 C 0 0 0 0 0 0 3.2209 2.2591 -2.9206 N 0 0 0 0 0 0 2.6711 1.9346 -1.6153 C 0 0 1 0 0 0 3.6738 1.8776 -0.4800 C 0 0 0 0 0 0 2.7336 3.0575 -0.6196 C 0 0 2 0 0 0 3.1841 4.0060 -0.9071 H 0 0 0 0 0 0 1.3864 3.1426 0.0694 C 0 0 1 0 0 0 0.8467 3.9578 -0.4165 H 0 0 0 0 0 0 0.6842 1.8060 -0.2629 C 0 0 2 0 0 0 0.9145 1.0693 0.5088 H 0 0 0 0 0 0 1.2830 1.3372 -1.5990 C 0 0 0 0 0 0 -0.7132 1.9747 -0.3349 O 0 0 0 0 0 0 1.4972 3.4383 1.5749 C 0 0 0 0 0 0 0.2024 3.5865 2.1289 O 0 0 0 0 0 0 6.0788 -1.3849 -3.7990 N 0 0 0 0 0 0 2.2182 4.0933 -3.4808 H 0 0 0 0 0 0 4.7231 2.0365 -0.7230 H 0 0 0 0 0 0 3.4907 1.1616 0.3184 H 0 0 0 0 0 0 1.3188 0.2510 -1.6869 H 0 0 0 0 0 0 0.7092 1.7298 -2.4398 H 0 0 0 0 0 0 -0.9709 2.4310 0.4599 H 0 0 0 0 0 0 2.0297 2.6382 2.0914 H 0 0 0 0 0 0 2.0607 4.3586 1.7359 H 0 0 0 0 0 0 0.2834 3.8410 3.0379 H 0 0 0 0 0 0 6.7184 -1.8611 -4.4146 H 0 0 0 0 0 0 5.8414 -1.7967 -2.9077 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC00018096 > 12_R_11_14_20_13 > 14_R_12_16_13_15 > 16_R_18_22_14_17 > 18_S_21_16_20_19 > 26.2393 > 0.000103018 > 1 > 12_R_11_14_20_13 > 14_R_12_16_13_15 > 16_R_18_22_14_17 > 18_S_21_16_20_19 > 12_R_11_14_20_13 > 14_R_12_16_13_15 > 16_R_18_22_14_17 > 18_S_21_16_20_19 > ZINC00018096-108 $$$$ ZINC00018399 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.2144 1.6220 -0.3516 C 0 0 0 0 0 0 -0.0970 0.2079 0.2242 C 0 0 0 0 0 0 -1.2832 -0.5076 -0.0557 O 0 0 0 0 0 0 -1.3236 -2.1070 0.2037 P 0 0 2 0 0 0 -0.4122 -2.5780 1.2770 O 0 0 0 0 0 0 -0.9917 -2.8237 -1.4811 C 0 0 0 0 0 0 -1.3341 -4.3088 -1.5387 C 0 0 0 0 0 0 -2.4271 -4.7880 -2.2324 C 0 0 0 0 0 0 -2.6375 -6.1848 -2.2703 C 0 0 0 0 0 0 -1.8447 -7.0748 -1.6961 N 0 0 0 0 0 0 -0.7689 -6.6082 -1.0466 C 0 0 0 0 0 0 -0.4927 -5.2161 -0.9569 N 0 0 0 0 0 0 0.6857 -5.1013 -0.2425 C 0 0 0 0 0 0 1.0725 -6.3711 0.0723 C 0 0 0 0 0 0 0.1726 -7.3121 -0.4239 N 0 0 0 0 0 0 2.2845 -6.7480 0.8431 C 0 0 0 0 0 0 3.1366 -5.9606 1.2383 O 0 0 0 0 0 0 2.3398 -8.0509 1.0535 N 0 0 0 0 0 0 -2.9690 -2.3698 0.4703 N 0 0 0 0 0 0 0.6842 2.2033 -0.1439 H 0 0 0 0 0 0 -0.3554 1.5960 -1.4321 H 0 0 0 0 0 0 -1.0623 2.1504 0.0850 H 0 0 0 0 0 0 0.7636 -0.3092 -0.2031 H 0 0 0 0 0 0 0.0528 0.2424 1.3047 H 0 0 0 0 0 0 -1.5728 -2.2702 -2.2175 H 0 0 0 0 0 0 0.0607 -2.6752 -1.7225 H 0 0 0 0 0 0 -3.1161 -4.1200 -2.7412 H 0 0 0 0 0 0 -3.4944 -6.5857 -2.8035 H 0 0 0 0 0 0 1.1362 -4.1540 0.0143 H 0 0 0 0 0 0 1.5594 -8.5564 0.6503 H 0 0 0 0 0 0 3.0949 -8.4694 1.5631 H 0 0 0 0 0 0 -3.6222 -2.0596 -0.2416 H 0 0 0 0 0 0 -3.2219 -3.2490 0.9131 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00018399 > 4_R_3_5_19_6 > -97.4177 > 0.000275217 > 1 > 4_R_3_5_19_6 > 4_R_3_5_19_6 > ZINC00018399-109 $$$$ ZINC00019563 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -3.1890 -1.4140 -1.9594 C 0 0 0 0 0 0 -3.3860 -1.9317 -3.1761 N 0 0 0 0 0 0 -2.6144 -1.5240 -4.2035 C 0 0 0 0 0 0 -1.6099 -0.5563 -3.9668 C 0 0 0 0 0 0 -1.5071 -0.0996 -2.6253 C 0 0 0 0 0 0 -2.2863 -0.5035 -1.5798 N 0 0 0 0 0 0 -0.4659 0.8198 -2.6250 N 0 0 0 0 0 0 -0.0578 0.8765 -3.9469 C 0 0 0 0 0 0 -0.6764 0.0760 -4.7722 N 0 0 0 0 0 0 0.0304 1.6217 -1.5021 C 0 0 2 0 0 0 -0.7602 2.3212 -1.2231 H 0 0 0 0 0 0 1.3029 2.4196 -1.8114 C 0 0 0 0 0 0 1.8830 2.7915 -0.4432 C 0 0 1 0 0 0 2.9668 2.8985 -0.5100 H 0 0 0 0 0 0 1.2821 4.0876 0.1482 C 0 0 0 0 0 0 0.3980 3.6566 1.3201 C 0 0 0 0 0 0 1.0701 2.3799 1.8045 C 0 0 2 0 0 0 1.9667 2.6588 2.3610 H 0 0 0 0 0 0 1.4973 1.6430 0.5159 C 0 0 1 0 0 0 2.3572 1.0088 0.7374 H 0 0 0 0 0 0 0.4482 0.7958 -0.2706 C 0 0 1 0 0 0 0.9520 -0.1070 -0.6214 H 0 0 0 0 0 0 -0.6738 0.3800 0.4843 O 0 0 0 0 0 0 0.2612 1.6237 2.6706 O 0 0 0 0 0 0 -2.8407 -2.0554 -5.4071 N 0 0 0 0 0 0 -3.8471 -1.7833 -1.1833 H 0 0 0 0 0 0 0.7233 1.5336 -4.3028 H 0 0 0 0 0 0 1.1169 3.2891 -2.4431 H 0 0 0 0 0 0 2.0296 1.7870 -2.3237 H 0 0 0 0 0 0 2.0887 4.7197 0.5228 H 0 0 0 0 0 0 0.7260 4.6808 -0.5786 H 0 0 0 0 0 0 0.3295 4.4161 2.0998 H 0 0 0 0 0 0 -0.6141 3.4434 0.9734 H 0 0 0 0 0 0 -1.3049 -0.0034 -0.1304 H 0 0 0 0 0 0 -0.2914 1.0853 2.0982 H 0 0 0 0 0 0 -2.2702 -1.7513 -6.1822 H 0 0 0 0 0 0 -3.5717 -2.7388 -5.5191 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 M END > ZINC00019563 > 10_R_7_21_12_11 > 13_R_19_12_15_14 > 17_R_24_19_16_18 > 19_S_21_17_13_20 > 21_R_23_10_19_22 > 27.2347 > 0.000140031 > 1 > 10_R_7_21_12_11 > 13_R_19_12_15_14 > 17_R_24_19_16_18 > 19_S_21_17_13_20 > 21_R_23_10_19_22 > 10_R_7_21_12_11 > 13_R_19_12_15_14 > 17_R_24_19_16_18 > 19_S_21_17_13_20 > 21_R_23_10_19_22 > ZINC00019563-110 $$$$ ZINC00019685 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.5825 4.9924 -2.3591 C 0 0 0 0 0 0 -2.3906 5.1184 -1.0761 C 0 0 0 0 0 0 -2.1254 4.4328 0.0597 C 0 0 0 0 0 0 -1.0093 3.5138 0.2339 C 0 0 0 0 0 0 0.2830 3.9183 0.1328 C 0 0 0 0 0 0 1.3777 3.0734 0.3067 N 0 0 0 0 0 0 1.1425 1.6959 0.4713 C 0 0 0 0 0 0 2.0399 0.8646 0.5156 O 0 0 0 0 0 0 -0.1761 1.2851 0.5832 N 0 0 0 0 0 0 -0.3401 0.3002 0.7168 H 0 0 0 0 0 0 -1.2986 2.1024 0.4942 C 0 0 0 0 0 0 -2.4124 1.5949 0.6113 O 0 0 0 0 0 0 2.8060 3.5644 0.1163 C 0 0 2 0 0 0 3.0882 3.1958 -0.8723 H 0 0 0 0 0 0 3.7772 3.1273 1.2491 C 0 0 2 0 0 0 3.2568 2.5488 2.0125 H 0 0 0 0 0 0 4.2777 4.4522 1.8297 C 0 0 2 0 0 0 4.3833 4.3967 2.9144 H 0 0 0 0 0 0 3.2138 5.4709 1.4119 C 0 0 1 0 0 0 3.6486 6.4642 1.2904 H 0 0 0 0 0 0 2.7957 4.9637 0.1461 O 0 0 0 0 0 0 2.0432 5.5558 2.4181 C 0 0 0 0 0 0 1.1980 6.6373 2.0791 O 0 0 0 0 0 0 5.5523 4.8061 1.2805 O 0 0 0 0 0 0 4.9240 2.4485 0.7836 O 0 0 0 0 0 0 -2.9270 4.6284 1.1223 F 0 0 0 0 0 0 -3.5446 6.1011 -1.1834 C 0 0 0 0 0 0 -0.8500 4.1867 -2.3296 H 0 0 0 0 0 0 -2.2473 4.7893 -3.1991 H 0 0 0 0 0 0 -1.0544 5.9241 -2.5635 H 0 0 0 0 0 0 0.4450 4.9637 -0.0901 H 0 0 0 0 0 0 1.4763 4.6280 2.4851 H 0 0 0 0 0 0 2.4328 5.7497 3.4184 H 0 0 0 0 0 0 0.4666 6.6632 2.6793 H 0 0 0 0 0 0 5.7483 5.7032 1.5147 H 0 0 0 0 0 0 5.5619 3.1600 0.7096 H 0 0 0 0 0 0 -3.1720 7.0925 -1.4417 H 0 0 0 0 0 0 -4.2384 5.7833 -1.9620 H 0 0 0 0 0 0 -4.1078 6.1893 -0.2542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 27 37 1 0 0 0 27 38 1 0 0 0 27 39 1 0 0 0 M END > ZINC00019685 > 13_S_21_6_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 17.1873 > 9.47478e-05 > 1 > 13_S_21_6_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 13_S_21_6_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC00019685-111 $$$$ ZINC00019958 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.0045 2.4144 0.1683 C 0 0 0 0 0 0 0.5835 3.7661 0.0347 C 0 0 0 0 0 0 1.2857 5.0529 -0.0928 C 0 0 0 0 0 0 2.5111 5.1417 -0.1053 O 0 0 0 0 0 0 0.4922 6.1306 -0.1933 N 0 0 0 0 0 0 0.9576 7.0156 -0.2799 H 0 0 0 0 0 0 -0.9045 6.0396 -0.1799 C 0 0 0 0 0 0 -1.5682 4.9263 -0.0744 N 0 0 0 0 0 0 -0.7903 3.7812 0.0350 C 0 0 0 0 0 0 -1.2761 2.4870 0.1689 N 0 0 0 0 0 0 -0.1454 1.6830 0.2438 C 0 0 0 0 0 0 -0.2306 -0.0270 0.4221 Cl 0 0 0 0 0 0 -2.7186 2.0779 0.2111 C 0 0 2 0 0 0 -3.2856 2.9736 -0.0457 H 0 0 0 0 0 0 -3.0940 1.4979 1.5854 C 0 0 2 0 0 0 -2.2447 1.4918 2.2707 H 0 0 0 0 0 0 -3.5749 0.0827 1.2515 C 0 0 2 0 0 0 -2.7720 -0.6307 1.4424 H 0 0 0 0 0 0 -3.8750 0.1554 -0.2536 C 0 0 1 0 0 0 -4.8748 0.5643 -0.4163 H 0 0 0 0 0 0 -2.9134 1.0767 -0.7404 O 0 0 0 0 0 0 -3.6762 -1.1703 -0.9997 C 0 0 0 0 0 0 -4.1522 -1.0194 -2.3190 O 0 0 0 0 0 0 -4.7270 -0.2573 2.0273 O 0 0 0 0 0 0 -4.1895 2.1672 2.1738 O 0 0 0 0 0 0 -1.5295 7.2588 -0.2907 N 0 0 0 0 0 0 2.0152 2.0362 0.2040 H 0 0 0 0 0 0 -2.6255 -1.4647 -1.0079 H 0 0 0 0 0 0 -4.2384 -1.9713 -0.5191 H 0 0 0 0 0 0 -3.7173 -0.2615 -2.6876 H 0 0 0 0 0 0 -5.0110 -1.1281 1.7863 H 0 0 0 0 0 0 -4.7696 1.4380 2.4000 H 0 0 0 0 0 0 -1.0811 8.1569 -0.3662 H 0 0 0 0 0 0 -2.5375 7.3185 -0.2807 H 0 0 0 0 0 0 1 11 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 24 31 1 0 0 0 25 32 1 0 0 0 26 33 1 0 0 0 26 34 1 0 0 0 M END > ZINC00019958 > 13_S_21_10_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 3.85464 > 5.79924e-05 > 1 > 13_S_21_10_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 13_S_21_10_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC00019958-112 $$$$ ZINC00019958 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.0351 2.4499 0.0400 C 0 0 0 0 0 0 0.6064 3.8072 0.0006 C 0 0 0 0 0 0 1.3050 5.1217 -0.0353 C 0 0 0 0 0 0 2.5325 5.1417 -0.0646 O 0 0 0 0 0 0 0.5202 6.2863 -0.0266 N 0 0 0 0 0 0 -2.4622 4.9503 0.1073 H 0 0 0 0 0 0 -0.7702 6.1885 0.0085 C 0 0 0 0 0 0 -1.4578 4.9879 0.0331 N 0 0 0 0 0 0 -0.7569 3.7899 0.0204 C 0 0 0 0 0 0 -1.2488 2.4959 0.0440 N 0 0 0 0 0 0 -0.1090 1.7017 0.0799 C 0 0 0 0 0 0 -0.1833 -0.0150 0.1921 Cl 0 0 0 0 0 0 -2.6847 2.0803 0.0586 C 0 0 2 0 0 0 -3.2467 2.9465 -0.2897 H 0 0 0 0 0 0 -3.0938 1.6042 1.4555 C 0 0 2 0 0 0 -2.2561 1.6180 2.1556 H 0 0 0 0 0 0 -3.5980 0.1806 1.2051 C 0 0 2 0 0 0 -2.8150 -0.5335 1.4672 H 0 0 0 0 0 0 -3.8551 0.1485 -0.3103 C 0 0 1 0 0 0 -4.8393 0.5700 -0.5266 H 0 0 0 0 0 0 -2.8544 1.0169 -0.8203 O 0 0 0 0 0 0 -3.6803 -1.2391 -0.9514 C 0 0 0 0 0 0 -4.3630 -1.2869 -2.1885 O 0 0 0 0 0 0 -4.7772 -0.0638 1.9743 O 0 0 0 0 0 0 -4.1729 2.3566 1.9658 O 0 0 0 0 0 0 -1.5461 7.3184 0.0239 N 0 0 0 0 0 0 2.0517 2.0852 0.0517 H 0 0 0 0 0 0 -2.6232 -1.4732 -1.0869 H 0 0 0 0 0 0 -4.1026 -2.0121 -0.3086 H 0 0 0 0 0 0 -4.0397 -2.0194 -2.6922 H 0 0 0 0 0 0 -5.1122 -0.9230 1.7573 H 0 0 0 0 0 0 -4.7803 1.6681 2.2460 H 0 0 0 0 0 0 -1.1039 8.2267 0.0079 H 0 0 0 0 0 0 -2.5505 7.3702 0.0554 H 0 0 0 0 0 0 1 11 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 9 2 0 0 0 3 5 1 0 0 0 3 4 2 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 24 31 1 0 0 0 25 32 1 0 0 0 26 33 1 0 0 0 26 34 1 0 0 0 M END > ZINC00019958 > 13_S_21_10_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > -12.8709 > 0.000117989 > 1 > 13_S_21_10_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 13_S_21_10_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC00019958-113 $$$$ ZINC00019958 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.0911 2.4942 0.1300 C 0 0 0 0 0 0 0.6327 3.8481 0.0179 C 0 0 0 0 0 0 1.2181 5.1244 -0.0791 C 0 0 0 0 0 0 2.5727 5.2676 -0.0794 O 0 0 0 0 0 0 0.4312 6.2092 -0.1685 N 0 0 0 0 0 0 3.0131 4.4359 -0.0447 H 0 0 0 0 0 0 -0.8810 6.0483 -0.1690 C 0 0 0 0 0 0 -1.5914 4.9385 -0.0804 N 0 0 0 0 0 0 -0.7909 3.8397 0.0097 C 0 0 0 0 0 0 -1.1964 2.5206 0.1137 N 0 0 0 0 0 0 -0.0465 1.7359 0.1836 C 0 0 0 0 0 0 -0.1812 0.0264 0.3400 Cl 0 0 0 0 0 0 -2.6286 2.0831 0.1481 C 0 0 2 0 0 0 -3.2250 2.9607 -0.1104 H 0 0 0 0 0 0 -2.9905 1.4840 1.5148 C 0 0 2 0 0 0 -2.1171 1.3704 2.1587 H 0 0 0 0 0 0 -3.6017 0.1250 1.1480 C 0 0 2 0 0 0 -2.8759 -0.6635 1.3542 H 0 0 0 0 0 0 -3.8504 0.2254 -0.3665 C 0 0 1 0 0 0 -4.8113 0.7099 -0.5545 H 0 0 0 0 0 0 -2.8042 1.0797 -0.8003 O 0 0 0 0 0 0 -3.7354 -1.1170 -1.1098 C 0 0 0 0 0 0 -4.4145 -1.0481 -2.3479 O 0 0 0 0 0 0 -4.8038 -0.1057 1.8872 O 0 0 0 0 0 0 -3.9892 2.2237 2.1764 O 0 0 0 0 0 0 -1.6062 7.1879 -0.2708 N 0 0 0 0 0 0 2.1100 2.1413 0.1666 H 0 0 0 0 0 0 -2.6888 -1.3864 -1.2602 H 0 0 0 0 0 0 -4.1934 -1.9156 -0.5253 H 0 0 0 0 0 0 -4.1299 -1.7618 -2.8990 H 0 0 0 0 0 0 -5.2305 -0.8790 1.5451 H 0 0 0 0 0 0 -4.6555 1.5550 2.3465 H 0 0 0 0 0 0 -1.1157 8.0541 -0.1205 H 0 0 0 0 0 0 -2.5842 7.1344 -0.0393 H 0 0 0 0 0 0 1 11 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 5 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 5 7 2 0 0 0 7 26 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 24 31 1 0 0 0 25 32 1 0 0 0 26 33 1 0 0 0 26 34 1 0 0 0 M END > ZINC00019958 > 13_S_21_10_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > -84.0995 > 4.87827e-05 > 1 > 13_S_21_10_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 13_S_21_10_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC00019958-114 $$$$ ZINC00020219 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.0563 4.7754 -2.9780 C 0 0 0 0 0 0 -1.1839 3.8237 -2.6026 C 0 0 0 0 0 0 -1.0146 3.3273 -1.1785 C 0 0 2 0 0 0 -0.1451 3.8190 -0.7428 H 0 0 0 0 0 0 -0.7798 1.8070 -1.2396 C 0 0 1 0 0 0 -1.7391 1.2989 -1.3514 H 0 0 0 0 0 0 0.1437 1.4612 -2.7613 S 0 0 0 0 0 0 -0.3801 2.9913 -3.5864 C 0 0 2 0 0 0 -1.0903 2.6785 -4.3528 H 0 0 0 0 0 0 0.7743 3.6916 -4.1882 N 0 0 0 0 0 0 0.8387 3.7500 -5.5741 C 0 0 0 0 0 0 1.8446 4.3641 -6.2355 C 0 0 0 0 0 0 2.8736 4.9692 -5.4252 C 0 0 0 0 0 0 2.8203 4.9129 -4.1154 N 0 0 0 0 0 0 1.8108 4.2902 -3.4314 C 0 0 0 0 0 0 1.8219 4.2576 -2.2045 O 0 0 0 0 0 0 3.9143 5.6050 -5.9735 N 0 0 0 0 0 0 -0.0384 1.2625 -0.0070 C 0 0 0 0 0 0 -0.8330 1.4107 1.1591 O 0 0 0 0 0 0 -2.1423 3.6099 -0.3688 O 0 0 0 0 0 0 -2.6533 5.2967 -2.2437 H 0 0 0 0 0 0 -2.1799 5.0482 -4.0141 H 0 0 0 0 0 0 0.0634 3.2907 -6.1690 H 0 0 0 0 0 0 1.8446 4.3807 -7.3155 H 0 0 0 0 0 0 4.0272 5.6838 -6.9712 H 0 0 0 0 0 0 4.5968 6.0026 -5.3442 H 0 0 0 0 0 0 0.1898 0.2050 -0.1461 H 0 0 0 0 0 0 0.9130 1.7811 0.1247 H 0 0 0 0 0 0 -0.3505 1.0616 1.8958 H 0 0 0 0 0 0 -2.0365 3.0782 0.4150 H 0 0 0 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 18 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00020219 > 3_R_20_5_2_4 > 5_S_7_3_18_6 > 8_S_7_10_2_9 > -2.14489 > 0.000117708 > 1 > 3_R_20_5_2_4 > 5_S_7_3_18_6 > 8_S_7_10_2_9 > 3_R_20_5_2_4 > 5_S_7_3_18_6 > 8_S_7_10_2_9 > ZINC00020219-115 $$$$ ZINC00020406 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.4200 -0.9427 -0.3165 C 0 0 0 0 0 0 -0.0138 -0.4306 -0.3240 C 0 0 0 0 0 0 -0.9329 -1.2257 -0.4973 O 0 0 0 0 0 0 -0.1626 0.8942 -0.1516 N 0 0 0 0 0 0 -1.3557 1.6664 -0.1024 C 0 0 0 0 0 0 -1.2364 3.0576 -0.3011 C 0 0 0 0 0 0 -2.3695 3.8923 -0.2486 C 0 0 0 0 0 0 -3.6497 3.3473 0.0153 C 0 0 0 0 0 0 -3.7635 1.9599 0.2249 C 0 0 0 0 0 0 -2.6328 1.1233 0.1713 C 0 0 0 0 0 0 -4.8111 4.0839 0.0859 O 0 0 0 0 0 0 -4.7349 5.4894 -0.1095 C 0 0 0 0 0 0 -6.0991 6.1332 0.0340 C 0 0 0 0 0 0 -6.7617 6.2366 1.2973 C 0 0 0 0 0 0 -7.9565 6.8083 1.0786 N 0 3 0 0 0 0 -8.0910 7.0899 -0.2636 O 0 0 0 0 0 0 -6.9058 6.6560 -0.9064 N 0 0 0 0 0 0 -8.8588 7.0598 1.9663 O 0 5 0 0 0 0 -6.2321 5.8003 2.6431 C 0 0 0 0 0 0 -5.0641 5.4708 2.8242 O 0 0 0 0 0 0 -7.0982 5.7916 3.6518 N 0 0 0 0 0 0 1.9113 -0.6962 0.6246 H 0 0 0 0 0 0 1.4351 -2.0269 -0.4323 H 0 0 0 0 0 0 1.9873 -0.5064 -1.1385 H 0 0 0 0 0 0 0.6954 1.4170 -0.0901 H 0 0 0 0 0 0 -0.2723 3.5007 -0.5027 H 0 0 0 0 0 0 -2.2259 4.9487 -0.4129 H 0 0 0 0 0 0 -4.7319 1.5297 0.4338 H 0 0 0 0 0 0 -2.7715 0.0680 0.3524 H 0 0 0 0 0 0 -4.0336 5.9578 0.5816 H 0 0 0 0 0 0 -4.3752 5.6936 -1.1190 H 0 0 0 0 0 0 -8.0352 6.1460 3.4548 H 0 0 0 0 0 0 -6.8058 5.5141 4.5732 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M CHG 2 15 1 18 -1 M END > ZINC00020406 > -6.59201 > 4.69894e-05 > 1 > ZINC00020406-116 $$$$ ZINC00020531 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.7321 4.1643 -2.4915 C 0 0 0 0 0 0 -0.9595 3.3863 -1.6067 C 0 0 0 0 0 0 -1.1790 1.9980 -1.5261 C 0 0 0 0 0 0 -2.1608 1.3791 -2.3239 C 0 0 0 0 0 0 -2.9321 2.1586 -3.2089 C 0 0 0 0 0 0 -2.7177 3.5500 -3.2915 C 0 0 0 0 0 0 -3.4527 4.2893 -4.1296 N 0 0 0 0 0 0 -0.2196 1.0250 -0.3690 S 0 0 0 0 0 0 -0.6251 -0.3837 -0.4796 O 0 0 0 0 0 0 1.1871 1.4263 -0.5043 O 0 0 0 0 0 0 -0.7451 1.6032 1.1528 N 0 0 2 0 0 0 -2.0896 1.2882 1.6502 C 0 0 2 0 0 0 -2.4460 0.3727 1.1752 H 0 0 0 0 0 0 -3.0310 2.4530 1.2923 C 0 0 0 0 0 0 -2.3664 3.6593 1.6557 O 0 0 0 0 0 0 -2.6993 4.1700 2.9102 C 0 0 0 0 0 0 -2.7655 3.2185 3.9277 O 0 0 0 0 0 0 -1.6770 2.3085 3.9904 C 0 0 0 0 0 0 -2.0447 1.0528 3.1737 C 0 0 2 0 0 0 -3.0365 0.7302 3.4949 H 0 0 0 0 0 0 -1.1708 -0.0173 3.4755 O 0 0 0 0 0 0 -1.5608 5.2296 -2.5465 H 0 0 0 0 0 0 -0.2011 3.8430 -0.9884 H 0 0 0 0 0 0 -2.3184 0.3129 -2.2509 H 0 0 0 0 0 0 -3.6850 1.6784 -3.8170 H 0 0 0 0 0 0 -3.2119 5.2527 -4.3146 H 0 0 0 0 0 0 -4.0496 3.8507 -4.8165 H 0 0 0 0 0 0 -0.5248 2.5892 1.2714 H 0 0 0 0 0 0 -3.2153 2.4733 0.2194 H 0 0 0 0 0 0 -4.0102 2.3533 1.7649 H 0 0 0 0 0 0 -3.6715 4.6622 2.8462 H 0 0 0 0 0 0 -1.9623 4.9300 3.1764 H 0 0 0 0 0 0 -1.5530 2.0324 5.0377 H 0 0 0 0 0 0 -0.7347 2.7589 3.6728 H 0 0 0 0 0 0 -1.1436 -0.1377 4.4110 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 M END > ZINC00020531 > 12_R_11_19_14_13 > 19_R_21_18_12_20 > -19.4832 > 5.17173e-05 > 1 > 11_S_8_12_28 > 12_R_11_19_14_13 > 19_R_21_18_12_20 > 11_S_8_12_28 > 12_R_11_19_14_13 > 19_R_21_18_12_20 > ZINC00020531-117 $$$$ ZINC00020947 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.2541 1.1463 1.4453 C 0 0 0 0 0 0 0.2541 1.6110 0.0100 C 0 0 1 0 0 0 0.2800 0.8295 -0.7480 H 0 0 0 0 0 0 -1.0290 1.6578 0.8301 C 0 0 1 0 0 0 -2.1228 0.6596 0.4657 C 0 0 0 0 0 0 -2.9352 0.3264 1.6184 N 0 0 0 0 0 0 -4.0201 -0.4610 1.6513 C 0 0 0 0 0 0 -4.8095 -0.4919 2.8143 C 0 0 0 0 0 0 -5.9382 -1.3418 2.7533 C 0 0 0 0 0 0 -6.2217 -2.0692 1.6609 N 0 0 0 0 0 0 -5.3922 -1.9379 0.6485 C 0 0 0 0 0 0 -4.3097 -1.1916 0.5673 N 0 0 0 0 0 0 -5.6885 -2.6721 -0.4542 N 0 0 0 0 0 0 -6.9836 -1.4808 4.1239 Cl 0 0 0 0 0 0 -4.4858 0.2328 3.9107 N 0 0 0 0 0 0 -1.6099 2.9942 1.3034 C 0 0 0 0 0 0 -2.0972 2.8973 2.6329 O 0 0 0 0 0 0 1.0436 2.8429 -0.3907 C 0 0 0 0 0 0 2.2884 2.4397 -0.9184 O 0 0 0 0 0 0 0.3326 0.0765 1.6274 H 0 0 0 0 0 0 0.7377 1.7769 2.1883 H 0 0 0 0 0 0 -2.7544 1.0741 -0.3211 H 0 0 0 0 0 0 -1.6776 -0.2551 0.0716 H 0 0 0 0 0 0 -2.8966 1.0197 2.3603 H 0 0 0 0 0 0 -6.3572 -3.4156 -0.3423 H 0 0 0 0 0 0 -4.9592 -2.7725 -1.1404 H 0 0 0 0 0 0 -3.5144 0.4900 4.0298 H 0 0 0 0 0 0 -4.9694 0.0225 4.7743 H 0 0 0 0 0 0 -0.8547 3.7778 1.2794 H 0 0 0 0 0 0 -2.4135 3.3028 0.6327 H 0 0 0 0 0 0 -2.4548 3.7358 2.8899 H 0 0 0 0 0 0 0.4879 3.4034 -1.1436 H 0 0 0 0 0 0 1.2116 3.4936 0.4681 H 0 0 0 0 0 0 2.7940 3.2055 -1.1475 H 0 0 0 0 0 0 1 4 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00020947 > 2_S_18_4_1_3 > 4_R_16_5_2_1 > -111.456 > 9.37168e-05 > 1 > 2_S_18_4_1_3 > 4_R_16_5_2_1 > 2_S_18_4_1_3 > 4_R_16_5_2_1 > ZINC00020947-118 $$$$ ZINC00021178 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.7858 -3.9393 -2.5566 C 0 0 0 0 0 0 4.7685 -3.8919 -1.4239 C 0 0 0 0 0 0 4.3874 -2.4156 -1.3391 C 0 0 2 0 0 0 3.6268 -2.1869 -2.0889 H 0 0 0 0 0 0 5.6009 -1.7739 -1.7010 O 0 0 0 0 0 0 6.1247 -2.4703 -2.8220 C 0 0 0 0 0 0 3.9122 -1.9650 0.0493 C 0 0 0 0 0 0 3.5574 -0.5557 0.0653 N 0 0 0 0 0 0 2.2787 -0.0391 0.0618 C 0 0 0 0 0 0 2.4160 1.3382 0.1011 C 0 0 0 0 0 0 1.2341 2.1519 0.1086 C 0 0 0 0 0 0 1.1310 3.3760 0.1386 O 0 0 0 0 0 0 0.0627 1.3956 0.0742 N 0 0 0 0 0 0 -0.7690 1.9611 0.0806 H 0 0 0 0 0 0 0.0284 0.0093 0.0353 C 0 0 0 0 0 0 1.1044 -0.7481 0.0263 N 0 0 0 0 0 0 -1.1577 -0.6001 0.0052 N 0 0 0 0 0 0 3.7638 1.6987 0.1251 N 0 0 0 0 0 0 4.3608 0.5503 0.0939 C 0 0 0 0 0 0 5.7338 0.4972 0.0753 N 0 0 0 0 0 0 5.3778 -4.4101 -3.4517 H 0 0 0 0 0 0 6.6703 -4.5017 -2.2554 H 0 0 0 0 0 0 5.2430 -4.2133 -0.4957 H 0 0 0 0 0 0 3.9052 -4.5345 -1.5991 H 0 0 0 0 0 0 5.6289 -2.1177 -3.7279 H 0 0 0 0 0 0 7.1958 -2.2979 -2.9316 H 0 0 0 0 0 0 4.6920 -2.1275 0.7942 H 0 0 0 0 0 0 3.0528 -2.5565 0.3659 H 0 0 0 0 0 0 -2.0328 -0.1008 0.0129 H 0 0 0 0 0 0 -1.1589 -1.6100 -0.0187 H 0 0 0 0 0 0 6.2052 1.3629 -0.1337 H 0 0 0 0 0 0 6.1157 -0.3281 -0.3742 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00021178 > 3_S_5_7_2_4 > -51.5352 > 8.65652e-05 > 1 > 3_S_5_7_2_4 > 3_S_5_7_2_4 > ZINC00021178-119 $$$$ ZINC00021948 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 5.1847 0.9999 2.5224 C 0 0 0 0 0 0 5.7362 0.4177 3.6134 C 0 0 0 0 0 0 5.0337 0.4471 4.8967 C 0 0 0 0 0 0 5.4300 -0.0354 5.9564 O 0 0 0 0 0 0 3.8016 1.0950 4.8622 N 0 0 0 0 0 0 3.2797 1.1219 5.7228 H 0 0 0 0 0 0 3.2224 1.6893 3.7492 C 0 0 0 0 0 0 2.1191 2.2119 3.8593 O 0 0 0 0 0 0 3.9564 1.6515 2.5410 N 0 0 0 0 0 0 3.3652 2.2225 1.3326 C 0 0 2 0 0 0 4.0397 1.9934 0.5038 H 0 0 0 0 0 0 3.1605 3.7593 1.4247 C 0 0 0 0 0 0 2.5833 4.2322 0.0886 C 0 0 1 0 0 0 3.2992 4.0324 -0.7119 H 0 0 0 0 0 0 1.2754 3.4784 -0.1705 C 0 0 2 0 0 0 0.5329 3.7321 0.5895 H 0 0 0 0 0 0 1.5369 1.9540 -0.1751 C 0 0 1 0 0 0 2.1927 1.6935 -1.0084 H 0 0 0 0 0 0 2.1547 1.5808 1.0589 O 0 0 0 0 0 0 0.2449 1.1328 -0.2583 C 0 0 0 0 0 0 0.5970 -0.2344 -0.3310 O 0 0 0 0 0 0 0.8412 3.9471 -1.4229 O 0 0 0 0 0 0 2.2922 5.6237 0.0986 O 0 0 0 0 0 0 6.9339 -0.1810 3.4990 F 0 0 0 0 0 0 5.7481 0.9452 1.6028 H 0 0 0 0 0 0 2.4776 4.0116 2.2348 H 0 0 0 0 0 0 4.1190 4.2336 1.6352 H 0 0 0 0 0 0 -0.3254 1.4039 -1.1482 H 0 0 0 0 0 0 -0.3932 1.3120 0.6082 H 0 0 0 0 0 0 1.1099 -0.4262 0.4424 H 0 0 0 0 0 0 0.9368 4.8927 -1.3651 H 0 0 0 0 0 0 3.0897 6.1148 0.2374 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 M END > ZINC00021948 > 10_S_19_9_12_11 > 13_S_23_15_12_14 > 15_R_22_17_13_16 > 17_S_19_15_20_18 > -7.21646 > 0.000121093 > 1 > 10_S_19_9_12_11 > 13_S_23_15_12_14 > 15_R_22_17_13_16 > 17_S_19_15_20_18 > 10_S_19_9_12_11 > 13_S_23_15_12_14 > 15_R_22_17_13_16 > 17_S_19_15_20_18 > ZINC00021948-120 $$$$ ZINC00022171 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.3610 7.6393 2.9262 C 0 0 0 0 0 0 3.4237 7.1431 1.4737 C 0 0 0 0 0 0 4.7997 7.4565 0.8622 C 0 0 0 0 0 0 3.0703 5.6440 1.3967 C 0 0 0 0 0 0 2.8566 5.1181 -0.0344 C 0 0 0 0 0 0 2.4453 3.7238 -0.0345 N 0 0 0 0 0 0 1.1445 3.2665 0.0281 C 0 0 0 0 0 0 1.2157 1.8843 0.0008 C 0 0 0 0 0 0 -0.0021 1.1271 0.0547 C 0 0 0 0 0 0 -0.1626 -0.0911 0.0425 O 0 0 0 0 0 0 -1.1344 1.9380 0.1315 N 0 0 0 0 0 0 -1.9916 1.4132 0.1699 H 0 0 0 0 0 0 -1.1021 3.3248 0.1542 C 0 0 0 0 0 0 0.0074 4.0302 0.1048 N 0 0 0 0 0 0 -2.2551 3.9908 0.2304 N 0 0 0 0 0 0 2.5430 1.4611 -0.0777 N 0 0 0 0 0 0 3.1944 2.5794 -0.0916 C 0 0 0 0 0 0 4.5701 2.5589 -0.1547 N 0 0 0 0 0 0 4.0880 7.1239 3.5549 H 0 0 0 0 0 0 3.5674 8.7083 2.9883 H 0 0 0 0 0 0 2.3734 7.4742 3.3582 H 0 0 0 0 0 0 2.6710 7.6977 0.9108 H 0 0 0 0 0 0 4.8335 7.2240 -0.2018 H 0 0 0 0 0 0 5.0401 8.5155 0.9619 H 0 0 0 0 0 0 5.5921 6.8913 1.3541 H 0 0 0 0 0 0 2.1521 5.4705 1.9607 H 0 0 0 0 0 0 3.8419 5.0552 1.8951 H 0 0 0 0 0 0 3.7662 5.2040 -0.6276 H 0 0 0 0 0 0 2.0961 5.7066 -0.5492 H 0 0 0 0 0 0 -2.2048 4.9998 0.2460 H 0 0 0 0 0 0 -3.1528 3.5356 0.2720 H 0 0 0 0 0 0 5.1226 3.4003 -0.1212 H 0 0 0 0 0 0 5.0558 1.6747 -0.1670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 17 1 0 0 0 6 7 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC00022171 > -48.1363 > 8.0146e-05 > 1 > ZINC00022171-121 $$$$ ZINC00022172 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.6515 -0.5925 2.3242 C 0 0 0 0 0 0 -1.8682 -1.1060 3.7601 C 0 0 0 0 0 0 -2.2966 -2.5710 3.7756 C 0 0 0 0 0 0 -1.7913 -3.3843 4.5437 O 0 0 0 0 0 0 -3.4083 -2.9660 2.8069 C 0 0 0 0 0 0 -3.1449 -2.4144 1.3937 C 0 0 0 0 0 0 -2.8446 -0.9010 1.3896 C 0 0 0 0 0 0 -2.6312 -0.3849 -0.0504 C 0 0 0 0 0 0 -2.3385 1.0390 -0.1025 N 0 0 0 0 0 0 -3.2659 2.0512 0.0374 C 0 0 0 0 0 0 -2.5669 3.2400 -0.0782 C 0 0 0 0 0 0 -3.2838 4.4781 0.0324 C 0 0 0 0 0 0 -2.8628 5.6301 -0.0374 O 0 0 0 0 0 0 -4.6485 4.2890 0.2503 N 0 0 0 0 0 0 -5.1568 5.1536 0.3279 H 0 0 0 0 0 0 -5.2593 3.0474 0.3512 C 0 0 0 0 0 0 -4.6129 1.9055 0.2527 N 0 0 0 0 0 0 -6.5757 2.9975 0.5599 N 0 0 0 0 0 0 -1.2107 2.9938 -0.2936 N 0 0 0 0 0 0 -1.1555 1.7009 -0.2982 C 0 0 0 0 0 0 0.0602 1.0802 -0.4833 N 0 0 0 0 0 0 -0.7406 -1.0338 1.9172 H 0 0 0 0 0 0 -1.4718 0.4819 2.3690 H 0 0 0 0 0 0 -2.6437 -0.5215 4.2547 H 0 0 0 0 0 0 -0.9574 -0.9910 4.3481 H 0 0 0 0 0 0 -4.3497 -2.5771 3.1943 H 0 0 0 0 0 0 -3.4953 -4.0524 2.7836 H 0 0 0 0 0 0 -4.0117 -2.6212 0.7651 H 0 0 0 0 0 0 -2.3104 -2.9579 0.9476 H 0 0 0 0 0 0 -3.7209 -0.3883 1.7918 H 0 0 0 0 0 0 -3.5209 -0.5685 -0.6547 H 0 0 0 0 0 0 -1.8191 -0.9268 -0.5356 H 0 0 0 0 0 0 -7.1506 3.8204 0.6465 H 0 0 0 0 0 0 -7.0007 2.0832 0.6242 H 0 0 0 0 0 0 0.1632 0.0786 -0.4921 H 0 0 0 0 0 0 0.8888 1.6397 -0.6208 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00022172 > -53.6706 > 0.000117723 > 1 > ZINC00022172-122 $$$$ ZINC00022193 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.0392 3.7119 -4.1218 C 0 0 0 0 0 0 -0.7456 2.8404 -3.0989 C 0 0 0 0 0 0 -0.1238 2.3504 -1.9958 C 0 0 0 0 0 0 -0.7627 1.5567 -1.0518 N 0 0 0 0 0 0 -2.1162 1.2316 -1.2245 C 0 0 0 0 0 0 -2.7305 0.5432 -0.4154 O 0 0 0 0 0 0 -2.7481 1.7302 -2.3511 N 0 0 0 0 0 0 -3.7202 1.5033 -2.4796 H 0 0 0 0 0 0 -2.1578 2.5263 -3.3254 C 0 0 0 0 0 0 -2.8295 2.9035 -4.2833 O 0 0 0 0 0 0 -0.0640 1.0107 0.1723 C 0 0 2 0 0 0 -0.2104 -0.0724 0.1400 H 0 0 0 0 0 0 -0.5577 1.6277 1.4836 C 0 0 1 0 0 0 -1.4714 1.1438 1.8282 H 0 0 0 0 0 0 0.6452 1.3586 2.3711 C 0 0 2 0 0 0 0.7012 2.0702 3.1965 H 0 0 0 0 0 0 1.8431 1.4847 1.4043 C 0 0 1 0 0 0 2.5905 0.7198 1.6232 H 0 0 0 0 0 0 1.3008 1.2890 0.0972 O 0 0 0 0 0 0 2.5020 2.8800 1.4190 C 0 0 0 0 0 0 3.8020 2.7971 0.8716 O 0 0 0 0 0 0 0.5809 0.0498 2.9250 O 0 0 0 0 0 0 -0.7971 3.0764 1.3598 C 0 0 0 0 0 0 -0.9728 4.2193 1.2779 N 0 0 0 0 0 0 -0.5341 4.6811 -4.1926 H 0 0 0 0 0 0 1.0058 3.8813 -3.8637 H 0 0 0 0 0 0 -0.0755 3.2410 -5.1048 H 0 0 0 0 0 0 0.9175 2.6020 -1.8560 H 0 0 0 0 0 0 1.9063 3.6087 0.8668 H 0 0 0 0 0 0 2.5994 3.2501 2.4405 H 0 0 0 0 0 0 4.1396 3.6713 0.7404 H 0 0 0 0 0 0 1.3708 -0.1242 3.4198 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 24 3 0 0 0 M END > ZINC00022193 > 11_S_19_4_13_12 > 13_R_11_15_23_14 > 15_R_22_17_13_16 > 17_S_19_15_20_18 > 2.91814 > 7.73522e-05 > 1 > 11_S_19_4_13_12 > 13_R_11_15_23_14 > 15_R_22_17_13_16 > 17_S_19_15_20_18 > 11_S_19_4_13_12 > 13_R_11_15_23_14 > 15_R_22_17_13_16 > 17_S_19_15_20_18 > ZINC00022193-123 $$$$ ZINC00022748 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -8.5701 2.3860 0.0804 C 0 0 0 0 0 0 -7.4754 1.3165 0.0425 C 0 0 0 0 0 0 -6.2067 1.9479 0.0502 O 0 0 0 0 0 0 -5.1015 1.1927 0.0206 C 0 0 0 0 0 0 -5.0780 -0.0378 -0.0133 O 0 0 0 0 0 0 -3.8278 2.0322 0.0340 C 0 0 0 0 0 0 -2.5392 1.1820 -0.0066 C 0 0 0 0 0 0 -1.2566 2.0015 0.0060 C 0 0 0 0 0 0 0.0443 1.2186 -0.0512 C 0 0 0 0 0 0 0.0743 -0.0162 -0.0989 O 0 0 0 0 0 0 1.1563 1.9969 -0.0381 N 0 0 0 0 0 0 1.0995 3.4048 0.0148 C 0 0 0 0 0 0 -0.0214 4.0617 0.0715 N 0 0 0 0 0 0 -1.2779 3.2850 0.0651 N 0 0 0 0 0 0 2.3277 4.0223 -0.0012 N 0 0 0 0 0 0 2.4047 1.3485 -0.0557 N 0 0 0 0 0 0 -8.4885 2.9979 0.9790 H 0 0 0 0 0 0 -8.5020 3.0467 -0.7841 H 0 0 0 0 0 0 -9.5593 1.9285 0.0754 H 0 0 0 0 0 0 -7.5786 0.7032 -0.8540 H 0 0 0 0 0 0 -7.5651 0.6546 0.9052 H 0 0 0 0 0 0 -3.8380 2.6536 0.9298 H 0 0 0 0 0 0 -3.8560 2.7096 -0.8197 H 0 0 0 0 0 0 -2.5386 0.5567 -0.9005 H 0 0 0 0 0 0 -2.5194 0.5008 0.8453 H 0 0 0 0 0 0 3.1812 3.5033 -0.1367 H 0 0 0 0 0 0 2.4333 5.0241 -0.0113 H 0 0 0 0 0 0 2.7332 1.2680 0.9040 H 0 0 0 0 0 0 2.2429 0.4007 -0.3978 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 14 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 M END > ZINC00022748 > 0.562868 > 0.000132507 > 1 > ZINC00022748-124 $$$$ ZINC00022751 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.9326 2.7464 5.8665 C 0 0 0 0 0 0 3.3379 3.2960 4.7843 C 0 0 0 0 0 0 1.9692 3.5070 4.7184 N 0 0 0 0 0 0 1.1542 3.1385 5.8090 C 0 0 0 0 0 0 -0.0613 3.3039 5.7782 O 0 0 0 0 0 0 1.7697 2.5806 6.8964 N 0 0 0 0 0 0 3.0661 2.3829 6.9636 C 0 0 0 0 0 0 3.5475 1.8329 8.0833 N 0 0 0 0 0 0 1.3980 4.1221 3.5127 C 0 0 0 0 0 0 0.6007 3.1019 2.6703 C 0 0 0 0 0 0 0.5509 3.4629 1.2512 N 0 0 0 0 0 0 1.2241 2.6089 0.2737 C 0 0 2 0 0 0 2.2101 2.3365 0.6525 H 0 0 0 0 0 0 1.4556 3.6296 -1.2095 S 0 0 0 0 0 0 0.0870 4.7088 -0.7401 C 0 0 0 0 0 0 -0.0925 4.5353 0.7587 C 0 0 0 0 0 0 -0.7309 5.3443 1.4300 O 0 0 0 0 0 0 0.4126 1.3264 -0.0162 C 0 0 0 0 0 0 -0.8203 1.6204 -0.6499 O 0 0 0 0 0 0 5.0031 2.6027 5.8746 H 0 0 0 0 0 0 3.9648 3.5759 3.9507 H 0 0 0 0 0 0 4.5317 1.6653 8.2166 H 0 0 0 0 0 0 2.8835 1.6111 8.8113 H 0 0 0 0 0 0 2.1874 4.5727 2.9094 H 0 0 0 0 0 0 0.7495 4.9541 3.7971 H 0 0 0 0 0 0 -0.4167 3.0114 3.0564 H 0 0 0 0 0 0 1.0477 2.1127 2.7708 H 0 0 0 0 0 0 -0.8267 4.3993 -1.2477 H 0 0 0 0 0 0 0.2985 5.7464 -0.9965 H 0 0 0 0 0 0 0.2255 0.7675 0.9017 H 0 0 0 0 0 0 0.9893 0.6719 -0.6712 H 0 0 0 0 0 0 -1.2624 0.8112 -0.8608 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00022751 > 12_R_14_11_18_13 > -15.7905 > 9.95152e-05 > 1 > 12_R_14_11_18_13 > 12_R_14_11_18_13 > ZINC00022751-125 $$$$ ZINC00022952 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -1.5494 3.2805 -0.2360 C 0 0 0 0 0 0 -2.8214 3.5579 -0.1900 N 0 0 0 0 0 0 -3.4435 2.3168 -0.0507 C 0 0 0 0 0 0 -4.8366 1.9773 0.0518 C 0 0 0 0 0 0 -5.8211 2.7132 0.0416 O 0 0 0 0 0 0 -5.0452 0.6048 0.1806 N 0 0 0 0 0 0 -6.0179 0.3598 0.2512 H 0 0 0 0 0 0 -4.0291 -0.3380 0.2097 C 0 0 0 0 0 0 -2.7517 -0.0372 0.1192 N 0 0 0 0 0 0 -2.5008 1.3060 -0.0128 C 0 0 0 0 0 0 -1.2753 1.9391 -0.1253 N 0 0 0 0 0 0 -0.0822 1.1862 -0.1176 C 0 0 0 0 0 0 1.1078 1.8036 -0.0502 C 0 0 0 0 0 0 2.5760 1.6641 -0.0353 C 0 0 0 0 0 0 1.8639 3.0672 0.0403 C 0 0 2 0 0 0 1.9224 3.6973 -0.8457 H 0 0 0 0 0 0 1.7997 3.8313 1.3471 C 0 0 0 0 0 0 2.7512 4.8715 1.3153 O 0 0 0 0 0 0 -4.3537 -1.6254 0.3369 N 0 0 0 0 0 0 -0.7965 4.0453 -0.3645 H 0 0 0 0 0 0 -0.1927 0.1133 -0.1725 H 0 0 0 0 0 0 3.0833 1.3223 0.8645 H 0 0 0 0 0 0 3.1096 1.4398 -0.9565 H 0 0 0 0 0 0 0.8031 4.2524 1.4833 H 0 0 0 0 0 0 1.9967 3.1634 2.1874 H 0 0 0 0 0 0 2.7412 5.3278 2.1443 H 0 0 0 0 0 0 -5.3049 -1.9491 0.4094 H 0 0 0 0 0 0 -3.5953 -2.2926 0.3528 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 M END > ZINC00022952 > 15_S_17_13_14_16 > 0.644243 > 5.7928e-05 > 1 > 15_S_17_13_14_16 > 15_S_17_13_14_16 > ZINC00022952-126 $$$$ ZINC00023132 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 0.2484 0.7516 0.3404 C 0 0 0 0 0 0 -0.5562 1.4610 1.4201 C 0 0 0 0 0 0 -0.2113 1.4546 2.7408 C 0 0 0 0 0 0 -0.9763 2.1109 3.6812 N 0 0 0 0 0 0 -0.7673 2.0613 4.6647 H 0 0 0 0 0 0 -2.1230 2.8155 3.3398 C 0 0 0 0 0 0 -2.7945 3.3914 4.1870 O 0 0 0 0 0 0 -2.4664 2.8296 1.9994 N 0 0 0 0 0 0 -3.2965 3.3336 1.7329 H 0 0 0 0 0 0 -1.7585 2.1901 0.9858 C 0 0 0 0 0 0 -2.1685 2.2743 -0.1709 O 0 0 0 0 0 0 0.9073 0.7856 3.2066 N 0 0 0 0 0 0 1.8517 1.2668 4.1975 C 0 0 0 0 0 0 3.1672 1.6258 3.4934 C 0 0 1 0 0 0 3.0141 2.4615 2.8075 H 0 0 0 0 0 0 4.3227 1.9476 4.4524 C 0 0 0 0 0 0 5.5211 2.0040 3.6919 O 0 0 0 0 0 0 3.5952 0.5063 2.7499 O 0 0 0 0 0 0 -0.3600 -0.0250 -0.1232 H 0 0 0 0 0 0 1.1590 0.2873 0.7152 H 0 0 0 0 0 0 0.5354 1.4622 -0.4351 H 0 0 0 0 0 0 1.4342 0.2691 2.5049 H 0 0 0 0 0 0 1.4598 2.1345 4.7289 H 0 0 0 0 0 0 2.0146 0.4795 4.9347 H 0 0 0 0 0 0 4.1497 2.8979 4.9602 H 0 0 0 0 0 0 4.4188 1.1772 5.2198 H 0 0 0 0 0 0 6.2392 2.2301 4.2667 H 0 0 0 0 0 0 4.5257 0.6760 2.6220 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC00023132 > 14_S_18_16_13_15 > -33.8031 > 0.000116749 > 1 > 14_S_18_16_13_15 > 14_S_18_16_13_15 > ZINC00023132-127 $$$$ ZINC00023158 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.2860 3.2731 3.1131 C 0 0 0 0 0 0 0.1593 2.8237 1.9194 C 0 0 0 0 0 0 -0.6249 2.0371 1.0846 N 0 0 0 0 0 0 -1.9560 1.7488 1.4518 C 0 0 0 0 0 0 -2.6953 1.1084 0.7092 O 0 0 0 0 0 0 -2.3903 2.2060 2.6648 N 0 0 0 0 0 0 -1.6389 2.9190 3.4731 C 0 0 0 0 0 0 -2.1780 3.3077 4.6342 N 0 0 0 0 0 0 -0.1484 1.5601 -0.2711 C 0 0 2 0 0 0 -0.8147 2.0337 -0.9961 H 0 0 0 0 0 0 -0.1389 0.0243 -0.3559 C 0 0 0 0 0 0 1.2009 -0.2878 -0.9905 C 0 0 2 0 0 0 1.5974 -1.2355 -0.6228 H 0 0 0 0 0 0 2.0901 0.9026 -0.5569 C 0 0 1 0 0 0 1.1685 1.9900 -0.4780 O 0 0 0 0 0 0 2.6668 0.6436 0.8622 C 0 0 0 0 0 0 3.4462 1.7333 1.3152 O 0 0 0 0 0 0 3.1925 1.2344 -1.5925 C 0 0 0 0 0 0 3.9535 2.2695 -1.2249 F 0 0 0 0 0 0 1.0651 -0.4051 -2.4002 O 0 0 0 0 0 0 0.3674 3.8654 3.7369 H 0 0 0 0 0 0 1.1631 3.1010 1.6365 H 0 0 0 0 0 0 -3.1318 3.0339 4.8173 H 0 0 0 0 0 0 -1.6602 3.8602 5.2981 H 0 0 0 0 0 0 -0.1823 -0.3945 0.6505 H 0 0 0 0 0 0 -1.0031 -0.3405 -0.9121 H 0 0 0 0 0 0 1.8822 0.4441 1.5925 H 0 0 0 0 0 0 3.3065 -0.2396 0.8425 H 0 0 0 0 0 0 3.7842 2.1728 0.5389 H 0 0 0 0 0 0 3.8535 0.3821 -1.7483 H 0 0 0 0 0 0 2.7594 1.4968 -2.5582 H 0 0 0 0 0 0 0.4919 -1.1319 -2.6006 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00023158 > 9_S_15_3_11_10 > 12_R_20_14_11_13 > 14_S_15_18_12_16 > 3.91806 > 9.23648e-05 > 1 > 9_S_15_3_11_10 > 12_R_20_14_11_13 > 14_S_15_18_12_16 > 9_S_15_3_11_10 > 12_R_20_14_11_13 > 14_S_15_18_12_16 > ZINC00023158-128 $$$$ ZINC00023263 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.1483 8.0873 0.1942 C 0 0 0 0 0 0 -1.5529 8.6219 0.2847 C 0 0 0 0 0 0 -1.3234 7.1412 0.0540 C 0 0 0 0 0 0 -1.6333 6.1653 1.1791 C 0 0 0 0 0 0 -3.0639 6.0886 1.4505 N 0 0 0 0 0 0 -3.9461 5.0636 1.1522 C 0 0 0 0 0 0 -5.2645 5.1322 1.4369 C 0 0 0 0 0 0 -6.1446 4.0158 1.0763 C 0 0 0 0 0 0 -7.3511 3.9893 1.3211 O 0 0 0 0 0 0 -5.5291 2.9888 0.4568 N 0 0 0 0 0 0 -6.1188 2.2171 0.2035 H 0 0 0 0 0 0 -4.1596 2.9665 0.1852 C 0 0 0 0 0 0 -3.3902 3.9529 0.5124 N 0 0 0 0 0 0 -3.7233 1.8239 -0.4451 N 0 0 0 0 0 0 -5.8446 6.1953 2.0908 N 0 0 0 0 0 0 -1.6020 6.5340 -1.3140 C 0 0 0 0 0 0 -0.5210 5.7127 -1.7136 O 0 0 0 0 0 0 0.4354 8.0364 1.1108 H 0 0 0 0 0 0 0.4224 8.3092 -0.7056 H 0 0 0 0 0 0 -1.9185 9.2168 -0.5497 H 0 0 0 0 0 0 -1.9071 8.9327 1.2653 H 0 0 0 0 0 0 -1.1322 6.4939 2.0895 H 0 0 0 0 0 0 -1.2149 5.1875 0.9362 H 0 0 0 0 0 0 -3.4999 6.9568 1.7235 H 0 0 0 0 0 0 -4.2882 1.0301 -0.6989 H 0 0 0 0 0 0 -2.7452 1.7018 -0.6648 H 0 0 0 0 0 0 -6.8184 6.0033 2.2960 H 0 0 0 0 0 0 -5.3378 6.5164 2.8992 H 0 0 0 0 0 0 -2.5276 5.9572 -1.2871 H 0 0 0 0 0 0 -1.7386 7.3248 -2.0523 H 0 0 0 0 0 0 -0.7849 5.2246 -2.4785 H 0 0 0 0 0 0 1 3 1 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC00023263 > -36.5479 > 0.000198386 > 1 > ZINC00023263-129 $$$$ ZINC00023263 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.0628 7.7770 0.6266 C 0 0 0 0 0 0 -1.3946 8.3529 1.0290 C 0 0 0 0 0 0 -1.3296 7.2715 -0.0312 C 0 0 0 0 0 0 -1.8367 5.8788 0.3100 C 0 0 0 0 0 0 -3.2721 5.8677 0.5545 N 0 0 0 0 0 0 -4.0246 4.7741 0.7649 C 0 0 0 0 0 0 -5.3831 4.9334 1.1038 C 0 0 0 0 0 0 -6.0883 3.7436 1.3246 C 0 0 0 0 0 0 -7.4025 3.8899 1.6152 O 0 0 0 0 0 0 -5.5246 2.5342 1.2293 N 0 0 0 0 0 0 -7.4891 4.8304 1.4992 H 0 0 0 0 0 0 -4.2442 2.5297 0.9068 C 0 0 0 0 0 0 -3.4581 3.5647 0.6616 N 0 0 0 0 0 0 -3.6622 1.3070 0.8120 N 0 0 0 0 0 0 -6.0019 6.1314 1.2100 N 0 0 0 0 0 0 -1.5722 7.6225 -1.4933 C 0 0 0 0 0 0 -0.6168 6.9765 -2.3108 O 0 0 0 0 0 0 0.4386 7.1174 1.3319 H 0 0 0 0 0 0 0.5983 8.3972 0.0244 H 0 0 0 0 0 0 -1.6149 9.3699 0.7112 H 0 0 0 0 0 0 -1.7755 8.0803 2.0112 H 0 0 0 0 0 0 -1.3278 5.5094 1.2013 H 0 0 0 0 0 0 -1.5870 5.1902 -0.4996 H 0 0 0 0 0 0 -3.6958 6.7313 0.8423 H 0 0 0 0 0 0 -4.2821 0.5158 0.7614 H 0 0 0 0 0 0 -2.7756 1.2627 0.3385 H 0 0 0 0 0 0 -6.0032 6.4933 2.1570 H 0 0 0 0 0 0 -5.6196 6.8281 0.5840 H 0 0 0 0 0 0 -2.5810 7.3270 -1.7860 H 0 0 0 0 0 0 -1.4923 8.7009 -1.6365 H 0 0 0 0 0 0 -0.8128 7.1577 -3.2179 H 0 0 0 0 0 0 1 3 1 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 10 2 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC00023263 > -133.122 > 0.000120601 > 1 > ZINC00023263-130 $$$$ ZINC00023368 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 4.2262 -5.0578 1.5569 C 0 0 0 0 0 0 2.9839 -4.7704 0.9319 O 0 0 0 0 0 0 2.8247 -3.5417 0.3314 C 0 0 0 0 0 0 1.5798 -3.2924 -0.2829 C 0 0 0 0 0 0 1.3246 -2.0645 -0.9246 C 0 0 0 0 0 0 2.3201 -1.0699 -0.9437 C 0 0 0 0 0 0 3.5731 -1.3063 -0.3469 C 0 0 0 0 0 0 3.8257 -2.5371 0.2921 C 0 0 0 0 0 0 2.0072 0.4963 -1.7656 S 0 0 0 0 0 0 0.9824 0.2953 -2.8010 O 0 0 0 0 0 0 3.2959 1.1148 -2.1056 O 0 0 0 0 0 0 1.2947 1.4849 -0.5440 N 0 0 2 0 0 0 2.1449 1.9326 0.5638 C 0 0 0 0 0 0 1.4069 1.5055 1.8308 C 0 0 1 0 0 0 1.6209 2.1626 2.6754 H 0 0 0 0 0 0 -0.0597 1.5604 1.4312 C 0 0 0 0 0 0 -0.0701 1.1788 -0.0589 C 0 0 1 0 0 0 -0.2266 0.1028 -0.1220 H 0 0 0 0 0 0 -1.2219 1.8462 -0.8315 C 0 0 0 0 0 0 -2.2447 2.1839 -0.2355 O 0 0 0 0 0 0 -1.0717 1.9758 -2.1566 N 0 0 0 0 0 0 -2.2746 1.9137 -2.9097 O 0 0 0 0 0 0 1.7745 0.1814 2.1655 O 0 0 0 0 0 0 4.1908 -6.0605 1.9826 H 0 0 0 0 0 0 5.0482 -5.0333 0.8403 H 0 0 0 0 0 0 4.4337 -4.3617 2.3708 H 0 0 0 0 0 0 0.8148 -4.0551 -0.2622 H 0 0 0 0 0 0 0.3727 -1.8837 -1.4015 H 0 0 0 0 0 0 4.3355 -0.5425 -0.3870 H 0 0 0 0 0 0 4.7955 -2.6879 0.7404 H 0 0 0 0 0 0 3.1574 1.5328 0.4953 H 0 0 0 0 0 0 2.2213 3.0197 0.5142 H 0 0 0 0 0 0 -0.4284 2.5784 1.5711 H 0 0 0 0 0 0 -0.6888 0.9044 2.0341 H 0 0 0 0 0 0 -0.3231 1.4680 -2.6282 H 0 0 0 0 0 0 -2.0160 2.1889 -3.7759 H 0 0 0 0 0 0 2.6497 0.1830 2.5237 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 23 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC00023368 > 14_R_23_13_16_15 > 17_S_12_19_16_18 > -8.61576 > 8.34471e-05 > 1 > 12_R_9_17_13 > 14_R_23_13_16_15 > 17_S_12_19_16_18 > 12_R_9_17_13 > 14_R_23_13_16_15 > 17_S_12_19_16_18 > ZINC00023368-131 $$$$ ZINC00023374 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 2.3308 1.9972 2.4549 C 0 0 0 0 0 0 2.7939 0.7832 1.6052 C 0 0 0 0 0 0 4.3302 0.7900 1.4504 C 0 0 1 0 0 0 4.6609 -0.1914 1.1033 H 0 0 0 0 0 0 4.5927 1.8027 0.3370 C 0 0 0 0 0 0 3.4484 1.6151 -0.5441 N 0 0 1 0 0 0 2.3713 0.8485 0.1010 C 0 0 2 0 0 0 2.4690 -0.1592 -0.3054 H 0 0 0 0 0 0 0.9246 1.2928 -0.2166 C 0 0 0 0 0 0 0.4865 2.3627 0.2035 O 0 0 0 0 0 0 0.1958 0.4682 -0.9847 N 0 0 0 0 0 0 -1.2089 0.5247 -0.7825 O 0 0 0 0 0 0 3.3417 2.3292 -2.1068 S 0 0 0 0 0 0 4.7248 2.5337 -2.5597 O 0 0 0 0 0 0 2.4129 1.5043 -2.8947 O 0 0 0 0 0 0 2.6115 3.9394 -1.7971 C 0 0 0 0 0 0 1.2919 4.2118 -2.2038 C 0 0 0 0 0 0 0.7268 5.4775 -1.9488 C 0 0 0 0 0 0 1.4852 6.4826 -1.2950 C 0 0 0 0 0 0 2.8114 6.1970 -0.9089 C 0 0 0 0 0 0 3.3770 4.9307 -1.1566 C 0 0 0 0 0 0 1.0137 7.7438 -1.0068 O 0 0 0 0 0 0 -0.3442 8.0342 -1.3043 C 0 0 0 0 0 0 5.0381 1.0872 2.6366 O 0 0 0 0 0 0 2.3049 -0.5097 2.2865 C 0 0 0 0 0 0 1.2525 1.9919 2.6130 H 0 0 0 0 0 0 2.7840 1.9933 3.4462 H 0 0 0 0 0 0 2.5847 2.9463 1.9830 H 0 0 0 0 0 0 5.5280 1.6145 -0.1921 H 0 0 0 0 0 0 4.5998 2.8282 0.7074 H 0 0 0 0 0 0 0.4897 -0.4600 -1.2510 H 0 0 0 0 0 0 -1.5734 0.1070 -1.5481 H 0 0 0 0 0 0 0.7114 3.4416 -2.6895 H 0 0 0 0 0 0 -0.2922 5.6479 -2.2597 H 0 0 0 0 0 0 3.3966 6.9587 -0.4148 H 0 0 0 0 0 0 4.3933 4.7142 -0.8641 H 0 0 0 0 0 0 -0.5383 7.9761 -2.3761 H 0 0 0 0 0 0 -1.0213 7.3610 -0.7765 H 0 0 0 0 0 0 -0.5736 9.0501 -0.9830 H 0 0 0 0 0 0 5.9652 1.0518 2.4566 H 0 0 0 0 0 0 2.6328 -1.4006 1.7508 H 0 0 0 0 0 0 2.6929 -0.5812 3.3035 H 0 0 0 0 0 0 1.2165 -0.5385 2.3465 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 24 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00023374 > 3_S_24_5_2_4 > 7_S_6_9_2_8 > 0.461573 > 9.04811e-05 > 1 > 3_S_24_5_2_4 > 6_S_13_7_5 > 7_S_6_9_2_8 > 3_S_24_5_2_4 > 6_S_13_7_5 > 7_S_6_9_2_8 > ZINC00023374-132 $$$$ ZINC00024789 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.8783 1.9753 1.1528 C 0 0 0 0 0 0 -0.0994 1.4611 -0.0608 C 0 0 0 0 0 0 -0.0795 0.0397 -0.0184 O 0 0 0 0 0 0 0.5738 -0.6297 -1.0341 C 0 0 0 0 0 0 0.6274 -2.0409 -1.0679 C 0 0 0 0 0 0 1.3332 -2.5926 -2.1688 C 0 0 0 0 0 0 1.9544 -1.9027 -3.1683 N 0 0 0 0 0 0 1.8049 -0.5976 -2.9913 C 0 0 0 0 0 0 1.1847 0.0675 -2.0266 N 0 0 0 0 0 0 2.3813 0.1780 -3.9418 N 0 0 0 0 0 0 1.2586 -3.9618 -2.0079 N 0 0 0 0 0 0 0.5532 -4.1359 -0.8730 C 0 0 0 0 0 0 0.1324 -3.0388 -0.2405 N 0 0 0 0 0 0 1.8383 -4.9788 -2.9270 C 0 0 2 0 0 0 2.8658 -4.6526 -3.1037 H 0 0 0 0 0 0 1.0207 -5.1225 -4.2215 C 0 0 1 0 0 0 1.5761 -4.6714 -5.0457 H 0 0 0 0 0 0 0.8403 -6.6336 -4.3405 C 0 0 2 0 0 0 -0.1682 -6.9061 -4.0244 H 0 0 0 0 0 0 1.8572 -7.1985 -3.3365 C 0 0 1 0 0 0 2.8553 -7.2173 -3.7805 H 0 0 0 0 0 0 1.8068 -6.2208 -2.3038 O 0 0 0 0 0 0 1.4774 -8.5770 -2.7733 C 0 0 0 0 0 0 2.5785 -9.1431 -2.0868 O 0 0 0 0 0 0 1.0609 -7.0740 -5.6681 O 0 0 0 0 0 0 -0.1714 -4.5266 -4.1269 F 0 0 0 0 0 0 -1.9025 1.6020 1.1451 H 0 0 0 0 0 0 -0.4102 1.6509 2.0823 H 0 0 0 0 0 0 -0.9175 3.0646 1.1582 H 0 0 0 0 0 0 0.9178 1.8558 -0.0410 H 0 0 0 0 0 0 -0.5765 1.8067 -0.9794 H 0 0 0 0 0 0 2.4591 1.1651 -3.7569 H 0 0 0 0 0 0 3.0292 -0.2542 -4.5795 H 0 0 0 0 0 0 0.3362 -5.1245 -0.4918 H 0 0 0 0 0 0 0.6115 -8.5051 -2.1141 H 0 0 0 0 0 0 1.2092 -9.2460 -3.5925 H 0 0 0 0 0 0 2.3208 -9.9777 -1.7261 H 0 0 0 0 0 0 0.3876 -6.7041 -6.2215 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 M END > ZINC00024789 > 14_S_22_11_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > -34.2182 > 7.90135e-05 > 1 > 14_S_22_11_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 14_S_22_11_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > ZINC00024789-133 $$$$ ZINC00026217 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 7.3312 -2.5250 -0.9845 C 0 0 0 0 0 0 6.6282 -1.7326 -0.3760 C 0 0 0 0 0 0 5.7498 -0.7699 0.3368 C 0 0 2 0 0 0 4.8796 -1.4115 1.4447 C 0 0 1 0 0 0 4.4336 -0.6257 2.0572 H 0 0 0 0 0 0 3.7725 -2.0790 0.6593 C 0 0 0 0 0 0 3.5692 -1.0763 -0.4867 C 0 0 2 0 0 0 3.3283 -1.5443 -1.4447 H 0 0 0 0 0 0 4.7491 -0.3232 -0.5828 O 0 0 0 0 0 0 2.4165 -0.1403 -0.1912 N 0 0 0 0 0 0 2.6008 1.2058 0.0958 C 0 0 0 0 0 0 1.5629 2.0419 0.3205 C 0 0 0 0 0 0 0.2402 1.4676 0.2376 C 0 0 0 0 0 0 0.0704 0.1967 -0.0475 N 0 0 0 0 0 0 1.1089 -0.6602 -0.2857 C 0 0 0 0 0 0 0.9133 -1.8399 -0.5639 O 0 0 0 0 0 0 -0.8571 2.2046 0.4437 N 0 0 0 0 0 0 5.5485 -2.3259 2.3018 O 0 0 0 0 0 0 6.5091 0.4673 0.8761 C 0 0 0 0 0 0 7.2988 1.1159 -0.1105 O 0 0 0 0 0 0 7.9529 -3.2082 -1.5167 H 0 0 0 0 0 0 2.8628 -2.2544 1.2335 H 0 0 0 0 0 0 4.1017 -3.0263 0.2303 H 0 0 0 0 0 0 3.5933 1.6272 0.1439 H 0 0 0 0 0 0 1.7525 3.0813 0.5444 H 0 0 0 0 0 0 -1.7484 1.7385 0.3598 H 0 0 0 0 0 0 -0.8052 3.1902 0.6427 H 0 0 0 0 0 0 4.9161 -2.7215 2.8837 H 0 0 0 0 0 0 5.8111 1.1893 1.3001 H 0 0 0 0 0 0 7.1674 0.1552 1.6888 H 0 0 0 0 0 0 7.8144 1.7916 0.3012 H 0 0 0 0 0 0 1 2 3 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 18 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00026217 > 3_S_9_4_19_2 > 4_R_18_3_6_5 > 7_S_9_10_6_8 > 9.45508 > 0.000120154 > 1 > 3_S_9_4_19_2 > 4_R_18_3_6_5 > 7_S_9_10_6_8 > 3_S_9_4_19_2 > 4_R_18_3_6_5 > 7_S_9_10_6_8 > ZINC00026217-134 $$$$ ZINC00026220 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.2443 1.4560 -1.7469 C 0 0 0 0 0 0 -3.2254 1.7875 -1.1600 C 0 0 0 0 0 0 -2.0051 2.1887 -0.4180 C 0 0 2 0 0 0 -0.8540 1.1460 -0.4944 C 0 0 1 0 0 0 0.0994 1.6300 -0.2731 H 0 0 0 0 0 0 -1.1872 0.2079 0.6440 C 0 0 0 0 0 0 -1.6874 1.2001 1.6948 C 0 0 2 0 0 0 -2.2961 0.7624 2.4875 H 0 0 0 0 0 0 -2.3530 2.1956 0.9761 O 0 0 0 0 0 0 -0.5510 1.8633 2.4099 N 0 0 0 0 0 0 -0.3158 3.2100 2.5685 C 0 0 0 0 0 0 0.7538 3.4924 3.2572 N 0 0 0 0 0 0 1.2364 2.2518 3.6625 C 0 0 0 0 0 0 0.4254 1.2481 3.1709 C 0 0 0 0 0 0 0.5657 -0.0971 3.3909 N 0 0 0 0 0 0 1.6011 -0.4100 4.1424 C 0 0 0 0 0 0 2.4815 0.5240 4.6679 N 0 0 0 0 0 0 3.2693 0.2720 5.2394 H 0 0 0 0 0 0 2.3706 1.9009 4.4742 C 0 0 0 0 0 0 3.2165 2.6270 4.9927 O 0 0 0 0 0 0 1.8078 -1.7012 4.4068 N 0 0 0 0 0 0 -0.7200 0.4420 -1.7218 O 0 0 0 0 0 0 -1.4915 3.5952 -0.8174 C 0 0 0 0 0 0 -2.4765 4.6074 -0.6701 O 0 0 0 0 0 0 -5.1348 1.1779 -2.2625 H 0 0 0 0 0 0 -2.0099 -0.4583 0.3813 H 0 0 0 0 0 0 -0.3468 -0.3909 0.9897 H 0 0 0 0 0 0 -0.9588 3.9766 2.1527 H 0 0 0 0 0 0 1.1477 -2.3654 4.0288 H 0 0 0 0 0 0 2.5690 -2.0271 4.9808 H 0 0 0 0 0 0 0.0232 -0.1398 -1.6639 H 0 0 0 0 0 0 -0.6138 3.8697 -0.2328 H 0 0 0 0 0 0 -1.1706 3.5763 -1.8604 H 0 0 0 0 0 0 -2.1375 5.4203 -1.0125 H 0 0 0 0 0 0 1 2 3 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 24 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 M END > ZINC00026220 > 3_S_9_4_23_2 > 4_R_22_3_6_5 > 7_S_9_10_6_8 > 19.9191 > 0.000129471 > 1 > 3_S_9_4_23_2 > 4_R_22_3_6_5 > 7_S_9_10_6_8 > 3_S_9_4_23_2 > 4_R_22_3_6_5 > 7_S_9_10_6_8 > ZINC00026220-135 $$$$ ZINC00026980 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.2628 0.9087 -0.7155 C 0 0 0 0 0 0 -1.0393 1.6805 -0.2573 C 0 0 0 0 0 0 0.2070 1.1727 -0.3100 C 0 0 0 0 0 0 1.3156 1.8901 0.1064 N 0 0 0 0 0 0 1.2025 3.1803 0.5754 C 0 0 0 0 0 0 2.4308 4.1930 1.0770 S 0 0 0 0 0 0 -0.0717 3.6541 0.6201 N 0 0 0 0 0 0 -0.1771 4.5937 0.9627 H 0 0 0 0 0 0 -1.2095 3.0364 0.2555 C 0 0 0 0 0 0 -2.2923 3.6089 0.3631 O 0 0 0 0 0 0 2.6817 1.2397 -0.0193 C 0 0 2 0 0 0 3.3177 1.6420 0.7700 H 0 0 0 0 0 0 3.2933 1.4027 -1.4281 C 0 0 1 0 0 0 4.2628 1.8908 -1.3095 H 0 0 0 0 0 0 3.4382 -0.0387 -1.8963 C 0 0 2 0 0 0 2.5559 -0.3533 -2.4575 H 0 0 0 0 0 0 3.5069 -0.8188 -0.5770 C 0 0 1 0 0 0 4.4984 -0.7155 -0.1304 H 0 0 0 0 0 0 2.5480 -0.1291 0.2139 O 0 0 0 0 0 0 3.0878 -2.2941 -0.6959 C 0 0 0 0 0 0 3.5774 -3.0286 0.4086 O 0 0 0 0 0 0 4.6055 -0.1499 -2.6910 O 0 0 0 0 0 0 2.4977 2.1123 -2.3608 O 0 0 0 0 0 0 -2.9710 0.8022 0.1069 H 0 0 0 0 0 0 -2.7616 1.4412 -1.5261 H 0 0 0 0 0 0 -1.9992 -0.0872 -1.0714 H 0 0 0 0 0 0 0.3454 0.1759 -0.6997 H 0 0 0 0 0 0 2.0028 -2.3837 -0.7658 H 0 0 0 0 0 0 3.5077 -2.7356 -1.6003 H 0 0 0 0 0 0 3.1457 -3.8692 0.4407 H 0 0 0 0 0 0 4.7840 -1.0638 -2.8538 H 0 0 0 0 0 0 2.9874 2.1287 -3.1708 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 M END > ZINC00026980 > 11_S_19_4_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 11.0117 > 7.28913e-05 > 1 > 11_S_19_4_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 11_S_19_4_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC00026980-136 $$$$ ZINC00027959 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.7447 1.1687 0.0733 C 0 0 0 0 0 0 0.2027 1.5802 1.0423 C 0 0 0 0 0 0 0.5570 2.9426 1.1678 C 0 0 0 0 0 0 -0.0577 3.8686 0.3056 C 0 0 0 0 0 0 -0.9875 3.4649 -0.6453 C 0 0 0 0 0 0 -1.3523 2.1134 -0.7845 C 0 0 0 0 0 0 -1.4684 4.6276 -1.4010 C 0 0 0 0 0 0 -2.2967 4.6192 -2.3119 O 0 0 0 0 0 0 -0.7658 5.8884 -0.8742 C 0 0 2 0 0 0 -1.7654 6.8810 -0.3156 C 0 0 0 0 0 0 -1.6072 8.1456 -0.3857 N 0 0 0 0 0 0 -2.6317 9.0624 0.1416 C 0 0 0 0 0 0 -2.6419 8.9681 1.6967 C 0 0 0 0 0 0 -1.3143 8.8820 2.1829 O 0 0 0 0 0 0 -2.2018 10.4887 -0.2971 C 0 0 0 0 0 0 -3.0822 11.5067 0.1550 O 0 0 0 0 0 0 -4.0490 8.7502 -0.4451 C 0 0 0 0 0 0 -4.0245 8.5154 -1.8469 O 0 0 0 0 0 0 0.1338 5.3220 0.2337 C 0 0 0 0 0 0 0.8964 5.9988 0.9238 O 0 0 0 0 0 0 -1.0050 0.1230 -0.0111 H 0 0 0 0 0 0 0.6592 0.8462 1.6912 H 0 0 0 0 0 0 1.2793 3.2681 1.9041 H 0 0 0 0 0 0 -2.0765 1.8099 -1.5281 H 0 0 0 0 0 0 -2.6417 6.4267 0.1563 H 0 0 0 0 0 0 -0.1661 6.3463 -1.6595 H 0 0 0 0 0 0 -3.1544 9.8165 2.1524 H 0 0 0 0 0 0 -3.1747 8.0754 2.0253 H 0 0 0 0 0 0 -0.7954 8.5698 1.4481 H 0 0 0 0 0 0 -1.2010 10.7103 0.0768 H 0 0 0 0 0 0 -2.1440 10.5399 -1.3857 H 0 0 0 0 0 0 -2.7257 12.3420 -0.1097 H 0 0 0 0 0 0 -4.4846 7.8732 0.0343 H 0 0 0 0 0 0 -4.7370 9.5698 -0.2325 H 0 0 0 0 0 0 -4.9122 8.4789 -2.1690 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 19 1 0 0 0 9 26 1 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 M END > ZINC00027959 > 59.3288 > 7.84136e-05 > 1 > 9_ANS_7_10_19_26 > 9_ANS_7_10_19_26 > ZINC00027959-137 $$$$ ZINC00033887 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.2831 3.3404 0.6199 C 0 0 0 0 0 0 1.2949 1.8442 0.3846 C 0 0 0 0 0 0 0.1033 1.1751 0.0331 C 0 0 0 0 0 0 0.1088 -0.2171 -0.1829 C 0 0 0 0 0 0 1.3164 -0.9382 -0.0453 C 0 0 0 0 0 0 2.5113 -0.2761 0.3099 C 0 0 0 0 0 0 2.4957 1.1164 0.5244 C 0 0 0 0 0 0 1.3397 -2.4015 -0.2668 C 0 0 0 0 0 0 0.2508 -3.0687 -0.4042 N 0 0 0 0 0 0 0.4262 -4.3947 -0.6636 N 0 0 1 0 0 0 1.7942 -4.8964 -0.4883 C 0 0 1 0 0 0 2.0871 -5.4339 -1.3908 H 0 0 0 0 0 0 2.7927 -3.4054 -0.3599 S 0 0 0 0 0 0 1.9099 -5.8088 0.7518 C 0 0 2 0 0 0 1.6231 -5.2331 1.6347 H 0 0 0 0 0 0 3.3345 -6.4144 0.9463 C 0 0 1 0 0 0 4.0290 -5.9964 0.2154 H 0 0 0 0 0 0 3.9076 -6.1742 2.3633 C 0 0 1 0 0 0 3.2303 -6.5719 3.1214 H 0 0 0 0 0 0 5.3177 -6.7550 2.5732 C 0 0 0 0 0 0 5.8430 -6.2507 3.7964 O 0 0 0 0 0 0 4.0833 -4.8005 2.6043 O 0 0 0 0 0 0 3.2626 -7.8154 0.7236 O 0 0 0 0 0 0 0.9608 -6.8638 0.5804 O 0 0 0 0 0 0 1.0715 3.5541 1.6678 H 0 0 0 0 0 0 2.2469 3.7825 0.3663 H 0 0 0 0 0 0 0.5206 3.8247 0.0092 H 0 0 0 0 0 0 -0.8209 1.7246 -0.0718 H 0 0 0 0 0 0 -0.8095 -0.7184 -0.4531 H 0 0 0 0 0 0 3.4379 -0.8187 0.4259 H 0 0 0 0 0 0 3.4104 1.6215 0.7991 H 0 0 0 0 0 0 -0.2945 -5.0117 -0.2957 H 0 0 0 0 0 0 5.2833 -7.8456 2.5985 H 0 0 0 0 0 0 5.9793 -6.4729 1.7521 H 0 0 0 0 0 0 6.6881 -6.6504 3.9492 H 0 0 0 0 0 0 4.7425 -4.7922 3.2965 H 0 0 0 0 0 0 2.4785 -8.0978 1.1826 H 0 0 0 0 0 0 1.2436 -7.3546 -0.1814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC00033887 > 11_S_13_10_14_12 > 14_S_24_11_16_15 > 16_R_23_14_18_17 > 18_R_22_16_20_19 > 34.4567 > 0.000118615 > 1 > 10_R_9_11_32 > 11_S_13_10_14_12 > 14_S_24_11_16_15 > 16_R_23_14_18_17 > 18_R_22_16_20_19 > 10_R_9_11_32 > 11_S_13_10_14_12 > 14_S_24_11_16_15 > 16_R_23_14_18_17 > 18_R_22_16_20_19 > ZINC00033887-138 $$$$ ZINC00036940 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.6443 2.0858 -0.4440 C 0 0 0 0 0 0 3.2763 2.7176 -0.6281 C 0 0 0 0 0 0 3.1756 4.0879 -0.9485 C 0 0 0 0 0 0 1.9125 4.6872 -1.1195 C 0 0 0 0 0 0 0.7401 3.9212 -0.9723 C 0 0 0 0 0 0 0.8279 2.5493 -0.6536 C 0 0 0 0 0 0 2.0953 1.9535 -0.4818 C 0 0 0 0 0 0 2.1585 0.5749 -0.1597 N 0 0 0 0 0 0 3.0664 0.1613 -0.0338 H 0 0 0 0 0 0 1.1048 -0.2452 0.0035 C 0 0 0 0 0 0 1.2954 -1.4280 0.2783 O 0 0 0 0 0 0 -0.2242 0.3644 -0.1734 C 0 0 0 0 0 0 -0.3470 1.6787 -0.4818 C 0 0 0 0 0 0 -1.5441 2.2586 -0.6717 O 0 0 0 0 0 0 -1.3781 -0.5072 0.0162 C 0 0 0 0 0 0 -2.2404 -0.4825 1.0577 C 0 0 0 0 0 0 -2.2016 0.3530 2.2497 C 0 0 0 0 0 0 -1.4088 1.2351 2.5630 O 0 0 0 0 0 0 -3.2377 -0.0283 2.9910 N 0 0 0 0 0 0 -3.9381 -1.0549 2.3710 N 0 0 0 0 0 0 -3.3821 -1.3663 1.2042 C 0 0 0 0 0 0 -3.7972 -2.2254 0.4324 O 0 0 0 0 0 0 4.7902 1.2777 -1.1614 H 0 0 0 0 0 0 5.4420 2.8140 -0.5928 H 0 0 0 0 0 0 4.7438 1.6813 0.5637 H 0 0 0 0 0 0 4.0659 4.6893 -1.0637 H 0 0 0 0 0 0 1.8410 5.7374 -1.3627 H 0 0 0 0 0 0 -0.2244 4.3895 -1.1026 H 0 0 0 0 0 0 -2.1978 1.5926 -0.5291 H 0 0 0 0 0 0 -1.5564 -1.2414 -0.7569 H 0 0 0 0 0 0 -3.5534 0.2841 3.8967 H 0 0 0 0 0 0 -4.7448 -1.4337 2.8438 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 22 2 0 0 0 M END > ZINC00036940 > 9.49469 > 0.00010336 > 1 > ZINC00036940-139 $$$$ ZINC00036967 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.3951 4.8081 -2.2789 C 0 0 0 0 0 0 -2.2258 3.3969 -1.7547 C 0 0 0 0 0 0 -3.2442 2.8013 -0.9823 C 0 0 0 0 0 0 -3.0874 1.4880 -0.5004 C 0 0 0 0 0 0 -1.9085 0.7744 -0.7936 C 0 0 0 0 0 0 -0.8832 1.3558 -1.5593 C 0 0 0 0 0 0 -1.0491 2.6736 -2.0434 C 0 0 0 0 0 0 0.3228 0.5385 -1.7991 C 0 0 0 0 0 0 0.4299 -0.7556 -1.3612 C 0 0 0 0 0 0 -0.7151 -1.3610 -0.6451 C 0 0 0 0 0 0 -0.8618 -2.5495 -0.3950 O 0 0 0 0 0 0 -1.7436 -0.5492 -0.3411 N 0 0 0 0 0 0 -2.5144 -0.9811 0.1419 H 0 0 0 0 0 0 1.7372 -1.4744 -1.5878 C 0 0 0 0 0 0 2.3845 -2.4741 -1.1057 N 0 0 0 0 0 0 2.2762 -3.2152 0.1715 C 0 0 0 0 0 0 1.7603 -2.3683 1.3847 C 0 0 0 0 0 0 2.2461 -1.0296 1.4019 O 0 0 0 0 0 0 1.4867 -4.5426 -0.0502 C 0 0 0 0 0 0 1.7112 -4.9926 -1.3740 O 0 0 0 0 0 0 3.7543 -3.6012 0.4831 C 0 0 0 0 0 0 3.9343 -4.3610 1.6705 O 0 0 0 0 0 0 1.3135 1.2208 -2.4117 O 0 0 0 0 0 0 -2.8277 4.7882 -3.2795 H 0 0 0 0 0 0 -3.0517 5.3904 -1.6318 H 0 0 0 0 0 0 -1.4342 5.3210 -2.3304 H 0 0 0 0 0 0 -4.1498 3.3472 -0.7598 H 0 0 0 0 0 0 -3.8755 1.0382 0.0855 H 0 0 0 0 0 0 -0.2726 3.1352 -2.6358 H 0 0 0 0 0 0 2.2894 -0.9764 -2.3865 H 0 0 0 0 0 0 0.6782 -2.3535 1.4510 H 0 0 0 0 0 0 2.0567 -2.8435 2.3202 H 0 0 0 0 0 0 2.1021 -0.6724 2.2651 H 0 0 0 0 0 0 1.7898 -5.3179 0.6539 H 0 0 0 0 0 0 0.4194 -4.4341 0.1047 H 0 0 0 0 0 0 1.9396 -4.1924 -1.8380 H 0 0 0 0 0 0 4.1707 -4.1758 -0.3463 H 0 0 0 0 0 0 4.3629 -2.6989 0.5651 H 0 0 0 0 0 0 4.8394 -4.6319 1.7115 H 0 0 0 0 0 0 2.0907 0.6846 -2.4253 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00036967 > 73.5582 > 0.000113177 > 1 > ZINC00036967-140 $$$$ ZINC00036968 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.6183 8.7410 0.0099 C 0 0 0 0 0 0 3.3231 7.9555 0.0195 C 0 0 0 0 0 0 2.0855 8.6312 0.0319 C 0 0 0 0 0 0 0.8824 7.9002 0.0380 C 0 0 0 0 0 0 0.9218 6.4918 0.0303 C 0 0 0 0 0 0 2.1490 5.8043 0.0158 C 0 0 0 0 0 0 3.3530 6.5448 0.0097 C 0 0 0 0 0 0 2.0940 4.3296 0.0073 C 0 0 0 0 0 0 0.9083 3.6493 0.0134 C 0 0 0 0 0 0 -0.3737 4.4032 0.0289 C 0 0 0 0 0 0 -1.5099 3.9346 0.0359 O 0 0 0 0 0 0 -0.2742 5.7453 0.0361 N 0 0 0 0 0 0 -1.1490 6.2434 0.0465 H 0 0 0 0 0 0 0.9135 2.1514 0.0044 C 0 0 0 0 0 0 -0.0977 1.3832 0.0084 N 0 0 0 0 0 0 0.0485 -0.0742 -0.0015 C 0 0 0 0 0 0 0.7909 -0.5553 -1.2916 C 0 0 0 0 0 0 0.3617 0.1004 -2.4774 O 0 0 0 0 0 0 0.8116 -0.5705 1.2706 C 0 0 0 0 0 0 0.4013 0.0707 2.4709 O 0 0 0 0 0 0 -1.3974 -0.6321 0.0069 C 0 0 0 0 0 0 -1.4632 -2.0527 -0.0013 O 0 0 0 0 0 0 3.3073 3.7397 -0.0067 O 0 0 0 0 0 0 4.9500 8.9064 -1.0154 H 0 0 0 0 0 0 4.4915 9.7110 0.4913 H 0 0 0 0 0 0 5.4030 8.2025 0.5422 H 0 0 0 0 0 0 2.0534 9.7112 0.0362 H 0 0 0 0 0 0 -0.0611 8.4261 0.0480 H 0 0 0 0 0 0 4.3038 6.0324 -0.0031 H 0 0 0 0 0 0 1.9132 1.7132 -0.0067 H 0 0 0 0 0 0 1.8652 -0.3949 -1.2008 H 0 0 0 0 0 0 0.6644 -1.6315 -1.4167 H 0 0 0 0 0 0 0.5729 -0.4402 -3.2221 H 0 0 0 0 0 0 0.6874 -1.6482 1.3847 H 0 0 0 0 0 0 1.8842 -0.4085 1.1645 H 0 0 0 0 0 0 0.6284 -0.4767 3.2060 H 0 0 0 0 0 0 -1.9281 -0.2645 0.8870 H 0 0 0 0 0 0 -1.9423 -0.2538 -0.8599 H 0 0 0 0 0 0 -2.3779 -2.2931 0.0053 H 0 0 0 0 0 0 3.1868 2.8045 -0.0116 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00036968 > 63.2094 > 0.000131871 > 1 > ZINC00036968-141 $$$$ ZINC00036968 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.5101 8.7450 -0.3526 C 0 0 0 0 0 0 3.2580 7.9188 -0.1442 C 0 0 0 0 0 0 2.0267 8.5517 0.1094 C 0 0 0 0 0 0 0.8681 7.7766 0.2995 C 0 0 0 0 0 0 0.9109 6.3701 0.2408 C 0 0 0 0 0 0 2.1540 5.7360 -0.0174 C 0 0 0 0 0 0 3.3196 6.5127 -0.2096 C 0 0 0 0 0 0 2.1980 4.3241 -0.0838 C 0 0 0 0 0 0 1.0057 3.5849 0.1265 C 0 0 0 0 0 0 -0.1811 4.3241 0.3773 C 0 0 0 0 0 0 -1.3645 3.6853 0.6005 O 0 0 0 0 0 0 -0.2205 5.6672 0.4257 N 0 0 0 0 0 0 -1.2324 2.7453 0.5134 H 0 0 0 0 0 0 1.0206 2.0993 0.1267 C 0 0 0 0 0 0 0.0258 1.3624 -0.1853 N 0 0 0 0 0 0 0.1145 -0.1047 -0.0783 C 0 0 0 0 0 0 1.1764 -0.6386 -1.0889 C 0 0 0 0 0 0 1.0982 0.0996 -2.2959 O 0 0 0 0 0 0 0.4574 -0.5372 1.3846 C 0 0 0 0 0 0 -0.2983 0.1860 2.3481 O 0 0 0 0 0 0 -1.2903 -0.6517 -0.4549 C 0 0 0 0 0 0 -1.3694 -2.0675 -0.4103 O 0 0 0 0 0 0 3.3928 3.7004 -0.3640 O 0 0 0 0 0 0 4.6395 8.9718 -1.4112 H 0 0 0 0 0 0 4.4536 9.6857 0.1959 H 0 0 0 0 0 0 5.3935 8.2080 -0.0058 H 0 0 0 0 0 0 1.9644 9.6296 0.1587 H 0 0 0 0 0 0 -0.0787 8.2564 0.4945 H 0 0 0 0 0 0 4.2641 6.0264 -0.4062 H 0 0 0 0 0 0 1.9689 1.6421 0.4227 H 0 0 0 0 0 0 2.1848 -0.5243 -0.6906 H 0 0 0 0 0 0 1.0484 -1.7032 -1.2904 H 0 0 0 0 0 0 0.5493 0.8495 -2.0901 H 0 0 0 0 0 0 0.2841 -1.6061 1.5184 H 0 0 0 0 0 0 1.5148 -0.3810 1.6004 H 0 0 0 0 0 0 -0.1828 -0.2174 3.1956 H 0 0 0 0 0 0 -2.0433 -0.2434 0.2215 H 0 0 0 0 0 0 -1.5655 -0.3248 -1.4589 H 0 0 0 0 0 0 -2.2434 -2.3241 -0.6670 H 0 0 0 0 0 0 3.3133 2.8831 -0.8321 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 23 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00036968 > 16.7894 > 5.9031e-05 > 1 > ZINC00036968-142 $$$$ ZINC00037880 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.9415 -2.7585 5.8936 C 0 0 0 0 0 0 -5.1529 -2.3326 6.2686 N 0 0 0 0 0 0 -5.8676 -1.5475 5.4372 C 0 0 0 0 0 0 -5.3156 -1.1932 4.1850 C 0 0 0 0 0 0 -4.0185 -1.7148 3.9207 C 0 0 0 0 0 0 -3.2887 -2.5142 4.7520 N 0 0 0 0 0 0 -3.6715 -1.2579 2.6701 N 0 0 0 0 0 0 -4.7641 -0.5126 2.2822 C 0 0 0 0 0 0 -5.7659 -0.4344 3.1149 N 0 0 0 0 0 0 -4.8857 0.3958 0.4818 Br 0 0 0 0 0 0 -2.3880 -1.5423 1.9723 C 0 0 1 0 0 0 -1.7133 -1.9347 2.7355 H 0 0 0 0 0 0 -2.5825 -2.4911 0.7965 C 0 0 0 0 0 0 -1.3964 -2.0946 -0.0544 C 0 0 2 0 0 0 -0.4817 -2.5278 0.3546 H 0 0 0 0 0 0 -1.3948 -0.5650 0.1204 C 0 0 1 0 0 0 -2.1060 -0.1178 -0.5767 H 0 0 0 0 0 0 -1.8730 -0.3576 1.4542 O 0 0 0 0 0 0 -0.0029 0.0693 -0.0394 C 0 0 0 0 0 0 -0.1118 1.4738 -0.1735 O 0 0 0 0 0 0 -1.5717 -2.5022 -1.3988 O 0 0 0 0 0 0 -7.0744 -1.1412 5.8382 N 0 0 0 0 0 0 -3.4245 -3.3825 6.6103 H 0 0 0 0 0 0 -3.5232 -2.2680 0.2908 H 0 0 0 0 0 0 -2.5790 -3.5309 1.1239 H 0 0 0 0 0 0 0.4730 -0.3181 -0.9416 H 0 0 0 0 0 0 0.6414 -0.1831 0.8034 H 0 0 0 0 0 0 0.7519 1.8464 -0.2611 H 0 0 0 0 0 0 -1.6402 -3.4446 -1.4394 H 0 0 0 0 0 0 -7.6117 -0.5462 5.2243 H 0 0 0 0 0 0 -7.4167 -1.4170 6.7441 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC00037880 > 11_R_18_7_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > 10.236 > 0.000107191 > 1 > 11_R_18_7_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > 11_R_18_7_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > ZINC00037880-143 $$$$ ZINC00039097 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.9294 1.4484 2.4484 C 0 0 0 0 0 0 1.8361 0.5889 2.2060 N 0 0 0 0 0 0 1.7211 -0.2423 2.7609 H 0 0 0 0 0 0 0.9021 0.8008 1.2582 C 0 0 0 0 0 0 -0.0385 0.0335 1.0760 O 0 0 0 0 0 0 1.1390 2.0427 0.4785 C 0 0 0 0 0 0 2.2381 2.7983 0.8009 C 0 0 0 0 0 0 3.1721 2.5508 1.7889 N 0 0 0 0 0 0 2.2350 3.8913 -0.0705 N 0 0 0 0 0 0 1.1336 3.6964 -0.8247 C 0 0 0 0 0 0 0.4166 2.6094 -0.5638 N 0 0 0 0 0 0 0.5608 4.9595 -2.2964 Br 0 0 0 0 0 0 3.2091 5.0290 -0.1729 C 0 0 1 0 0 0 2.9312 5.5875 -1.0663 H 0 0 0 0 0 0 3.1963 5.8722 1.1046 C 0 0 1 0 0 0 2.7895 5.3015 1.9419 H 0 0 0 0 0 0 4.6737 6.1615 1.2944 C 0 0 2 0 0 0 4.9914 7.0013 0.6722 H 0 0 0 0 0 0 5.3207 4.8688 0.7872 C 0 0 1 0 0 0 5.2698 4.0997 1.5582 H 0 0 0 0 0 0 4.5020 4.5084 -0.3234 O 0 0 0 0 0 0 6.7567 5.0402 0.2759 C 0 0 0 0 0 0 7.2878 3.7619 0.0030 O 0 0 0 0 0 0 4.9094 6.4298 2.6641 O 0 0 0 0 0 0 2.5404 7.1082 0.9474 O 0 0 0 0 0 0 3.5739 1.1042 3.2591 H 0 0 0 0 0 0 6.7841 5.6612 -0.6206 H 0 0 0 0 0 0 7.3803 5.5215 1.0297 H 0 0 0 0 0 0 6.6665 3.3200 -0.5612 H 0 0 0 0 0 0 5.8404 6.5211 2.8012 H 0 0 0 0 0 0 2.7292 7.6093 1.7302 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 28 1 0 0 0 23 29 1 0 0 0 24 30 1 0 0 0 25 31 1 0 0 0 M END > ZINC00039097 > 13_R_21_9_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 34.6159 > 8.2772e-05 > 1 > 13_R_21_9_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 13_R_21_9_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC00039097-144 $$$$ ZINC00040152 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.2132 0.5459 -0.1480 C 0 0 0 0 0 0 0.1457 2.0376 0.2040 C 0 0 0 0 0 0 -0.6542 2.2747 1.4000 N 0 0 0 0 0 0 -2.0395 2.3884 1.4877 C 0 0 0 0 0 0 -3.0638 2.3048 0.4465 C 0 0 0 0 0 0 -2.8075 2.1075 -0.7381 O 0 0 0 0 0 0 -4.3162 2.4649 0.9133 N 0 0 0 0 0 0 -5.0593 2.4162 0.2371 H 0 0 0 0 0 0 -4.6927 2.6851 2.2003 C 0 0 0 0 0 0 -5.8854 2.8108 2.4697 O 0 0 0 0 0 0 -3.7096 2.7574 3.1518 N 0 0 0 0 0 0 -2.3453 2.6040 2.7872 C 0 0 0 0 0 0 -1.1956 2.6321 3.5646 N 0 0 0 0 0 0 -0.2171 2.4246 2.6769 C 0 0 0 0 0 0 1.4919 2.3389 3.1056 S 0 0 0 0 0 0 1.3525 2.5792 4.9116 C 0 0 0 0 0 0 2.6882 2.5552 5.6536 C 0 0 0 0 0 0 2.7352 2.7079 6.8669 O 0 0 0 0 0 0 3.7965 2.3638 4.9471 N 0 0 0 0 0 0 -4.0594 2.9918 4.5535 C 0 0 0 0 0 0 -0.7793 0.1394 -0.3451 H 0 0 0 0 0 0 0.8170 0.3862 -1.0415 H 0 0 0 0 0 0 0.6590 -0.0320 0.6622 H 0 0 0 0 0 0 1.1497 2.4357 0.3510 H 0 0 0 0 0 0 -0.2765 2.6056 -0.6252 H 0 0 0 0 0 0 0.8661 3.5344 5.1127 H 0 0 0 0 0 0 0.7141 1.8010 5.3314 H 0 0 0 0 0 0 3.7155 2.2421 3.9485 H 0 0 0 0 0 0 4.6817 2.3462 5.4260 H 0 0 0 0 0 0 -4.5962 3.9354 4.6596 H 0 0 0 0 0 0 -4.7038 2.1932 4.9233 H 0 0 0 0 0 0 -3.1837 3.0362 5.2012 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 14 1 0 0 0 3 4 1 0 0 0 4 12 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00040152 > -69.0334 > 0.000125507 > 1 > ZINC00040152-145 $$$$ ZINC00040152 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.3078 -0.7520 0.5980 C 0 0 0 0 0 0 0.0883 0.7135 0.3852 C 0 0 0 0 0 0 -0.5456 1.5998 1.3761 N 0 0 0 0 0 0 -1.8000 2.1576 1.3414 C 0 0 0 0 0 0 -2.9088 2.0688 0.3441 C 0 0 0 0 0 0 -2.8212 1.4062 -0.6828 O 0 0 0 0 0 0 -4.0020 2.7785 0.6795 N 0 0 0 0 0 0 -4.7726 2.7445 0.0300 H 0 0 0 0 0 0 -4.1910 3.5346 1.7886 C 0 0 0 0 0 0 -5.2505 4.1250 1.9524 O 0 0 0 0 0 0 -3.1710 3.6075 2.6969 N 0 0 0 0 0 0 -1.9655 2.9003 2.4545 C 0 0 0 0 0 0 0.0439 2.0038 2.5250 C 0 0 0 0 0 0 1.6703 1.5757 3.0769 S 0 0 0 0 0 0 1.6954 1.6532 4.8956 C 0 0 0 0 0 0 1.5049 3.0711 5.4337 C 0 0 0 0 0 0 0.3960 3.6007 5.3822 O 0 0 0 0 0 0 2.5615 3.7202 5.9025 N 0 0 0 0 0 0 -3.3334 4.4146 3.9110 C 0 0 0 0 0 0 -1.3845 -0.8959 0.5019 H 0 0 0 0 0 0 0.1714 -1.3905 -0.1455 H 0 0 0 0 0 0 -0.0026 -1.1116 1.5813 H 0 0 0 0 0 0 1.1722 0.8286 0.4348 H 0 0 0 0 0 0 -0.2029 1.0443 -0.6130 H 0 0 0 0 0 0 0.9095 1.0093 5.2924 H 0 0 0 0 0 0 2.6411 1.2405 5.2492 H 0 0 0 0 0 0 3.4745 3.2882 5.9186 H 0 0 0 0 0 0 2.4429 4.6560 6.2634 H 0 0 0 0 0 0 -3.5344 5.4567 3.6541 H 0 0 0 0 0 0 -4.1785 4.0536 4.5007 H 0 0 0 0 0 0 -2.4550 4.4012 4.5563 H 0 0 0 0 0 0 -0.8151 2.8005 3.1823 N 0 3 0 0 0 0 -0.5849 3.2519 4.0749 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 4 12 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 32 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC00040152 > -67.7727 > 5.02656e-05 > 1 > ZINC00040152-146 $$$$ ZINC00040153 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.5481 0.2637 -1.2716 C 0 0 0 0 0 0 1.4971 1.5812 -1.0508 N 0 0 0 0 0 0 0.4659 2.1026 -0.3338 C 0 0 0 0 0 0 -0.5198 1.2221 0.1752 C 0 0 0 0 0 0 -0.3290 -0.1475 -0.1393 C 0 0 0 0 0 0 0.6931 -0.6819 -0.8681 N 0 0 0 0 0 0 -1.3868 -0.8125 0.4326 N 0 0 0 0 0 0 -2.1274 0.1588 1.0739 C 0 0 0 0 0 0 -1.6689 1.3780 0.9425 N 0 0 0 0 0 0 -1.6019 -2.2823 0.3854 C 0 0 2 0 0 0 -0.7637 -2.7143 0.9349 H 0 0 0 0 0 0 -1.7238 -2.7395 -1.0789 C 0 0 2 0 0 0 -1.9546 -1.8858 -1.7196 H 0 0 0 0 0 0 -2.9013 -3.6889 -0.9967 C 0 0 1 0 0 0 -2.5783 -4.6622 -0.6219 H 0 0 0 0 0 0 -3.7893 -3.0166 0.0615 C 0 0 1 0 0 0 -4.4568 -3.7467 0.5211 H 0 0 0 0 0 0 -2.8194 -2.5651 1.0089 O 0 0 0 0 0 0 -4.6104 -1.8121 -0.4519 C 0 0 0 0 0 0 -5.4260 -1.3060 0.5889 O 0 0 0 0 0 0 -3.4871 -3.8397 -2.2747 O 0 0 0 0 0 0 -0.5798 -3.4186 -1.5504 O 0 0 0 0 0 0 0.4243 3.4303 -0.1162 N 0 0 0 0 0 0 1.6450 4.0856 -0.3631 O 0 0 0 0 0 0 2.3934 -0.0796 -1.8544 H 0 0 0 0 0 0 -3.0264 -0.0697 1.6368 H 0 0 0 0 0 0 -3.9802 -1.0170 -0.8496 H 0 0 0 0 0 0 -5.2620 -2.1345 -1.2655 H 0 0 0 0 0 0 -6.0284 -0.6744 0.2242 H 0 0 0 0 0 0 -2.8000 -4.1593 -2.8459 H 0 0 0 0 0 0 0.1301 -2.7836 -1.5223 H 0 0 0 0 0 0 -0.0602 3.8088 0.6887 H 0 0 0 0 0 0 2.1871 3.3958 -0.7409 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 24 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 M END > ZINC00040153 > 10_S_18_7_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > 34.5017 > 0.000106733 > 1 > 10_S_18_7_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > 10_S_18_7_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > ZINC00040153-147 $$$$ ZINC00040188 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.2185 2.1611 0.0431 C 0 0 0 0 0 0 0.0078 1.3596 0.0022 N 0 0 0 0 0 0 1.2116 1.9816 -0.0057 C 0 0 0 0 0 0 2.4218 1.3658 -0.0441 C 0 0 0 0 0 0 2.4254 -0.1213 -0.0807 C 0 0 0 0 0 0 3.4449 -0.8065 -0.1208 O 0 0 0 0 0 0 1.1865 -0.6643 -0.0676 N 0 0 0 0 0 0 1.1445 -1.6675 -0.0904 H 0 0 0 0 0 0 -0.0088 -0.0135 -0.0283 C 0 0 0 0 0 0 -1.0501 -0.6635 -0.0211 O 0 0 0 0 0 0 3.4461 2.3118 -0.0444 N 0 0 0 0 0 0 0.7868 4.0910 0.0270 H 0 0 0 0 0 0 2.7958 3.4757 -0.0039 C 0 0 0 0 0 0 1.4598 3.3429 0.0179 N 0 0 0 0 0 0 3.3894 4.7303 0.0089 N 0 0 0 0 0 0 2.7069 6.0201 0.1072 C 0 0 0 0 0 0 2.3374 6.3640 1.5596 C 0 0 0 0 0 0 3.4767 6.8490 2.2396 O 0 0 0 0 0 0 4.8348 4.9296 -0.0817 C 0 0 0 0 0 0 5.3504 4.7111 -1.5119 C 0 0 0 0 0 0 4.9820 5.8066 -2.3294 O 0 0 0 0 0 0 -2.1274 1.5569 0.0426 H 0 0 0 0 0 0 -1.2411 2.7742 0.9444 H 0 0 0 0 0 0 -1.2707 2.8191 -0.8248 H 0 0 0 0 0 0 3.2922 6.8250 -0.3424 H 0 0 0 0 0 0 1.7987 5.9661 -0.4930 H 0 0 0 0 0 0 1.5783 7.1472 1.5719 H 0 0 0 0 0 0 1.9210 5.5018 2.0824 H 0 0 0 0 0 0 3.2775 6.9325 3.1594 H 0 0 0 0 0 0 5.1452 5.9058 0.2949 H 0 0 0 0 0 0 5.3081 4.2012 0.5785 H 0 0 0 0 0 0 6.4386 4.6391 -1.5004 H 0 0 0 0 0 0 4.9750 3.7770 -1.9325 H 0 0 0 0 0 0 5.2639 5.6277 -3.2130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00040188 > -22.086 > 9.59033e-05 > 1 > ZINC00040188-148 $$$$ ZINC00040188 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.3165 2.0213 -0.1884 C 0 0 0 0 0 0 -0.0208 1.3480 -0.0632 N 0 0 0 0 0 0 1.1853 2.0899 -0.0069 C 0 0 0 0 0 0 2.3713 1.4650 0.1020 C 0 0 0 0 0 0 2.4411 -0.0189 0.1711 C 0 0 0 0 0 0 3.5170 -0.5983 0.2693 O 0 0 0 0 0 0 1.2375 -0.6163 0.1129 N 0 0 0 0 0 0 1.2341 -1.6234 0.1567 H 0 0 0 0 0 0 0.0226 -0.0200 0.0007 C 0 0 0 0 0 0 -0.9946 -0.7010 -0.0406 O 0 0 0 0 0 0 3.3582 2.4033 0.1313 N 0 0 0 0 0 0 4.3438 2.1837 0.2343 H 0 0 0 0 0 0 2.7785 3.6164 0.0402 C 0 0 0 0 0 0 3.4284 4.7907 0.0295 N 0 0 0 0 0 0 2.7649 6.0849 0.1955 C 0 0 0 0 0 0 2.4705 6.3977 1.6729 C 0 0 0 0 0 0 3.6948 6.4812 2.3703 O 0 0 0 0 0 0 4.8722 4.8812 -0.1927 C 0 0 0 0 0 0 5.2409 4.6283 -1.6645 C 0 0 0 0 0 0 4.5826 5.5838 -2.4735 O 0 0 0 0 0 0 -1.8319 1.6899 -1.0924 H 0 0 0 0 0 0 -1.9568 1.7759 0.6615 H 0 0 0 0 0 0 -1.2332 3.1058 -0.2363 H 0 0 0 0 0 0 3.3754 6.8811 -0.2353 H 0 0 0 0 0 0 1.8399 6.0975 -0.3807 H 0 0 0 0 0 0 1.9521 7.3551 1.7534 H 0 0 0 0 0 0 1.8310 5.6432 2.1332 H 0 0 0 0 0 0 3.5543 6.8759 3.2230 H 0 0 0 0 0 0 5.2472 5.8573 0.1198 H 0 0 0 0 0 0 5.3818 4.1611 0.4485 H 0 0 0 0 0 0 6.3198 4.7275 -1.7973 H 0 0 0 0 0 0 4.9704 3.6209 -1.9849 H 0 0 0 0 0 0 4.9859 5.5957 -3.3338 H 0 0 0 0 0 0 1.4398 3.4366 -0.0461 N 0 3 0 0 0 0 0.7501 4.1669 -0.1544 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC00040188 > -10.0617 > 5.73592e-05 > 1 > ZINC00040188-149 $$$$ ZINC00040762 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 6.0396 5.5068 4.1729 C 0 0 0 0 0 0 4.7071 5.5258 4.6317 C 0 0 0 0 0 0 3.7936 4.5475 4.1911 C 0 0 0 0 0 0 4.2242 3.5503 3.2861 C 0 0 0 0 0 0 5.5592 3.5264 2.8256 C 0 0 0 0 0 0 6.4649 4.5092 3.2728 C 0 0 0 0 0 0 3.2770 2.5159 2.8113 C 0 0 0 0 0 0 2.0825 2.4463 3.2773 N 0 0 0 0 0 0 1.3524 1.3989 2.8002 N 0 0 2 0 0 0 1.9064 0.7281 1.6215 C 0 0 2 0 0 0 1.8905 -0.3504 1.7850 H 0 0 0 0 0 0 3.6125 1.3025 1.5664 S 0 0 0 0 0 0 1.1258 1.1037 0.3482 C 0 0 1 0 0 0 1.1895 2.1822 0.1963 H 0 0 0 0 0 0 1.5935 0.3341 -0.9100 C 0 0 2 0 0 0 2.6764 0.1991 -0.9055 H 0 0 0 0 0 0 1.1848 0.9932 -2.2426 C 0 0 1 0 0 0 0.1214 1.2433 -2.2377 H 0 0 0 0 0 0 2.0102 2.2346 -2.6222 C 0 0 0 0 0 0 1.7461 2.5380 -3.9851 O 0 0 0 0 0 0 1.4184 0.0606 -3.2818 O 0 0 0 0 0 0 0.9799 -0.9458 -0.9373 O 0 0 0 0 0 0 -0.2244 0.7307 0.5378 O 0 0 0 0 0 0 6.7375 6.2577 4.5150 H 0 0 0 0 0 0 4.3843 6.2898 5.3241 H 0 0 0 0 0 0 2.7747 4.5702 4.5508 H 0 0 0 0 0 0 5.9022 2.7656 2.1403 H 0 0 0 0 0 0 7.4884 4.4960 2.9270 H 0 0 0 0 0 0 0.3422 1.5236 2.7707 H 0 0 0 0 0 0 1.7486 3.0845 -1.9898 H 0 0 0 0 0 0 3.0788 2.0492 -2.4969 H 0 0 0 0 0 0 2.1959 3.3398 -4.2150 H 0 0 0 0 0 0 1.4687 0.6169 -4.0578 H 0 0 0 0 0 0 1.0189 -1.1736 -1.8673 H 0 0 0 0 0 0 -0.2446 -0.1591 0.1821 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC00040762 > 10_R_12_9_13_11 > 13_R_23_10_15_14 > 15_S_22_13_17_16 > 17_R_21_15_19_18 > 28.4342 > 6.40113e-05 > 1 > 9_S_8_10_29 > 10_R_12_9_13_11 > 13_R_23_10_15_14 > 15_S_22_13_17_16 > 17_R_21_15_19_18 > 9_S_8_10_29 > 10_R_12_9_13_11 > 13_R_23_10_15_14 > 15_S_22_13_17_16 > 17_R_21_15_19_18 > ZINC00040762-150 $$$$ ZINC00040788 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.1446 6.8910 5.0472 C 0 0 0 0 0 0 0.4042 7.6381 3.8829 C 0 0 0 0 0 0 0.7198 6.9805 2.6778 C 0 0 0 0 0 0 0.7821 5.5720 2.6250 C 0 0 0 0 0 0 0.5174 4.8275 3.7986 C 0 0 0 0 0 0 0.1999 5.4853 5.0028 C 0 0 0 0 0 0 1.0913 4.9876 1.4496 N 0 0 0 0 0 0 1.2084 3.5560 1.2523 C 0 0 2 0 0 0 1.9249 3.1706 1.9838 H 0 0 0 0 0 0 1.6829 3.3085 -0.1870 C 0 0 1 0 0 0 2.6420 3.8061 -0.3422 H 0 0 0 0 0 0 1.8206 1.7858 -0.4407 C 0 0 2 0 0 0 1.9887 1.6050 -1.5039 H 0 0 0 0 0 0 0.5681 1.0081 0.0191 C 0 0 1 0 0 0 0.7928 -0.0583 0.0714 H 0 0 0 0 0 0 0.0774 1.4950 1.4050 C 0 0 1 0 0 0 0.8196 1.1973 2.1492 H 0 0 0 0 0 0 -0.0231 2.9203 1.3779 O 0 0 0 0 0 0 -1.2830 0.9096 1.8213 C 0 0 0 0 0 0 -1.4394 0.9848 3.2283 O 0 0 0 0 0 0 -0.4541 1.1580 -0.9489 O 0 0 0 0 0 0 2.9660 1.2894 0.2247 O 0 0 0 0 0 0 0.7259 3.8969 -1.0399 O 0 0 0 0 0 0 -0.0999 7.3942 5.9718 H 0 0 0 0 0 0 0.3610 8.7169 3.9130 H 0 0 0 0 0 0 0.9179 7.5718 1.7960 H 0 0 0 0 0 0 0.5363 3.7471 3.7925 H 0 0 0 0 0 0 -0.0059 4.9060 5.8909 H 0 0 0 0 0 0 1.0469 5.5447 0.6065 H 0 0 0 0 0 0 -2.0970 1.4303 1.3151 H 0 0 0 0 0 0 -1.3439 -0.1397 1.5296 H 0 0 0 0 0 0 -2.3346 0.7711 3.4429 H 0 0 0 0 0 0 -0.4559 2.0744 -1.1997 H 0 0 0 0 0 0 3.7344 1.6058 -0.2271 H 0 0 0 0 0 0 -0.0108 4.0602 -0.4569 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC00040788 > 8_S_18_7_10_9 > 10_R_23_8_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > 23.7457 > 7.95379e-05 > 1 > 8_S_18_7_10_9 > 10_R_23_8_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > 8_S_18_7_10_9 > 10_R_23_8_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > ZINC00040788-151 $$$$ ZINC00040789 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.8485 2.0437 4.7268 C 0 0 0 0 0 0 1.4667 2.0298 4.4578 C 0 0 0 0 0 0 0.9771 2.5738 3.2547 C 0 0 0 0 0 0 1.8629 3.1212 2.3053 C 0 0 0 0 0 0 3.2453 3.1554 2.5913 C 0 0 0 0 0 0 3.7368 2.6123 3.7943 C 0 0 0 0 0 0 1.3873 3.6479 1.1594 N 0 0 0 0 0 0 1.4147 2.9225 -0.1098 C 0 0 1 0 0 0 1.1024 1.3718 0.0022 C 0 0 1 0 0 0 1.6019 0.9564 0.8777 H 0 0 0 0 0 0 -0.4167 1.0300 0.0204 C 0 0 2 0 0 0 -0.5443 -0.0088 -0.2909 H 0 0 0 0 0 0 -1.2351 1.9304 -0.9198 C 0 0 1 0 0 0 -2.3034 1.7935 -0.7459 H 0 0 0 0 0 0 -0.8519 3.3992 -0.7482 C 0 0 0 0 0 0 0.5396 3.5078 -1.0354 O 0 0 0 0 0 0 -0.9753 1.6206 -2.2739 O 0 0 0 0 0 0 -0.9839 1.0576 1.3132 O 0 0 0 0 0 0 1.6429 0.6646 -1.0977 O 0 0 0 0 0 0 2.8179 3.1920 -0.6987 C 0 0 0 0 0 0 3.1212 4.5778 -0.6238 O 0 0 0 0 0 0 3.2248 1.6273 5.6502 H 0 0 0 0 0 0 0.7784 1.6060 5.1741 H 0 0 0 0 0 0 -0.0860 2.5755 3.0684 H 0 0 0 0 0 0 3.9433 3.5992 1.8958 H 0 0 0 0 0 0 4.7966 2.6360 4.0019 H 0 0 0 0 0 0 1.9534 4.4729 0.9867 H 0 0 0 0 0 0 -1.0845 3.7550 0.2569 H 0 0 0 0 0 0 -1.4130 4.0279 -1.4404 H 0 0 0 0 0 0 -0.4383 2.3322 -2.6027 H 0 0 0 0 0 0 -1.7875 0.5605 1.2950 H 0 0 0 0 0 0 1.0301 0.7738 -1.8148 H 0 0 0 0 0 0 3.5645 2.6073 -0.1599 H 0 0 0 0 0 0 2.8495 2.8650 -1.7393 H 0 0 0 0 0 0 2.4299 5.0176 -1.1017 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 19 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00040789 > 8_R_16_7_9_20 > 9_R_19_8_11_10 > 11_S_18_9_13_12 > 13_R_17_11_15_14 > 26.3707 > 0.000101989 > 1 > 8_R_16_7_9_20 > 9_R_19_8_11_10 > 11_S_18_9_13_12 > 13_R_17_11_15_14 > 8_R_16_7_9_20 > 9_R_19_8_11_10 > 11_S_18_9_13_12 > 13_R_17_11_15_14 > ZINC00040789-152 $$$$ ZINC00041059 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.5213 -1.6541 5.2123 C 0 0 0 0 0 0 1.9418 -1.2779 3.8642 C 0 0 0 0 0 0 0.7032 -0.6050 3.7918 C 0 0 0 0 0 0 0.1606 -0.2575 2.5386 C 0 0 0 0 0 0 0.8593 -0.5868 1.3613 C 0 0 0 0 0 0 2.0961 -1.2572 1.4256 C 0 0 0 0 0 0 2.6362 -1.6057 2.6798 C 0 0 0 0 0 0 0.1889 -0.1039 -0.2297 S 0 0 0 0 0 0 -1.1515 -0.6880 -0.3640 O 0 0 0 0 0 0 1.2151 -0.2998 -1.2642 O 0 0 0 0 0 0 -0.0296 1.5789 -0.0557 N 0 0 2 0 0 0 1.1551 2.4194 0.0562 C 0 0 2 0 0 0 1.9744 1.8438 0.4905 H 0 0 0 0 0 0 0.8260 3.6356 0.9360 C 0 0 2 0 0 0 -0.1419 4.0522 0.6491 H 0 0 0 0 0 0 1.9082 4.7283 0.8090 C 0 0 2 0 0 0 1.5154 5.6750 1.1839 H 0 0 0 0 0 0 2.3803 4.8880 -0.6564 C 0 0 2 0 0 0 3.1632 5.6423 -0.7459 H 0 0 0 0 0 0 1.2370 5.1199 -1.6483 C 0 0 0 0 0 0 0.6948 3.8216 -1.8376 O 0 0 0 0 0 0 1.6305 2.9230 -1.3282 C 0 0 1 0 0 0 1.8012 2.1048 -2.0310 H 0 0 0 0 0 0 2.8128 3.6197 -1.1079 O 0 0 0 0 0 0 3.0325 4.3739 1.6011 O 0 0 0 0 0 0 0.7885 3.2383 2.2903 O 0 0 0 0 0 0 2.1575 -2.6356 5.5176 H 0 0 0 0 0 0 3.6105 -1.6883 5.1745 H 0 0 0 0 0 0 2.2351 -0.9294 5.9753 H 0 0 0 0 0 0 0.1649 -0.3517 4.6941 H 0 0 0 0 0 0 -0.7851 0.2597 2.4747 H 0 0 0 0 0 0 2.6222 -1.5008 0.5138 H 0 0 0 0 0 0 3.5831 -2.1245 2.7271 H 0 0 0 0 0 0 -0.7038 1.7794 0.6801 H 0 0 0 0 0 0 1.6269 5.4789 -2.6017 H 0 0 0 0 0 0 0.4918 5.8313 -1.2913 H 0 0 0 0 0 0 3.5933 3.8386 1.0511 H 0 0 0 0 0 0 1.6518 3.4776 2.6220 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 26 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 25 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 M END > ZINC00041059 > 12_R_11_22_14_13 > 14_R_26_16_12_15 > 16_R_25_18_14_17 > 18_S_24_16_20_19 > 22_S_24_21_12_23 > 2.51596 > 6.63639e-05 > 1 > 11_S_8_12_34 > 12_R_11_22_14_13 > 14_R_26_16_12_15 > 16_R_25_18_14_17 > 18_S_24_16_20_19 > 22_S_24_21_12_23 > 11_S_8_12_34 > 12_R_11_22_14_13 > 14_R_26_16_12_15 > 16_R_25_18_14_17 > 18_S_24_16_20_19 > 22_S_24_21_12_23 > ZINC00041059-153 $$$$ ZINC00041606 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.1395 0.9771 0.0048 C 0 0 0 0 0 0 -0.5096 1.5888 1.2595 C 0 0 0 0 0 0 -0.5343 3.1247 1.1310 C 0 0 0 0 0 0 -1.3570 3.5607 -0.1108 C 0 0 0 0 0 0 -0.7104 2.9166 -1.3668 C 0 0 0 0 0 0 -0.6867 1.3811 -1.2297 C 0 0 0 0 0 0 -2.1277 0.8543 -1.0812 C 0 0 0 0 0 0 -2.8053 1.4512 0.1812 C 0 0 0 0 0 0 -1.9497 1.0611 1.4166 C 0 0 0 0 0 0 -2.7988 3.0000 0.0450 C 0 0 0 0 0 0 -4.2530 0.8870 0.2693 C 0 0 0 0 0 0 -5.1196 1.4330 1.4108 C 0 0 0 0 0 0 -4.9532 1.0457 2.5664 O 0 0 0 0 0 0 -6.0618 2.3280 1.0847 N 0 0 0 0 0 0 -6.8728 2.8838 2.0705 N 0 0 0 0 0 0 -1.3479 5.1154 -0.1792 C 0 0 0 0 0 0 -2.1882 5.7445 -1.2974 C 0 0 0 0 0 0 -1.7886 5.7421 -2.4608 O 0 0 0 0 0 0 -3.3543 6.3009 -0.9424 N 0 0 0 0 0 0 -4.1809 6.8727 -1.9058 N 0 0 0 0 0 0 0.1863 -0.1093 0.0927 H 0 0 0 0 0 0 1.1692 1.3223 -0.0978 H 0 0 0 0 0 0 0.0728 1.3095 2.1383 H 0 0 0 0 0 0 0.4868 3.5026 1.0605 H 0 0 0 0 0 0 -0.9552 3.5584 2.0394 H 0 0 0 0 0 0 0.3033 3.2940 -1.5085 H 0 0 0 0 0 0 -1.2598 3.1847 -2.2699 H 0 0 0 0 0 0 -0.2344 0.9480 -2.1227 H 0 0 0 0 0 0 -2.6999 1.1043 -1.9760 H 0 0 0 0 0 0 -2.1151 -0.2353 -1.0249 H 0 0 0 0 0 0 -1.9381 -0.0222 1.5442 H 0 0 0 0 0 0 -2.3793 1.4671 2.3331 H 0 0 0 0 0 0 -3.2647 3.4594 0.9178 H 0 0 0 0 0 0 -3.4103 3.2824 -0.8130 H 0 0 0 0 0 0 -4.7720 1.0577 -0.6745 H 0 0 0 0 0 0 -4.2125 -0.1965 0.3874 H 0 0 0 0 0 0 -6.1790 2.6351 0.1295 H 0 0 0 0 0 0 -7.7404 2.3531 2.1237 H 0 0 0 0 0 0 -6.3951 2.7542 2.9639 H 0 0 0 0 0 0 -1.6750 5.5272 0.7761 H 0 0 0 0 0 0 -0.3237 5.4658 -0.3119 H 0 0 0 0 0 0 -3.6651 6.2886 0.0186 H 0 0 0 0 0 0 -3.9957 7.8732 -1.9496 H 0 0 0 0 0 0 -3.9061 6.4842 -2.8095 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 M END > ZINC00041606 > 31.0129 > 7.85221e-05 > 1 > ZINC00041606-154 $$$$ ZINC00046810 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.8516 3.6122 -0.2176 C 0 0 0 0 0 0 1.0444 2.1149 -0.0951 C 0 0 0 0 0 0 -0.0509 1.2807 0.2058 C 0 0 0 0 0 0 0.1303 -0.1111 0.3212 C 0 0 0 0 0 0 1.4057 -0.6826 0.1388 C 0 0 0 0 0 0 2.5024 0.1556 -0.1604 C 0 0 0 0 0 0 2.3218 1.5476 -0.2759 C 0 0 0 0 0 0 1.5403 -2.0160 0.2563 N 0 0 0 0 0 0 2.7755 -2.7911 0.2704 C 0 0 0 0 0 0 2.4440 -4.2681 0.0366 C 0 0 1 0 0 0 3.7305 -5.1499 0.0065 C 0 0 1 0 0 0 4.3491 -4.8692 0.8601 H 0 0 0 0 0 0 3.4042 -6.6583 0.0810 C 0 0 1 0 0 0 4.3132 -7.2008 0.3459 H 0 0 0 0 0 0 2.3231 -6.9757 1.1254 C 0 0 1 0 0 0 2.7568 -6.8932 2.1236 H 0 0 0 0 0 0 1.1402 -5.9994 1.0181 C 0 0 0 0 0 0 1.6195 -4.6607 1.0969 O 0 0 0 0 0 0 1.8823 -8.3105 0.9124 O 0 0 0 0 0 0 2.9853 -7.1812 -1.1703 O 0 0 0 0 0 0 4.4529 -4.9776 -1.1908 O 0 0 0 0 0 0 1.7665 -4.3017 -1.1946 O 0 0 0 0 0 0 1.0022 4.0912 0.7500 H 0 0 0 0 0 0 1.5612 4.0393 -0.9269 H 0 0 0 0 0 0 -0.1542 3.8487 -0.5660 H 0 0 0 0 0 0 -1.0348 1.7029 0.3491 H 0 0 0 0 0 0 -0.7226 -0.7330 0.5498 H 0 0 0 0 0 0 3.4920 -0.2500 -0.3044 H 0 0 0 0 0 0 3.1704 2.1756 -0.5043 H 0 0 0 0 0 0 0.7618 -2.5276 0.6566 H 0 0 0 0 0 0 3.4617 -2.4621 -0.5122 H 0 0 0 0 0 0 3.2819 -2.6813 1.2305 H 0 0 0 0 0 0 0.4411 -6.1655 1.8377 H 0 0 0 0 0 0 0.5792 -6.1561 0.0951 H 0 0 0 0 0 0 1.2376 -8.5236 1.5718 H 0 0 0 0 0 0 2.4790 -7.9514 -0.9262 H 0 0 0 0 0 0 3.9429 -5.4972 -1.8092 H 0 0 0 0 0 0 1.4625 -3.4089 -1.3123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00046810 > 10_S_18_22_11_9 > 11_R_21_10_13_12 > 13_R_20_11_15_14 > 15_R_19_13_17_16 > 14.0335 > 8.84738e-05 > 1 > 10_S_18_22_11_9 > 11_R_21_10_13_12 > 13_R_20_11_15_14 > 15_R_19_13_17_16 > 10_S_18_22_11_9 > 11_R_21_10_13_12 > 13_R_20_11_15_14 > 15_R_19_13_17_16 > ZINC00046810-155 $$$$ ZINC00046827 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.0884 4.3178 -8.4615 C 0 0 0 0 0 0 -0.4369 4.8860 -7.1955 C 0 0 0 0 0 0 -1.6617 4.9730 -5.8419 S 0 0 0 0 0 0 -2.0525 3.5952 -5.5157 O 0 0 0 0 0 0 -2.6840 5.9494 -6.2439 O 0 0 0 0 0 0 -0.7506 5.6448 -4.4581 C 0 0 0 0 0 0 -0.8749 7.0087 -4.1292 C 0 0 0 0 0 0 -0.1423 7.5336 -3.0464 C 0 0 0 0 0 0 0.7242 6.6957 -2.3148 C 0 0 0 0 0 0 0.8718 5.3362 -2.6651 C 0 0 0 0 0 0 0.1181 4.8046 -3.7379 C 0 0 0 0 0 0 1.7726 4.5881 -1.8661 N 0 0 0 0 0 0 2.3337 3.3915 -2.1006 C 0 0 0 0 0 0 2.1296 2.7121 -3.1041 O 0 0 0 0 0 0 3.2833 2.8585 -1.0322 C 0 0 0 0 0 0 2.5844 1.9653 -0.1315 N 0 0 0 0 0 0 1.8503 0.8732 -0.3632 C 0 0 0 0 0 0 1.4099 0.3389 0.7655 N 0 0 0 0 0 0 1.9300 1.1752 1.7386 N 0 0 0 0 0 0 2.6339 2.1384 1.2125 N 0 0 0 0 0 0 1.4359 7.1910 -1.2583 O 0 0 0 0 0 0 -1.4826 3.3171 -8.2791 H 0 0 0 0 0 0 -1.9215 4.9436 -8.7843 H 0 0 0 0 0 0 -0.3748 4.2548 -9.2827 H 0 0 0 0 0 0 -0.0565 5.8920 -7.3611 H 0 0 0 0 0 0 0.3820 4.2539 -6.8554 H 0 0 0 0 0 0 -1.5438 7.6382 -4.6992 H 0 0 0 0 0 0 -0.2551 8.5765 -2.7886 H 0 0 0 0 0 0 0.1738 3.7650 -4.0246 H 0 0 0 0 0 0 2.0662 5.0920 -1.0390 H 0 0 0 0 0 0 3.7322 3.6762 -0.4668 H 0 0 0 0 0 0 4.0945 2.3056 -1.5062 H 0 0 0 0 0 0 1.6407 0.4746 -1.3453 H 0 0 0 0 0 0 1.2477 8.0982 -1.0662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 34 1 0 0 0 M END > ZINC00046827 > -46.7369 > 0.00013452 > 1 > ZINC00046827-156 $$$$ ZINC00050943 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -3.0073 1.0512 0.9157 C 0 0 0 0 0 0 -2.1105 1.8132 1.8776 C 0 0 0 0 0 0 -2.6490 2.2198 3.1177 C 0 0 0 0 0 0 -1.8677 2.9302 4.0544 C 0 0 0 0 0 0 -0.5171 3.2315 3.7411 C 0 0 0 0 0 0 0.0255 2.8352 2.5051 C 0 0 0 0 0 0 -0.7612 2.1347 1.5725 C 0 0 0 0 0 0 0.0343 1.6758 0.0200 S 0 0 0 0 0 0 1.3362 2.3455 -0.0916 O 0 0 0 0 0 0 -0.9462 1.7566 -1.0699 O 0 0 0 0 0 0 0.3593 0.0232 0.2379 N 0 0 0 0 0 0 0.5589 4.1331 4.8729 S 0 0 0 0 0 0 0.3696 3.6531 6.2477 O 0 0 0 0 0 0 1.9006 4.2169 4.2829 O 0 0 0 0 0 0 -0.0639 5.7125 4.8123 N 0 0 0 0 0 0 -2.5037 3.3395 5.3731 C 0 0 0 0 0 0 -2.5082 0.1642 0.5276 H 0 0 0 0 0 0 -3.9251 0.7212 1.4032 H 0 0 0 0 0 0 -3.2893 1.6867 0.0753 H 0 0 0 0 0 0 -3.6770 1.9838 3.3550 H 0 0 0 0 0 0 1.0539 3.0664 2.2693 H 0 0 0 0 0 0 1.0810 -0.2480 -0.4265 H 0 0 0 0 0 0 -0.4942 -0.5064 0.0833 H 0 0 0 0 0 0 0.3234 6.2312 5.5975 H 0 0 0 0 0 0 0.2210 6.1378 3.9329 H 0 0 0 0 0 0 -2.3332 4.3954 5.5824 H 0 0 0 0 0 0 -3.5819 3.1792 5.3641 H 0 0 0 0 0 0 -2.0881 2.7543 6.1941 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC00050943 > -40.6964 > 2.97138e-05 > 1 > ZINC00050943-157 $$$$ ZINC00051582 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -1.1672 1.5649 0.3496 C 0 0 0 0 0 0 0.0988 0.9476 0.3443 C 0 0 0 0 0 0 1.2747 1.6945 0.0911 C 0 0 0 0 0 0 1.1547 3.0942 -0.1219 C 0 0 0 0 0 0 -0.1163 3.7022 -0.1190 C 0 0 0 0 0 0 -1.2869 2.9545 0.1107 C 0 0 0 0 0 0 -2.4814 3.6414 0.0945 O 0 0 0 0 0 0 -3.6882 2.9121 0.2768 C 0 0 0 0 0 0 -4.8784 3.8861 0.2160 C 0 0 1 0 0 0 -4.6605 4.7090 -0.4673 H 0 0 0 0 0 0 -6.1929 3.2117 -0.2069 C 0 0 0 0 0 0 -7.2565 4.1379 -0.0286 O 0 0 0 0 0 0 -5.1625 4.3998 1.4969 O 0 0 0 0 0 0 2.2440 3.8940 -0.3329 O 0 0 0 0 0 0 2.6179 1.0089 0.0893 C 0 0 0 0 0 0 3.6453 1.6140 0.4036 O 0 0 0 0 0 0 2.6337 -0.2590 -0.3466 N 0 0 0 0 0 0 3.8296 -0.9720 -0.4273 N 0 0 0 0 0 0 -2.0318 0.9504 0.5482 H 0 0 0 0 0 0 0.1523 -0.1110 0.5506 H 0 0 0 0 0 0 -0.1956 4.7664 -0.2881 H 0 0 0 0 0 0 -3.7729 2.1868 -0.5340 H 0 0 0 0 0 0 -3.6909 2.3626 1.2198 H 0 0 0 0 0 0 -6.1430 2.8957 -1.2502 H 0 0 0 0 0 0 -6.3839 2.3216 0.3957 H 0 0 0 0 0 0 -8.0650 3.7356 -0.3132 H 0 0 0 0 0 0 -6.0505 4.7341 1.4059 H 0 0 0 0 0 0 3.0576 3.4447 -0.1226 H 0 0 0 0 0 0 1.7833 -0.6974 -0.6677 H 0 0 0 0 0 0 4.5716 -0.3115 -0.6625 H 0 0 0 0 0 0 4.0537 -1.3466 0.4932 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC00051582 > 9_R_13_8_11_10 > 30.6341 > 7.66871e-05 > 1 > 9_R_13_8_11_10 > 9_R_13_8_11_10 > ZINC00051582-158 $$$$ ZINC00051802 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.6215 5.6113 -3.5457 C 0 0 0 0 0 0 0.0967 6.7113 -3.8510 C 0 0 0 0 0 0 1.5366 6.6222 -3.8058 C 0 0 0 0 0 0 2.1132 5.4912 -3.4642 N 0 0 0 0 0 0 1.4117 4.3612 -3.1361 C 0 0 0 0 0 0 1.9987 3.3384 -2.7943 O 0 0 0 0 0 0 -0.0001 4.4171 -3.2117 N 0 0 0 0 0 0 -0.8385 3.2241 -2.8131 C 0 0 1 0 0 0 -1.8790 3.5150 -2.9626 H 0 0 0 0 0 0 -0.4859 1.9254 -3.5803 C 0 0 1 0 0 0 0.3414 2.0747 -4.2752 H 0 0 0 0 0 0 -0.1483 0.9437 -2.4554 C 0 0 2 0 0 0 -0.5858 -0.0433 -2.6117 H 0 0 0 0 0 0 -0.7553 1.6036 -1.2059 C 0 0 2 0 0 0 -1.8197 1.3604 -1.1798 H 0 0 0 0 0 0 -0.6209 2.9935 -1.4599 O 0 0 0 0 0 0 -0.0946 1.2295 0.1309 C 0 0 0 0 0 0 -0.9804 1.5007 1.2023 O 0 0 0 0 0 0 1.2521 0.7651 -2.3528 O 0 0 0 0 0 0 -1.5905 1.4345 -4.3156 O 0 0 0 0 0 0 2.3208 7.6671 -4.0992 N 0 0 0 0 0 0 -0.8079 8.4048 -4.3441 Br 0 0 0 0 0 0 -1.6987 5.6807 -3.5695 H 0 0 0 0 0 0 0.1408 0.1644 0.1475 H 0 0 0 0 0 0 0.8452 1.7688 0.2596 H 0 0 0 0 0 0 -0.5023 1.4193 2.0137 H 0 0 0 0 0 0 1.6570 1.6374 -2.3861 H 0 0 0 0 0 0 -1.2966 0.6725 -4.7936 H 0 0 0 0 0 0 1.9193 8.5564 -4.3536 H 0 0 0 0 0 0 3.3198 7.5421 -4.0371 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC00051802 > 8_R_16_7_10_9 > 10_R_20_8_12_11 > 12_S_19_10_14_13 > 14_R_16_12_17_15 > -0.739641 > 0.000124042 > 1 > 8_R_16_7_10_9 > 10_R_20_8_12_11 > 12_S_19_10_14_13 > 14_R_16_12_17_15 > 8_R_16_7_10_9 > 10_R_20_8_12_11 > 12_S_19_10_14_13 > 14_R_16_12_17_15 > ZINC00051802-159 $$$$ ZINC00051928 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.0853 1.7903 -1.1380 C 0 0 0 0 0 0 1.0379 2.1692 -0.1341 C 0 0 0 0 0 0 0.1413 1.4086 0.5730 C 0 0 0 0 0 0 -0.5941 2.2588 1.4024 N 0 0 0 0 0 0 -0.2091 3.4785 1.2186 N 0 0 0 0 0 0 0.7786 3.4686 0.2901 N 0 0 0 0 0 0 1.4110 4.6809 -0.0983 C 0 0 0 0 0 0 0.7951 5.9746 -0.0498 C 0 0 0 0 0 0 1.6260 6.8902 -0.4706 N 0 0 0 0 0 0 2.7947 6.1867 -0.7992 O 0 0 0 0 0 0 2.6319 4.8124 -0.5609 N 0 0 0 0 0 0 -0.5042 6.3246 0.3497 N 0 0 0 0 0 0 0.0263 -0.0874 0.5625 C 0 0 0 0 0 0 1.0386 -0.7820 0.6646 O 0 0 0 0 0 0 -1.2092 -0.6292 0.4222 N 0 0 0 0 0 0 -2.4197 0.0746 -0.0303 C 0 0 0 0 0 0 -2.9244 -0.5488 -1.3431 C 0 0 0 0 0 0 -3.1339 -1.9442 -1.1711 O 0 0 0 0 0 0 -1.9464 -2.6330 -0.8003 C 0 0 0 0 0 0 -1.4351 -2.0765 0.5369 C 0 0 0 0 0 0 2.0141 2.4066 -2.0345 H 0 0 0 0 0 0 3.0845 1.9147 -0.7192 H 0 0 0 0 0 0 1.9866 0.7495 -1.4469 H 0 0 0 0 0 0 -1.1300 5.6503 0.7661 H 0 0 0 0 0 0 -0.7706 7.2965 0.3970 H 0 0 0 0 0 0 -3.1842 -0.0107 0.7429 H 0 0 0 0 0 0 -2.2773 1.1403 -0.1990 H 0 0 0 0 0 0 -2.2144 -0.3749 -2.1535 H 0 0 0 0 0 0 -3.8653 -0.0859 -1.6417 H 0 0 0 0 0 0 -1.1900 -2.5337 -1.5808 H 0 0 0 0 0 0 -2.1695 -3.6960 -0.7055 H 0 0 0 0 0 0 -0.5434 -2.6255 0.8443 H 0 0 0 0 0 0 -2.1757 -2.2535 1.3176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00051928 > 45.0259 > 0.000110921 > 1 > ZINC00051928-160 $$$$ ZINC00053379 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.2221 0.4915 -0.5679 C 0 0 0 0 0 0 0.0049 0.7974 0.3004 C 0 0 0 0 0 0 -0.3856 1.1907 1.6487 N 0 0 0 0 0 0 -0.6744 2.4380 2.0407 C 0 0 0 0 0 0 -0.6380 3.4071 1.2851 O 0 0 0 0 0 0 -1.0666 2.6223 3.5098 C 0 0 2 0 0 0 -2.1480 2.7479 3.5881 H 0 0 0 0 0 0 -0.3322 3.7699 4.2104 C 0 0 2 0 0 0 0.7085 3.7878 3.8776 H 0 0 0 0 0 0 -0.4305 3.3705 5.6772 C 0 0 1 0 0 0 -1.2809 3.8483 6.1678 H 0 0 0 0 0 0 -0.6482 1.8385 5.6182 C 0 0 2 0 0 0 0.0665 1.2563 6.2032 H 0 0 0 0 0 0 -0.6600 1.4832 4.2665 O 0 0 0 0 0 0 -1.9807 1.4706 6.1885 N 0 0 0 0 0 0 -3.0351 0.7994 5.6009 C 0 0 0 0 0 0 -4.0749 0.5989 6.3681 N 0 0 0 0 0 0 -3.6903 1.1456 7.5852 C 0 0 0 0 0 0 -2.3794 1.6819 7.4898 C 0 0 0 0 0 0 -1.6819 2.2811 8.4943 N 0 0 0 0 0 0 -2.3901 2.3216 9.6277 C 0 0 0 0 0 0 -3.6268 1.8642 9.8558 N 0 0 0 0 0 0 -4.3059 1.2688 8.8538 C 0 0 0 0 0 0 -5.5362 0.8174 9.1102 N 0 0 0 0 0 0 0.7731 3.7426 6.3160 O 0 0 0 0 0 0 -0.9222 5.0435 4.0079 O 0 0 0 0 0 0 -0.9201 0.1795 -1.5681 H 0 0 0 0 0 0 -1.8262 -0.3085 -0.1392 H 0 0 0 0 0 0 -1.8566 1.3721 -0.6772 H 0 0 0 0 0 0 0.6421 -0.0851 0.3664 H 0 0 0 0 0 0 0.6086 1.5802 -0.1639 H 0 0 0 0 0 0 -0.4072 0.4855 2.3726 H 0 0 0 0 0 0 -3.0147 0.4584 4.5745 H 0 0 0 0 0 0 -1.8990 2.7861 10.4720 H 0 0 0 0 0 0 -6.0457 0.3712 8.3621 H 0 0 0 0 0 0 -5.9263 0.9319 10.0309 H 0 0 0 0 0 0 0.7760 4.6886 6.3492 H 0 0 0 0 0 0 -0.9060 5.2229 3.0750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 25 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 M END > ZINC00053379 > 6_S_14_4_8_7 > 8_S_26_6_10_9 > 10_S_25_12_8_11 > 12_S_14_15_10_13 > 6.16093 > 5.63875e-05 > 1 > 6_S_14_4_8_7 > 8_S_26_6_10_9 > 10_S_25_12_8_11 > 12_S_14_15_10_13 > 6_S_14_4_8_7 > 8_S_26_6_10_9 > 10_S_25_12_8_11 > 12_S_14_15_10_13 > ZINC00053379-161 $$$$ ZINC00053531 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.9352 4.5602 -2.3261 C 0 0 0 0 0 0 -2.2075 3.4400 -3.0970 C 0 0 0 0 0 0 -0.8381 3.6602 -2.9614 O 0 0 0 0 0 0 -0.1873 3.0866 -1.9091 C 0 0 0 0 0 0 -0.7763 2.1686 -1.1134 C 0 0 0 0 0 0 -2.1447 1.6994 -1.4748 C 0 0 0 0 0 0 -2.7655 0.8487 -0.8393 O 0 0 0 0 0 0 -2.6569 2.1974 -2.6335 O 0 0 0 0 0 0 -0.0708 1.5437 0.1058 C 0 0 1 0 0 0 0.9870 1.7865 0.0022 H 0 0 0 0 0 0 -0.5277 2.2081 1.3697 C 0 0 0 0 0 0 0.0706 3.0736 2.2427 C 0 0 0 0 0 0 -0.8869 3.3457 3.2587 C 0 0 0 0 0 0 -1.9992 2.6245 2.9308 C 0 0 0 0 0 0 -1.7939 1.9230 1.7838 O 0 0 0 0 0 0 -0.1070 -0.0085 0.1824 C 0 0 1 0 0 0 -1.1119 -0.3593 0.4051 H 0 0 0 0 0 0 0.2500 -0.6135 -1.1135 C 0 0 0 0 0 0 0.5191 -1.0826 -2.1389 N 0 0 0 0 0 0 0.8039 -0.5356 1.3024 C 0 0 0 0 0 0 2.0117 -0.3289 1.2865 O 0 0 0 0 0 0 0.2565 -1.2084 2.3141 N 0 0 0 0 0 0 1.0605 3.5301 -1.7083 O 0 0 0 0 0 0 -2.5266 3.5006 -4.5946 C 0 0 0 0 0 0 -2.6430 5.5331 -2.7221 H 0 0 0 0 0 0 -4.0146 4.4474 -2.4325 H 0 0 0 0 0 0 -2.6827 4.5308 -1.2657 H 0 0 0 0 0 0 1.0760 3.4614 2.1578 H 0 0 0 0 0 0 -0.7757 3.9883 4.1202 H 0 0 0 0 0 0 -2.9748 2.5010 3.3793 H 0 0 0 0 0 0 -0.7400 -1.3496 2.3711 H 0 0 0 0 0 0 0.8723 -1.5321 3.0439 H 0 0 0 0 0 0 1.2577 4.1387 -2.4051 H 0 0 0 0 0 0 -1.9916 2.7079 -5.1189 H 0 0 0 0 0 0 -3.5969 3.3708 -4.7582 H 0 0 0 0 0 0 -2.2182 4.4622 -5.0054 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 3 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00053531 > 9_S_11_5_16_10 > 16_S_20_18_9_17 > -19.8314 > 4.82165e-05 > 1 > 9_S_11_5_16_10 > 16_S_20_18_9_17 > 9_S_11_5_16_10 > 16_S_20_18_9_17 > ZINC00053531-162 $$$$ ZINC00053532 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.0768 -0.3575 1.9776 C 0 0 0 0 0 0 2.2707 0.1102 0.5203 C 0 0 0 0 0 0 2.2818 1.5035 0.5237 O 0 0 0 0 0 0 1.0931 2.1607 0.3993 C 0 0 0 0 0 0 -0.0474 1.5230 0.0603 C 0 0 0 0 0 0 0.0341 0.0761 -0.2948 C 0 0 0 0 0 0 -0.9261 -0.5897 -0.6836 O 0 0 0 0 0 0 1.2820 -0.4691 -0.2847 O 0 0 0 0 0 0 -1.4105 2.2412 -0.0153 C 0 0 2 0 0 0 -1.1926 3.3068 -0.0924 H 0 0 0 0 0 0 -2.1525 2.0605 1.2710 C 0 0 0 0 0 0 -2.5142 2.9143 2.2755 C 0 0 0 0 0 0 -3.2178 2.1321 3.2327 C 0 0 0 0 0 0 -3.2340 0.8585 2.7401 C 0 0 0 0 0 0 -2.5877 0.7990 1.5448 O 0 0 0 0 0 0 -2.3066 1.9511 -1.2512 C 0 0 1 0 0 0 -2.7366 0.9537 -1.1794 H 0 0 0 0 0 0 -3.4887 2.8325 -1.2452 C 0 0 0 0 0 0 -4.4224 3.5203 -1.2351 N 0 0 0 0 0 0 -1.5453 2.0800 -2.5796 C 0 0 0 0 0 0 -1.0034 3.1306 -2.9005 O 0 0 0 0 0 0 -1.4453 1.0089 -3.3649 N 0 0 0 0 0 0 1.1374 3.4687 0.6842 O 0 0 0 0 0 0 3.6241 -0.3491 -0.0329 C 0 0 0 0 0 0 2.0956 -1.4467 2.0270 H 0 0 0 0 0 0 2.8784 0.0361 2.6030 H 0 0 0 0 0 0 1.1253 -0.0055 2.3775 H 0 0 0 0 0 0 -2.3022 3.9735 2.3134 H 0 0 0 0 0 0 -3.6609 2.4610 4.1616 H 0 0 0 0 0 0 -3.6434 -0.0781 3.0913 H 0 0 0 0 0 0 -1.8127 0.1150 -3.0698 H 0 0 0 0 0 0 -0.9422 1.1053 -4.2333 H 0 0 0 0 0 0 2.0382 3.6858 0.8733 H 0 0 0 0 0 0 3.7444 0.0040 -1.0576 H 0 0 0 0 0 0 4.4340 0.0561 0.5742 H 0 0 0 0 0 0 3.6853 -1.4378 -0.0253 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 3 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00053532 > 9_R_11_5_16_10 > 16_S_20_18_9_17 > -22.4434 > 8.15319e-05 > 1 > 9_R_11_5_16_10 > 16_S_20_18_9_17 > 9_R_11_5_16_10 > 16_S_20_18_9_17 > ZINC00053532-163 $$$$ ZINC00053533 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.8681 5.0968 -0.1642 C 0 0 0 0 0 0 3.5871 5.2287 -1.0131 C 0 0 0 0 0 0 2.5072 5.2813 -0.1325 O 0 0 0 0 0 0 1.8878 4.1166 0.2151 C 0 0 0 0 0 0 2.1798 2.9431 -0.3887 C 0 0 0 0 0 0 3.1329 2.9544 -1.5320 C 0 0 0 0 0 0 3.4969 1.9403 -2.1271 O 0 0 0 0 0 0 3.5435 4.1845 -1.9451 O 0 0 0 0 0 0 1.5594 1.5775 -0.0352 C 0 0 1 0 0 0 1.6837 0.9153 -0.8933 H 0 0 0 0 0 0 2.3102 0.9564 1.0999 C 0 0 0 0 0 0 3.1349 -0.1296 1.1951 C 0 0 0 0 0 0 3.5402 -0.2073 2.5561 C 0 0 0 0 0 0 2.9329 0.8384 3.1907 C 0 0 0 0 0 0 2.1799 1.5584 2.3156 O 0 0 0 0 0 0 0.0271 1.5722 0.2193 C 0 0 2 0 0 0 -0.1844 2.0629 1.1674 H 0 0 0 0 0 0 -0.4616 0.1955 0.4125 C 0 0 0 0 0 0 -0.8481 -0.8857 0.5722 N 0 0 0 0 0 0 -0.7780 2.2804 -0.8835 C 0 0 0 0 0 0 -0.4228 2.2385 -2.0558 O 0 0 0 0 0 0 -1.8597 2.9807 -0.5454 N 0 0 0 0 0 0 1.0132 4.2309 1.2225 O 0 0 0 0 0 0 3.5826 6.5383 -1.8090 C 0 0 0 0 0 0 5.7457 5.0810 -0.8112 H 0 0 0 0 0 0 4.9500 5.9430 0.5183 H 0 0 0 0 0 0 4.8514 4.1799 0.4258 H 0 0 0 0 0 0 3.4104 -0.7877 0.3829 H 0 0 0 0 0 0 4.1921 -0.9379 3.0129 H 0 0 0 0 0 0 2.9275 1.1969 4.2101 H 0 0 0 0 0 0 -2.1684 3.0482 0.4114 H 0 0 0 0 0 0 -2.3660 3.4360 -1.2896 H 0 0 0 0 0 0 1.0602 5.1257 1.5260 H 0 0 0 0 0 0 2.6633 6.6143 -2.3905 H 0 0 0 0 0 0 3.6406 7.3900 -1.1310 H 0 0 0 0 0 0 4.4334 6.5680 -2.4905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 3 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00053533 > 9_S_11_5_16_10 > 16_R_20_18_9_17 > -21.5641 > 9.97787e-05 > 1 > 9_S_11_5_16_10 > 16_R_20_18_9_17 > 9_S_11_5_16_10 > 16_R_20_18_9_17 > ZINC00053533-164 $$$$ ZINC00053534 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 6.3209 2.8726 -2.4315 C 0 0 0 0 0 0 4.9441 2.9527 -3.1234 C 0 0 0 0 0 0 4.4289 1.6589 -3.1856 O 0 0 0 0 0 0 3.6776 1.2094 -2.1396 C 0 0 0 0 0 0 3.2521 2.0307 -1.1564 C 0 0 0 0 0 0 3.5302 3.4895 -1.2878 C 0 0 0 0 0 0 3.1791 4.3291 -0.4602 O 0 0 0 0 0 0 4.1384 3.8749 -2.4433 O 0 0 0 0 0 0 2.4690 1.5294 0.0714 C 0 0 2 0 0 0 2.6270 0.4511 0.1073 H 0 0 0 0 0 0 0.9950 1.7287 -0.1161 C 0 0 0 0 0 0 -0.0387 0.8765 -0.3885 C 0 0 0 0 0 0 -1.2135 1.6760 -0.4486 C 0 0 0 0 0 0 -0.8094 2.9580 -0.2075 C 0 0 0 0 0 0 0.5337 3.0051 0.0020 O 0 0 0 0 0 0 2.9884 2.0436 1.4424 C 0 0 2 0 0 0 2.7587 3.0994 1.5684 H 0 0 0 0 0 0 4.4575 1.9470 1.5192 C 0 0 0 0 0 0 5.6144 1.8811 1.5635 N 0 0 0 0 0 0 2.3210 1.2988 2.6086 C 0 0 0 0 0 0 2.5135 0.1021 2.7883 O 0 0 0 0 0 0 1.5050 1.9725 3.4182 N 0 0 0 0 0 0 3.4275 -0.1065 -2.1470 O 0 0 0 0 0 0 5.0778 3.4536 -4.5655 C 0 0 0 0 0 0 6.9793 2.2073 -2.9904 H 0 0 0 0 0 0 6.7769 3.8622 -2.3881 H 0 0 0 0 0 0 6.2282 2.4870 -1.4154 H 0 0 0 0 0 0 0.0441 -0.1921 -0.5286 H 0 0 0 0 0 0 -2.2259 1.3541 -0.6461 H 0 0 0 0 0 0 -1.3190 3.9095 -0.1526 H 0 0 0 0 0 0 1.2914 2.9442 3.2544 H 0 0 0 0 0 0 1.0659 1.4606 4.1677 H 0 0 0 0 0 0 3.8471 -0.4675 -2.9141 H 0 0 0 0 0 0 4.0956 3.4895 -5.0377 H 0 0 0 0 0 0 5.5122 4.4537 -4.5784 H 0 0 0 0 0 0 5.7176 2.7814 -5.1378 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 3 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00053534 > 9_R_11_5_16_10 > 16_R_20_18_9_17 > -20.3763 > 4.9763e-05 > 1 > 9_R_11_5_16_10 > 16_R_20_18_9_17 > 9_R_11_5_16_10 > 16_R_20_18_9_17 > ZINC00053534-165 $$$$ ZINC00054575 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.1592 1.5634 -0.6599 C 0 0 0 0 0 0 3.6472 1.4318 0.6428 C 0 0 0 0 0 0 2.2589 1.4947 0.8591 C 0 0 0 0 0 0 1.3743 1.6822 -0.2208 C 0 0 0 0 0 0 1.8783 1.7904 -1.5468 C 0 0 0 0 0 0 3.2813 1.7460 -1.7456 C 0 0 0 0 0 0 0.9587 1.9836 -2.7257 C 0 0 0 0 0 0 -0.1489 2.5139 -2.5999 O 0 0 0 0 0 0 1.3854 1.4940 -3.8958 N 0 0 0 0 0 0 0.6367 1.6612 -5.0601 N 0 0 2 0 0 0 1.3874 2.4428 -6.0434 C 0 0 2 0 0 0 1.3524 3.4754 -5.6904 H 0 0 0 0 0 0 0.7871 2.2444 -7.4494 C 0 0 2 0 0 0 -0.2066 1.7972 -7.3758 H 0 0 0 0 0 0 1.7826 1.2860 -8.1262 C 0 0 2 0 0 0 1.2837 0.4129 -8.5489 H 0 0 0 0 0 0 2.7490 0.8788 -7.0014 C 0 0 2 0 0 0 2.3319 0.0094 -6.4887 H 0 0 0 0 0 0 2.7025 1.9998 -6.1273 O 0 0 0 0 0 0 4.1957 0.5860 -7.4273 C 0 0 0 0 0 0 4.8648 -0.1187 -6.3946 O 0 0 0 0 0 0 2.4224 1.9929 -9.1709 O 0 0 0 0 0 0 0.7027 3.4709 -8.1747 O 0 0 0 0 0 0 0.0389 1.7571 0.0608 O 0 0 0 0 0 0 5.2267 1.5270 -0.8263 H 0 0 0 0 0 0 4.3170 1.2914 1.4787 H 0 0 0 0 0 0 1.8674 1.4055 1.8623 H 0 0 0 0 0 0 3.7060 1.8572 -2.7332 H 0 0 0 0 0 0 2.3033 1.0771 -3.9820 H 0 0 0 0 0 0 -0.2543 2.0872 -4.7989 H 0 0 0 0 0 0 4.2009 -0.0329 -8.3256 H 0 0 0 0 0 0 4.7219 1.5103 -7.6701 H 0 0 0 0 0 0 5.7695 -0.2268 -6.6470 H 0 0 0 0 0 0 1.9800 2.8437 -9.1262 H 0 0 0 0 0 0 0.0759 4.0343 -7.7431 H 0 0 0 0 0 0 -0.4606 2.0525 -0.6946 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00054575 > 11_S_19_10_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_R_19_15_20_18 > 42.0072 > 7.91396e-05 > 1 > 10_S_9_11_30 > 11_S_19_10_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_R_19_15_20_18 > 10_S_9_11_30 > 11_S_19_10_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_R_19_15_20_18 > ZINC00054575-166 $$$$ ZINC00056325 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 -2.4787 0.7359 0.0317 C 0 0 0 0 0 0 -1.2406 1.5110 -0.3929 C 0 0 0 0 0 0 -1.3484 2.5055 -1.1043 O 0 0 0 0 0 0 -0.0669 1.0580 0.0538 N 0 0 0 0 0 0 1.2321 1.6926 -0.1465 C 0 0 1 0 0 0 1.1773 2.6884 0.2975 H 0 0 0 0 0 0 2.3228 0.8728 0.5680 C 0 0 2 0 0 0 3.2293 1.4765 0.6449 H 0 0 0 0 0 0 2.6206 -0.4344 -0.1796 C 0 0 1 0 0 0 1.7553 -1.0982 -0.1242 H 0 0 0 0 0 0 2.9299 -0.1492 -1.6642 C 0 0 2 0 0 0 3.8652 0.4068 -1.7548 H 0 0 0 0 0 0 1.8441 0.6015 -2.2064 O 0 0 0 0 0 0 1.6440 1.8650 -1.6338 C 0 0 2 0 0 0 0.8536 2.3617 -2.1936 H 0 0 0 0 0 0 2.8058 2.6434 -1.6619 O 0 0 0 0 0 0 3.0925 3.4310 -2.8200 C 0 0 0 0 0 0 2.1363 4.6367 -2.8854 C 0 0 0 0 0 0 4.5248 3.9286 -2.5809 C 0 0 0 0 0 0 3.0487 2.6039 -4.1188 C 0 0 0 0 0 0 3.0068 -1.4297 -2.5064 C 0 0 0 0 0 0 3.4170 -1.0745 -3.8098 O 0 0 0 0 0 0 3.7088 -1.0511 0.4899 O 0 0 0 0 0 0 1.9100 0.4788 1.8659 O 0 0 0 0 0 0 -2.5728 0.7308 1.1175 H 0 0 0 0 0 0 -3.3754 1.1951 -0.3855 H 0 0 0 0 0 0 -2.4264 -0.2932 -0.3234 H 0 0 0 0 0 0 -0.0567 0.3003 0.7209 H 0 0 0 0 0 0 2.1342 5.1888 -1.9450 H 0 0 0 0 0 0 2.4355 5.3310 -3.6712 H 0 0 0 0 0 0 1.1075 4.3468 -3.0975 H 0 0 0 0 0 0 5.2226 3.0950 -2.4959 H 0 0 0 0 0 0 4.8687 4.5647 -3.3971 H 0 0 0 0 0 0 4.5937 4.5078 -1.6595 H 0 0 0 0 0 0 2.0471 2.2328 -4.3363 H 0 0 0 0 0 0 3.3595 3.2031 -4.9752 H 0 0 0 0 0 0 3.7186 1.7459 -4.0620 H 0 0 0 0 0 0 3.7310 -2.1289 -2.0861 H 0 0 0 0 0 0 2.0422 -1.9380 -2.5397 H 0 0 0 0 0 0 2.8282 -0.3909 -4.1016 H 0 0 0 0 0 0 4.4901 -0.5401 0.3278 H 0 0 0 0 0 0 2.5026 -0.2233 2.1138 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 24 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 23 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00056325 > 5_S_4_14_7_6 > 7_R_24_9_5_8 > 9_S_23_11_7_10 > 11_R_13_9_21_12 > 14_R_16_13_5_15 > -14.6965 > 8.57172e-05 > 1 > 5_S_4_14_7_6 > 7_R_24_9_5_8 > 9_S_23_11_7_10 > 11_R_13_9_21_12 > 14_R_16_13_5_15 > 5_S_4_14_7_6 > 7_R_24_9_5_8 > 9_S_23_11_7_10 > 11_R_13_9_21_12 > 14_R_16_13_5_15 > ZINC00056325-167 $$$$ ZINC00056426 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.0165 0.7766 5.2508 C 0 0 0 0 0 0 -0.5648 0.0292 6.1933 N 0 0 0 0 0 0 -1.9071 -0.0847 6.2142 C 0 0 0 0 0 0 -2.6699 0.5936 5.2362 C 0 0 0 0 0 0 -1.9244 1.3571 4.2914 C 0 0 0 0 0 0 -0.5622 1.4735 4.2672 N 0 0 0 0 0 0 -2.8600 1.9288 3.4462 N 0 0 0 0 0 0 -4.0563 1.4561 3.9330 C 0 0 0 0 0 0 -4.0288 0.6846 4.9822 N 0 0 0 0 0 0 -5.8234 1.9358 3.0795 Br 0 0 0 0 0 0 -2.6615 2.8122 2.2489 C 0 0 1 0 0 0 -3.5956 3.3680 2.1643 H 0 0 0 0 0 0 -1.4340 3.7296 2.3677 C 0 0 1 0 0 0 -1.1045 3.8182 3.4024 H 0 0 0 0 0 0 -0.3978 3.0684 1.4433 C 0 0 1 0 0 0 0.5199 2.8593 1.9956 H 0 0 0 0 0 0 -1.0588 1.7412 1.0007 C 0 0 1 0 0 0 -0.7771 0.9534 1.6997 H 0 0 0 0 0 0 -2.4486 2.0047 1.1357 O 0 0 0 0 0 0 -0.7624 1.2777 -0.4366 C 0 0 0 0 0 0 -1.0419 -0.1028 -0.5690 O 0 0 0 0 0 0 -0.0742 3.9392 0.3493 O 0 0 0 0 0 0 -1.6883 5.0295 1.8811 O 0 0 0 0 0 0 -2.4583 -0.8399 7.1670 N 0 0 0 0 0 0 1.0965 0.8213 5.2948 H 0 0 0 0 0 0 0.2919 1.4219 -0.6741 H 0 0 0 0 0 0 -1.3417 1.8589 -1.1557 H 0 0 0 0 0 0 -1.1202 -0.3152 -1.4869 H 0 0 0 0 0 0 0.7365 3.6438 -0.0410 H 0 0 0 0 0 0 -1.1983 5.0243 1.0562 H 0 0 0 0 0 0 -3.4632 -0.9371 7.1852 H 0 0 0 0 0 0 -1.8678 -1.3063 7.8361 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 27 1 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 24 31 1 0 0 0 24 32 1 0 0 0 M END > ZINC00056426 > 11_R_19_7_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > 2.13075 > 5.51115e-05 > 1 > 11_R_19_7_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > 11_R_19_7_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > ZINC00056426-168 $$$$ ZINC00057180 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 4.8988 -2.4701 -3.6501 C 0 0 0 0 0 0 3.8676 -2.1772 -2.7370 C 0 0 0 0 0 0 3.1059 -1.0021 -2.8846 C 0 0 0 0 0 0 3.3683 -0.1245 -3.9563 C 0 0 0 0 0 0 4.3989 -0.4175 -4.8703 C 0 0 0 0 0 0 5.1654 -1.5895 -4.7169 C 0 0 0 0 0 0 6.1451 -1.8670 -5.5851 N 0 0 0 0 0 0 1.8222 -0.6590 -1.7229 S 0 0 0 0 0 0 1.8447 1.1333 -1.4191 C 0 0 2 0 0 0 2.8932 1.4203 -1.3216 H 0 0 0 0 0 0 1.1195 1.4646 -0.0912 C 0 0 1 0 0 0 1.6325 0.9694 0.7346 H 0 0 0 0 0 0 1.1186 2.9845 0.1499 C 0 0 1 0 0 0 2.1498 3.3150 0.2867 H 0 0 0 0 0 0 0.5226 3.7067 -1.0581 C 0 0 2 0 0 0 -0.5252 3.4245 -1.1832 H 0 0 0 0 0 0 1.3183 3.3081 -2.3138 C 0 0 0 0 0 0 1.2754 1.8946 -2.4880 O 0 0 0 0 0 0 0.6019 5.1022 -0.8191 O 0 0 0 0 0 0 0.3996 3.3688 1.3030 O 0 0 0 0 0 0 -0.1940 0.9322 -0.1637 O 0 0 0 0 0 0 5.4777 -3.3729 -3.5214 H 0 0 0 0 0 0 3.6639 -2.8547 -1.9211 H 0 0 0 0 0 0 2.7794 0.7690 -4.0935 H 0 0 0 0 0 0 4.5896 0.2633 -5.6867 H 0 0 0 0 0 0 6.6277 -2.7539 -5.5620 H 0 0 0 0 0 0 6.2751 -1.3153 -6.4209 H 0 0 0 0 0 0 0.8913 3.7804 -3.1988 H 0 0 0 0 0 0 2.3558 3.6394 -2.2446 H 0 0 0 0 0 0 0.1225 5.5465 -1.5034 H 0 0 0 0 0 0 0.1967 4.2852 1.1622 H 0 0 0 0 0 0 -0.1218 0.0851 -0.5820 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC00057180 > 9_R_8_18_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > 14.4248 > 0.000102477 > 1 > 9_R_8_18_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > 9_R_8_18_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > ZINC00057180-169 $$$$ ZINC00057182 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.5942 7.4860 -3.6743 C 0 0 0 0 0 0 -0.0860 6.7862 -2.5636 C 0 0 0 0 0 0 -0.1609 5.3803 -2.4969 C 0 0 0 0 0 0 -0.7687 4.6799 -3.5694 C 0 0 0 0 0 0 -1.2784 5.3778 -4.6811 C 0 0 0 0 0 0 -1.1912 6.7813 -4.7358 C 0 0 0 0 0 0 -1.6758 7.4437 -5.7932 N 0 0 0 0 0 0 0.3691 4.7857 -1.3706 O 0 0 0 0 0 0 0.4670 3.3955 -1.3317 C 0 0 1 0 0 0 0.9376 3.0230 -2.2459 H 0 0 0 0 0 0 1.3351 3.0612 -0.0967 C 0 0 1 0 0 0 0.9016 3.5608 0.7717 H 0 0 0 0 0 0 1.3631 1.5356 0.1325 C 0 0 1 0 0 0 1.7969 1.3239 1.1113 H 0 0 0 0 0 0 -0.0344 0.8960 0.0417 C 0 0 2 0 0 0 0.0579 -0.1910 0.0158 H 0 0 0 0 0 0 -0.7981 1.3986 -1.1902 C 0 0 0 0 0 0 -0.7983 2.8236 -1.1633 O 0 0 0 0 0 0 -0.8227 1.2336 1.1634 O 0 0 0 0 0 0 2.2415 0.9905 -0.8305 O 0 0 0 0 0 0 2.6794 3.4834 -0.2894 O 0 0 0 0 0 0 -0.5199 8.5631 -3.6997 H 0 0 0 0 0 0 0.3682 7.3358 -1.7529 H 0 0 0 0 0 0 -0.8677 3.6057 -3.5609 H 0 0 0 0 0 0 -1.7376 4.8237 -5.4864 H 0 0 0 0 0 0 -1.7228 8.4523 -5.8016 H 0 0 0 0 0 0 -2.2055 6.9691 -6.5099 H 0 0 0 0 0 0 -0.3366 1.0356 -2.1103 H 0 0 0 0 0 0 -1.8252 1.0312 -1.1882 H 0 0 0 0 0 0 -1.2343 2.0658 0.9696 H 0 0 0 0 0 0 2.9583 1.6201 -0.8505 H 0 0 0 0 0 0 2.6454 4.4098 -0.4906 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC00057182 > 9_S_8_18_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > 22.3277 > 6.87185e-05 > 1 > 9_S_8_18_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > 9_S_8_18_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > ZINC00057182-170 $$$$ ZINC00057187 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.5717 -2.0382 -0.5389 C 0 0 0 0 0 0 -0.4856 -0.5652 -0.9024 C 0 0 0 0 0 0 -0.3778 -0.1935 -2.0696 O 0 0 0 0 0 0 -0.5301 0.2341 0.1711 O 0 0 0 0 0 0 -0.4829 1.6474 0.0083 C 0 0 1 0 0 0 -0.9281 1.9697 -0.9348 H 0 0 0 0 0 0 -1.2231 2.3108 1.1558 C 0 0 0 0 0 0 -0.4871 3.6525 1.3151 C 0 0 2 0 0 0 -1.0965 4.5293 1.0816 H 0 0 0 0 0 0 0.6239 3.5948 0.4707 O 0 0 0 0 0 0 0.9220 2.2378 0.1602 C 0 0 2 0 0 0 1.4296 1.7619 1.0017 H 0 0 0 0 0 0 1.7926 2.1961 -1.1051 C 0 0 0 0 0 0 3.1299 2.5192 -0.7695 O 0 0 0 0 0 0 -0.0211 3.8522 2.7408 N 0 0 0 0 0 0 1.3208 3.8677 3.1003 C 0 0 0 0 0 0 1.7203 4.0761 4.3744 C 0 0 0 0 0 0 0.6794 4.3001 5.3505 C 0 0 0 0 0 0 -0.5872 4.3056 5.0016 N 0 0 0 0 0 0 -1.0077 4.1005 3.7169 C 0 0 0 0 0 0 -2.1992 4.1293 3.4202 O 0 0 0 0 0 0 0.9642 4.5140 6.6401 N 0 0 0 0 0 0 0.2745 -2.3224 0.0858 H 0 0 0 0 0 0 -1.4930 -2.2381 0.0076 H 0 0 0 0 0 0 -0.5615 -2.6517 -1.4397 H 0 0 0 0 0 0 -2.2816 2.4698 0.9505 H 0 0 0 0 0 0 -1.1292 1.7265 2.0725 H 0 0 0 0 0 0 1.7943 1.1954 -1.5364 H 0 0 0 0 0 0 1.4087 2.8767 -1.8662 H 0 0 0 0 0 0 3.6371 2.5765 -1.5655 H 0 0 0 0 0 0 2.0929 3.7113 2.3616 H 0 0 0 0 0 0 2.7742 4.0698 4.6109 H 0 0 0 0 0 0 1.9127 4.5305 6.9774 H 0 0 0 0 0 0 0.1873 4.6680 7.2655 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00057187 > 5_S_4_11_7_6 > 8_S_10_15_7_9 > 11_R_10_5_13_12 > -24.4632 > 6.99832e-05 > 1 > 5_S_4_11_7_6 > 8_S_10_15_7_9 > 11_R_10_5_13_12 > 5_S_4_11_7_6 > 8_S_10_15_7_9 > 11_R_10_5_13_12 > ZINC00057187-171 $$$$ ZINC00057188 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.1278 0.6293 -3.3245 C 0 0 0 0 0 0 -0.2456 -0.1746 -4.3323 N 0 0 0 0 0 0 -1.1145 -1.2499 -4.1605 C 0 0 0 0 0 0 -1.8236 -1.5391 -3.1171 N 0 0 0 0 0 0 -1.7357 -0.6973 -2.0035 C 0 0 0 0 0 0 -2.4026 -0.8907 -0.9884 O 0 0 0 0 0 0 -0.8339 0.4000 -2.0811 N 0 0 0 0 0 0 -0.6735 1.3897 -0.9426 C 0 0 2 0 0 0 0.0016 2.1667 -1.3051 H 0 0 0 0 0 0 -0.1636 0.7685 0.3666 C 0 0 0 0 0 0 -0.8985 1.6080 1.3928 C 0 0 1 0 0 0 -0.3826 2.5593 1.5350 H 0 0 0 0 0 0 -2.2500 1.8336 0.7015 C 0 0 2 0 0 0 -2.8806 0.9507 0.8208 H 0 0 0 0 0 0 -1.9074 1.9894 -0.6772 O 0 0 0 0 0 0 -2.9859 3.0990 1.1586 C 0 0 0 0 0 0 -4.2392 3.1447 0.5098 O 0 0 0 0 0 0 -1.0108 0.9228 2.6251 O 0 0 0 0 0 0 -1.2246 -2.0925 -5.2306 N 0 0 0 0 0 0 0.5064 1.5165 -3.3468 H 0 0 0 0 0 0 -0.4500 -0.2799 0.4435 H 0 0 0 0 0 0 0.9221 0.8383 0.4353 H 0 0 0 0 0 0 -3.1431 3.0815 2.2380 H 0 0 0 0 0 0 -2.4096 3.9939 0.9221 H 0 0 0 0 0 0 -4.0891 2.8907 -0.3915 H 0 0 0 0 0 0 -0.1470 0.7514 2.9686 H 0 0 0 0 0 0 -1.8323 -2.8946 -5.2303 H 0 0 0 0 0 0 -0.7224 -1.9386 -6.0885 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 M END > ZINC00057188 > 8_S_15_7_10_9 > 11_S_18_13_10_12 > 13_R_15_11_16_14 > -32.4647 > 8.72532e-05 > 1 > 8_S_15_7_10_9 > 11_S_18_13_10_12 > 13_R_15_11_16_14 > 8_S_15_7_10_9 > 11_S_18_13_10_12 > 13_R_15_11_16_14 > ZINC00057188-172 $$$$ ZINC00057191 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.6088 3.7425 5.0366 C 0 0 0 0 0 0 0.2183 2.7266 4.2664 C 0 0 0 0 0 0 1.2415 2.2351 4.7393 O 0 0 0 0 0 0 -0.2897 2.4587 3.0567 O 0 0 0 0 0 0 0.3553 1.5164 2.2073 C 0 0 1 0 0 0 0.8660 0.7342 2.7721 H 0 0 0 0 0 0 -0.6771 0.8721 1.2958 C 0 0 0 0 0 0 0.1157 0.6052 0.0078 C 0 0 2 0 0 0 0.1505 -0.4424 -0.2977 H 0 0 0 0 0 0 1.3858 1.1434 0.2030 O 0 0 0 0 0 0 1.3187 2.1556 1.2011 C 0 0 2 0 0 0 0.8715 3.0627 0.7889 H 0 0 0 0 0 0 2.7353 2.4307 1.7279 C 0 0 0 0 0 0 3.4337 3.2321 0.7927 O 0 0 0 0 0 0 -0.5105 1.3148 -1.1446 N 0 0 0 0 0 0 -0.0010 2.3290 -1.9326 C 0 0 0 0 0 0 -0.7876 2.7398 -2.8951 N 0 0 0 0 0 0 -1.9058 1.9253 -2.7719 C 0 0 0 0 0 0 -1.7404 1.0238 -1.6886 C 0 0 0 0 0 0 -2.6317 0.0748 -1.2831 N 0 0 0 0 0 0 -3.7316 0.0848 -2.0445 C 0 0 0 0 0 0 -4.0210 0.8746 -3.0854 N 0 0 0 0 0 0 -3.1273 1.8069 -3.4766 C 0 0 0 0 0 0 -3.4394 2.5788 -4.5205 N 0 0 0 0 0 0 -1.6260 3.3760 5.1715 H 0 0 0 0 0 0 -0.1704 3.9217 6.0182 H 0 0 0 0 0 0 -0.6461 4.6869 4.4944 H 0 0 0 0 0 0 -1.5090 1.5480 1.0912 H 0 0 0 0 0 0 -1.0761 -0.0567 1.7030 H 0 0 0 0 0 0 2.6947 2.9793 2.6687 H 0 0 0 0 0 0 3.2710 1.4995 1.9171 H 0 0 0 0 0 0 4.3250 3.3410 1.0896 H 0 0 0 0 0 0 0.9805 2.7578 -1.7673 H 0 0 0 0 0 0 -4.4902 -0.6414 -1.7862 H 0 0 0 0 0 0 -4.3200 2.4520 -4.9906 H 0 0 0 0 0 0 -2.7674 3.2725 -4.8143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00057191 > 5_S_4_11_7_6 > 8_S_10_15_7_9 > 11_R_10_5_13_12 > -4.59627 > 4.80035e-05 > 1 > 5_S_4_11_7_6 > 8_S_10_15_7_9 > 11_R_10_5_13_12 > 5_S_4_11_7_6 > 8_S_10_15_7_9 > 11_R_10_5_13_12 > ZINC00057191-173 $$$$ ZINC00057265 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -4.7342 -0.5546 3.6606 C 0 0 0 0 0 0 -5.3175 -1.7405 3.8727 N 0 0 0 0 0 0 -4.7659 -2.8529 3.3448 C 0 0 0 0 0 0 -3.5821 -2.7340 2.5781 C 0 0 0 0 0 0 -3.0791 -1.4143 2.4389 C 0 0 0 0 0 0 -3.6241 -0.2835 2.9657 N 0 0 0 0 0 0 -1.9478 -1.5247 1.6648 N 0 0 0 0 0 0 -1.8263 -2.8735 1.3976 C 0 0 0 0 0 0 -2.7643 -3.6320 1.9036 N 0 0 0 0 0 0 -1.0789 -0.3920 1.2482 C 0 0 2 0 0 0 -0.9013 0.1766 2.1643 H 0 0 0 0 0 0 -1.7685 0.4182 0.1297 C 0 0 2 0 0 0 -2.8151 0.1303 0.0133 H 0 0 0 0 0 0 -0.9403 0.0490 -1.0893 C 0 0 2 0 0 0 -1.3503 -0.8700 -1.5113 H 0 0 0 0 0 0 0.4478 -0.2790 -0.4986 C 0 0 2 0 0 0 1.0167 -0.9381 -1.1550 H 0 0 0 0 0 0 0.0909 -0.9558 0.7086 O 0 0 0 0 0 0 1.3290 0.9350 -0.1342 C 0 0 0 0 0 0 1.3830 1.9100 -0.8838 O 0 0 0 0 0 0 2.0174 0.8495 1.0116 N 0 0 0 0 0 0 2.8738 1.8580 1.5438 C 0 0 0 0 0 0 4.0856 1.4118 2.3340 C 0 0 0 0 0 0 2.9127 2.0267 3.0477 C 0 0 0 0 0 0 -0.9844 1.0482 -2.1037 O 0 0 0 0 0 0 -1.6954 1.8161 0.3287 O 0 0 0 0 0 0 -5.3691 -4.0223 3.5722 N 0 0 0 0 0 0 -5.2271 0.2969 4.1101 H 0 0 0 0 0 0 -1.0146 -3.2839 0.8111 H 0 0 0 0 0 0 1.8936 -0.0010 1.5415 H 0 0 0 0 0 0 2.9924 2.7692 0.9571 H 0 0 0 0 0 0 4.2508 0.3440 2.4649 H 0 0 0 0 0 0 4.9894 2.0121 2.2450 H 0 0 0 0 0 0 3.0331 3.0374 3.4338 H 0 0 0 0 0 0 2.2916 1.3710 3.6552 H 0 0 0 0 0 0 -0.2738 1.6624 -1.9216 H 0 0 0 0 0 0 -1.8959 2.2033 -0.5147 H 0 0 0 0 0 0 -4.9580 -4.8558 3.1790 H 0 0 0 0 0 0 -6.2103 -4.0491 4.1244 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 23 24 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 27 39 1 0 0 0 M END > ZINC00057265 > 10_S_18_7_12_11 > 12_S_26_10_14_13 > 14_R_25_16_12_15 > 16_S_18_19_14_17 > 21.9793 > 8.75522e-05 > 1 > 10_S_18_7_12_11 > 12_S_26_10_14_13 > 14_R_25_16_12_15 > 16_S_18_19_14_17 > 10_S_18_7_12_11 > 12_S_26_10_14_13 > 14_R_25_16_12_15 > 16_S_18_19_14_17 > ZINC00057265-174 $$$$ ZINC00057331 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.3908 1.1170 -0.3133 C 0 0 0 0 0 0 -3.6041 1.6321 -0.0167 C 0 0 0 0 0 0 -3.7794 2.9228 0.4642 N 0 0 0 0 0 0 -2.6438 3.7599 0.5961 C 0 0 0 0 0 0 -2.7228 4.9250 0.9684 O 0 0 0 0 0 0 -1.4222 3.2195 0.3055 N 0 0 0 0 0 0 -1.2587 1.9901 -0.1235 C 0 0 0 0 0 0 -0.0097 1.5861 -0.3813 N 0 0 0 0 0 0 -5.2117 3.4018 0.6924 C 0 0 1 0 0 0 -5.7471 2.5045 1.0047 H 0 0 0 0 0 0 -5.4233 4.5447 1.7055 C 0 0 1 0 0 0 -4.6255 4.6031 2.4458 H 0 0 0 0 0 0 -5.5851 5.7893 0.8191 C 0 0 1 0 0 0 -4.7922 6.5132 1.0124 H 0 0 0 0 0 0 -5.4570 5.2609 -0.6297 C 0 0 1 0 0 0 -4.4265 5.3913 -0.9630 H 0 0 0 0 0 0 -5.7286 3.8689 -0.5116 O 0 0 0 0 0 0 -6.4041 5.9052 -1.6574 C 0 0 0 0 0 0 -5.9883 5.5994 -2.9770 O 0 0 0 0 0 0 -6.8312 6.4233 1.0897 O 0 0 0 0 0 0 -6.5589 4.3040 2.3759 F 0 0 0 0 0 0 -2.3122 0.1027 -0.6763 H 0 0 0 0 0 0 -4.4665 1.0011 -0.1755 H 0 0 0 0 0 0 0.1880 0.6658 -0.7386 H 0 0 0 0 0 0 0.7309 2.2571 -0.2393 H 0 0 0 0 0 0 -7.4324 5.5803 -1.4956 H 0 0 0 0 0 0 -6.3869 6.9900 -1.5427 H 0 0 0 0 0 0 -6.5887 6.0040 -3.5838 H 0 0 0 0 0 0 -7.3393 5.8091 1.6048 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 M END > ZINC00057331 > 9_R_17_3_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_17_13_18_16 > 3.0247 > 6.7763e-05 > 1 > 9_R_17_3_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_17_13_18_16 > 9_R_17_3_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_17_13_18_16 > ZINC00057331-175 $$$$ ZINC00057393 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -3.0161 -1.4560 2.0137 C 0 0 0 0 0 0 -2.1145 -1.3567 0.9238 O 0 0 0 0 0 0 -0.9317 -0.6376 1.2539 C 0 0 1 0 0 0 -1.1143 0.1702 1.9659 H 0 0 0 0 0 0 0.1366 -1.6063 1.7617 C 0 0 1 0 0 0 -0.0771 -2.6130 1.3987 H 0 0 0 0 0 0 1.4146 -1.0781 1.1039 C 0 0 2 0 0 0 1.7774 -0.2061 1.6522 H 0 0 0 0 0 0 0.9397 -0.6952 -0.1792 O 0 0 0 0 0 0 -0.2942 -0.0557 -0.0339 C 0 0 2 0 0 0 -0.9085 -0.1881 -0.9274 H 0 0 0 0 0 0 -0.0740 1.4436 0.0605 N 0 0 0 0 0 0 1.1840 2.0263 -0.0350 C 0 0 0 0 0 0 1.3638 3.3645 0.0185 C 0 0 0 0 0 0 0.1740 4.1714 0.1537 C 0 0 0 0 0 0 -1.0160 3.6184 0.2071 N 0 0 0 0 0 0 -1.2156 2.2668 0.1494 C 0 0 0 0 0 0 -2.3462 1.7909 0.1689 O 0 0 0 0 0 0 0.2371 5.5061 0.2215 N 0 0 0 0 0 0 2.5241 -2.1256 0.9253 C 0 0 0 0 0 0 3.7508 -1.4778 0.6462 O 0 0 0 0 0 0 0.2091 -1.5962 3.1810 O 0 0 0 0 0 0 -2.5613 -1.9618 2.8661 H 0 0 0 0 0 0 -3.3553 -0.4690 2.3323 H 0 0 0 0 0 0 -3.8935 -2.0279 1.7121 H 0 0 0 0 0 0 2.0685 1.4180 -0.1535 H 0 0 0 0 0 0 2.3622 3.7721 -0.0412 H 0 0 0 0 0 0 1.1148 5.9979 0.1854 H 0 0 0 0 0 0 -0.6356 6.0048 0.3112 H 0 0 0 0 0 0 2.6500 -2.7025 1.8421 H 0 0 0 0 0 0 2.2715 -2.8288 0.1304 H 0 0 0 0 0 0 4.3908 -2.1251 0.3895 H 0 0 0 0 0 0 0.8817 -2.1950 3.4655 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 20 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 M END > ZINC00057393 > 3_S_2_10_5_4 > 5_R_22_3_7_6 > 7_R_9_5_20_8 > 10_S_9_12_3_11 > 4.81372 > 6.70147e-05 > 1 > 3_S_2_10_5_4 > 5_R_22_3_7_6 > 7_R_9_5_20_8 > 10_S_9_12_3_11 > 3_S_2_10_5_4 > 5_R_22_3_7_6 > 7_R_9_5_20_8 > 10_S_9_12_3_11 > ZINC00057393-176 $$$$ ZINC00057394 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.8681 7.5666 -1.6473 C 0 0 0 0 0 0 3.0525 6.2836 -0.8679 C 0 0 0 0 0 0 2.1750 5.1861 -0.9873 C 0 0 0 0 0 0 2.5028 4.0591 -0.1864 C 0 0 0 0 0 0 3.5551 3.9526 0.6730 N 0 0 0 0 0 0 4.2927 5.0645 0.6675 C 0 0 0 0 0 0 4.1069 6.1900 -0.0278 N 0 0 0 0 0 0 1.5241 3.1261 -0.4541 N 0 0 0 0 0 0 0.7236 3.7160 -1.3625 C 0 0 0 0 0 0 1.0290 4.9618 -1.7348 N 0 0 0 0 0 0 1.4468 1.7525 0.1104 C 0 0 2 0 0 0 1.8544 1.8336 1.1205 H 0 0 0 0 0 0 2.1995 0.7341 -0.7732 C 0 0 1 0 0 0 2.9743 0.2609 -0.1676 H 0 0 0 0 0 0 1.0997 -0.2545 -1.1664 C 0 0 1 0 0 0 1.4706 -1.2808 -1.1615 H 0 0 0 0 0 0 0.0361 -0.0344 -0.0782 C 0 0 1 0 0 0 0.3640 -0.5427 0.8314 H 0 0 0 0 0 0 0.1066 1.3693 0.1293 O 0 0 0 0 0 0 -1.3991 -0.4590 -0.4352 C 0 0 0 0 0 0 -2.1439 -0.6811 0.7463 O 0 0 0 0 0 0 0.6100 0.0527 -2.4781 O 0 0 0 0 0 0 2.7466 1.2610 -1.9656 O 0 0 0 0 0 0 3.3661 7.4899 -2.6133 H 0 0 0 0 0 0 1.8086 7.7563 -1.8209 H 0 0 0 0 0 0 3.2852 8.4154 -1.1056 H 0 0 0 0 0 0 5.1535 5.0569 1.3207 H 0 0 0 0 0 0 -0.1303 3.1955 -1.7730 H 0 0 0 0 0 0 -1.8802 0.2969 -1.0578 H 0 0 0 0 0 0 -1.3907 -1.3913 -1.0005 H 0 0 0 0 0 0 -3.0662 -0.6754 0.5371 H 0 0 0 0 0 0 0.0703 -0.6639 -2.7789 H 0 0 0 0 0 0 2.0393 1.1161 -2.5930 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC00057394 > 11_S_19_8_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > -4.56273 > 9.6538e-05 > 1 > 11_S_19_8_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > 11_S_19_8_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > ZINC00057394-177 $$$$ ZINC00057398 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.2076 1.0652 0.1618 C 0 0 0 0 0 0 -0.5844 1.5993 1.3441 C 0 0 0 0 0 0 0.0134 1.9258 2.5060 C 0 0 0 0 0 0 -0.7381 2.4477 3.6704 C 0 0 0 0 0 0 -0.1821 2.7427 4.7252 O 0 0 0 0 0 0 -2.0888 2.5832 3.5035 O 0 0 0 0 0 0 -2.7400 2.2605 2.3322 C 0 0 0 0 0 0 -2.0405 1.7618 1.2114 C 0 0 0 0 0 0 -2.7526 1.4432 0.0348 C 0 0 0 0 0 0 -4.1481 1.6229 -0.0247 C 0 0 0 0 0 0 -4.8564 2.1273 1.0940 C 0 0 0 0 0 0 -4.1362 2.4369 2.2647 C 0 0 0 0 0 0 -6.2196 2.3379 1.1320 O 0 0 0 0 0 0 -6.9570 2.1834 -0.0419 C 0 0 2 0 0 0 -6.4914 2.7435 -0.8570 H 0 0 0 0 0 0 -8.3707 2.7432 0.2563 C 0 0 2 0 0 0 -8.7595 2.2633 1.1562 H 0 0 0 0 0 0 -9.2859 2.4606 -0.9534 C 0 0 1 0 0 0 -8.9680 3.0553 -1.8122 H 0 0 0 0 0 0 -9.2560 0.9714 -1.3053 C 0 0 2 0 0 0 -9.6675 0.3825 -0.4825 H 0 0 0 0 0 0 -7.8013 0.5501 -1.5505 C 0 0 0 0 0 0 -7.0494 0.8253 -0.3757 O 0 0 0 0 0 0 -10.0489 0.7690 -2.4628 O 0 0 0 0 0 0 -10.6398 2.7456 -0.6624 O 0 0 0 0 0 0 -8.3025 4.1461 0.4290 O 0 0 0 0 0 0 -0.1390 0.0683 -0.1125 H 0 0 0 0 0 0 1.2708 0.9953 0.3941 H 0 0 0 0 0 0 0.0983 1.7231 -0.7010 H 0 0 0 0 0 0 1.0805 1.8150 2.6269 H 0 0 0 0 0 0 -2.2414 1.0547 -0.8329 H 0 0 0 0 0 0 -4.6535 1.3534 -0.9394 H 0 0 0 0 0 0 -4.6634 2.8170 3.1274 H 0 0 0 0 0 0 -7.3713 1.0727 -2.4070 H 0 0 0 0 0 0 -7.7437 -0.5178 -1.7622 H 0 0 0 0 0 0 -10.1158 -0.1614 -2.6223 H 0 0 0 0 0 0 -11.1248 2.3991 -1.4006 H 0 0 0 0 0 0 -7.8153 4.3062 1.2233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 M END > ZINC00057398 > 14_R_13_23_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_24_18_22_21 > 39.2106 > 0.000147054 > 1 > 14_R_13_23_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_24_18_22_21 > 14_R_13_23_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_24_18_22_21 > ZINC00057398-178 $$$$ ZINC00057415 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.7920 5.3111 0.3395 C 0 0 0 0 0 0 -2.6458 3.8130 0.1283 C 0 0 0 0 0 0 -3.7181 3.0123 -0.0239 C 0 0 0 0 0 0 -3.5989 1.5508 -0.2305 C 0 0 0 0 0 0 -4.5837 0.8300 -0.3706 O 0 0 0 0 0 0 -2.3271 1.0482 -0.2581 O 0 0 0 0 0 0 -1.2034 1.8319 -0.1057 C 0 0 0 0 0 0 -1.2969 3.2272 0.0905 C 0 0 0 0 0 0 -0.1168 3.9868 0.2429 C 0 0 0 0 0 0 1.1442 3.3618 0.1970 C 0 0 0 0 0 0 1.2465 1.9628 -0.0036 C 0 0 0 0 0 0 0.0620 1.2138 -0.1490 C 0 0 0 0 0 0 2.4341 1.2627 -0.0619 O 0 0 0 0 0 0 3.6283 1.9791 -0.0935 C 0 0 2 0 0 0 3.6050 2.7409 -0.8765 H 0 0 0 0 0 0 4.7787 0.9816 -0.3291 C 0 0 2 0 0 0 4.4171 -0.0429 -0.2203 H 0 0 0 0 0 0 5.7655 1.3117 0.7928 C 0 0 2 0 0 0 5.6696 0.5911 1.6066 H 0 0 0 0 0 0 5.3202 2.7015 1.2531 C 0 0 1 0 0 0 5.6984 3.4653 0.5699 H 0 0 0 0 0 0 3.9113 2.5966 1.1199 O 0 0 0 0 0 0 5.6902 3.0262 2.7076 C 0 0 0 0 0 0 5.4935 4.4054 2.9624 O 0 0 0 0 0 0 7.0691 1.2932 0.2510 O 0 0 0 0 0 0 5.3926 1.1479 -1.6072 O 0 0 0 0 0 0 -2.2932 5.8611 -0.4590 H 0 0 0 0 0 0 -3.8403 5.6118 0.3463 H 0 0 0 0 0 0 -2.3548 5.6076 1.2936 H 0 0 0 0 0 0 -4.7177 3.4195 0.0007 H 0 0 0 0 0 0 -0.1608 5.0536 0.4022 H 0 0 0 0 0 0 2.0190 3.9803 0.3344 H 0 0 0 0 0 0 0.1237 0.1457 -0.2966 H 0 0 0 0 0 0 5.1081 2.4211 3.4037 H 0 0 0 0 0 0 6.7433 2.7958 2.8768 H 0 0 0 0 0 0 5.7104 4.5828 3.8650 H 0 0 0 0 0 0 6.9003 1.3212 -0.6918 H 0 0 0 0 0 0 4.7633 0.8896 -2.2668 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 M END > ZINC00057415 > 14_R_13_22_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 42.1275 > 8.56839e-05 > 1 > 14_R_13_22_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 14_R_13_22_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > ZINC00057415-179 $$$$ ZINC00057518 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.5136 -6.5573 -0.5254 C 0 0 0 0 0 0 1.3151 -5.0752 -0.8662 C 0 0 2 0 0 0 1.4264 -4.9444 -1.9438 H 0 0 0 0 0 0 2.2997 -4.1560 -0.1055 C 0 0 1 0 0 0 3.2886 -4.6182 -0.1120 H 0 0 0 0 0 0 2.4120 -2.7228 -0.6737 C 0 0 2 0 0 0 2.4854 -2.7807 -1.7610 H 0 0 0 0 0 0 3.7002 -1.9926 -0.1727 C 0 0 0 0 0 0 3.5879 -0.5352 -0.1966 N 0 0 0 0 0 0 2.3609 0.0879 -0.0923 C 0 0 0 0 0 0 1.2010 -0.5972 -0.1727 C 0 0 0 0 0 0 -0.0709 0.1215 -0.0621 C 0 0 0 0 0 0 -1.1772 -0.4135 -0.1286 O 0 0 0 0 0 0 0.0562 1.4527 0.1248 N 0 0 0 0 0 0 1.2901 2.1083 0.2053 C 0 0 0 0 0 0 2.4100 1.4656 0.1033 N 0 0 0 0 0 0 -0.8054 1.9616 0.2029 H 0 0 0 0 0 0 1.1959 3.4674 0.3989 N 0 0 0 0 0 0 1.1940 -1.9604 -0.3880 N 0 0 0 0 0 0 1.8463 -4.0158 1.2297 O 0 0 0 0 0 0 0.0013 -4.7249 -0.4865 O 0 0 0 0 0 0 1.4049 -6.7398 0.5445 H 0 0 0 0 0 0 0.7860 -7.1805 -1.0463 H 0 0 0 0 0 0 2.5070 -6.8973 -0.8183 H 0 0 0 0 0 0 4.5690 -2.3104 -0.7496 H 0 0 0 0 0 0 3.8964 -2.2735 0.8631 H 0 0 0 0 0 0 4.4191 0.0177 -0.0514 H 0 0 0 0 0 0 0.3439 3.9980 0.4808 H 0 0 0 0 0 0 2.0256 4.0380 0.4697 H 0 0 0 0 0 0 0.3006 -2.3922 -0.6121 H 0 0 0 0 0 0 1.4518 -3.1468 1.2474 H 0 0 0 0 0 0 0.0259 -4.6815 0.4634 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 17 1 0 0 0 14 15 1 0 0 0 15 18 1 0 0 0 15 16 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC00057518 > 2_R_21_4_1_3 > 4_R_20_2_6_5 > 6_S_19_4_8_7 > -16.6246 > 8.07305e-05 > 1 > 2_R_21_4_1_3 > 4_R_20_2_6_5 > 6_S_19_4_8_7 > 2_R_21_4_1_3 > 4_R_20_2_6_5 > 6_S_19_4_8_7 > ZINC00057518-180 $$$$ ZINC00057631 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 3.6787 2.3634 -0.1931 C 0 0 0 0 0 0 2.4294 1.5077 -0.0848 C 0 0 0 0 0 0 2.5565 0.1080 0.0273 C 0 0 0 0 0 0 1.4146 -0.7082 0.1284 C 0 0 0 0 0 0 0.1262 -0.1323 0.1184 C 0 0 0 0 0 0 -0.0001 1.2673 0.0076 C 0 0 0 0 0 0 1.1409 2.0916 -0.0945 C 0 0 0 0 0 0 0.9661 3.5954 -0.2144 C 0 0 0 0 0 0 -0.9944 -0.8744 0.2128 N 0 0 0 0 0 0 -1.0918 -2.3159 0.4385 C 0 0 0 0 0 0 -2.4510 -2.8324 -0.0500 C 0 0 2 0 0 0 -3.2448 -2.3526 0.5265 H 0 0 0 0 0 0 -2.5942 -4.3724 0.0156 C 0 0 1 0 0 0 -2.0742 -4.7730 0.8874 H 0 0 0 0 0 0 -4.0665 -4.8366 0.0427 C 0 0 1 0 0 0 -4.6300 -4.3658 -0.7652 H 0 0 0 0 0 0 -4.2380 -6.3638 -0.0300 C 0 0 0 0 0 0 -5.5798 -6.6959 0.3153 O 0 0 0 0 0 0 -4.6664 -4.4968 1.2712 O 0 0 0 0 0 0 -1.9736 -4.8385 -1.1620 O 0 0 0 0 0 0 -2.4896 -2.3897 -1.3999 O 0 0 0 0 0 0 3.6780 2.9234 -1.1284 H 0 0 0 0 0 0 3.7308 3.0699 0.6355 H 0 0 0 0 0 0 4.5825 1.7541 -0.1696 H 0 0 0 0 0 0 3.5335 -0.3523 0.0369 H 0 0 0 0 0 0 1.5532 -1.7744 0.2162 H 0 0 0 0 0 0 -0.9806 1.7199 -0.0027 H 0 0 0 0 0 0 1.4542 4.1038 0.6173 H 0 0 0 0 0 0 1.4013 3.9569 -1.1463 H 0 0 0 0 0 0 -0.0868 3.8777 -0.2064 H 0 0 0 0 0 0 -1.8408 -0.3550 0.4095 H 0 0 0 0 0 0 -0.2964 -2.8445 -0.0891 H 0 0 0 0 0 0 -0.9655 -2.5291 1.5013 H 0 0 0 0 0 0 -4.0031 -6.7241 -1.0332 H 0 0 0 0 0 0 -3.5539 -6.8630 0.6584 H 0 0 0 0 0 0 -5.7024 -7.6245 0.1753 H 0 0 0 0 0 0 -5.3790 -5.1322 1.3269 H 0 0 0 0 0 0 -2.0738 -4.0820 -1.7431 H 0 0 0 0 0 0 -1.9241 -1.6197 -1.3918 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00057631 > 11_R_21_13_10_12 > 13_S_20_15_11_14 > 15_R_19_13_17_16 > 4.64828 > 6.02311e-05 > 1 > 11_R_21_13_10_12 > 13_S_20_15_11_14 > 15_R_19_13_17_16 > 11_R_21_13_10_12 > 13_S_20_15_11_14 > 15_R_19_13_17_16 > ZINC00057631-181 $$$$ ZINC00058108 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.0221 0.2366 -0.2305 C 0 0 0 0 0 0 0.0448 1.5803 -0.2162 C 0 0 0 0 0 0 1.3120 2.3343 -0.0672 C 0 0 0 0 0 0 1.3404 3.5618 -0.0570 O 0 0 0 0 0 0 2.4531 1.5794 0.0571 O 0 0 0 0 0 0 2.4522 0.1992 0.0451 C 0 0 0 0 0 0 1.2543 -0.5320 -0.0980 C 0 0 0 0 0 0 1.2684 -1.9414 -0.1133 C 0 0 0 0 0 0 2.4945 -2.6402 0.0188 C 0 0 0 0 0 0 3.6850 -1.9017 0.1658 C 0 0 0 0 0 0 3.6704 -0.4944 0.1769 C 0 0 0 0 0 0 4.8587 -2.5779 0.3044 O 0 0 0 0 0 0 2.6280 -4.0141 -0.0020 O 0 0 0 0 0 0 1.4719 -4.7988 0.0390 C 0 0 2 0 0 0 0.8264 -4.4661 0.8546 H 0 0 0 0 0 0 1.8818 -6.2705 0.2826 C 0 0 1 0 0 0 0.9706 -6.8692 0.3386 H 0 0 0 0 0 0 2.7456 -6.7292 -0.8902 C 0 0 2 0 0 0 3.6596 -6.1374 -0.9720 H 0 0 0 0 0 0 1.9003 -6.6041 -2.1579 C 0 0 1 0 0 0 0.9926 -7.2087 -2.0940 H 0 0 0 0 0 0 1.4987 -5.1219 -2.3005 C 0 0 2 0 0 0 2.3738 -4.4752 -2.4114 H 0 0 0 0 0 0 0.7536 -4.7401 -1.1749 O 0 0 0 0 0 0 0.7317 -4.9839 -3.4725 O 0 0 0 0 0 0 2.6713 -7.0294 -3.2593 O 0 0 0 0 0 0 3.0894 -8.0901 -0.7186 O 0 0 0 0 0 0 2.6000 -6.4634 1.4785 O 0 0 0 0 0 0 -0.9107 -0.2969 -0.3379 H 0 0 0 0 0 0 -0.8668 2.1509 -0.3126 H 0 0 0 0 0 0 0.3325 -2.4645 -0.2348 H 0 0 0 0 0 0 4.5945 0.0533 0.2906 H 0 0 0 0 0 0 4.6872 -3.5057 0.3977 H 0 0 0 0 0 0 0.5005 -4.0707 -3.5581 H 0 0 0 0 0 0 2.1895 -6.7477 -4.0278 H 0 0 0 0 0 0 3.3419 -8.3830 -1.5885 H 0 0 0 0 0 0 3.0362 -7.3007 1.3579 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 28 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 27 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 34 1 0 0 0 26 35 1 0 0 0 27 36 1 0 0 0 28 37 1 0 0 0 M END > ZINC00058108 > 14_S_24_13_16_15 > 16_R_28_14_18_17 > 18_S_27_16_20_19 > 20_S_26_22_18_21 > 22_S_24_25_20_23 > 22.0076 > 0.00012239 > 1 > 14_S_24_13_16_15 > 16_R_28_14_18_17 > 18_S_27_16_20_19 > 20_S_26_22_18_21 > 22_S_24_25_20_23 > 14_S_24_13_16_15 > 16_R_28_14_18_17 > 18_S_27_16_20_19 > 20_S_26_22_18_21 > 22_S_24_25_20_23 > ZINC00058108-182 $$$$ ZINC00058676 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.2306 4.1811 -3.1686 C 0 0 0 0 0 0 -0.0941 5.0945 -2.7381 C 0 0 0 0 0 0 -0.0831 6.4331 -3.1801 C 0 0 0 0 0 0 0.9542 7.3014 -2.7930 C 0 0 0 0 0 0 1.9973 6.8433 -1.9576 C 0 0 0 0 0 0 1.9819 5.5002 -1.5202 C 0 0 0 0 0 0 0.9443 4.6200 -1.9012 C 0 0 0 0 0 0 0.9156 3.3363 -1.4886 N 0 0 0 0 0 0 1.6932 2.8018 -0.3967 C 0 0 2 0 0 0 2.7521 2.9189 -0.6374 H 0 0 0 0 0 0 1.3238 1.2992 -0.2829 C 0 0 1 0 0 0 1.7422 0.7818 -1.1484 H 0 0 0 0 0 0 1.9077 0.6844 0.9977 C 0 0 1 0 0 0 2.9891 0.5779 0.8917 H 0 0 0 0 0 0 1.5897 1.5497 2.2169 C 0 0 2 0 0 0 0.5117 1.5811 2.3901 H 0 0 0 0 0 0 2.0920 2.9737 1.9482 C 0 0 0 0 0 0 1.4131 3.4681 0.8016 O 0 0 0 0 0 0 2.2243 0.9661 3.3415 O 0 0 0 0 0 0 1.3240 -0.5864 1.2264 O 0 0 0 0 0 0 -0.0744 1.0804 -0.3047 O 0 0 0 0 0 0 3.0859 7.7510 -1.5465 N 0 3 0 0 0 0 3.0455 8.9152 -1.9323 O 0 0 0 0 0 0 3.9839 7.3013 -0.8409 O 0 5 0 0 0 0 -1.7847 3.8296 -2.2975 H 0 0 0 0 0 0 -1.9308 4.6942 -3.8277 H 0 0 0 0 0 0 -0.8398 3.3146 -3.7030 H 0 0 0 0 0 0 -0.8727 6.8032 -3.8180 H 0 0 0 0 0 0 0.9471 8.3253 -3.1389 H 0 0 0 0 0 0 2.7770 5.1580 -0.8762 H 0 0 0 0 0 0 0.0333 2.8417 -1.5790 H 0 0 0 0 0 0 1.8683 3.6240 2.7940 H 0 0 0 0 0 0 3.1721 3.0010 1.7935 H 0 0 0 0 0 0 2.0058 1.4830 4.1039 H 0 0 0 0 0 0 1.5751 -0.8034 2.1180 H 0 0 0 0 0 0 -0.1652 0.2294 0.1148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC00058676 > 9_S_18_8_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > 3.30999 > 0.000109102 > 1 > 9_S_18_8_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > 9_S_18_8_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > ZINC00058676-183 $$$$ ZINC00061647 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.7540 -1.5278 1.9750 C 0 0 0 0 0 0 1.4372 -1.4409 1.4690 C 0 0 0 0 0 0 1.0789 -0.2785 0.7710 C 0 0 0 0 0 0 1.9731 0.7526 0.5793 C 0 0 0 0 0 0 3.2865 0.6922 1.0701 C 0 0 0 0 0 0 3.6855 -0.4694 1.7820 C 0 0 0 0 0 0 5.0626 -0.5791 2.3286 C 0 0 0 0 0 0 5.2761 -0.9948 3.7181 C 0 0 0 0 0 0 6.5369 -1.1259 4.1935 C 0 0 0 0 0 0 7.6272 -0.8494 3.3458 N 0 0 0 0 0 0 7.5194 -0.4345 2.0539 C 0 0 0 0 0 0 8.5256 -0.1949 1.3828 O 0 0 0 0 0 0 6.1494 -0.3086 1.5553 C 0 0 0 0 0 0 6.0606 0.0496 0.1759 C 0 0 0 0 0 0 5.9337 0.3415 -0.9386 N 0 0 0 0 0 0 8.9148 -0.9864 3.8773 N 0 0 0 0 0 0 6.8238 -1.5099 5.4977 N 0 0 0 0 0 0 4.1610 -1.2149 4.5895 C 0 0 0 0 0 0 3.2931 -1.4245 5.3267 N 0 0 0 0 0 0 1.3730 1.7515 -0.1154 O 0 0 0 0 0 0 0.0644 1.3092 -0.3709 C 0 0 0 0 0 0 -0.1098 0.0370 0.1988 O 0 0 0 0 0 0 3.0405 -2.4270 2.5011 H 0 0 0 0 0 0 0.7263 -2.2414 1.6114 H 0 0 0 0 0 0 3.9521 1.5275 0.9088 H 0 0 0 0 0 0 9.5574 -1.0575 3.0869 H 0 0 0 0 0 0 9.1497 -0.1283 4.3714 H 0 0 0 0 0 0 7.7832 -1.7117 5.7525 H 0 0 0 0 0 0 6.1244 -1.8216 6.1611 H 0 0 0 0 0 0 -0.0980 1.2530 -1.4480 H 0 0 0 0 0 0 -0.6506 2.0076 0.0656 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 3 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC00061647 > 54.5075 > 3.52375e-05 > 1 > ZINC00061647-184 $$$$ ZINC00062214 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.4535 3.2134 -0.4933 C 0 0 0 0 0 0 -2.5304 4.1200 -0.4295 C 0 0 0 0 0 0 -3.7585 3.7071 0.1174 C 0 0 0 0 0 0 -3.9176 2.3985 0.6093 C 0 0 0 0 0 0 -2.8394 1.4929 0.5466 C 0 0 0 0 0 0 -1.6001 1.8915 -0.0160 C 0 0 0 0 0 0 -0.4623 1.0428 -0.0996 N 0 0 0 0 0 0 -0.3920 -0.2973 -0.0307 C 0 0 0 0 0 0 -1.3634 -1.0406 0.1060 O 0 0 0 0 0 0 1.0157 -0.8888 -0.1525 C 0 0 0 0 0 0 0.9741 -2.3539 -0.1286 N 0 0 0 0 0 0 1.1500 -3.0872 0.9730 C 0 0 0 0 0 0 1.3342 -2.6530 2.1084 O 0 0 0 0 0 0 1.1327 -4.5742 0.6550 C 0 0 0 0 0 0 0.9896 -4.5940 -0.8711 C 0 0 0 0 0 0 0.9440 -3.1156 -1.2245 C 0 0 0 0 0 0 0.9135 -2.7105 -2.3850 O 0 0 0 0 0 0 -5.1098 4.8787 0.2046 S 0 0 0 0 0 0 -5.2488 5.5648 -1.0860 O 0 0 0 0 0 0 -6.2561 4.2359 0.8597 O 0 0 0 0 0 0 -4.5274 6.0321 1.3071 N 0 0 0 0 0 0 -0.5179 3.5445 -0.9202 H 0 0 0 0 0 0 -2.4295 5.1309 -0.7976 H 0 0 0 0 0 0 -4.8634 2.0930 1.0329 H 0 0 0 0 0 0 -2.9880 0.4994 0.9429 H 0 0 0 0 0 0 0.4130 1.5051 -0.2845 H 0 0 0 0 0 0 1.4748 -0.5353 -1.0773 H 0 0 0 0 0 0 1.6323 -0.5104 0.6645 H 0 0 0 0 0 0 0.2897 -5.0534 1.1531 H 0 0 0 0 0 0 2.0580 -5.0433 0.9892 H 0 0 0 0 0 0 0.0699 -5.0836 -1.1915 H 0 0 0 0 0 0 1.8378 -5.0736 -1.3594 H 0 0 0 0 0 0 -4.5824 5.6388 2.2437 H 0 0 0 0 0 0 -5.1150 6.8595 1.2334 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00062214 > -64.3639 > 9.94156e-05 > 1 > ZINC00062214-185 $$$$ ZINC00062254 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.0033 -4.6401 1.5824 C 0 0 0 0 0 0 2.5676 -4.2048 0.2091 C 0 0 1 0 0 0 1.8012 -4.4511 -0.5288 H 0 0 0 0 0 0 2.7793 -2.6818 0.1565 C 0 0 0 0 0 0 3.9183 -2.2187 0.1999 O 0 0 0 0 0 0 1.6588 -1.9443 0.0772 N 0 0 0 0 0 0 1.5042 -0.5324 0.0104 C 0 0 0 0 0 0 2.5527 0.3618 -0.3255 C 0 0 0 0 0 0 2.3140 1.7496 -0.3848 C 0 0 0 0 0 0 1.0262 2.2479 -0.1153 C 0 0 0 0 0 0 -0.0257 1.3715 0.2057 C 0 0 0 0 0 0 0.2141 -0.0157 0.2664 C 0 0 0 0 0 0 0.6975 4.0058 -0.2044 S 0 0 0 0 0 0 -0.0375 4.4288 0.9941 O 0 0 0 0 0 0 1.9175 4.6969 -0.6406 O 0 0 0 0 0 0 -0.3909 4.1126 -1.5041 N 0 0 0 0 0 0 3.8099 -4.9088 -0.1892 N 0 0 0 0 0 0 4.8181 -5.3059 0.6053 C 0 0 0 0 0 0 4.8563 -5.2638 1.8329 O 0 0 0 0 0 0 5.9803 -5.8628 -0.2021 C 0 0 0 0 0 0 5.5092 -5.6968 -1.6461 C 0 0 0 0 0 0 4.1364 -5.0682 -1.4795 C 0 0 0 0 0 0 3.4335 -4.7673 -2.4436 O 0 0 0 0 0 0 2.6103 -4.2720 2.4111 H 0 0 0 0 0 0 0.9964 -4.2514 1.7352 H 0 0 0 0 0 0 1.9459 -5.7258 1.6638 H 0 0 0 0 0 0 0.8049 -2.4766 0.1101 H 0 0 0 0 0 0 3.5489 0.0103 -0.5484 H 0 0 0 0 0 0 3.1139 2.4310 -0.6362 H 0 0 0 0 0 0 -1.0078 1.7758 0.4048 H 0 0 0 0 0 0 -0.6035 -0.6755 0.5180 H 0 0 0 0 0 0 0.1287 3.9906 -2.3702 H 0 0 0 0 0 0 -0.8232 5.0333 -1.4750 H 0 0 0 0 0 0 6.1543 -6.9067 0.0583 H 0 0 0 0 0 0 6.8849 -5.2897 0.0027 H 0 0 0 0 0 0 5.4282 -6.6507 -2.1670 H 0 0 0 0 0 0 6.1588 -5.0324 -2.2162 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 M END > ZINC00062254 > 2_S_17_4_1_3 > -46.3114 > 8.02554e-05 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC00062254-186 $$$$ ZINC00062255 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.4631 1.9927 0.3020 C 0 0 0 0 0 0 -0.2504 0.4622 0.3803 C 0 0 2 0 0 0 0.1739 0.1625 -0.5802 H 0 0 0 0 0 0 -1.5921 -0.2746 0.5366 C 0 0 0 0 0 0 -1.8954 -0.7741 1.6193 O 0 0 0 0 0 0 -2.3661 -0.3062 -0.5613 N 0 0 0 0 0 0 -3.6445 -0.8981 -0.7539 C 0 0 0 0 0 0 -4.2017 -1.8735 0.1120 C 0 0 0 0 0 0 -5.4711 -2.4235 -0.1572 C 0 0 0 0 0 0 -6.1849 -2.0060 -1.2955 C 0 0 0 0 0 0 -5.6385 -1.0497 -2.1699 C 0 0 0 0 0 0 -4.3700 -0.4991 -1.8990 C 0 0 0 0 0 0 -7.7905 -2.7067 -1.6660 S 0 0 0 0 0 0 -8.1027 -3.7367 -0.6670 O 0 0 0 0 0 0 -8.7364 -1.6280 -1.9776 O 0 0 0 0 0 0 -7.5046 -3.5367 -3.1202 N 0 0 0 0 0 0 0.6961 0.0326 1.4372 N 0 0 0 0 0 0 0.8645 0.5725 2.6560 C 0 0 0 0 0 0 0.3462 1.5982 3.0914 O 0 0 0 0 0 0 1.8289 -0.2448 3.5014 C 0 0 0 0 0 0 2.1915 -1.4107 2.5826 C 0 0 0 0 0 0 1.3895 -1.1094 1.3282 C 0 0 0 0 0 0 1.4121 -1.8482 0.3445 O 0 0 0 0 0 0 0.4871 2.5272 0.2933 H 0 0 0 0 0 0 -0.9974 2.2697 -0.6068 H 0 0 0 0 0 0 -1.0532 2.3687 1.1393 H 0 0 0 0 0 0 -1.9959 0.2008 -1.3485 H 0 0 0 0 0 0 -3.6748 -2.2228 0.9872 H 0 0 0 0 0 0 -5.8974 -3.1631 0.5050 H 0 0 0 0 0 0 -6.2025 -0.7469 -3.0404 H 0 0 0 0 0 0 -3.9656 0.2372 -2.5784 H 0 0 0 0 0 0 -6.9897 -4.3883 -2.9091 H 0 0 0 0 0 0 -8.4064 -3.7596 -3.5354 H 0 0 0 0 0 0 1.3338 -0.5797 4.4131 H 0 0 0 0 0 0 2.6980 0.3560 3.7690 H 0 0 0 0 0 0 1.8886 -2.3714 2.9994 H 0 0 0 0 0 0 3.2565 -1.4406 2.3531 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 M END > ZINC00062255 > 2_R_17_4_1_3 > -46.3114 > 8.90309e-05 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC00062255-187 $$$$ ZINC00062388 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.5008 -0.7121 -3.5718 C 0 0 0 0 0 0 0.1834 0.0726 -2.4479 C 0 0 0 0 0 0 -0.3017 -0.5350 -1.2670 C 0 0 0 0 0 0 -0.4605 -1.9349 -1.2305 C 0 0 0 0 0 0 -0.1467 -2.7348 -2.3538 C 0 0 0 0 0 0 0.3353 -2.1091 -3.5264 C 0 0 0 0 0 0 -0.3203 -4.1995 -2.3007 N 0 3 0 0 0 0 -0.7399 -4.6967 -1.2604 O 0 0 0 0 0 0 -0.0381 -4.8526 -3.3003 O 0 5 0 0 0 0 -0.6202 0.1747 -0.1651 N 0 0 0 0 0 0 -0.4182 1.5991 -0.0224 C 0 0 1 0 0 0 -0.9576 2.0988 -0.8311 H 0 0 0 0 0 0 -0.9637 2.0104 1.3571 C 0 0 2 0 0 0 -2.0398 1.8252 1.3768 H 0 0 0 0 0 0 -0.6881 3.5050 1.6198 C 0 0 2 0 0 0 -1.3868 4.1120 1.0415 H 0 0 0 0 0 0 0.7547 3.9213 1.2767 C 0 0 2 0 0 0 0.8032 5.0102 1.2243 H 0 0 0 0 0 0 1.2026 3.3280 -0.0765 C 0 0 2 0 0 0 0.6173 3.8032 -0.8666 H 0 0 0 0 0 0 0.9319 1.9279 -0.0652 O 0 0 0 0 0 0 2.6960 3.5343 -0.3776 C 0 0 0 0 0 0 2.9204 3.4659 -1.7755 O 0 0 0 0 0 0 1.6058 3.5311 2.3399 O 0 0 0 0 0 0 -0.9064 3.6898 3.0086 O 0 0 0 0 0 0 -0.3558 1.2283 2.3721 O 0 0 0 0 0 0 0.8774 -0.2394 -4.4674 H 0 0 0 0 0 0 0.3370 1.1405 -2.5064 H 0 0 0 0 0 0 -0.8310 -2.4091 -0.3332 H 0 0 0 0 0 0 0.5833 -2.7025 -4.3952 H 0 0 0 0 0 0 -0.6673 -0.3136 0.7228 H 0 0 0 0 0 0 3.0205 4.5159 -0.0301 H 0 0 0 0 0 0 3.2986 2.7934 0.1501 H 0 0 0 0 0 0 3.8497 3.3743 -1.9243 H 0 0 0 0 0 0 1.1097 3.7465 3.1237 H 0 0 0 0 0 0 -0.8582 2.7990 3.3555 H 0 0 0 0 0 0 0.5792 1.2871 2.1900 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00062388 > 11_R_21_10_13_12 > 13_S_26_11_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_R_21_17_22_20 > 17.1913 > 6.63002e-05 > 1 > 11_R_21_10_13_12 > 13_S_26_11_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_R_21_17_22_20 > 11_R_21_10_13_12 > 13_S_26_11_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_R_21_17_22_20 > ZINC00062388-188 $$$$ ZINC00071457 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -6.4871 5.6742 -0.1872 C 0 0 0 0 0 0 -5.1066 5.1155 -0.5025 C 0 0 0 0 0 0 -4.3570 5.7393 -1.2479 O 0 0 0 0 0 0 -4.8071 3.9317 0.0546 N 0 0 0 0 0 0 -3.5913 3.2015 -0.0434 C 0 0 0 0 0 0 -2.3341 3.8452 -0.1167 C 0 0 0 0 0 0 -1.1457 3.0910 -0.1442 C 0 0 0 0 0 0 -1.1947 1.6803 -0.0825 C 0 0 0 0 0 0 -2.4484 1.0381 -0.0185 C 0 0 0 0 0 0 -3.6451 1.7891 0.0129 C 0 0 0 0 0 0 -4.9097 1.1443 0.0144 N 0 0 0 0 0 0 -5.2697 0.0914 0.7634 C 0 0 0 0 0 0 -4.5558 -0.4109 1.6264 O 0 0 0 0 0 0 -6.6701 -0.4572 0.5289 C 0 0 0 0 0 0 0.0582 0.8566 -0.1332 C 0 0 0 0 0 0 0.0857 -0.2334 -0.7035 O 0 0 0 0 0 0 1.1097 1.3590 0.5276 N 0 0 0 0 0 0 2.3217 0.6708 0.5657 N 0 0 0 0 0 0 -6.6255 5.7740 0.8893 H 0 0 0 0 0 0 -6.6068 6.6609 -0.6361 H 0 0 0 0 0 0 -7.2651 5.0240 -0.5866 H 0 0 0 0 0 0 -5.5326 3.4892 0.5946 H 0 0 0 0 0 0 -2.2659 4.9233 -0.1496 H 0 0 0 0 0 0 -0.2008 3.6088 -0.2249 H 0 0 0 0 0 0 -2.4834 -0.0431 0.0016 H 0 0 0 0 0 0 -5.6008 1.5277 -0.6097 H 0 0 0 0 0 0 -7.4233 0.2837 0.7954 H 0 0 0 0 0 0 -6.8026 -0.7389 -0.5157 H 0 0 0 0 0 0 -6.8350 -1.3445 1.1412 H 0 0 0 0 0 0 1.0283 2.2368 1.0185 H 0 0 0 0 0 0 2.3174 0.0415 1.3667 H 0 0 0 0 0 0 2.3670 0.0824 -0.2674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC00071457 > -18.3907 > 0.00010212 > 1 > ZINC00071457-189 $$$$ ZINC00072975 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.5905 -1.7540 0.9517 C 0 0 0 0 0 0 -0.4895 -0.3592 0.7901 C 0 0 0 0 0 0 0.5576 0.2062 0.0378 C 0 0 0 0 0 0 1.5101 -0.6573 -0.5561 C 0 0 0 0 0 0 1.4092 -2.0526 -0.3918 C 0 0 0 0 0 0 0.3553 -2.6168 0.3614 C 0 0 0 0 0 0 0.2228 -4.0671 0.5879 C 0 0 0 0 0 0 1.2031 -4.9928 0.6259 C 0 0 0 0 0 0 0.9967 -6.4098 0.8013 C 0 0 0 0 0 0 -0.0475 -7.0437 0.9277 O 0 0 0 0 0 0 2.2307 -6.9132 0.7980 N 0 0 0 0 0 0 3.1793 -5.9857 0.6537 C 0 0 0 0 0 0 4.3882 -6.1773 0.6290 O 0 0 0 0 0 0 2.5666 -4.8100 0.5479 N 0 0 0 0 0 0 0.5792 1.5791 -0.0693 O 0 0 0 0 0 0 1.6305 2.1776 -0.8284 C 0 0 0 0 0 0 1.4633 3.6986 -0.8148 C 0 0 0 0 0 0 2.2540 4.4286 -1.3994 O 0 0 0 0 0 0 0.4297 4.1963 -0.1462 N 0 0 0 0 0 0 -1.4015 -2.1582 1.5405 H 0 0 0 0 0 0 -1.2240 0.2847 1.2508 H 0 0 0 0 0 0 2.3280 -0.2764 -1.1485 H 0 0 0 0 0 0 2.1387 -2.6810 -0.8789 H 0 0 0 0 0 0 -0.7944 -4.4251 0.6815 H 0 0 0 0 0 0 2.4296 -7.8930 0.9027 H 0 0 0 0 0 0 3.0150 -3.9119 0.4702 H 0 0 0 0 0 0 2.6047 1.9312 -0.4033 H 0 0 0 0 0 0 1.6050 1.8345 -1.8638 H 0 0 0 0 0 0 -0.1868 3.5439 0.3151 H 0 0 0 0 0 0 0.2928 5.1927 -0.1189 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00072975 > -35.3907 > 0.00018861 > 1 > ZINC00072975-190 $$$$ ZINC00075497 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.0226 3.8644 0.3796 C 0 0 0 0 0 0 -0.4168 4.3387 0.3539 C 0 0 0 0 0 0 -0.7598 5.6234 0.8312 C 0 0 0 0 0 0 -2.1034 6.0384 0.7983 C 0 0 0 0 0 0 -3.1169 5.2868 0.3255 N 0 0 0 0 0 0 -2.7454 4.0583 -0.1228 C 0 0 0 0 0 0 -1.4404 3.5036 -0.1490 C 0 0 0 0 0 0 -1.6223 2.1964 -0.7168 C 0 0 0 0 0 0 -2.8705 1.9450 -1.0151 N 0 0 0 0 0 0 -3.5473 3.0683 -0.6565 N 0 0 0 0 0 0 -4.5451 3.1386 -0.7818 H 0 0 0 0 0 0 -0.6244 1.2524 -0.9514 N 0 0 0 0 0 0 -2.4099 7.2666 1.2468 N 0 0 0 0 0 0 -3.7210 7.5626 1.6820 N 0 0 0 0 0 0 -4.6363 8.2152 0.9577 C 0 0 0 0 0 0 -5.7694 8.4194 1.3716 O 0 0 0 0 0 0 -4.1953 8.6287 -0.2317 N 0 0 0 0 0 0 -4.9973 9.3581 -1.2018 C 0 0 0 0 0 0 1.3585 3.6254 -0.6299 H 0 0 0 0 0 0 1.6893 4.6240 0.7880 H 0 0 0 0 0 0 1.1126 2.9681 0.9940 H 0 0 0 0 0 0 0.0086 6.2762 1.2183 H 0 0 0 0 0 0 -0.8664 0.3556 -1.3472 H 0 0 0 0 0 0 0.3423 1.4102 -0.7177 H 0 0 0 0 0 0 -1.6671 7.8183 1.6483 H 0 0 0 0 0 0 -4.0098 7.1188 2.5412 H 0 0 0 0 0 0 -3.2590 8.3388 -0.4632 H 0 0 0 0 0 0 -4.4101 9.5810 -2.0921 H 0 0 0 0 0 0 -5.8658 8.7681 -1.4985 H 0 0 0 0 0 0 -5.3530 10.2974 -0.7759 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00075497 > -96.4466 > 7.64791e-05 > 1 > ZINC00075497-191 $$$$ ZINC00077954 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 3.5613 -5.0175 2.5335 C 0 0 0 0 0 0 3.3838 -3.8441 1.5819 C 0 0 0 0 0 0 3.9065 -2.7608 1.8283 O 0 0 0 0 0 0 2.6500 -4.0596 0.4894 N 0 0 0 0 0 0 2.3320 -3.0803 -0.5443 C 0 0 1 0 0 0 3.1600 -2.3743 -0.6360 H 0 0 0 0 0 0 2.2019 -3.8265 -1.8966 C 0 0 0 0 0 0 1.8181 -5.1908 -1.7362 O 0 0 0 0 0 0 1.0641 -2.2885 -0.1912 C 0 0 0 0 0 0 -0.0110 -2.9191 0.0894 N 0 0 0 0 0 0 -1.0732 -2.0062 0.3889 O 0 0 0 0 0 0 1.2040 -0.8076 -0.2552 C 0 0 0 0 0 0 2.0629 -0.1219 0.6309 C 0 0 0 0 0 0 2.2024 1.2785 0.5565 C 0 0 0 0 0 0 1.4845 2.0252 -0.4058 C 0 0 0 0 0 0 0.6236 1.3372 -1.2919 C 0 0 0 0 0 0 0.4860 -0.0634 -1.2170 C 0 0 0 0 0 0 1.6290 3.4938 -0.4833 N 0 3 0 0 0 0 2.3816 4.0454 0.3133 O 0 0 0 0 0 0 0.9930 4.0930 -1.3449 O 0 5 0 0 0 0 4.0447 -5.8518 2.0256 H 0 0 0 0 0 0 4.1813 -4.7282 3.3824 H 0 0 0 0 0 0 2.5949 -5.3484 2.9137 H 0 0 0 0 0 0 2.2528 -4.9711 0.3005 H 0 0 0 0 0 0 1.5058 -3.3173 -2.5662 H 0 0 0 0 0 0 3.1692 -3.8192 -2.4011 H 0 0 0 0 0 0 1.6677 -5.5698 -2.5905 H 0 0 0 0 0 0 -1.7536 -2.5855 0.7031 H 0 0 0 0 0 0 2.6151 -0.6678 1.3828 H 0 0 0 0 0 0 2.8639 1.7805 1.2484 H 0 0 0 0 0 0 0.0585 1.8865 -2.0313 H 0 0 0 0 0 0 -0.1875 -0.5723 -1.8922 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00077954 > 5_R_4_7_9_6 > 15.8741 > 0.000115266 > 1 > 5_R_4_7_9_6 > 5_R_4_7_9_6 > ZINC00077954-192 $$$$ ZINC00077960 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 0.8473 -4.2725 1.7776 C 0 0 0 0 0 0 -0.2946 -3.4849 1.1534 C 0 0 0 0 0 0 -1.4018 -3.4715 1.6838 O 0 0 0 0 0 0 -0.0285 -2.8317 0.0215 N 0 0 0 0 0 0 -0.9591 -2.0016 -0.7357 C 0 0 2 0 0 0 -1.9697 -2.3989 -0.6199 H 0 0 0 0 0 0 -0.5871 -2.1006 -2.2370 C 0 0 0 0 0 0 0.7912 -2.4048 -2.4423 O 0 0 0 0 0 0 -0.9531 -0.5519 -0.2281 C 0 0 0 0 0 0 0.1543 0.0801 -0.1492 N 0 0 0 0 0 0 -0.0519 1.4091 0.3435 O 0 0 0 0 0 0 -2.2931 0.0120 0.0932 C 0 0 0 0 0 0 -2.8191 1.0802 -0.6663 C 0 0 0 0 0 0 -4.0923 1.6103 -0.3761 C 0 0 0 0 0 0 -4.8691 1.0821 0.6808 C 0 0 0 0 0 0 -4.3409 0.0127 1.4400 C 0 0 0 0 0 0 -3.0670 -0.5155 1.1494 C 0 0 0 0 0 0 -6.2040 1.6376 0.9860 N 0 3 0 0 0 0 -6.8354 1.1508 1.9185 O 0 0 0 0 0 0 -6.6212 2.5571 0.2886 O 0 5 0 0 0 0 1.6729 -3.6081 2.0325 H 0 0 0 0 0 0 0.5136 -4.7679 2.6897 H 0 0 0 0 0 0 1.2085 -5.0345 1.0871 H 0 0 0 0 0 0 0.8876 -2.8824 -0.4056 H 0 0 0 0 0 0 -1.1676 -2.9027 -2.6950 H 0 0 0 0 0 0 -0.8536 -1.1878 -2.7737 H 0 0 0 0 0 0 0.9797 -2.3646 -3.3691 H 0 0 0 0 0 0 0.8349 1.7131 0.4793 H 0 0 0 0 0 0 -2.2319 1.5053 -1.4682 H 0 0 0 0 0 0 -4.4711 2.4326 -0.9662 H 0 0 0 0 0 0 -4.9125 -0.4065 2.2560 H 0 0 0 0 0 0 -2.6822 -1.3260 1.7520 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00077960 > 5_S_4_7_9_6 > 15.8741 > 7.26227e-05 > 1 > 5_S_4_7_9_6 > 5_S_4_7_9_6 > ZINC00077960-193 $$$$ ZINC00078285 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 6.1368 10.5514 -1.0638 C 0 0 0 0 0 0 4.9997 9.7159 -0.4456 C 0 0 0 0 0 0 3.6493 10.2591 -0.9609 C 0 0 0 0 0 0 2.4405 9.3959 -0.5792 C 0 0 0 0 0 0 1.3571 9.9684 -0.4517 O 0 0 0 0 0 0 2.6020 7.9262 -0.4055 C 0 0 0 0 0 0 1.5092 7.1710 -0.1314 C 0 0 0 0 0 0 1.4600 5.8001 0.0778 N 0 0 0 0 0 0 0.2462 5.1161 0.2605 N 0 0 0 0 0 0 0.1429 3.7438 0.1562 C 0 0 0 0 0 0 -1.2746 3.2485 0.4440 C 0 0 0 0 0 0 -2.1824 4.0316 0.7337 O 0 0 0 0 0 0 -1.4481 1.9186 0.3592 N 0 0 0 0 0 0 -2.3664 1.5553 0.5411 H 0 0 0 0 0 0 -0.4870 1.0312 0.0499 C 0 0 0 0 0 0 -0.6995 -0.1722 -0.0139 O 0 0 0 0 0 0 0.7332 1.5696 -0.1853 N 0 0 0 0 0 0 1.4809 0.9308 -0.4207 H 0 0 0 0 0 0 1.1018 2.9117 -0.1461 N 0 0 0 0 0 0 3.9728 7.3470 -0.5296 C 0 0 0 0 0 0 4.2171 6.1494 -0.3649 O 0 0 0 0 0 0 5.1506 8.2518 -0.9122 C 0 0 0 0 0 0 5.1031 9.8304 1.0942 C 0 0 0 0 0 0 6.0631 11.6013 -0.7760 H 0 0 0 0 0 0 7.1160 10.1936 -0.7419 H 0 0 0 0 0 0 6.1194 10.5120 -2.1539 H 0 0 0 0 0 0 3.6641 10.3314 -2.0487 H 0 0 0 0 0 0 3.4838 11.2708 -0.5888 H 0 0 0 0 0 0 0.5393 7.6428 -0.0460 H 0 0 0 0 0 0 2.3104 5.2424 -0.0219 H 0 0 0 0 0 0 -0.5832 5.6354 0.5302 H 0 0 0 0 0 0 5.2492 8.2120 -1.9973 H 0 0 0 0 0 0 6.0657 7.8199 -0.5054 H 0 0 0 0 0 0 4.3309 9.2651 1.6169 H 0 0 0 0 0 0 6.0652 9.4624 1.4538 H 0 0 0 0 0 0 5.0134 10.8679 1.4199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC00078285 > 32.7038 > 0.00010608 > 1 > ZINC00078285-194 $$$$ ZINC00082050 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.3741 2.2471 4.6820 C 0 0 0 0 0 0 0.2203 1.1719 3.9494 C 0 0 0 0 0 0 0.8499 0.3601 4.9085 C 0 0 0 0 0 0 1.5351 -0.7862 4.6772 N 0 0 0 0 0 0 1.5686 -1.0760 3.3810 C 0 0 0 0 0 0 1.0276 -0.4090 2.3658 N 0 0 0 0 0 0 0.3496 0.7190 2.6310 C 0 0 0 0 0 0 -0.3589 1.5809 1.2677 S 0 0 0 0 0 0 0.0695 0.5910 -0.2025 C 0 0 0 0 0 0 -0.4530 1.1605 -1.5193 C 0 0 0 0 0 0 -0.2623 0.5728 -2.5756 O 0 0 0 0 0 0 -1.1187 2.3095 -1.4895 N 0 0 0 0 0 0 0.5952 0.9938 6.1147 N 0 0 0 0 0 0 -0.1498 2.1268 5.9699 N 0 0 0 0 0 0 1.0153 0.5841 7.4408 C 0 0 0 0 0 0 0.1281 -0.5422 7.9848 C 0 0 0 0 0 0 0.5685 -0.9110 9.2763 O 0 0 0 0 0 0 -0.9492 3.0839 4.3110 H 0 0 0 0 0 0 2.1021 -1.9772 3.1168 H 0 0 0 0 0 0 -0.3242 -0.4183 -0.0787 H 0 0 0 0 0 0 1.1542 0.5016 -0.2679 H 0 0 0 0 0 0 -1.2584 2.7643 -0.5997 H 0 0 0 0 0 0 -1.4658 2.6918 -2.3537 H 0 0 0 0 0 0 2.0527 0.2520 7.3810 H 0 0 0 0 0 0 0.9951 1.4472 8.1075 H 0 0 0 0 0 0 -0.9119 -0.2159 8.0356 H 0 0 0 0 0 0 0.1682 -1.4131 7.3283 H 0 0 0 0 0 0 0.0237 -1.6138 9.5995 H 0 0 0 0 0 0 1 14 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 9 21 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC00082050 > -138.467 > 6.34464e-05 > 1 > ZINC00082050-195 $$$$ ZINC00087601 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 4.2400 1.6826 -4.7960 C 0 0 0 0 0 0 3.5895 1.7134 -3.5488 C 0 0 0 0 0 0 2.3286 2.3391 -3.4157 C 0 0 0 0 0 0 1.7332 2.9281 -4.5497 C 0 0 0 0 0 0 2.3771 2.9050 -5.8088 C 0 0 0 0 0 0 3.6383 2.2768 -5.9209 C 0 0 0 0 0 0 1.7402 3.5282 -6.9853 N 0 3 0 0 0 0 2.3368 3.4882 -8.0565 O 0 0 0 0 0 0 0.6450 4.0612 -6.8362 O 0 5 0 0 0 0 1.6606 2.3938 -2.2434 N 0 0 0 0 0 0 2.1083 1.7254 -1.0257 C 0 0 1 0 0 0 3.1321 2.0579 -0.8396 H 0 0 0 0 0 0 1.2207 2.1364 0.1705 C 0 0 2 0 0 0 1.7210 1.8277 1.0910 H 0 0 0 0 0 0 -0.1499 1.4617 0.0469 C 0 0 1 0 0 0 -0.6758 1.8295 -0.8363 H 0 0 0 0 0 0 0.0345 -0.0505 -0.0405 C 0 0 2 0 0 0 0.5130 -0.4290 0.8646 H 0 0 0 0 0 0 0.9045 -0.3631 -1.2785 C 0 0 1 0 0 0 0.3932 -0.0256 -2.1821 H 0 0 0 0 0 0 2.1497 0.3310 -1.1255 O 0 0 0 0 0 0 1.2318 -1.8601 -1.4077 C 0 0 0 0 0 0 1.7404 -2.1441 -2.7002 O 0 0 0 0 0 0 -1.2722 -0.5732 -0.1282 O 0 0 0 0 0 0 -0.9103 1.7889 1.1926 O 0 0 0 0 0 0 1.0199 3.5331 0.1732 O 0 0 0 0 0 0 5.1992 1.1944 -4.8896 H 0 0 0 0 0 0 4.0693 1.2307 -2.7100 H 0 0 0 0 0 0 0.7698 3.4091 -4.4636 H 0 0 0 0 0 0 4.1458 2.2448 -6.8748 H 0 0 0 0 0 0 0.6624 2.5334 -2.3234 H 0 0 0 0 0 0 1.9408 -2.1715 -0.6399 H 0 0 0 0 0 0 0.3250 -2.4506 -1.2675 H 0 0 0 0 0 0 1.9267 -3.0686 -2.7562 H 0 0 0 0 0 0 -1.7724 -0.0542 0.4949 H 0 0 0 0 0 0 -0.7127 2.7052 1.3591 H 0 0 0 0 0 0 1.3749 3.8397 -0.6536 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00087601 > 11_R_21_10_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 20.6276 > 8.24485e-05 > 1 > 11_R_21_10_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 11_R_21_10_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC00087601-196 $$$$ ZINC00087603 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 7.5878 1.7507 -1.3754 C 0 0 0 0 0 0 6.1924 1.6035 -1.2726 C 0 0 0 0 0 0 5.4324 1.1946 -2.3931 C 0 0 0 0 0 0 6.0924 0.9415 -3.6128 C 0 0 0 0 0 0 7.4948 1.0843 -3.7288 C 0 0 0 0 0 0 8.2372 1.4906 -2.5966 C 0 0 0 0 0 0 8.1698 0.8129 -5.0129 N 0 3 0 0 0 0 7.4803 0.4688 -5.9679 O 0 0 0 0 0 0 9.3885 0.9430 -5.0659 O 0 5 0 0 0 0 4.0920 1.0383 -2.3470 N 0 0 0 0 0 0 3.2905 1.3242 -1.1711 C 0 0 2 0 0 0 3.7212 0.7805 -0.3256 H 0 0 0 0 0 0 1.8462 0.8723 -1.4486 C 0 0 2 0 0 0 1.4504 1.4377 -2.2953 H 0 0 0 0 0 0 1.0351 1.1345 -0.1771 C 0 0 1 0 0 0 1.4336 0.5389 0.6476 H 0 0 0 0 0 0 1.1014 2.6257 0.1563 C 0 0 2 0 0 0 0.6415 3.2125 -0.6409 H 0 0 0 0 0 0 2.5867 3.0284 0.3254 C 0 0 1 0 0 0 3.0215 2.4815 1.1649 H 0 0 0 0 0 0 3.2678 2.6870 -0.8882 O 0 0 0 0 0 0 2.7764 4.5375 0.5457 C 0 0 0 0 0 0 4.0872 4.7977 1.0196 O 0 0 0 0 0 0 0.3447 2.7746 1.3363 O 0 0 0 0 0 0 -0.3046 0.7531 -0.4146 O 0 0 0 0 0 0 1.8067 -0.5094 -1.7272 O 0 0 0 0 0 0 8.1582 2.0709 -0.5153 H 0 0 0 0 0 0 5.7232 1.8313 -0.3261 H 0 0 0 0 0 0 5.5244 0.6284 -4.4768 H 0 0 0 0 0 0 9.3097 1.6084 -2.6643 H 0 0 0 0 0 0 3.6060 1.1276 -3.2290 H 0 0 0 0 0 0 2.5821 5.0929 -0.3725 H 0 0 0 0 0 0 2.0694 4.8950 1.2960 H 0 0 0 0 0 0 4.1896 5.7309 1.1279 H 0 0 0 0 0 0 -0.4140 2.2151 1.1999 H 0 0 0 0 0 0 -0.2357 -0.0727 -0.8830 H 0 0 0 0 0 0 2.6536 -0.7204 -2.1012 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00087603 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 16.6114 > 0.000120514 > 1 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC00087603-197 $$$$ ZINC00092675 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.1998 2.6598 -6.1671 C 0 0 0 0 0 0 -2.2365 2.6107 -5.2191 C 0 0 0 0 0 0 -2.0333 1.9588 -3.9893 C 0 0 0 0 0 0 -0.7878 1.3561 -3.6893 C 0 0 0 0 0 0 0.2643 1.4084 -4.6429 C 0 0 0 0 0 0 0.0403 2.0592 -5.8790 C 0 0 0 0 0 0 1.5922 0.8171 -4.3689 N 0 3 0 0 0 0 2.2619 0.4486 -5.3290 O 0 0 0 0 0 0 1.9864 0.7539 -3.2055 O 0 5 0 0 0 0 -0.5954 0.6824 -2.5054 O 0 0 0 0 0 0 -1.0092 1.3256 -1.3432 C 0 0 2 0 0 0 -0.9087 2.4104 -1.4455 H 0 0 0 0 0 0 -0.1080 0.7911 -0.2110 C 0 0 2 0 0 0 -0.1657 -0.2991 -0.2160 H 0 0 0 0 0 0 -0.5866 1.3430 1.1483 C 0 0 2 0 0 0 -0.0795 0.8015 1.9482 H 0 0 0 0 0 0 -2.1134 1.2468 1.3373 C 0 0 1 0 0 0 -2.4116 1.8955 2.1626 H 0 0 0 0 0 0 -2.8718 1.6860 0.0607 C 0 0 1 0 0 0 -2.7225 2.7603 -0.0679 H 0 0 0 0 0 0 -2.3297 0.9944 -1.0613 O 0 0 0 0 0 0 -4.3833 1.4083 0.1070 C 0 0 0 0 0 0 -5.0576 2.2223 -0.8382 O 0 0 0 0 0 0 -2.4775 -0.0701 1.7159 O 0 0 0 0 0 0 -0.1389 2.6781 1.2400 O 0 0 0 0 0 0 1.2379 1.2235 -0.3813 O 0 0 0 0 0 0 -1.3555 3.1559 -7.1148 H 0 0 0 0 0 0 -3.1934 3.0641 -5.4359 H 0 0 0 0 0 0 -2.8524 1.9112 -3.2847 H 0 0 0 0 0 0 0.8339 2.1042 -6.6111 H 0 0 0 0 0 0 -4.5845 0.3523 -0.0800 H 0 0 0 0 0 0 -4.7777 1.6397 1.0972 H 0 0 0 0 0 0 -5.9522 1.9244 -0.9050 H 0 0 0 0 0 0 -2.0691 -0.2665 2.5460 H 0 0 0 0 0 0 0.7178 2.6434 0.8178 H 0 0 0 0 0 0 1.5168 0.9358 -1.2475 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00092675 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 59.5329 > 9.97352e-05 > 1 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > ZINC00092675-198 $$$$ ZINC00093090 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.2532 1.4740 0.2124 C 0 0 0 0 0 0 -0.1346 1.0571 0.1709 N 0 0 0 0 0 0 -1.3011 1.7870 0.0660 C 0 0 0 0 0 0 -1.3448 3.1175 0.0068 N 0 0 0 0 0 0 -2.7105 3.3707 -0.0170 C 0 0 0 0 0 0 -3.4183 2.2144 0.0158 C 0 0 0 0 0 0 -2.5019 1.1625 0.0324 N 0 0 0 0 0 0 -2.7607 -0.2756 -0.0126 C 0 0 0 0 0 0 -2.5630 -0.9700 1.3449 C 0 0 1 0 0 0 -3.0096 -0.3737 2.1433 H 0 0 0 0 0 0 -3.1468 -2.3898 1.3914 C 0 0 0 0 0 0 -2.6869 -3.0166 2.5805 O 0 0 0 0 0 0 -1.1894 -1.1485 1.6132 O 0 0 0 0 0 0 -4.8811 2.1980 0.0244 C 0 0 0 0 0 0 -5.5445 1.1648 0.0858 O 0 0 0 0 0 0 -5.4340 3.4238 -0.0285 N 0 0 0 0 0 0 -6.4384 3.4680 -0.0292 H 0 0 0 0 0 0 -4.7853 4.6169 -0.0724 C 0 0 0 0 0 0 -5.4383 5.6578 -0.1177 O 0 0 0 0 0 0 -3.4163 4.6033 -0.0620 N 0 0 0 0 0 0 -2.6690 5.8610 -0.1007 C 0 0 0 0 0 0 1.5194 1.9915 -0.7097 H 0 0 0 0 0 0 1.4154 2.1572 1.0467 H 0 0 0 0 0 0 1.9105 0.6130 0.3336 H 0 0 0 0 0 0 -0.3104 0.1159 0.5344 H 0 0 0 0 0 0 -3.7712 -0.4483 -0.3757 H 0 0 0 0 0 0 -2.1089 -0.7200 -0.7662 H 0 0 0 0 0 0 -4.2379 -2.3574 1.3770 H 0 0 0 0 0 0 -2.8250 -2.9746 0.5274 H 0 0 0 0 0 0 -3.0948 -3.8686 2.6536 H 0 0 0 0 0 0 -1.1946 -1.8449 2.2700 H 0 0 0 0 0 0 -2.9046 6.4159 -1.0096 H 0 0 0 0 0 0 -2.9289 6.4852 0.7551 H 0 0 0 0 0 0 -1.5902 5.7050 -0.0794 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00093090 > 9_S_13_11_8_10 > -54.1345 > 0.000141001 > 1 > 9_S_13_11_8_10 > 9_S_13_11_8_10 > ZINC00093090-199 $$$$ ZINC00093090 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.2315 1.5277 0.0381 C 0 0 0 0 0 0 -0.1116 0.9680 0.0148 N 0 0 0 0 0 0 -1.2527 1.6513 -0.0216 C 0 0 0 0 0 0 -2.6832 3.3148 -0.0176 C 0 0 0 0 0 0 -3.3796 2.1585 -0.0285 C 0 0 0 0 0 0 -2.4909 1.1148 -0.0528 N 0 0 0 0 0 0 -2.7681 -0.3372 -0.0802 C 0 0 0 0 0 0 -2.8761 -0.9340 1.3332 C 0 0 1 0 0 0 -3.7233 -0.4930 1.8623 H 0 0 0 0 0 0 -3.0039 -2.4652 1.3679 C 0 0 0 0 0 0 -2.8134 -2.8734 2.7140 O 0 0 0 0 0 0 -1.7043 -0.6437 2.0575 O 0 0 0 0 0 0 -4.8705 2.1928 0.0031 C 0 0 0 0 0 0 -5.5500 1.1718 0.0113 O 0 0 0 0 0 0 -5.3880 3.4344 0.0259 N 0 0 0 0 0 0 -6.3939 3.5005 0.0471 H 0 0 0 0 0 0 -4.7151 4.6110 0.0301 C 0 0 0 0 0 0 -5.3331 5.6671 0.0530 O 0 0 0 0 0 0 -3.3476 4.5700 0.0084 N 0 0 0 0 0 0 -2.5869 5.8239 0.0180 C 0 0 0 0 0 0 1.4204 2.1423 -0.8433 H 0 0 0 0 0 0 1.3904 2.1317 0.9328 H 0 0 0 0 0 0 1.9699 0.7239 0.0466 H 0 0 0 0 0 0 -0.1646 -0.0086 0.2977 H 0 0 0 0 0 0 -3.6876 -0.5103 -0.6401 H 0 0 0 0 0 0 -1.9762 -0.8295 -0.6471 H 0 0 0 0 0 0 -3.9844 -2.7824 1.0077 H 0 0 0 0 0 0 -2.2509 -2.9415 0.7371 H 0 0 0 0 0 0 -2.9605 -3.8086 2.7784 H 0 0 0 0 0 0 -1.7199 -1.3063 2.7503 H 0 0 0 0 0 0 -2.8634 6.4468 -0.8353 H 0 0 0 0 0 0 -2.8031 6.3947 0.9235 H 0 0 0 0 0 0 -1.5091 5.6721 -0.0249 H 0 0 0 0 0 0 -1.3527 2.9924 -0.0250 N 0 3 0 0 0 0 -0.5632 3.6222 -0.0003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 6 1 0 0 0 3 34 2 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC00093090 > 8_S_12_10_7_9 > -34.8669 > 0.000111193 > 1 > 8_S_12_10_7_9 > 8_S_12_10_7_9 > ZINC00093090-200 $$$$ ZINC00093095 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.7742 -2.2829 -0.0007 C 0 0 0 0 0 0 3.0650 -1.0217 0.1111 N 0 0 0 0 0 0 2.9186 -0.1713 1.1936 C 0 0 0 0 0 0 3.4621 -0.4023 2.3879 N 0 0 0 0 0 0 3.0341 0.6904 3.1324 C 0 0 0 0 0 0 2.2736 1.5177 2.3763 C 0 0 0 0 0 0 2.2016 0.9734 1.0950 N 0 0 0 0 0 0 1.5175 1.5124 -0.0770 C 0 0 0 0 0 0 0.0438 1.0712 -0.1703 C 0 0 2 0 0 0 0.0014 -0.0156 -0.2695 H 0 0 0 0 0 0 -0.6859 1.7163 -1.3568 C 0 0 0 0 0 0 -2.0281 1.3092 -1.2504 O 0 0 0 0 0 0 -0.6814 1.4276 0.9973 O 0 0 0 0 0 0 1.6672 2.7323 2.9159 C 0 0 0 0 0 0 0.9393 3.4676 2.2472 O 0 0 0 0 0 0 1.9679 2.9564 4.2083 N 0 0 0 0 0 0 1.5789 3.7819 4.6307 H 0 0 0 0 0 0 2.7320 2.1776 5.0194 C 0 0 0 0 0 0 2.9163 2.5195 6.1858 O 0 0 0 0 0 0 3.2688 1.0331 4.4914 N 0 0 0 0 0 0 4.0918 0.1551 5.3239 C 0 0 0 0 0 0 3.3634 -3.0091 0.7018 H 0 0 0 0 0 0 3.6934 -2.6893 -1.0089 H 0 0 0 0 0 0 4.8299 -2.1440 0.2359 H 0 0 0 0 0 0 2.5861 -0.7456 -0.7302 H 0 0 0 0 0 0 2.0557 1.2028 -0.9731 H 0 0 0 0 0 0 1.5963 2.5994 -0.0609 H 0 0 0 0 0 0 -0.6324 2.8054 -1.3125 H 0 0 0 0 0 0 -0.2698 1.3985 -2.3138 H 0 0 0 0 0 0 -2.1818 1.2365 -0.3115 H 0 0 0 0 0 0 -0.4355 2.3126 1.2521 H 0 0 0 0 0 0 4.9675 0.6907 5.6925 H 0 0 0 0 0 0 3.5223 -0.1969 6.1850 H 0 0 0 0 0 0 4.4447 -0.7220 4.7811 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00093095 > 9_R_13_11_8_10 > -50.8279 > 8.7677e-05 > 1 > 9_R_13_11_8_10 > 9_R_13_11_8_10 > ZINC00093095-201 $$$$ ZINC00093095 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.7970 -2.2869 0.1070 C 0 0 0 0 0 0 3.1395 -0.9888 0.0530 N 0 0 0 0 0 0 3.0046 -0.1350 1.0686 C 0 0 0 0 0 0 3.1113 0.7507 3.0751 C 0 0 0 0 0 0 2.4452 1.6056 2.2719 C 0 0 0 0 0 0 2.3660 1.0495 1.0196 N 0 0 0 0 0 0 1.6195 1.5487 -0.1506 C 0 0 0 0 0 0 0.1752 1.0034 -0.1639 C 0 0 2 0 0 0 0.1695 -0.0173 -0.5513 H 0 0 0 0 0 0 -0.8168 1.8587 -0.9683 C 0 0 0 0 0 0 -2.1191 1.3680 -0.6892 O 0 0 0 0 0 0 -0.3578 0.9585 1.1436 O 0 0 0 0 0 0 1.8872 2.8708 2.8381 C 0 0 0 0 0 0 1.3162 3.7141 2.1538 O 0 0 0 0 0 0 2.0973 3.0138 4.1594 N 0 0 0 0 0 0 1.7202 3.8480 4.5807 H 0 0 0 0 0 0 2.7581 2.1711 4.9890 C 0 0 0 0 0 0 2.8638 2.4424 6.1782 O 0 0 0 0 0 0 3.2972 1.0329 4.4544 N 0 0 0 0 0 0 4.0259 0.1008 5.3207 C 0 0 0 0 0 0 3.3064 -2.9480 0.8233 H 0 0 0 0 0 0 3.7550 -2.7700 -0.8709 H 0 0 0 0 0 0 4.8482 -2.1869 0.3818 H 0 0 0 0 0 0 2.7396 -0.7645 -0.8503 H 0 0 0 0 0 0 2.1502 1.2812 -1.0653 H 0 0 0 0 0 0 1.6202 2.6380 -0.1131 H 0 0 0 0 0 0 -0.7588 2.9096 -0.6767 H 0 0 0 0 0 0 -0.6077 1.8008 -2.0379 H 0 0 0 0 0 0 -2.7500 1.8530 -1.2061 H 0 0 0 0 0 0 -1.3019 0.9592 0.9761 H 0 0 0 0 0 0 4.8062 0.6217 5.8800 H 0 0 0 0 0 0 3.3480 -0.3509 6.0476 H 0 0 0 0 0 0 4.5093 -0.7051 4.7698 H 0 0 0 0 0 0 3.4708 -0.3307 2.3154 N 0 3 0 0 0 0 3.9643 -1.1578 2.6196 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 6 1 0 0 0 3 34 2 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC00093095 > 8_R_12_10_7_9 > -34.8748 > 0.000171718 > 1 > 8_R_12_10_7_9 > 8_R_12_10_7_9 > ZINC00093095-202 $$$$ ZINC00104951 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 1.2284 9.2746 -2.3000 C 0 0 0 0 0 0 1.5118 7.7920 -2.4890 C 0 0 0 0 0 0 1.7739 7.3506 -3.6037 O 0 0 0 0 0 0 1.4707 7.0292 -1.3945 N 0 0 0 0 0 0 1.6895 5.5892 -1.3597 C 0 0 1 0 0 0 2.2200 5.2416 -2.2490 H 0 0 0 0 0 0 2.5183 5.2667 -0.1022 C 0 0 2 0 0 0 3.5358 5.6362 -0.2427 H 0 0 0 0 0 0 2.5787 3.7574 0.2034 C 0 0 2 0 0 0 3.2610 3.2827 -0.5046 H 0 0 0 0 0 0 1.1800 3.1034 0.0842 C 0 0 1 0 0 0 0.5355 3.4424 0.8986 H 0 0 0 0 0 0 0.6142 3.4693 -1.1670 O 0 0 0 0 0 0 0.3435 4.8346 -1.2843 C 0 0 2 0 0 0 -0.2416 5.1920 -0.4326 H 0 0 0 0 0 0 -0.3587 5.0897 -2.4587 O 0 0 0 0 0 0 -1.6731 4.6824 -2.5490 C 0 0 0 0 0 0 -2.3590 3.9325 -1.5595 C 0 0 0 0 0 0 -3.7056 3.5623 -1.7482 C 0 0 0 0 0 0 -4.3888 3.9342 -2.9250 C 0 0 0 0 0 0 -3.7099 4.6795 -3.9123 C 0 0 0 0 0 0 -2.3638 5.0468 -3.7214 C 0 0 0 0 0 0 -5.8047 3.5409 -3.1157 C 0 0 0 0 0 0 -6.4740 3.8270 -4.1075 O 0 0 0 0 0 0 1.2271 1.5697 0.0628 C 0 0 0 0 0 0 -0.0998 1.0899 0.0442 O 0 0 0 0 0 0 3.0933 3.6323 1.5257 O 0 0 0 0 0 0 1.9964 5.9222 1.0439 O 0 0 0 0 0 0 1.9422 9.7162 -1.6049 H 0 0 0 0 0 0 1.3093 9.8000 -3.2520 H 0 0 0 0 0 0 0.2202 9.4234 -1.9140 H 0 0 0 0 0 0 1.3064 7.4482 -0.4897 H 0 0 0 0 0 0 -1.8735 3.6222 -0.6470 H 0 0 0 0 0 0 -4.2083 2.9893 -0.9819 H 0 0 0 0 0 0 -4.2189 4.9713 -4.8208 H 0 0 0 0 0 0 -1.8501 5.6164 -4.4830 H 0 0 0 0 0 0 -6.2249 2.9637 -2.2917 H 0 0 0 0 0 0 1.7261 1.1816 0.9512 H 0 0 0 0 0 0 1.7697 1.2017 -0.8094 H 0 0 0 0 0 0 -0.5172 1.4679 -0.7199 H 0 0 0 0 0 0 3.2515 2.7177 1.7132 H 0 0 0 0 0 0 2.3729 5.4250 1.7677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC00104951 > 5_S_4_14_7_6 > 7_R_28_9_5_8 > 9_R_27_11_7_10 > 11_S_13_9_25_12 > 14_R_16_13_5_15 > 9.9553 > 4.39158e-05 > 1 > 5_S_4_14_7_6 > 7_R_28_9_5_8 > 9_R_27_11_7_10 > 11_S_13_9_25_12 > 14_R_16_13_5_15 > 5_S_4_14_7_6 > 7_R_28_9_5_8 > 9_R_27_11_7_10 > 11_S_13_9_25_12 > 14_R_16_13_5_15 > ZINC00104951-203 $$$$ ZINC00104975 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 6.2952 0.0258 -5.5892 C 0 0 0 0 0 0 5.5727 0.5585 -4.4901 O 0 0 0 0 0 0 6.1973 1.4741 -3.6688 C 0 0 0 0 0 0 7.5604 1.8412 -3.7990 C 0 0 0 0 0 0 8.1398 2.7787 -2.9196 C 0 0 0 0 0 0 7.3529 3.3563 -1.9035 C 0 0 0 0 0 0 5.9998 2.9976 -1.7670 C 0 0 0 0 0 0 5.4118 2.0513 -2.6443 C 0 0 0 0 0 0 4.0912 1.6520 -2.5779 O 0 0 0 0 0 0 3.3682 1.9236 -1.4218 C 0 0 2 0 0 0 3.9667 1.5858 -0.5713 H 0 0 0 0 0 0 2.0461 1.1353 -1.4910 C 0 0 1 0 0 0 2.2772 0.0722 -1.5787 H 0 0 0 0 0 0 1.2291 1.4045 -0.2097 C 0 0 1 0 0 0 1.6651 0.8517 0.6243 H 0 0 0 0 0 0 1.1449 2.9029 0.1577 C 0 0 1 0 0 0 0.8244 2.9904 1.1971 H 0 0 0 0 0 0 2.5074 3.6127 -0.0132 C 0 0 1 0 0 0 3.1750 3.2491 0.7710 H 0 0 0 0 0 0 3.0463 3.2735 -1.2902 O 0 0 0 0 0 0 2.4320 5.1441 0.0888 C 0 0 0 0 0 0 3.7084 5.6579 0.4285 O 0 0 0 0 0 0 0.1310 3.5122 -0.6185 O 0 0 0 0 0 0 -0.0755 0.9247 -0.4885 O 0 0 0 0 0 0 1.2613 1.5241 -2.6083 O 0 0 0 0 0 0 9.5649 3.1510 -3.0725 C 0 0 0 0 0 0 10.1528 3.9466 -2.3415 O 0 0 0 0 0 0 6.6335 0.8130 -6.2643 H 0 0 0 0 0 0 7.1519 -0.5612 -5.2560 H 0 0 0 0 0 0 5.6437 -0.6375 -6.1581 H 0 0 0 0 0 0 8.1787 1.4094 -4.5707 H 0 0 0 0 0 0 7.7822 4.0838 -1.2279 H 0 0 0 0 0 0 5.4306 3.4809 -0.9871 H 0 0 0 0 0 0 2.0745 5.5748 -0.8479 H 0 0 0 0 0 0 1.7266 5.4387 0.8670 H 0 0 0 0 0 0 3.7022 6.5929 0.2855 H 0 0 0 0 0 0 -0.5436 2.8427 -0.6827 H 0 0 0 0 0 0 -0.0892 0.9071 -1.4473 H 0 0 0 0 0 0 1.4454 2.4502 -2.7330 H 0 0 0 0 0 0 10.0726 2.6560 -3.9007 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 27 2 0 0 0 26 40 1 0 0 0 M END > ZINC00104975 > 10_R_9_20_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 45.5825 > 5.64514e-05 > 1 > 10_R_9_20_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 10_R_9_20_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > ZINC00104975-204 $$$$ ZINC00105321 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -0.0155 -3.5903 1.3135 C 0 0 0 0 0 0 0.1505 -4.1872 2.5943 C 0 0 0 0 0 0 1.2444 -3.5966 3.1640 C 0 0 0 0 0 0 1.7631 -2.6633 2.3100 O 0 0 0 0 0 0 0.9890 -2.6722 1.1871 C 0 0 0 0 0 0 1.3761 -1.7098 0.1105 C 0 0 0 0 0 0 0.7899 -0.3939 0.2870 N 0 0 0 0 0 0 0.3386 0.2328 1.3787 C 0 0 0 0 0 0 -0.0961 1.4651 1.1463 N 0 0 0 0 0 0 0.1480 1.5346 -0.1874 C 0 0 0 0 0 0 0.6779 0.4602 -0.7586 N 0 0 0 0 0 0 -0.1513 2.6860 -0.9000 N 0 0 0 0 0 0 1.8795 -3.8221 4.4780 C 0 0 0 0 0 0 1.4139 -4.6271 5.2841 O 0 0 0 0 0 0 2.9809 -3.1019 4.7236 N 0 0 0 0 0 0 3.6745 -3.2382 5.9264 N 0 0 0 0 0 0 -0.7774 -3.8053 0.5774 H 0 0 0 0 0 0 -0.4502 -4.9586 3.0556 H 0 0 0 0 0 0 1.0692 -2.0997 -0.8609 H 0 0 0 0 0 0 2.4601 -1.5978 0.0774 H 0 0 0 0 0 0 0.3279 -0.2182 2.3606 H 0 0 0 0 0 0 -0.1493 2.6326 -1.9055 H 0 0 0 0 0 0 -0.7259 3.3791 -0.4486 H 0 0 0 0 0 0 3.3302 -2.4691 4.0177 H 0 0 0 0 0 0 3.2880 -2.5868 6.6073 H 0 0 0 0 0 0 3.4939 -4.1779 6.2824 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 6 20 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 M END > ZINC00105321 > -25.4308 > 0.000125063 > 1 > ZINC00105321-205 $$$$ ZINC00112982 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -6.2698 2.4992 0.6831 C 0 0 0 0 0 0 -5.0402 3.3997 0.6395 C 0 0 0 0 0 0 -5.1828 4.6030 0.8483 O 0 0 0 0 0 0 -3.7231 2.7647 0.3431 C 0 0 0 0 0 0 -2.5614 3.5679 0.3116 C 0 0 0 0 0 0 -1.3012 3.0036 0.0343 C 0 0 0 0 0 0 -1.1774 1.6182 -0.2185 C 0 0 0 0 0 0 -2.3342 0.8135 -0.1825 C 0 0 0 0 0 0 -3.5956 1.3780 0.0931 C 0 0 0 0 0 0 0.0043 1.0265 -0.4915 N 0 0 0 0 0 0 1.2691 1.7390 -0.5295 C 0 0 2 0 0 0 1.1445 2.6105 -1.1789 H 0 0 0 0 0 0 2.3434 0.7875 -1.0827 C 0 0 2 0 0 0 2.3909 -0.0951 -0.4417 H 0 0 0 0 0 0 3.7111 1.4968 -1.1047 C 0 0 2 0 0 0 4.4902 0.7552 -1.2902 H 0 0 0 0 0 0 4.0078 2.2333 0.2149 C 0 0 2 0 0 0 4.3045 1.5195 0.9846 H 0 0 0 0 0 0 2.7786 3.0409 0.6983 C 0 0 1 0 0 0 2.5830 3.8636 0.0065 H 0 0 0 0 0 0 1.6633 2.1507 0.7347 O 0 0 0 0 0 0 2.9592 3.6078 2.1159 C 0 0 0 0 0 0 1.9854 4.6065 2.3689 O 0 0 0 0 0 0 5.0847 3.0874 -0.0991 O 0 0 0 0 0 0 3.7308 2.4015 -2.2000 O 0 0 0 0 0 0 2.0049 0.4198 -2.4052 O 0 0 0 0 0 0 -6.1534 1.7347 1.4505 H 0 0 0 0 0 0 -7.1561 3.0886 0.9173 H 0 0 0 0 0 0 -6.4226 2.0183 -0.2824 H 0 0 0 0 0 0 -2.6291 4.6293 0.5078 H 0 0 0 0 0 0 -0.4383 3.6541 0.0416 H 0 0 0 0 0 0 -2.2686 -0.2478 -0.3723 H 0 0 0 0 0 0 -4.4558 0.7259 0.1076 H 0 0 0 0 0 0 0.0656 0.0445 -0.2657 H 0 0 0 0 0 0 2.8993 2.8155 2.8629 H 0 0 0 0 0 0 3.9446 4.0671 2.2092 H 0 0 0 0 0 0 2.0883 4.9147 3.2560 H 0 0 0 0 0 0 4.9242 3.3049 -1.0169 H 0 0 0 0 0 0 3.2625 1.9292 -2.8841 H 0 0 0 0 0 0 1.0548 0.4223 -2.4295 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC00112982 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 21.5717 > 0.000130096 > 1 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC00112982-206 $$$$ ZINC00114428 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.2587 -0.9284 -0.0051 C 0 0 0 0 0 0 -0.1531 -0.2644 0.7915 C 0 0 0 0 0 0 1.1834 -0.7308 0.7851 C 0 0 0 0 0 0 2.1236 -0.0957 1.5152 N 0 0 0 0 0 0 1.6904 0.9565 2.2050 C 0 0 0 0 0 0 2.6218 1.5869 2.9433 O 0 0 0 0 0 0 0.4445 1.4406 2.2479 N 0 0 0 0 0 0 3.4223 1.1091 2.8145 H 0 0 0 0 0 0 -0.4998 0.8193 1.5259 N 0 0 0 0 0 0 1.5444 -1.8170 0.0670 N 0 0 0 0 0 0 2.6801 -2.5225 -0.0849 C 0 0 0 0 0 0 3.9219 -1.8795 -0.2898 C 0 0 0 0 0 0 5.0955 -2.6395 -0.4633 C 0 0 0 0 0 0 5.0253 -4.0445 -0.4345 C 0 0 0 0 0 0 3.7915 -4.6958 -0.2463 C 0 0 0 0 0 0 2.6190 -3.9331 -0.0727 C 0 0 0 0 0 0 6.5179 -5.0043 -0.6769 S 0 0 0 0 0 0 7.4624 -4.7247 0.4113 O 0 0 0 0 0 0 6.1376 -6.3787 -1.0276 O 0 0 0 0 0 0 7.1819 -4.3271 -2.0869 N 0 0 0 0 0 0 -2.1966 -0.3800 0.0914 H 0 0 0 0 0 0 -0.9949 -0.9623 -1.0621 H 0 0 0 0 0 0 -1.4226 -1.9451 0.3514 H 0 0 0 0 0 0 0.7343 -2.2988 -0.2887 H 0 0 0 0 0 0 3.9816 -0.8010 -0.3148 H 0 0 0 0 0 0 6.0498 -2.1569 -0.6157 H 0 0 0 0 0 0 3.7526 -5.7753 -0.2320 H 0 0 0 0 0 0 1.6796 -4.4444 0.0793 H 0 0 0 0 0 0 8.1543 -4.6210 -2.1483 H 0 0 0 0 0 0 6.6549 -4.6658 -2.8884 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 7 9 2 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00114428 > -56.921 > 0.000120321 > 1 > ZINC00114428-207 $$$$ ZINC00115943 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 2.8228 -1.7256 -2.9015 C 0 0 0 0 0 0 2.3442 -2.3604 -1.6063 C 0 0 0 0 0 0 2.8623 -3.3800 -1.1582 O 0 0 0 0 0 0 1.3305 -1.6898 -1.0483 O 0 0 0 0 0 0 0.7745 -2.1681 0.1762 C 0 0 0 0 0 0 -0.3684 -1.2565 0.6344 C 0 0 0 0 0 0 -0.8968 -1.4606 1.7247 O 0 0 0 0 0 0 -0.7160 -0.2617 -0.2021 N 0 0 0 0 0 0 -1.7188 0.7344 -0.0620 C 0 0 0 0 0 0 -1.6019 1.8878 -0.8695 C 0 0 0 0 0 0 -2.5678 2.9112 -0.7961 C 0 0 0 0 0 0 -3.6612 2.7771 0.0783 C 0 0 0 0 0 0 -3.7984 1.6293 0.8806 C 0 0 0 0 0 0 -2.8308 0.6070 0.8082 C 0 0 0 0 0 0 -4.8725 4.0929 0.1644 S 0 0 0 0 0 0 -5.2125 4.5346 -1.1939 O 0 0 0 0 0 0 -5.9116 3.7204 1.1327 O 0 0 0 0 0 0 -3.9936 5.3568 0.8816 N 0 0 0 0 0 0 2.0149 -1.7001 -3.6320 H 0 0 0 0 0 0 3.1668 -0.7078 -2.7200 H 0 0 0 0 0 0 3.6491 -2.3009 -3.3192 H 0 0 0 0 0 0 1.5366 -2.1970 0.9572 H 0 0 0 0 0 0 0.3867 -3.1809 0.0520 H 0 0 0 0 0 0 -0.1270 -0.2054 -1.0201 H 0 0 0 0 0 0 -0.7685 2.0034 -1.5473 H 0 0 0 0 0 0 -2.4843 3.8000 -1.4050 H 0 0 0 0 0 0 -4.6458 1.5334 1.5440 H 0 0 0 0 0 0 -2.9685 -0.2693 1.4244 H 0 0 0 0 0 0 -3.8826 5.1519 1.8720 H 0 0 0 0 0 0 -4.5206 6.2177 0.7533 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00115943 > -37.7696 > 5.98505e-05 > 1 > ZINC00115943-208 $$$$ ZINC00116764 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.5927 9.2370 1.0460 C 0 0 0 0 0 0 1.1344 9.2570 0.5769 C 0 0 2 0 0 0 1.0984 8.9560 -0.4719 H 0 0 0 0 0 0 0.4782 10.6464 0.7459 C 0 0 2 0 0 0 0.6014 11.0012 1.7709 H 0 0 0 0 0 0 -1.0065 10.5408 0.3974 C 0 0 1 0 0 0 -1.1378 10.2702 -0.6528 H 0 0 0 0 0 0 -1.6457 9.4788 1.2942 C 0 0 2 0 0 0 -1.5334 9.7300 2.3513 H 0 0 0 0 0 0 -0.9272 8.1477 1.0113 C 0 0 1 0 0 0 -1.0102 7.8754 -0.0440 H 0 0 0 0 0 0 0.4171 8.2920 1.3539 O 0 0 0 0 0 0 -1.5697 7.1121 1.7999 N 0 0 0 0 0 0 -1.3156 5.7941 1.6649 C 0 0 0 0 0 0 -1.9423 4.8994 2.5553 C 0 0 0 0 0 0 -1.7141 3.5131 2.4567 C 0 0 0 0 0 0 -0.8509 2.9919 1.4674 C 0 0 0 0 0 0 -0.2197 3.8909 0.5760 C 0 0 0 0 0 0 -0.4501 5.2775 0.6736 C 0 0 0 0 0 0 -0.6314 1.5181 1.3950 C 0 0 0 0 0 0 -1.1749 0.7145 2.1506 O 0 0 0 0 0 0 0.3180 0.9912 0.3246 C 0 0 0 0 0 0 -3.0131 9.3777 0.9629 O 0 0 0 0 0 0 -1.6512 11.7744 0.6399 O 0 0 0 0 0 0 1.0118 11.5960 -0.1466 O 0 0 0 0 0 0 3.0298 8.2471 0.9180 H 0 0 0 0 0 0 3.1943 9.9449 0.4751 H 0 0 0 0 0 0 2.6715 9.5048 2.0996 H 0 0 0 0 0 0 -1.8929 7.4039 2.7120 H 0 0 0 0 0 0 -2.6096 5.2631 3.3230 H 0 0 0 0 0 0 -2.2077 2.8460 3.1503 H 0 0 0 0 0 0 0.4523 3.5385 -0.1921 H 0 0 0 0 0 0 0.0630 5.9306 -0.0161 H 0 0 0 0 0 0 0.3897 -0.0943 0.3899 H 0 0 0 0 0 0 1.3145 1.4098 0.4617 H 0 0 0 0 0 0 -0.0467 1.2521 -0.6683 H 0 0 0 0 0 0 -3.2363 8.4626 1.0856 H 0 0 0 0 0 0 -2.5738 11.5482 0.7018 H 0 0 0 0 0 0 0.3732 12.3012 -0.1502 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC00116764 > 2_R_12_4_1_3 > 4_R_25_6_2_5 > 6_S_24_8_4_7 > 8_R_23_10_6_9 > 10_R_12_13_8_11 > 6.75609 > 7.61946e-05 > 1 > 2_R_12_4_1_3 > 4_R_25_6_2_5 > 6_S_24_8_4_7 > 8_R_23_10_6_9 > 10_R_12_13_8_11 > 2_R_12_4_1_3 > 4_R_25_6_2_5 > 6_S_24_8_4_7 > 8_R_23_10_6_9 > 10_R_12_13_8_11 > ZINC00116764-209 $$$$ ZINC00118623 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 6.3957 10.0059 -1.7767 C 0 0 0 0 0 0 6.4647 8.5315 -2.1590 C 0 0 0 0 0 0 7.4333 8.1335 -2.8041 O 0 0 0 0 0 0 5.3445 7.6471 -1.7257 C 0 0 0 0 0 0 5.3852 6.2727 -2.0506 C 0 0 0 0 0 0 4.3450 5.4080 -1.6574 C 0 0 0 0 0 0 3.2403 5.9034 -0.9292 C 0 0 0 0 0 0 3.1971 7.2735 -0.6031 C 0 0 0 0 0 0 4.2368 8.1396 -0.9960 C 0 0 0 0 0 0 2.2187 5.1189 -0.5342 N 0 0 0 0 0 0 2.2093 3.6774 -0.6020 C 0 0 2 0 0 0 2.3959 3.3816 -1.6366 H 0 0 0 0 0 0 0.7981 3.2161 -0.1510 C 0 0 1 0 0 0 0.0855 3.4999 -0.9277 H 0 0 0 0 0 0 0.7534 1.6925 0.0373 C 0 0 1 0 0 0 0.7857 1.2026 -0.9379 H 0 0 0 0 0 0 1.9222 1.2122 0.8972 C 0 0 2 0 0 0 1.8451 1.6223 1.9066 H 0 0 0 0 0 0 3.2289 1.7012 0.2601 C 0 0 0 0 0 0 3.1943 3.1214 0.2222 O 0 0 0 0 0 0 1.8612 -0.2020 0.9643 O 0 0 0 0 0 0 -0.4373 1.3281 0.7138 O 0 0 0 0 0 0 0.3779 3.8407 1.0471 O 0 0 0 0 0 0 6.3604 10.1157 -0.6934 H 0 0 0 0 0 0 7.2768 10.5298 -2.1466 H 0 0 0 0 0 0 5.5117 10.4699 -2.2129 H 0 0 0 0 0 0 6.2227 5.8712 -2.6041 H 0 0 0 0 0 0 4.4183 4.3627 -1.9155 H 0 0 0 0 0 0 2.3611 7.6733 -0.0477 H 0 0 0 0 0 0 4.1625 9.1819 -0.7252 H 0 0 0 0 0 0 1.6076 5.4576 0.2027 H 0 0 0 0 0 0 3.3670 1.2963 -0.7439 H 0 0 0 0 0 0 4.0857 1.3887 0.8573 H 0 0 0 0 0 0 2.5627 -0.4998 1.5259 H 0 0 0 0 0 0 -0.2935 0.4237 0.9713 H 0 0 0 0 0 0 -0.2857 3.2440 1.3805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC00118623 > 11_S_20_10_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > 12.5382 > 7.19339e-05 > 1 > 11_S_20_10_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > 11_S_20_10_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > ZINC00118623-210 $$$$ ZINC00125019 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.5889 3.7989 0.1922 C 0 0 0 0 0 0 1.2463 3.1068 0.0224 C 0 0 0 0 0 0 1.1558 1.7780 -0.1777 C 0 0 0 0 0 0 -0.1413 1.0834 -0.3453 C 0 0 0 0 0 0 -0.2121 -0.1290 -0.5296 O 0 0 0 0 0 0 -1.2582 1.8706 -0.2843 O 0 0 0 0 0 0 -1.2101 3.2330 -0.0806 C 0 0 0 0 0 0 0.0172 3.9130 0.0796 C 0 0 0 0 0 0 0.0144 5.3092 0.2873 C 0 0 0 0 0 0 -1.1995 6.0210 0.3316 C 0 0 0 0 0 0 -2.4354 5.3466 0.1678 C 0 0 0 0 0 0 -2.4209 3.9520 -0.0332 C 0 0 0 0 0 0 -3.6734 5.9560 0.1980 O 0 0 0 0 0 0 -3.7284 7.3496 0.1988 C 0 0 1 0 0 0 -3.1362 7.7208 -0.6431 H 0 0 0 0 0 0 -5.2067 7.7455 0.0290 C 0 0 2 0 0 0 -5.5700 7.3197 -0.9075 H 0 0 0 0 0 0 -5.3297 9.2875 0.0139 C 0 0 1 0 0 0 -6.3822 9.5730 0.0648 H 0 0 0 0 0 0 -4.5728 9.9277 1.1991 C 0 0 2 0 0 0 -4.4922 11.0056 1.0512 H 0 0 0 0 0 0 -3.1587 9.3197 1.3624 C 0 0 2 0 0 0 -2.5613 9.6180 0.4980 H 0 0 0 0 0 0 -3.2746 7.8975 1.3977 O 0 0 0 0 0 0 -2.4247 9.7789 2.6328 C 0 0 0 0 0 0 -1.0305 9.5644 2.4880 O 0 0 0 0 0 0 -5.3186 9.7276 2.3830 O 0 0 0 0 0 0 -4.8432 9.8003 -1.2119 O 0 0 0 0 0 0 -5.9723 7.1991 1.0853 O 0 0 0 0 0 0 2.7342 4.5488 -0.5861 H 0 0 0 0 0 0 2.6462 4.2895 1.1644 H 0 0 0 0 0 0 3.4140 3.0887 0.1286 H 0 0 0 0 0 0 2.0440 1.1660 -0.2229 H 0 0 0 0 0 0 0.9374 5.8527 0.4211 H 0 0 0 0 0 0 -1.1507 7.0857 0.5096 H 0 0 0 0 0 0 -3.3545 3.4229 -0.1548 H 0 0 0 0 0 0 -2.5915 10.8441 2.7980 H 0 0 0 0 0 0 -2.8065 9.2546 3.5101 H 0 0 0 0 0 0 -0.6151 9.7298 3.3210 H 0 0 0 0 0 0 -5.5762 8.8086 2.3753 H 0 0 0 0 0 0 -5.5280 9.7189 -1.8603 H 0 0 0 0 0 0 -5.5514 6.3745 1.3016 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 27 40 1 0 0 0 28 41 1 0 0 0 29 42 1 0 0 0 M END > ZINC00125019 > 14_S_13_24_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_S_27_18_22_21 > 22_R_24_20_25_23 > 47.7438 > 0.000112318 > 1 > 14_S_13_24_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_S_27_18_22_21 > 22_R_24_20_25_23 > 14_S_13_24_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_S_27_18_22_21 > 22_R_24_20_25_23 > ZINC00125019-211 $$$$ ZINC00125022 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.0736 1.7408 3.1813 C 0 0 0 0 0 0 -4.1466 1.2872 2.2225 C 0 0 0 0 0 0 -2.7838 1.6322 2.3133 C 0 0 0 0 0 0 -2.3601 2.4417 3.3975 C 0 0 0 0 0 0 -3.2873 2.8939 4.3571 C 0 0 0 0 0 0 -4.6549 2.5509 4.2610 C 0 0 0 0 0 0 -5.6255 3.0258 5.2691 N 0 3 0 0 0 0 -6.8005 2.6958 5.1414 O 0 0 0 0 0 0 -5.2125 3.7294 6.1855 O 0 5 0 0 0 0 -1.9535 1.1392 1.3277 O 0 0 0 0 0 0 -0.6366 1.5941 1.2794 C 0 0 2 0 0 0 -0.6220 2.6879 1.2754 H 0 0 0 0 0 0 -0.0221 1.0233 -0.0174 C 0 0 2 0 0 0 -0.1861 -0.0560 -0.0247 H 0 0 0 0 0 0 1.4902 1.3304 -0.0701 C 0 0 2 0 0 0 1.9439 0.7213 -0.8543 H 0 0 0 0 0 0 2.2093 1.0590 1.2634 C 0 0 2 0 0 0 2.3567 -0.0129 1.4036 H 0 0 0 0 0 0 1.4046 1.6377 2.4472 C 0 0 1 0 0 0 1.3757 2.7279 2.3815 H 0 0 0 0 0 0 0.0920 1.0954 2.3569 O 0 0 0 0 0 0 1.9679 1.2315 3.8175 C 0 0 0 0 0 0 1.3692 2.0216 4.8312 O 0 0 0 0 0 0 3.4525 1.7101 1.1324 O 0 0 0 0 0 0 1.6607 2.6886 -0.4538 O 0 0 0 0 0 0 -0.6018 1.6236 -1.1672 O 0 0 0 0 0 0 -6.1131 1.4614 3.0870 H 0 0 0 0 0 0 -4.4859 0.6651 1.4070 H 0 0 0 0 0 0 -1.3243 2.7193 3.5309 H 0 0 0 0 0 0 -2.9393 3.5051 5.1777 H 0 0 0 0 0 0 1.8039 0.1705 4.0101 H 0 0 0 0 0 0 3.0453 1.4034 3.8425 H 0 0 0 0 0 0 1.7205 1.7574 5.6682 H 0 0 0 0 0 0 3.2485 2.4528 0.5644 H 0 0 0 0 0 0 0.9750 2.8189 -1.1060 H 0 0 0 0 0 0 -1.5393 1.4944 -1.0979 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00125022 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 43.6255 > 0.000124453 > 1 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC00125022-212 $$$$ ZINC00125232 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 7.4057 1.2278 0.3353 C 0 0 0 0 0 0 6.1558 1.7639 -0.0615 O 0 0 0 0 0 0 5.0398 1.0817 0.2144 C 0 0 0 0 0 0 4.9903 -0.0014 0.7988 O 0 0 0 0 0 0 3.7869 1.7955 -0.2816 C 0 0 0 0 0 0 2.4872 1.0410 0.0596 C 0 0 0 0 0 0 1.2377 1.8543 -0.2677 C 0 0 0 0 0 0 1.3169 2.8269 -1.0151 O 0 0 0 0 0 0 0.0966 1.4161 0.2910 N 0 0 0 0 0 0 -1.2142 1.9550 0.1856 C 0 0 0 0 0 0 -2.2956 1.0890 0.4631 C 0 0 0 0 0 0 -3.6222 1.5595 0.3953 C 0 0 0 0 0 0 -3.8697 2.9034 0.0620 C 0 0 0 0 0 0 -2.8034 3.7821 -0.2041 C 0 0 0 0 0 0 -1.4770 3.3102 -0.1381 C 0 0 0 0 0 0 -5.5626 3.4791 -0.0306 S 0 0 0 0 0 0 -6.3098 2.9911 1.1353 O 0 0 0 0 0 0 -5.5630 4.8998 -0.4019 O 0 0 0 0 0 0 -6.1639 2.6409 -1.3797 N 0 0 0 0 0 0 7.4484 1.1018 1.4180 H 0 0 0 0 0 0 7.5797 0.2589 -0.1346 H 0 0 0 0 0 0 8.2102 1.9003 0.0381 H 0 0 0 0 0 0 3.8659 1.9332 -1.3602 H 0 0 0 0 0 0 3.7659 2.7922 0.1600 H 0 0 0 0 0 0 2.4719 0.7933 1.1222 H 0 0 0 0 0 0 2.4489 0.1000 -0.4901 H 0 0 0 0 0 0 0.1775 0.5589 0.8141 H 0 0 0 0 0 0 -2.1207 0.0547 0.7220 H 0 0 0 0 0 0 -4.4564 0.9035 0.5985 H 0 0 0 0 0 0 -3.0042 4.8142 -0.4528 H 0 0 0 0 0 0 -0.6759 4.0084 -0.3323 H 0 0 0 0 0 0 -7.1783 2.7200 -1.3718 H 0 0 0 0 0 0 -5.7802 3.0652 -2.2211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00125232 > -45.3353 > 6.57462e-05 > 1 > ZINC00125232-213 $$$$ ZINC00133809 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.3410 4.0123 -0.3247 C 0 0 0 0 0 0 0.9108 3.3496 -0.2172 O 0 0 0 0 0 0 0.9160 1.9741 -0.1504 C 0 0 0 0 0 0 -0.2359 1.1660 -0.1843 C 0 0 0 0 0 0 -0.1286 -0.2349 -0.1101 C 0 0 0 0 0 0 1.1168 -0.9158 0.0007 C 0 0 0 0 0 0 2.2695 -0.0659 0.0351 C 0 0 0 0 0 0 2.1582 1.3363 -0.0401 C 0 0 0 0 0 0 3.5086 -0.6171 0.1435 N 0 0 0 0 0 0 3.6939 -1.9419 0.2218 N 0 0 0 0 0 0 2.6120 -2.7557 0.1892 C 0 0 0 0 0 0 1.3694 -2.2930 0.0824 N 0 0 0 0 0 0 0.5006 -3.3140 0.0722 C 0 0 0 0 0 0 1.2174 -4.4428 0.1751 N 0 0 0 0 0 0 2.5781 -4.0890 0.2521 N 0 0 0 0 0 0 -1.2611 -3.2876 -0.0672 S 0 0 0 0 0 0 -1.6180 -5.0005 0.4534 C 0 0 0 0 0 0 -3.1074 -5.3290 0.5319 C 0 0 0 0 0 0 -3.5194 -6.1375 1.3615 O 0 0 0 0 0 0 -3.9222 -4.7168 -0.3381 N 0 0 0 0 0 0 -5.2904 -4.9831 -0.3431 N 0 0 0 0 0 0 -0.9755 3.8090 0.5390 H 0 0 0 0 0 0 -0.1757 5.0889 -0.3652 H 0 0 0 0 0 0 -0.8673 3.7256 -1.2362 H 0 0 0 0 0 0 -1.2229 1.5961 -0.2667 H 0 0 0 0 0 0 -1.0637 -0.7617 -0.1413 H 0 0 0 0 0 0 3.0548 1.9384 -0.0111 H 0 0 0 0 0 0 -1.1515 -5.7001 -0.2409 H 0 0 0 0 0 0 -1.1716 -5.1766 1.4331 H 0 0 0 0 0 0 -3.5467 -4.0497 -0.9985 H 0 0 0 0 0 0 -5.4199 -5.9339 0.0057 H 0 0 0 0 0 0 -5.7495 -4.3638 0.3224 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC00133809 > 35.6978 > 6.7015e-05 > 1 > ZINC00133809-214 $$$$ ZINC00134093 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.6438 4.3553 -4.2766 C 0 0 0 0 0 0 4.1616 4.4617 -2.9484 O 0 0 0 0 0 0 4.9654 4.9429 -1.9894 C 0 0 0 0 0 0 6.0998 5.3659 -2.2222 O 0 0 0 0 0 0 4.3558 4.9308 -0.6299 C 0 0 0 0 0 0 5.0194 5.6014 0.3466 C 0 0 0 0 0 0 4.5208 5.6530 1.7284 C 0 0 0 0 0 0 5.1383 6.2698 2.5929 O 0 0 0 0 0 0 3.3266 4.9820 2.0250 N 0 0 0 0 0 0 2.7293 4.3475 1.0684 C 0 0 0 0 0 0 3.1864 4.2796 -0.2720 N 0 0 0 0 0 0 2.2898 3.4412 -1.0863 C 0 0 2 0 0 0 1.9415 4.0374 -1.9306 H 0 0 0 0 0 0 1.2009 3.0846 -0.0655 C 0 0 2 0 0 0 0.2457 3.4845 -0.4100 H 0 0 0 0 0 0 1.5702 3.6463 1.1945 O 0 0 0 0 0 0 1.2362 1.5585 -0.0267 C 0 0 2 0 0 0 1.7488 1.2241 0.8770 H 0 0 0 0 0 0 2.0509 1.1820 -1.2739 C 0 0 1 0 0 0 1.4016 1.1633 -2.1522 H 0 0 0 0 0 0 2.9624 2.2628 -1.3912 O 0 0 0 0 0 0 2.8471 -0.1266 -1.1346 C 0 0 0 0 0 0 3.2200 -0.6055 -2.4123 O 0 0 0 0 0 0 -0.0818 1.0375 -0.0728 O 0 0 0 0 0 0 3.8709 3.9349 -4.9197 H 0 0 0 0 0 0 4.9213 5.3341 -4.6699 H 0 0 0 0 0 0 5.5160 3.7017 -4.3211 H 0 0 0 0 0 0 5.9421 6.1217 0.1287 H 0 0 0 0 0 0 3.7279 0.0211 -0.5079 H 0 0 0 0 0 0 2.2347 -0.8925 -0.6575 H 0 0 0 0 0 0 3.8580 -1.2960 -2.3100 H 0 0 0 0 0 0 -0.0468 0.0941 -0.0261 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 M END > ZINC00134093 > 12_S_21_11_14_13 > 14_R_16_12_17_15 > 17_S_24_14_19_18 > 19_S_21_17_22_20 > 16.8359 > 6.29267e-05 > 1 > 12_S_21_11_14_13 > 14_R_16_12_17_15 > 17_S_24_14_19_18 > 19_S_21_17_22_20 > 12_S_21_11_14_13 > 14_R_16_12_17_15 > 17_S_24_14_19_18 > 19_S_21_17_22_20 > ZINC00134093-215 $$$$ ZINC00134307 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.2038 3.2125 -0.1900 C 0 0 0 0 0 0 -2.3730 3.9987 -0.1793 C 0 0 0 0 0 0 -3.6408 3.3994 0.0294 C 0 0 0 0 0 0 -3.7041 2.0047 0.2180 C 0 0 0 0 0 0 -2.5347 1.2193 0.2088 C 0 0 0 0 0 0 -1.2691 1.8143 0.0052 C 0 0 0 0 0 0 -0.0414 0.9918 -0.0067 N 0 3 0 0 0 0 -0.1540 -0.2184 0.1617 O 0 0 0 0 0 0 1.0334 1.5571 -0.1816 O 0 5 0 0 0 0 -4.8395 4.0820 0.0541 O 0 0 0 0 0 0 -4.8113 5.4756 0.0556 C 0 0 2 0 0 0 -4.1538 5.8370 0.8511 H 0 0 0 0 0 0 -6.2676 5.9426 0.2722 C 0 0 2 0 0 0 -6.8967 5.5048 -0.5057 H 0 0 0 0 0 0 -6.2786 7.4742 0.2075 C 0 0 1 0 0 0 -5.6789 7.8813 1.0253 H 0 0 0 0 0 0 -5.7221 7.9397 -1.1374 C 0 0 2 0 0 0 -6.3541 7.5876 -1.9548 H 0 0 0 0 0 0 -4.2905 7.3791 -1.2840 C 0 0 1 0 0 0 -3.6557 7.7701 -0.4858 H 0 0 0 0 0 0 -4.3885 5.9571 -1.1871 O 0 0 0 0 0 0 -3.6516 7.6945 -2.6446 C 0 0 0 0 0 0 -2.2633 7.4114 -2.5930 O 0 0 0 0 0 0 -5.7635 9.3474 -1.0891 O 0 0 0 0 0 0 -7.6104 7.9260 0.3543 O 0 0 0 0 0 0 -6.7529 5.5927 1.5552 O 0 0 0 0 0 0 -0.2493 3.6909 -0.3570 H 0 0 0 0 0 0 -2.2663 5.0598 -0.3529 H 0 0 0 0 0 0 -4.6625 1.5303 0.3707 H 0 0 0 0 0 0 -2.6123 0.1517 0.3565 H 0 0 0 0 0 0 -4.1311 7.1275 -3.4435 H 0 0 0 0 0 0 -3.7754 8.7533 -2.8781 H 0 0 0 0 0 0 -1.8853 7.5964 -3.4395 H 0 0 0 0 0 0 -6.6030 9.5439 -0.6837 H 0 0 0 0 0 0 -7.9600 7.4056 1.0704 H 0 0 0 0 0 0 -6.6253 4.6575 1.6490 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00134307 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 41.8372 > 4.53216e-05 > 1 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC00134307-216 $$$$ ZINC00134310 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.1135 2.9823 4.0260 C 0 0 0 0 0 0 -4.8501 1.6208 3.7783 C 0 0 0 0 0 0 -4.1359 1.2185 2.6326 C 0 0 0 0 0 0 -3.6778 2.2150 1.7344 C 0 0 0 0 0 0 -3.9401 3.5768 1.9832 C 0 0 0 0 0 0 -4.6621 3.9777 3.1302 C 0 0 0 0 0 0 -4.9361 5.4067 3.3889 N 0 3 0 0 0 0 -5.5621 5.7018 4.4021 O 0 0 0 0 0 0 -4.5285 6.2312 2.5769 O 0 5 0 0 0 0 -3.9279 -0.1364 2.4775 O 0 0 0 0 0 0 -3.3856 -0.5942 1.2770 C 0 0 2 0 0 0 -3.9625 -0.2041 0.4346 H 0 0 0 0 0 0 -3.4368 -2.1323 1.3326 C 0 0 2 0 0 0 -2.8705 -2.4641 2.2057 H 0 0 0 0 0 0 -2.8358 -2.6801 0.0302 C 0 0 1 0 0 0 -3.4761 -2.4109 -0.8124 H 0 0 0 0 0 0 -1.4248 -2.1336 -0.2102 C 0 0 1 0 0 0 -1.1094 -2.3927 -1.2222 H 0 0 0 0 0 0 -1.3995 -0.5950 -0.0446 C 0 0 1 0 0 0 -1.9563 -0.1632 -0.8790 H 0 0 0 0 0 0 -2.0447 -0.2244 1.1747 O 0 0 0 0 0 0 0.0168 -0.0004 -0.0386 C 0 0 0 0 0 0 -0.0395 1.3676 -0.4059 O 0 0 0 0 0 0 -0.5522 -2.8050 0.6741 O 0 0 0 0 0 0 -2.7879 -4.0917 0.1507 O 0 0 0 0 0 0 -4.7658 -2.6171 1.3932 O 0 0 0 0 0 0 -5.6638 3.2626 4.9127 H 0 0 0 0 0 0 -5.1992 0.8751 4.4777 H 0 0 0 0 0 0 -3.1047 1.9661 0.8532 H 0 0 0 0 0 0 -3.5757 4.3192 1.2877 H 0 0 0 0 0 0 0.6497 -0.5214 -0.7583 H 0 0 0 0 0 0 0.4795 -0.1232 0.9419 H 0 0 0 0 0 0 0.7977 1.7627 -0.2127 H 0 0 0 0 0 0 -0.9201 -3.6841 0.7245 H 0 0 0 0 0 0 -3.6406 -4.3278 0.5025 H 0 0 0 0 0 0 -5.1726 -2.1885 2.1353 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00134310 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 44.1085 > 8.10929e-05 > 1 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > ZINC00134310-217 $$$$ ZINC00134312 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.4722 0.0419 -6.1739 C 0 0 0 0 0 0 -0.4713 0.0419 -5.1871 C 0 0 0 0 0 0 -0.6958 0.6902 -3.9591 C 0 0 0 0 0 0 -1.9277 1.3384 -3.6997 C 0 0 0 0 0 0 -2.9432 1.3382 -4.6941 C 0 0 0 0 0 0 -2.6975 0.6892 -5.9271 C 0 0 0 0 0 0 -4.2555 1.9826 -4.4669 N 0 3 0 0 0 0 -4.8766 2.3747 -5.4500 O 0 0 0 0 0 0 -4.6869 2.0646 -3.3181 O 0 5 0 0 0 0 -2.1392 2.0078 -2.5167 O 0 0 0 0 0 0 -1.7862 1.3457 -1.3455 C 0 0 2 0 0 0 -1.9246 0.2660 -1.4523 H 0 0 0 0 0 0 -2.6897 1.9213 -0.2398 C 0 0 2 0 0 0 -2.5434 3.0030 -0.2018 H 0 0 0 0 0 0 -2.3083 1.2516 1.0874 C 0 0 1 0 0 0 -2.5638 0.1905 1.0509 H 0 0 0 0 0 0 -0.8134 1.4023 1.3852 C 0 0 1 0 0 0 -0.5531 0.7645 2.2314 H 0 0 0 0 0 0 0.0346 0.9924 0.1568 C 0 0 1 0 0 0 -0.0625 -0.0881 0.0321 H 0 0 0 0 0 0 -0.4622 1.6328 -1.0193 O 0 0 0 0 0 0 1.5241 1.3413 0.2998 C 0 0 0 0 0 0 2.2947 0.5225 -0.5636 O 0 0 0 0 0 0 -0.5942 2.7352 1.7968 O 0 0 0 0 0 0 -3.0655 1.8814 2.1065 O 0 0 0 0 0 0 -4.0559 1.6117 -0.4549 O 0 0 0 0 0 0 -1.2998 -0.4507 -7.1205 H 0 0 0 0 0 0 0.4754 -0.4452 -5.3736 H 0 0 0 0 0 0 0.0985 0.7020 -3.2256 H 0 0 0 0 0 0 -3.4628 0.6832 -6.6902 H 0 0 0 0 0 0 1.6916 2.3984 0.0874 H 0 0 0 0 0 0 1.8569 1.1650 1.3236 H 0 0 0 0 0 0 3.1762 0.8640 -0.5889 H 0 0 0 0 0 0 -1.3923 2.9540 2.2723 H 0 0 0 0 0 0 -3.9447 1.9362 1.7438 H 0 0 0 0 0 0 -4.2801 1.9155 -1.3311 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00134312 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 54.1296 > 0.000146294 > 1 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > ZINC00134312-218 $$$$ ZINC00134320 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 6.7260 1.1465 -1.4497 C 0 0 0 0 0 0 5.8878 1.9496 -2.4537 C 0 0 0 0 0 0 6.6220 2.1108 -3.7899 C 0 0 0 0 0 0 4.2722 1.1666 -2.7265 S 0 0 0 0 0 0 3.3534 1.7898 -1.2906 C 0 0 2 0 0 0 3.9362 1.5471 -0.4007 H 0 0 0 0 0 0 1.9741 1.1016 -1.2095 C 0 0 2 0 0 0 1.4029 1.3389 -2.1094 H 0 0 0 0 0 0 1.2368 1.5993 0.0342 C 0 0 1 0 0 0 1.7847 1.2941 0.9288 H 0 0 0 0 0 0 1.1247 3.1242 -0.0221 C 0 0 2 0 0 0 0.5101 3.4242 -0.8730 H 0 0 0 0 0 0 2.5399 3.7368 -0.1512 C 0 0 1 0 0 0 3.1357 3.4763 0.7263 H 0 0 0 0 0 0 3.1384 3.1962 -1.3328 O 0 0 0 0 0 0 2.5145 5.2645 -0.3177 C 0 0 0 0 0 0 3.8146 5.7936 -0.1203 O 0 0 0 0 0 0 0.4674 3.4893 1.1699 O 0 0 0 0 0 0 -0.0527 1.0205 0.0671 O 0 0 0 0 0 0 2.1050 -0.3050 -1.1096 O 0 0 0 0 0 0 6.9096 0.1332 -1.8082 H 0 0 0 0 0 0 7.6941 1.6198 -1.2827 H 0 0 0 0 0 0 6.2318 1.0726 -0.4815 H 0 0 0 0 0 0 5.7080 2.9471 -2.0483 H 0 0 0 0 0 0 6.0319 2.7035 -4.4897 H 0 0 0 0 0 0 7.5780 2.6176 -3.6560 H 0 0 0 0 0 0 6.8176 1.1444 -4.2555 H 0 0 0 0 0 0 2.1309 5.5442 -1.2996 H 0 0 0 0 0 0 1.8523 5.7090 0.4270 H 0 0 0 0 0 0 3.7807 6.7312 -0.2346 H 0 0 0 0 0 0 -0.2175 2.8350 1.2711 H 0 0 0 0 0 0 0.0902 0.1057 -0.1533 H 0 0 0 0 0 0 2.7036 -0.5705 -1.7973 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 20 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 19 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00134320 > 5_R_4_15_7_6 > 7_S_20_5_9_8 > 9_R_19_7_11_10 > 11_S_18_9_13_12 > 13_S_15_11_16_14 > 17.0653 > 7.34783e-05 > 1 > 5_R_4_15_7_6 > 7_S_20_5_9_8 > 9_R_19_7_11_10 > 11_S_18_9_13_12 > 13_S_15_11_16_14 > 5_R_4_15_7_6 > 7_S_20_5_9_8 > 9_R_19_7_11_10 > 11_S_18_9_13_12 > 13_S_15_11_16_14 > ZINC00134320-219 $$$$ ZINC00134323 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.9498 -7.2165 2.1728 C 0 0 0 0 0 0 2.8361 -6.4842 2.9865 C 0 0 0 0 0 0 2.6236 -5.1077 3.1982 C 0 0 0 0 0 0 1.5282 -4.4591 2.5942 C 0 0 0 0 0 0 0.6360 -5.1957 1.7858 C 0 0 0 0 0 0 0.8492 -6.5721 1.5749 C 0 0 0 0 0 0 1.2951 -2.7304 2.8792 S 0 0 0 0 0 0 0.5240 -2.0420 1.3860 C 0 0 2 0 0 0 1.0797 -2.4394 0.5344 H 0 0 0 0 0 0 0.6096 -0.5046 1.3990 C 0 0 2 0 0 0 0.0210 -0.1310 2.2399 H 0 0 0 0 0 0 0.0693 0.0572 0.0799 C 0 0 1 0 0 0 0.7372 -0.2264 -0.7359 H 0 0 0 0 0 0 -1.3408 -0.4767 -0.2098 C 0 0 1 0 0 0 -1.6037 -0.2401 -1.2421 H 0 0 0 0 0 0 -1.4305 -2.0106 0.0008 C 0 0 1 0 0 0 -0.8611 -2.4880 -0.7994 H 0 0 0 0 0 0 -0.8494 -2.3763 1.2542 O 0 0 0 0 0 0 -2.8694 -2.5486 -0.0323 C 0 0 0 0 0 0 -2.8596 -3.9304 -0.3490 O 0 0 0 0 0 0 -2.2340 0.2464 0.6111 O 0 0 0 0 0 0 0.0414 1.4703 0.1984 O 0 0 0 0 0 0 1.9466 -0.0582 1.5449 O 0 0 0 0 0 0 2.1106 -8.2730 2.0112 H 0 0 0 0 0 0 3.6780 -6.9778 3.4500 H 0 0 0 0 0 0 3.3034 -4.5485 3.8242 H 0 0 0 0 0 0 -0.2220 -4.7245 1.3297 H 0 0 0 0 0 0 0.1628 -7.1323 0.9565 H 0 0 0 0 0 0 -3.3658 -2.3714 0.9232 H 0 0 0 0 0 0 -3.4503 -2.0283 -0.7950 H 0 0 0 0 0 0 -3.7208 -4.2810 -0.1775 H 0 0 0 0 0 0 -1.8307 1.1102 0.6664 H 0 0 0 0 0 0 0.8841 1.6930 0.5818 H 0 0 0 0 0 0 2.3074 -0.5316 2.2847 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC00134323 > 8_R_7_18_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > 25.0754 > 0.000118385 > 1 > 8_R_7_18_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > 8_R_7_18_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > ZINC00134323-220 $$$$ ZINC00134325 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.8253 5.6751 0.5861 C 0 0 0 0 0 0 2.6370 4.9349 0.4295 C 0 0 0 0 0 0 2.6758 3.5513 0.1682 C 0 0 0 0 0 0 3.9378 2.9167 0.0575 C 0 0 0 0 0 0 5.1262 3.6575 0.2122 C 0 0 0 0 0 0 5.0856 5.0446 0.4795 C 0 0 0 0 0 0 6.3335 5.8195 0.6411 N 0 3 0 0 0 0 6.2429 7.0233 0.8610 O 0 0 0 0 0 0 7.4020 5.2226 0.5539 O 0 5 0 0 0 0 1.4607 2.9148 0.0234 O 0 0 0 0 0 0 1.4384 1.5191 -0.0630 C 0 0 1 0 0 0 1.9789 1.0848 0.7809 H 0 0 0 0 0 0 -0.0391 1.0731 -0.0344 C 0 0 2 0 0 0 -0.0601 -0.0182 -0.0655 H 0 0 0 0 0 0 -0.7447 1.6560 -1.2634 C 0 0 1 0 0 0 -0.7395 2.7476 -1.2270 H 0 0 0 0 0 0 -0.0391 1.1555 -2.5248 C 0 0 2 0 0 0 -0.1223 0.0694 -2.5959 H 0 0 0 0 0 0 1.4512 1.5677 -2.4653 C 0 0 1 0 0 0 1.5341 2.6563 -2.4793 H 0 0 0 0 0 0 2.0002 1.0361 -1.2521 O 0 0 0 0 0 0 2.2727 0.9833 -3.6254 C 0 0 0 0 0 0 3.5511 1.5940 -3.6733 O 0 0 0 0 0 0 -0.7375 1.7391 -3.6011 O 0 0 0 0 0 0 -2.0846 1.2019 -1.2605 O 0 0 0 0 0 0 -0.7070 1.5009 1.1372 O 0 0 0 0 0 0 3.7669 6.7355 0.7852 H 0 0 0 0 0 0 1.6838 5.4373 0.5079 H 0 0 0 0 0 0 4.0263 1.8644 -0.1674 H 0 0 0 0 0 0 6.0774 3.1542 0.1149 H 0 0 0 0 0 0 2.3696 -0.0988 -3.5307 H 0 0 0 0 0 0 1.7666 1.1811 -4.5717 H 0 0 0 0 0 0 4.0199 1.2596 -4.4226 H 0 0 0 0 0 0 -1.6544 1.6690 -3.3540 H 0 0 0 0 0 0 -2.3414 1.1876 -0.3441 H 0 0 0 0 0 0 -0.4696 2.4096 1.2722 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00134325 > 11_S_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 42.4671 > 7.47124e-05 > 1 > 11_S_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 11_S_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC00134325-221 $$$$ ZINC00134422 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.5194 3.2112 -1.2842 C 0 0 0 0 0 0 5.6431 3.6047 -0.5235 C 0 0 0 0 0 0 5.6560 3.5989 0.8606 C 0 0 0 0 0 0 4.5465 3.1966 1.6374 C 0 0 0 0 0 0 3.4227 2.8018 0.8774 C 0 0 0 0 0 0 3.4100 2.8099 -0.5067 C 0 0 0 0 0 0 2.0691 2.3371 -0.9319 C 0 0 0 0 0 0 1.6955 2.2180 -2.0991 O 0 0 0 0 0 0 1.3720 2.0819 0.2004 N 0 0 0 0 0 0 2.0891 2.3256 1.3253 C 0 0 0 0 0 0 1.7372 2.2206 2.5000 O 0 0 0 0 0 0 0.0131 1.5324 0.2055 C 0 0 0 0 0 0 -0.0089 0.0810 -0.3022 C 0 0 0 0 0 0 0.8957 -0.6914 0.4607 O 0 0 0 0 0 0 6.9978 4.0709 1.2884 C 0 0 0 0 0 0 7.3714 4.1642 2.4573 O 0 0 0 0 0 0 7.6939 4.3259 0.1529 N 0 0 0 0 0 0 6.9758 4.0819 -0.9688 C 0 0 0 0 0 0 7.3276 4.2127 -2.1415 O 0 0 0 0 0 0 9.0527 4.8754 0.1382 C 0 0 0 0 0 0 9.0654 6.3318 -0.3553 C 0 0 0 0 0 0 8.1753 7.0965 0.4320 O 0 0 0 0 0 0 4.5093 3.2166 -2.3657 H 0 0 0 0 0 0 4.5566 3.1912 2.7191 H 0 0 0 0 0 0 -0.6283 2.1542 -0.4209 H 0 0 0 0 0 0 -0.4132 1.5747 1.2097 H 0 0 0 0 0 0 -1.0134 -0.3339 -0.2054 H 0 0 0 0 0 0 0.2580 0.0225 -1.3590 H 0 0 0 0 0 0 0.8134 -1.6006 0.2100 H 0 0 0 0 0 0 9.4976 4.8231 1.1339 H 0 0 0 0 0 0 9.6822 4.2599 -0.5061 H 0 0 0 0 0 0 10.0717 6.7458 -0.2731 H 0 0 0 0 0 0 8.7790 6.4008 -1.4063 H 0 0 0 0 0 0 8.2531 8.0082 0.1888 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 18 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00134422 > 30.3591 > 0.000120653 > 1 > ZINC00134422-222 $$$$ ZINC00134868 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.5509 0.5466 -3.0972 C 0 0 0 0 0 0 -0.4879 0.6034 -2.1282 C 0 0 0 0 0 0 -0.5678 1.6816 -1.2104 C 0 0 0 0 0 0 -1.5010 1.9450 -0.1739 C 0 0 0 0 0 0 -1.3799 3.1178 0.6264 C 0 0 0 0 0 0 -0.3311 4.0506 0.4200 C 0 0 0 0 0 0 0.6008 3.7984 -0.6039 C 0 0 0 0 0 0 0.4340 2.6444 -1.3525 C 0 0 0 0 0 0 1.4615 2.6382 -2.2719 C 0 0 0 0 0 0 1.5361 1.5641 -3.1775 C 0 0 0 0 0 0 2.3111 3.8479 -2.0857 C 0 0 0 0 0 0 3.3087 4.1561 -2.7302 O 0 0 0 0 0 0 1.7375 4.5083 -1.0620 N 0 0 0 0 0 0 -2.8434 0.7792 0.1265 S 0 0 0 0 0 0 -3.8879 1.0293 -0.8777 O 0 0 0 0 0 0 -2.2703 -0.5661 0.2833 O 0 0 0 0 0 0 -3.4941 1.2351 1.6616 N 0 0 0 0 0 0 -4.7085 2.0601 1.7200 C 0 0 0 0 0 0 -5.9653 1.1895 1.5570 C 0 0 0 0 0 0 -6.3469 0.6604 2.8119 O 0 0 0 0 0 0 -3.1295 0.4984 2.8848 C 0 0 0 0 0 0 -1.6230 0.5770 3.1830 C 0 0 0 0 0 0 -1.2889 1.8783 3.6267 O 0 0 0 0 0 0 0.5897 -0.2862 -3.7850 H 0 0 0 0 0 0 -1.2221 -0.1895 -2.0981 H 0 0 0 0 0 0 -2.0911 3.3045 1.4166 H 0 0 0 0 0 0 -0.2544 4.9316 1.0407 H 0 0 0 0 0 0 2.3269 1.5246 -3.9134 H 0 0 0 0 0 0 2.0644 5.3801 -0.6783 H 0 0 0 0 0 0 -4.7369 2.6432 2.6415 H 0 0 0 0 0 0 -4.6671 2.7839 0.9050 H 0 0 0 0 0 0 -6.7882 1.7991 1.1818 H 0 0 0 0 0 0 -5.8120 0.3865 0.8342 H 0 0 0 0 0 0 -7.0579 0.0521 2.6759 H 0 0 0 0 0 0 -3.6987 0.8659 3.7399 H 0 0 0 0 0 0 -3.4232 -0.5436 2.7500 H 0 0 0 0 0 0 -1.3803 -0.1272 3.9799 H 0 0 0 0 0 0 -1.0084 0.2977 2.3277 H 0 0 0 0 0 0 -0.3830 1.8800 3.8970 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00134868 > 32.2058 > 9.48644e-05 > 1 > ZINC00134868-223 $$$$ ZINC00135497 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.5921 6.6604 -2.7048 C 0 0 0 0 0 0 -1.3808 6.2328 -2.1306 C 0 0 0 0 0 0 -0.1865 6.2495 -2.8874 C 0 0 0 0 0 0 -0.2278 6.6975 -4.2233 C 0 0 0 0 0 0 -1.4383 7.1316 -4.8117 C 0 0 0 0 0 0 -2.6214 7.1094 -4.0384 C 0 0 0 0 0 0 -1.4631 7.6011 -6.2107 N 0 3 0 0 0 0 -0.4085 7.6092 -6.8380 O 0 0 0 0 0 0 -2.5363 7.9652 -6.6806 O 0 5 0 0 0 0 1.0006 5.8514 -2.3843 N 0 0 0 0 0 0 1.1572 5.2155 -1.0879 C 0 0 2 0 0 0 0.6891 5.8395 -0.3229 H 0 0 0 0 0 0 2.6479 4.9945 -0.7631 C 0 0 1 0 0 0 2.9477 5.7371 -0.0211 H 0 0 0 0 0 0 2.6835 3.5821 -0.1674 C 0 0 1 0 0 0 3.1987 3.5530 0.7935 H 0 0 0 0 0 0 1.2011 3.2042 -0.0199 C 0 0 1 0 0 0 0.8480 3.5719 0.9458 H 0 0 0 0 0 0 0.5764 3.9601 -1.0496 O 0 0 0 0 0 0 0.8820 1.7072 -0.1650 C 0 0 0 0 0 0 -0.3657 1.4120 0.4390 O 0 0 0 0 0 0 3.3813 2.7623 -1.0838 O 0 0 0 0 0 0 3.4883 5.1094 -1.9160 O 0 0 0 0 0 0 -3.5011 6.6374 -2.1212 H 0 0 0 0 0 0 -1.3942 5.8778 -1.1108 H 0 0 0 0 0 0 0.6779 6.7147 -4.8118 H 0 0 0 0 0 0 -3.5578 7.4342 -4.4699 H 0 0 0 0 0 0 1.6749 5.5138 -3.0596 H 0 0 0 0 0 0 1.6478 1.1118 0.3338 H 0 0 0 0 0 0 0.8841 1.4159 -1.2162 H 0 0 0 0 0 0 -0.6155 0.5346 0.1919 H 0 0 0 0 0 0 3.6383 3.3991 -1.7541 H 0 0 0 0 0 0 3.4386 6.0144 -2.1925 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00135497 > 11_S_19_10_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > 22.5847 > 5.9522e-05 > 1 > 11_S_19_10_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > 11_S_19_10_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > ZINC00135497-224 $$$$ ZINC00136666 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 7.5643 0.6519 2.0315 C 0 0 0 0 0 0 6.3308 1.3343 1.8875 O 0 0 0 0 0 0 5.2388 0.6433 1.5368 C 0 0 0 0 0 0 5.2232 -0.5700 1.3226 O 0 0 0 0 0 0 4.0616 1.5192 1.4388 C 0 0 0 0 0 0 2.8504 1.0250 1.1002 C 0 0 0 0 0 0 1.5797 1.7427 0.9560 C 0 0 0 0 0 0 0.4696 1.0514 0.5815 C 0 0 0 0 0 0 -0.7847 1.6259 0.4132 N 0 0 0 0 0 0 -0.9525 2.9961 0.6608 C 0 0 0 0 0 0 -2.0346 3.5590 0.5349 O 0 0 0 0 0 0 0.1708 3.7080 1.0389 N 0 0 0 0 0 0 0.0567 4.6934 1.2136 H 0 0 0 0 0 0 1.4502 3.1905 1.2111 C 0 0 0 0 0 0 2.3373 3.9694 1.5521 O 0 0 0 0 0 0 -2.0183 0.8246 0.0289 C 0 0 1 0 0 0 -2.8310 1.1595 0.6798 H 0 0 0 0 0 0 -2.3159 0.9732 -1.4826 C 0 0 2 0 0 0 -3.1759 1.6293 -1.6252 H 0 0 0 0 0 0 -2.6095 -0.4658 -1.8858 C 0 0 2 0 0 0 -3.6347 -0.6894 -1.5855 H 0 0 0 0 0 0 -1.6726 -1.2340 -0.9607 C 0 0 0 0 0 0 -1.7790 -0.5317 0.2748 O 0 0 0 0 0 0 -2.4589 -0.7793 -3.3850 C 0 0 0 0 0 0 -2.9312 -2.0862 -3.6546 O 0 0 0 0 0 0 -1.1988 1.5014 -2.1810 O 0 0 0 0 0 0 7.4953 -0.1166 2.8024 H 0 0 0 0 0 0 7.8580 0.1784 1.0937 H 0 0 0 0 0 0 8.3467 1.3542 2.3188 H 0 0 0 0 0 0 4.2257 2.5634 1.6506 H 0 0 0 0 0 0 2.8108 -0.0390 0.9114 H 0 0 0 0 0 0 0.5771 -0.0089 0.4062 H 0 0 0 0 0 0 -1.9558 -2.2811 -0.8512 H 0 0 0 0 0 0 -0.6453 -1.1942 -1.3255 H 0 0 0 0 0 0 -3.0329 -0.0644 -3.9762 H 0 0 0 0 0 0 -1.4176 -0.6912 -3.6995 H 0 0 0 0 0 0 -2.8254 -2.2652 -4.5784 H 0 0 0 0 0 0 -0.6407 1.8510 -1.4911 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 26 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 M END > ZINC00136666 > 16_R_23_9_18_17 > 18_S_26_16_20_19 > 20_S_18_22_24_21 > -12.4563 > 5.36343e-05 > 1 > 16_R_23_9_18_17 > 18_S_26_16_20_19 > 20_S_18_22_24_21 > 16_R_23_9_18_17 > 18_S_26_16_20_19 > 20_S_18_22_24_21 > ZINC00136666-225 $$$$ ZINC00139190 3D Structure written by MMmdl. 30 33 0 0 1 0 999 V2000 -1.5164 4.7414 2.6085 C 0 0 0 0 0 0 -1.7342 4.3012 3.8573 N 0 0 0 0 0 0 -1.6418 2.9803 4.1242 C 0 0 0 0 0 0 -1.3149 2.0980 3.0698 C 0 0 0 0 0 0 -1.1086 2.7059 1.7947 C 0 0 0 0 0 0 -1.2030 4.0381 1.5120 N 0 0 0 0 0 0 -0.8084 1.6374 0.9860 N 0 0 0 0 0 0 -0.8625 0.5564 1.7392 C 0 0 0 0 0 0 -1.1556 0.7125 3.0274 N 0 0 0 0 0 0 -0.6007 -0.5411 1.0221 O 0 0 0 0 0 0 -0.3003 -0.1244 -0.3266 C 0 0 1 0 0 0 -0.9437 -0.6404 -1.0409 H 0 0 0 0 0 0 -0.4951 1.4123 -0.4207 C 0 0 2 0 0 0 -1.3560 1.7736 -0.9833 H 0 0 0 0 0 0 0.7437 1.9862 -0.7216 O 0 0 0 0 0 0 1.7856 1.0959 -0.3405 C 0 0 1 0 0 0 1.9535 1.1916 0.7346 H 0 0 0 0 0 0 1.1896 -0.2992 -0.6163 C 0 0 2 0 0 0 1.6336 -1.0502 0.0390 H 0 0 0 0 0 0 1.3686 -0.7358 -1.9544 O 0 0 0 0 0 0 3.0681 1.4554 -1.1038 C 0 0 0 0 0 0 3.5916 2.6472 -0.5592 O 0 0 0 0 0 0 -1.8651 2.5640 5.3705 N 0 0 0 0 0 0 -1.6062 5.8103 2.4682 H 0 0 0 0 0 0 2.2812 -0.9349 -2.0976 H 0 0 0 0 0 0 3.8150 0.6685 -0.9957 H 0 0 0 0 0 0 2.8691 1.5825 -2.1690 H 0 0 0 0 0 0 2.8960 3.2917 -0.5820 H 0 0 0 0 0 0 -1.7951 1.5739 5.5586 H 0 0 0 0 0 0 -2.0926 3.2302 6.0898 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 23 29 1 0 0 0 23 30 1 0 0 0 M END > ZINC00139190 > 11_R_10_13_18_12 > 13_S_15_7_11_14 > 16_R_15_18_21_17 > 18_S_20_11_16_19 > 33.6315 > 0.000111571 > 1 > 11_R_10_13_18_12 > 13_S_15_7_11_14 > 16_R_15_18_21_17 > 18_S_20_11_16_19 > 11_R_10_13_18_12 > 13_S_15_7_11_14 > 16_R_15_18_21_17 > 18_S_20_11_16_19 > ZINC00139190-226 $$$$ ZINC00139343 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 5.4915 -0.8889 -7.9912 C 0 0 0 0 0 0 5.5200 -0.1769 -6.7632 O 0 0 0 0 0 0 4.3194 0.1878 -6.1950 C 0 0 0 0 0 0 3.0510 -0.0906 -6.7615 C 0 0 0 0 0 0 1.8740 0.3153 -6.1042 C 0 0 0 0 0 0 1.9473 1.0084 -4.8818 C 0 0 0 0 0 0 3.2065 1.3073 -4.3108 C 0 0 0 0 0 0 4.3795 0.8810 -4.9701 C 0 0 0 0 0 0 3.3143 2.0254 -2.9981 C 0 0 0 0 0 0 4.2346 1.8018 -2.2107 O 0 0 0 0 0 0 2.3677 2.9377 -2.7521 N 0 0 0 0 0 0 2.3330 3.6258 -1.5367 N 0 0 1 0 0 0 1.1855 3.2593 -0.6952 C 0 0 2 0 0 0 0.8860 4.1861 -0.2027 H 0 0 0 0 0 0 1.5660 2.1561 0.3195 C 0 0 2 0 0 0 2.5662 1.7743 0.1024 H 0 0 0 0 0 0 0.5206 1.0676 0.0668 C 0 0 2 0 0 0 0.9455 0.0671 0.1590 H 0 0 0 0 0 0 0.0409 1.3545 -1.3572 C 0 0 2 0 0 0 0.7637 0.9070 -2.0391 H 0 0 0 0 0 0 0.1108 2.7766 -1.4451 O 0 0 0 0 0 0 -1.3674 0.8545 -1.7077 C 0 0 0 0 0 0 -1.5076 0.7812 -3.1173 O 0 0 0 0 0 0 -0.5075 1.2139 1.0275 O 0 0 0 0 0 0 1.4752 2.5992 1.6715 O 0 0 0 0 0 0 6.5126 -1.1068 -8.3041 H 0 0 0 0 0 0 4.9684 -1.8406 -7.8881 H 0 0 0 0 0 0 5.0229 -0.3014 -8.7818 H 0 0 0 0 0 0 2.9532 -0.6202 -7.6965 H 0 0 0 0 0 0 0.9098 0.0890 -6.5362 H 0 0 0 0 0 0 1.0264 1.2923 -4.3903 H 0 0 0 0 0 0 5.3451 1.0891 -4.5305 H 0 0 0 0 0 0 1.6021 3.0740 -3.3976 H 0 0 0 0 0 0 3.2341 3.4956 -1.0748 H 0 0 0 0 0 0 -1.5232 -0.1429 -1.2943 H 0 0 0 0 0 0 -2.1269 1.5056 -1.2724 H 0 0 0 0 0 0 -2.4122 0.5882 -3.3141 H 0 0 0 0 0 0 -0.0904 1.7809 1.6775 H 0 0 0 0 0 0 2.1743 3.2186 1.8283 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC00139343 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_R_21_17_22_20 > 32.8072 > 5.53681e-05 > 1 > 12_R_11_13_34 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_R_21_17_22_20 > 12_R_11_13_34 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_R_21_17_22_20 > ZINC00139343-227 $$$$ ZINC00140682 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.4959 3.2537 1.3057 C 0 0 0 0 0 0 -2.8119 3.9992 1.0374 C 0 0 0 0 0 0 -3.9121 3.0675 0.8004 N 0 0 0 0 0 0 -3.6644 2.1257 -0.2880 C 0 0 0 0 0 0 -2.3652 1.3366 -0.0581 C 0 0 0 0 0 0 -1.1671 2.2813 0.1564 C 0 0 0 0 0 0 0.1079 1.4870 0.4593 C 0 0 0 0 0 0 0.1838 0.7947 1.4738 O 0 0 0 0 0 0 1.1152 1.5871 -0.4176 N 0 0 0 0 0 0 2.3103 0.9062 -0.1975 N 0 0 0 0 0 0 -5.1985 3.2584 1.3516 C 0 0 0 0 0 0 -5.4976 3.4873 2.7227 C 0 0 0 0 0 0 -6.7882 3.5673 2.9015 N 0 0 0 0 0 0 -7.3296 3.3644 1.6188 O 0 0 0 0 0 0 -6.3110 3.1524 0.6709 N 0 0 0 0 0 0 -4.5721 3.5701 3.7678 N 0 0 0 0 0 0 -1.5736 2.7082 2.2481 H 0 0 0 0 0 0 -0.6852 3.9720 1.4354 H 0 0 0 0 0 0 -2.7049 4.6404 0.1611 H 0 0 0 0 0 0 -3.0410 4.6651 1.8704 H 0 0 0 0 0 0 -3.6152 2.6755 -1.2290 H 0 0 0 0 0 0 -4.5008 1.4304 -0.3788 H 0 0 0 0 0 0 -2.1802 0.6773 -0.9071 H 0 0 0 0 0 0 -2.4884 0.6868 0.8106 H 0 0 0 0 0 0 -1.0166 2.8620 -0.7546 H 0 0 0 0 0 0 1.0354 2.1703 -1.2380 H 0 0 0 0 0 0 2.4005 0.7651 0.8099 H 0 0 0 0 0 0 2.2449 -0.0202 -0.6157 H 0 0 0 0 0 0 -3.6697 3.1672 3.5620 H 0 0 0 0 0 0 -4.9274 3.4061 4.6959 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 M END > ZINC00140682 > 1.42675 > 0.000109802 > 1 > ZINC00140682-228 $$$$ ZINC00141458 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -0.1560 0.5985 2.0514 C 0 0 0 0 0 0 -0.7696 1.7779 1.2563 C 0 0 0 0 0 0 -0.0240 1.9718 -0.1087 C 0 0 2 0 0 0 0.9588 2.4073 0.0747 H 0 0 0 0 0 0 -0.7846 2.9122 -1.0575 C 0 0 0 0 0 0 -0.1911 3.6985 -1.7884 O 0 0 0 0 0 0 -2.1219 2.8192 -1.0633 N 0 0 0 0 0 0 -2.8394 2.0501 -0.1399 C 0 0 0 0 0 0 -2.2639 1.5548 0.9799 C 0 0 0 0 0 0 -3.0210 0.7378 1.8813 C 0 0 0 0 0 0 -3.6209 0.0852 2.6253 N 0 0 0 0 0 0 -4.5550 1.8293 -0.5410 S 0 0 0 0 0 0 -4.6666 2.0096 -2.3534 C 0 0 0 0 0 0 -6.0391 1.6682 -2.9383 C 0 0 0 0 0 0 -6.3683 2.1011 -4.0341 O 0 0 0 0 0 0 -6.8583 0.8873 -2.2414 N 0 0 0 0 0 0 0.2518 0.7020 -0.8061 C 0 0 0 0 0 0 0.4636 -0.3001 -1.3468 N 0 0 0 0 0 0 -0.6213 3.0517 2.1228 C 0 0 0 0 0 0 0.9213 0.7211 2.1724 H 0 0 0 0 0 0 -0.5799 0.5163 3.0538 H 0 0 0 0 0 0 -0.3191 -0.3614 1.5579 H 0 0 0 0 0 0 -2.6274 3.3899 -1.7241 H 0 0 0 0 0 0 -4.4246 3.0355 -2.6317 H 0 0 0 0 0 0 -3.9267 1.3626 -2.8261 H 0 0 0 0 0 0 -6.5854 0.5485 -1.3314 H 0 0 0 0 0 0 -7.7573 0.6662 -2.6397 H 0 0 0 0 0 0 -1.0419 3.9328 1.6359 H 0 0 0 0 0 0 -1.1293 2.9441 3.0826 H 0 0 0 0 0 0 0.4264 3.2694 2.3355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 3 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 3 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00141458 > 3_S_5_17_2_4 > 17.2042 > 0.000118013 > 1 > 3_S_5_17_2_4 > 3_S_5_17_2_4 > ZINC00141458-229 $$$$ ZINC00146133 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -4.2963 5.3838 0.2189 C 0 0 0 0 0 0 -2.8080 5.1450 0.0054 C 0 0 0 0 0 0 -2.0580 6.1061 -0.1353 O 0 0 0 0 0 0 -2.4173 3.8597 -0.0333 N 0 0 0 0 0 0 -1.1078 3.3350 -0.2134 C 0 0 0 0 0 0 -0.9989 2.0223 -0.7174 C 0 0 0 0 0 0 0.2651 1.4345 -0.9064 C 0 0 0 0 0 0 1.4319 2.1514 -0.5818 C 0 0 0 0 0 0 1.3462 3.4623 -0.0578 C 0 0 0 0 0 0 0.0699 4.0447 0.1267 C 0 0 0 0 0 0 2.5278 4.1780 0.2835 N 0 0 0 0 0 0 3.7736 3.6862 0.0795 N 0 0 0 0 0 0 4.4590 4.7019 0.5551 C 0 0 0 0 0 0 3.7547 5.7560 1.0323 N 0 0 0 0 0 0 2.5174 5.4146 0.8551 N 0 0 0 0 0 0 6.2157 4.6706 0.5713 S 0 0 0 0 0 0 6.6951 6.2618 1.3179 C 0 0 0 0 0 0 8.2036 6.4673 1.4390 C 0 0 0 0 0 0 8.6590 7.4832 1.9469 O 0 0 0 0 0 0 9.0074 5.5154 0.9786 N 0 0 0 0 0 0 -4.6296 4.9278 1.1510 H 0 0 0 0 0 0 -4.5036 6.4532 0.2725 H 0 0 0 0 0 0 -4.8739 4.9681 -0.6066 H 0 0 0 0 0 0 -3.1606 3.1816 0.0116 H 0 0 0 0 0 0 -1.8832 1.4568 -0.9746 H 0 0 0 0 0 0 0.3417 0.4317 -1.3018 H 0 0 0 0 0 0 2.3958 1.6862 -0.7322 H 0 0 0 0 0 0 0.0057 5.0413 0.5382 H 0 0 0 0 0 0 6.2789 7.0750 0.7223 H 0 0 0 0 0 0 6.2516 6.3374 2.3112 H 0 0 0 0 0 0 8.5932 4.6912 0.5682 H 0 0 0 0 0 0 10.0033 5.6412 1.0531 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 28 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00146133 > -43.3286 > 0.000224656 > 1 > ZINC00146133-230 $$$$ ZINC00146512 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.4054 4.6249 -4.5464 C 0 0 0 0 0 0 -0.2951 5.5432 -3.7427 C 0 0 0 0 0 0 -1.4131 5.1245 -3.0283 C 0 0 0 0 0 0 -1.8703 3.7676 -3.1025 C 0 0 0 0 0 0 -1.1588 2.8684 -3.8964 C 0 0 0 0 0 0 -0.0256 3.2910 -4.6192 C 0 0 0 0 0 0 -1.6342 1.1589 -4.0375 S 0 0 0 0 0 0 -1.0421 0.6161 -5.2676 O 0 0 0 0 0 0 -3.0707 1.0097 -3.7758 O 0 0 0 0 0 0 -0.7931 0.4141 -2.7415 N 0 0 1 0 0 0 -1.2211 0.6673 -1.3635 C 0 0 0 0 0 0 -0.2548 1.6384 -0.6663 C 0 0 0 0 0 0 -0.7182 1.9641 0.6768 N 0 0 0 0 0 0 -1.4991 3.1626 0.9403 C 0 0 0 0 0 0 -1.7441 3.0838 2.4484 C 0 0 0 0 0 0 -1.0948 1.8374 2.8018 N 0 0 0 0 0 0 -0.5277 1.2189 1.7723 C 0 0 0 0 0 0 0.0641 0.1479 1.8316 O 0 0 0 0 0 0 -2.9445 3.6296 -2.3168 N 0 0 0 0 0 0 -3.1440 4.9027 -1.7706 O 0 0 0 0 0 0 -2.1904 5.8286 -2.2061 N 0 0 0 0 0 0 1.2763 4.9412 -5.1064 H 0 0 0 0 0 0 0.0306 6.5701 -3.6756 H 0 0 0 0 0 0 0.5103 2.5764 -5.2309 H 0 0 0 0 0 0 -0.7254 -0.5841 -2.9359 H 0 0 0 0 0 0 -1.2479 -0.2822 -0.8266 H 0 0 0 0 0 0 -2.2412 1.0556 -1.3538 H 0 0 0 0 0 0 0.7413 1.1951 -0.6062 H 0 0 0 0 0 0 -0.1432 2.5605 -1.2338 H 0 0 0 0 0 0 -0.9495 4.0628 0.6613 H 0 0 0 0 0 0 -2.4376 3.1379 0.3852 H 0 0 0 0 0 0 -2.8080 3.0503 2.6881 H 0 0 0 0 0 0 -1.2876 3.9201 2.9798 H 0 0 0 0 0 0 -1.0798 1.4536 3.7335 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 21 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 19 2 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 M END > ZINC00146512 > -21.978 > 0.000116178 > 1 > 10_R_7_11_25 > 10_R_7_11_25 > ZINC00146512-231 $$$$ ZINC00148297 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.3204 -0.2989 -0.1372 C 0 0 0 0 0 0 0.2677 1.0764 -0.4420 C 0 0 0 0 0 0 1.2658 1.9377 0.0529 C 0 0 0 0 0 0 2.3091 1.4394 0.8554 C 0 0 0 0 0 0 2.3611 0.0638 1.1573 C 0 0 0 0 0 0 1.3689 -0.8092 0.6573 C 0 0 0 0 0 0 1.4033 -2.1212 0.9398 N 0 0 0 0 0 0 2.5674 -2.8313 0.6490 N 0 0 0 0 0 0 2.5057 -3.9342 -0.1071 C 0 0 0 0 0 0 1.4363 -4.3488 -0.5577 O 0 0 0 0 0 0 3.8263 -4.6622 -0.3896 C 0 0 0 0 0 0 4.0782 -4.9677 -1.8770 C 0 0 0 0 0 0 4.5474 -6.3678 -1.4679 C 0 0 0 0 0 0 3.7810 -6.1828 -0.1541 C 0 0 0 0 0 0 1.2043 3.6906 -0.3080 S 0 0 0 0 0 0 2.4614 4.1027 -0.9442 O 0 0 0 0 0 0 -0.0986 4.0032 -0.9089 O 0 0 0 0 0 0 1.1883 4.3917 1.2395 N 0 0 0 0 0 0 -0.4442 -0.9564 -0.5258 H 0 0 0 0 0 0 -0.5295 1.4727 -1.0541 H 0 0 0 0 0 0 3.0597 2.1194 1.2313 H 0 0 0 0 0 0 3.1583 -0.3122 1.7811 H 0 0 0 0 0 0 0.5914 -2.6401 0.6135 H 0 0 0 0 0 0 3.4289 -2.4737 1.0343 H 0 0 0 0 0 0 4.6919 -4.1989 0.0867 H 0 0 0 0 0 0 3.1702 -4.9867 -2.4840 H 0 0 0 0 0 0 4.8511 -4.3537 -2.3397 H 0 0 0 0 0 0 5.6275 -6.4284 -1.3245 H 0 0 0 0 0 0 4.1772 -7.1751 -2.1012 H 0 0 0 0 0 0 4.3217 -6.5190 0.7308 H 0 0 0 0 0 0 2.7748 -6.6063 -0.1887 H 0 0 0 0 0 0 0.2597 4.2742 1.6382 H 0 0 0 0 0 0 1.4098 5.3798 1.1383 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 14 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC00148297 > -12.3356 > 0.000125767 > 1 > ZINC00148297-232 $$$$ ZINC00150399 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 5.2670 2.5585 3.6886 C 0 0 0 0 0 0 4.7296 3.0164 2.3434 C 0 0 0 0 0 0 4.5871 4.2079 2.0739 O 0 0 0 0 0 0 4.4619 1.9981 1.5229 O 0 0 0 0 0 0 3.8751 2.2506 0.2525 C 0 0 1 0 0 0 3.3379 3.2001 0.2144 H 0 0 0 0 0 0 4.8996 2.1892 -0.8803 C 0 0 1 0 0 0 5.6021 1.3739 -0.6952 H 0 0 0 0 0 0 4.0738 1.8822 -1.9965 O 0 0 0 0 0 0 3.1253 0.9348 -1.6128 C 0 0 2 0 0 0 2.2163 1.0385 -2.2099 H 0 0 0 0 0 0 2.9150 1.1210 -0.0958 C 0 0 2 0 0 0 3.1973 0.1995 0.4166 H 0 0 0 0 0 0 1.5671 1.4852 0.1699 O 0 0 0 0 0 0 1.0617 1.2738 1.3878 C 0 0 0 0 0 0 1.6788 0.8399 2.3580 O 0 0 0 0 0 0 -0.4062 1.6541 1.4834 C 0 0 0 0 0 0 3.6406 -0.4544 -1.9346 N 0 0 0 0 0 0 4.8536 -0.6826 -2.5782 C 0 0 0 0 0 0 5.2948 -1.9231 -2.8957 C 0 0 0 0 0 0 4.4863 -3.0947 -2.5827 C 0 0 0 0 0 0 4.7949 -4.2598 -2.8183 O 0 0 0 0 0 0 3.2689 -2.8113 -1.9720 N 0 0 0 0 0 0 2.6744 -3.5950 -1.7564 H 0 0 0 0 0 0 2.8006 -1.5464 -1.6491 C 0 0 0 0 0 0 1.6935 -1.4088 -1.1387 O 0 0 0 0 0 0 5.6418 3.5071 -1.1437 C 0 0 0 0 0 0 6.7343 3.2606 -2.0085 O 0 0 0 0 0 0 4.5655 1.8673 4.1558 H 0 0 0 0 0 0 6.2239 2.0534 3.5615 H 0 0 0 0 0 0 5.4074 3.4120 4.3515 H 0 0 0 0 0 0 -0.9929 1.0673 0.7770 H 0 0 0 0 0 0 -0.7808 1.4624 2.4887 H 0 0 0 0 0 0 -0.5391 2.7118 1.2582 H 0 0 0 0 0 0 5.4926 0.1449 -2.8523 H 0 0 0 0 0 0 6.2474 -2.0540 -3.3883 H 0 0 0 0 0 0 4.9732 4.2572 -1.5685 H 0 0 0 0 0 0 6.0366 3.9146 -0.2124 H 0 0 0 0 0 0 7.1579 4.0823 -2.2093 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 18 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 25 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 37 1 0 0 0 27 38 1 0 0 0 28 39 1 0 0 0 M END > ZINC00150399 > 5_S_4_12_7_6 > 7_S_9_5_27_8 > 10_R_9_18_12_11 > 12_R_14_10_5_13 > -59.2701 > 0.000134769 > 1 > 5_S_4_12_7_6 > 7_S_9_5_27_8 > 10_R_9_18_12_11 > 12_R_14_10_5_13 > 5_S_4_12_7_6 > 7_S_9_5_27_8 > 10_R_9_18_12_11 > 12_R_14_10_5_13 > ZINC00150399-233 $$$$ ZINC00150647 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -5.1054 -0.7245 8.7266 C 0 0 0 0 0 0 -4.6165 0.1675 7.6042 C 0 0 0 0 0 0 -4.7958 1.5693 7.6127 C 0 0 0 0 0 0 -5.4262 2.1980 8.6472 O 0 0 0 0 0 0 -4.3418 2.3170 6.5897 N 0 0 0 0 0 0 -5.7086 1.5994 9.3182 H 0 0 0 0 0 0 -3.7380 1.6440 5.6139 C 0 0 0 0 0 0 -3.5385 0.3191 5.5582 N 0 0 0 0 0 0 -3.9870 -0.4377 6.5702 N 0 0 0 0 0 0 -3.2781 2.4320 4.5876 N 0 0 0 0 0 0 -2.5255 2.2167 3.4925 C 0 0 0 0 0 0 -2.6853 1.0634 2.6886 C 0 0 0 0 0 0 -1.8922 0.8806 1.5383 C 0 0 0 0 0 0 -0.9410 1.8565 1.1875 C 0 0 0 0 0 0 -0.7827 3.0146 1.9702 C 0 0 0 0 0 0 -1.5761 3.1943 3.1209 C 0 0 0 0 0 0 0.0609 1.6546 -0.2831 S 0 0 0 0 0 0 -0.4361 0.4992 -1.0412 O 0 0 0 0 0 0 1.4801 1.7891 0.0674 O 0 0 0 0 0 0 -0.3447 3.0255 -1.2009 N 0 0 0 0 0 0 -4.8697 -1.7707 8.5271 H 0 0 0 0 0 0 -4.6299 -0.4454 9.6668 H 0 0 0 0 0 0 -6.1863 -0.6376 8.8363 H 0 0 0 0 0 0 -3.4004 3.3999 4.8318 H 0 0 0 0 0 0 -3.4153 0.3085 2.9441 H 0 0 0 0 0 0 -2.0099 -0.0025 0.9274 H 0 0 0 0 0 0 -0.0498 3.7535 1.6803 H 0 0 0 0 0 0 -1.4404 4.0858 3.7161 H 0 0 0 0 0 0 -1.2673 2.8815 -1.6047 H 0 0 0 0 0 0 0.3534 3.1287 -1.9340 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 5 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 5 7 2 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00150647 > -54.2001 > 5.72713e-05 > 1 > ZINC00150647-234 $$$$ ZINC00154187 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 0.9240 4.3370 1.8085 C 0 0 0 0 0 0 1.1987 3.9014 0.0626 S 0 0 0 0 0 0 2.5398 4.3741 -0.3078 O 0 0 0 0 0 0 0.0214 4.3396 -0.6979 O 0 0 0 0 0 0 1.2243 2.1162 0.0493 C 0 0 0 0 0 0 2.4566 1.4341 0.0937 C 0 0 0 0 0 0 2.4819 0.0194 0.0851 C 0 0 0 0 0 0 1.2596 -0.6912 0.0775 C 0 0 0 0 0 0 0.0355 0.0072 0.0597 C 0 0 0 0 0 0 0.0082 1.4124 0.0314 C 0 0 0 0 0 0 -1.5084 -0.8915 0.0151 S 0 0 0 0 0 0 -1.2798 -2.2295 0.5751 O 0 0 0 0 0 0 -2.5516 -0.0210 0.5738 O 0 0 0 0 0 0 -1.8582 -1.0943 -1.7596 C 0 0 0 0 0 0 3.7781 -0.7312 0.1303 C 0 0 0 0 0 0 3.8634 -1.8388 0.6418 O 0 0 0 0 0 0 4.8124 -0.1635 -0.4762 N 0 0 0 0 0 0 1.7389 3.9395 2.4093 H 0 0 0 0 0 0 0.8994 5.4220 1.8877 H 0 0 0 0 0 0 -0.0283 3.9225 2.1335 H 0 0 0 0 0 0 3.3707 2.0095 0.1328 H 0 0 0 0 0 0 1.2553 -1.7735 0.0966 H 0 0 0 0 0 0 -0.9330 1.9438 0.0047 H 0 0 0 0 0 0 -1.0523 -1.6636 -2.2171 H 0 0 0 0 0 0 -2.7965 -1.6363 -1.8584 H 0 0 0 0 0 0 -1.9473 -0.1128 -2.2201 H 0 0 0 0 0 0 4.7168 0.7229 -0.9427 H 0 0 0 0 0 0 5.6841 -0.6692 -0.4778 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC00154187 > -99.7121 > 7.47008e-05 > 1 > ZINC00154187-235 $$$$ ZINC00154645 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.7220 7.2082 4.9225 C 0 0 0 0 0 0 -1.3035 5.9493 4.6930 C 0 0 0 0 0 0 -1.0910 5.2902 3.4686 C 0 0 0 0 0 0 -0.2869 5.8786 2.4628 C 0 0 0 0 0 0 0.3064 7.1494 2.6927 C 0 0 0 0 0 0 0.0747 7.8029 3.9260 C 0 0 0 0 0 0 1.1739 7.7968 1.6844 N 0 3 0 0 0 0 1.2514 9.0214 1.6997 O 0 0 0 0 0 0 1.8062 7.0890 0.9021 O 0 5 0 0 0 0 -0.1087 5.2565 1.2491 O 0 0 0 0 0 0 0.2439 3.9122 1.2805 C 0 0 2 0 0 0 0.8399 3.6840 2.1693 H 0 0 0 0 0 0 1.0437 3.6477 -0.0136 C 0 0 2 0 0 0 0.4416 3.9562 -0.8708 H 0 0 0 0 0 0 1.3653 2.1504 -0.0596 C 0 0 1 0 0 0 2.0093 1.8862 0.7828 H 0 0 0 0 0 0 0.0704 1.3417 -0.0077 C 0 0 2 0 0 0 -0.5508 1.5607 -0.8782 H 0 0 0 0 0 0 -0.6762 1.7099 1.2936 C 0 0 1 0 0 0 -0.0653 1.4463 2.1597 H 0 0 0 0 0 0 -0.9065 3.1196 1.2625 O 0 0 0 0 0 0 -2.0502 1.0326 1.4101 C 0 0 0 0 0 0 -2.5482 1.1836 2.7290 O 0 0 0 0 0 0 0.4748 -0.0075 -0.0518 O 0 0 0 0 0 0 2.0553 1.8710 -1.2615 O 0 0 0 0 0 0 2.2910 4.3195 -0.0155 O 0 0 0 0 0 0 -0.8883 7.7187 5.8608 H 0 0 0 0 0 0 -1.9225 5.4902 5.4511 H 0 0 0 0 0 0 -1.5693 4.3344 3.3033 H 0 0 0 0 0 0 0.5209 8.7697 4.1112 H 0 0 0 0 0 0 -2.7525 1.4448 0.6845 H 0 0 0 0 0 0 -1.9573 -0.0344 1.2013 H 0 0 0 0 0 0 -3.3892 0.7555 2.7847 H 0 0 0 0 0 0 1.1759 -0.0195 -0.6971 H 0 0 0 0 0 0 2.6869 2.5794 -1.3393 H 0 0 0 0 0 0 2.1179 5.2450 0.1390 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00154645 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 51.7672 > 8.7956e-05 > 1 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC00154645-236 $$$$ ZINC00156947 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.5215 -5.8147 -1.0623 C 0 0 0 0 0 0 2.2646 -4.4366 -0.9241 C 0 0 0 0 0 0 1.4154 -3.9579 0.0924 C 0 0 0 0 0 0 0.8132 -4.8922 0.9708 C 0 0 0 0 0 0 1.0685 -6.2708 0.8312 C 0 0 0 0 0 0 1.9263 -6.7494 -0.1850 C 0 0 0 0 0 0 2.1928 -8.1958 -0.3291 N 0 3 0 0 0 0 2.9331 -8.5604 -1.2373 O 0 0 0 0 0 0 1.6660 -8.9645 0.4690 O 0 5 0 0 0 0 1.2184 -2.5942 0.1426 O 0 0 0 0 0 0 0.6080 -2.0449 1.2737 C 0 0 1 0 0 0 1.0973 -2.4117 2.1776 H 0 0 0 0 0 0 0.7118 -0.5072 1.1899 C 0 0 2 0 0 0 0.1887 -0.1075 2.0615 H 0 0 0 0 0 0 0.0262 -0.0377 -0.0982 C 0 0 1 0 0 0 0.5715 -0.4039 -0.9703 H 0 0 0 0 0 0 -1.4281 -0.5283 -0.1412 C 0 0 1 0 0 0 -1.8308 -0.3588 -1.1409 H 0 0 0 0 0 0 -1.5378 -2.0379 0.2037 C 0 0 1 0 0 0 -1.1518 -2.5992 -0.6493 H 0 0 0 0 0 0 -0.7519 -2.3512 1.3613 O 0 0 0 0 0 0 -2.9822 -2.4943 0.4674 C 0 0 0 0 0 0 -3.0914 -3.8978 0.2998 O 0 0 0 0 0 0 -2.1656 0.2961 0.7393 O 0 0 0 0 0 0 0.0576 1.3813 -0.0827 O 0 0 0 0 0 0 2.0441 -0.0179 1.2280 O 0 0 0 0 0 0 3.1781 -6.1548 -1.8502 H 0 0 0 0 0 0 2.7252 -3.7368 -1.6064 H 0 0 0 0 0 0 0.1323 -4.5811 1.7490 H 0 0 0 0 0 0 0.5921 -6.9662 1.5072 H 0 0 0 0 0 0 -3.3014 -2.1976 1.4675 H 0 0 0 0 0 0 -3.6609 -2.0146 -0.2391 H 0 0 0 0 0 0 -3.9552 -4.1662 0.5738 H 0 0 0 0 0 0 -1.7355 1.1442 0.6494 H 0 0 0 0 0 0 0.9479 1.5905 0.1831 H 0 0 0 0 0 0 2.4943 -0.4305 1.9499 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00156947 > 11_S_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 45.483 > 0.0001435 > 1 > 11_S_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 11_S_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > ZINC00156947-237 $$$$ ZINC00158458 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -4.0402 0.3676 -0.8125 C 0 0 0 0 0 0 -5.0166 -0.3257 -1.4583 C 0 0 0 0 0 0 -5.3077 0.0210 -2.8649 C 0 0 0 0 0 0 -6.1602 -0.4616 -3.6080 O 0 0 0 0 0 0 -4.5086 1.0272 -3.4011 N 0 0 0 0 0 0 -4.6948 1.2633 -4.3599 H 0 0 0 0 0 0 -3.5067 1.7118 -2.7395 C 0 0 0 0 0 0 -2.8439 2.5711 -3.3195 O 0 0 0 0 0 0 -3.2796 1.3712 -1.4004 N 0 0 0 0 0 0 -2.1964 2.1129 -0.6708 C 0 0 2 0 0 0 -2.4060 3.1748 -0.8259 H 0 0 0 0 0 0 -0.8042 1.6619 -1.1703 C 0 0 2 0 0 0 -0.8965 0.8360 -1.8780 H 0 0 0 0 0 0 -0.1386 1.1646 0.1138 C 0 0 2 0 0 0 -0.3669 0.1006 0.2011 H 0 0 0 0 0 0 -0.9340 1.8821 1.1995 C 0 0 0 0 0 0 -2.2598 1.8394 0.6940 O 0 0 0 0 0 0 1.3888 1.3426 0.1851 C 0 0 0 0 0 0 1.9094 0.7240 1.3477 O 0 0 0 0 0 0 -0.1100 2.7277 -1.7982 O 0 0 0 0 0 0 -5.7458 -1.3613 -0.7212 C 0 0 0 0 0 0 -6.6639 -2.2411 -1.1678 C 0 0 0 0 0 0 -7.3534 -3.2871 -0.2625 C 0 0 0 0 0 0 -7.5897 -2.9215 0.9096 O 0 0 0 0 0 0 -3.8446 0.1058 0.2176 H 0 0 0 0 0 0 -0.8589 1.3898 2.1694 H 0 0 0 0 0 0 -0.6097 2.9182 1.3099 H 0 0 0 0 0 0 1.8543 0.8948 -0.6940 H 0 0 0 0 0 0 1.6555 2.4007 0.1846 H 0 0 0 0 0 0 2.8520 0.8006 1.3389 H 0 0 0 0 0 0 -0.6386 2.9817 -2.5477 H 0 0 0 0 0 0 -5.5371 -1.4471 0.3362 H 0 0 0 0 0 0 -6.9648 -2.2623 -2.2013 H 0 0 0 0 0 0 -7.5468 -4.4073 -0.7783 O 0 5 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 22 2 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 23 24 2 0 0 0 23 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC00158458 > 10_S_17_9_12_11 > 12_S_20_10_14_13 > 14_S_12_16_18_15 > -5.78944 > 8.36436e-05 > 1 > 10_S_17_9_12_11 > 12_S_20_10_14_13 > 14_S_12_16_18_15 > 10_S_17_9_12_11 > 12_S_20_10_14_13 > 14_S_12_16_18_15 > ZINC00158458-238 $$$$ ZINC00161584 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.2397 3.8054 -2.3045 C 0 0 0 0 0 0 2.1924 4.1259 -3.2010 C 0 0 0 0 0 0 0.9144 3.5475 -3.0395 C 0 0 0 0 0 0 0.7248 2.6510 -1.9753 C 0 0 0 0 0 0 1.7494 2.3238 -1.0927 C 0 0 0 0 0 0 3.0230 2.9024 -1.2392 C 0 0 0 0 0 0 1.3918 1.4628 -0.1252 N 0 0 0 0 0 0 -0.0035 1.0022 -0.1639 C 0 0 2 0 0 0 -0.0206 -0.0698 -0.3702 H 0 0 0 0 0 0 -0.7678 1.8625 -1.5779 S 0 0 0 0 0 0 -0.6929 1.3006 1.1826 C 0 0 1 0 0 0 -0.7172 2.3820 1.3333 H 0 0 0 0 0 0 -2.1257 0.7138 1.3034 C 0 0 2 0 0 0 -2.6182 0.6870 0.3300 H 0 0 0 0 0 0 -3.0151 1.5042 2.2894 C 0 0 2 0 0 0 -2.5226 1.5928 3.2596 H 0 0 0 0 0 0 -4.4200 0.9040 2.4745 C 0 0 0 0 0 0 -5.2395 1.8471 3.1585 O 0 0 0 0 0 0 -3.2765 2.7983 1.8016 O 0 0 0 0 0 0 -1.9719 -0.6064 1.7886 O 0 0 0 0 0 0 0.1521 0.6999 2.1660 O 0 0 0 0 0 0 4.2135 4.2549 -2.4350 H 0 0 0 0 0 0 2.3688 4.8193 -4.0108 H 0 0 0 0 0 0 0.1017 3.7883 -3.7085 H 0 0 0 0 0 0 3.8258 2.6592 -0.5589 H 0 0 0 0 0 0 1.7242 1.7268 0.7934 H 0 0 0 0 0 0 -4.8699 0.6689 1.5081 H 0 0 0 0 0 0 -4.3646 -0.0289 3.0381 H 0 0 0 0 0 0 -6.0812 1.4461 3.3253 H 0 0 0 0 0 0 -4.0885 3.0252 2.2521 H 0 0 0 0 0 0 -1.2131 -0.5313 2.3635 H 0 0 0 0 0 0 0.8261 0.2456 1.6741 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC00161584 > 8_R_10_7_11_9 > 11_R_21_8_13_12 > 13_S_20_11_15_14 > 15_S_19_13_17_16 > 24.9299 > 0.000136851 > 1 > 8_R_10_7_11_9 > 11_R_21_8_13_12 > 13_S_20_11_15_14 > 15_S_19_13_17_16 > 8_R_10_7_11_9 > 11_R_21_8_13_12 > 13_S_20_11_15_14 > 15_S_19_13_17_16 > ZINC00161584-239 $$$$ ZINC00161586 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.1891 1.1474 -0.6317 C 0 0 0 0 0 0 -0.8041 1.9502 -1.2426 C 0 0 0 0 0 0 -0.7733 3.3549 -1.1000 C 0 0 0 0 0 0 0.2636 3.9178 -0.3387 C 0 0 0 0 0 0 1.2414 3.1367 0.2679 C 0 0 0 0 0 0 1.2231 1.7373 0.1300 C 0 0 0 0 0 0 2.1440 3.8506 0.9596 N 0 0 0 0 0 0 2.0373 5.3157 0.9014 C 0 0 1 0 0 0 2.8849 5.7167 0.3437 H 0 0 0 0 0 0 0.5005 5.6141 -0.0492 S 0 0 0 0 0 0 1.9913 5.8903 2.3371 C 0 0 1 0 0 0 2.9086 5.6145 2.8606 H 0 0 0 0 0 0 1.7906 7.4203 2.4431 C 0 0 2 0 0 0 1.0142 7.7522 1.7526 H 0 0 0 0 0 0 3.0827 8.2420 2.2473 C 0 0 2 0 0 0 3.8391 7.9377 2.9729 H 0 0 0 0 0 0 2.8616 9.7607 2.3469 C 0 0 0 0 0 0 4.0210 10.4290 1.8576 O 0 0 0 0 0 0 3.6152 8.0671 0.9566 O 0 0 0 0 0 0 1.3145 7.6118 3.7576 O 0 0 0 0 0 0 0.9117 5.2235 2.9770 O 0 0 0 0 0 0 0.1562 0.0736 -0.7479 H 0 0 0 0 0 0 -1.5896 1.4876 -1.8229 H 0 0 0 0 0 0 -1.5206 3.9823 -1.5625 H 0 0 0 0 0 0 1.9766 1.1202 0.5967 H 0 0 0 0 0 0 3.0270 3.4381 1.2258 H 0 0 0 0 0 0 1.9951 10.0651 1.7570 H 0 0 0 0 0 0 2.6625 10.0471 3.3812 H 0 0 0 0 0 0 3.9131 11.3585 2.0054 H 0 0 0 0 0 0 4.1006 8.8826 0.8317 H 0 0 0 0 0 0 0.8581 6.7851 3.9229 H 0 0 0 0 0 0 0.8107 4.4328 2.4537 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC00161586 > 8_S_10_7_11_9 > 11_R_21_8_13_12 > 13_S_20_11_15_14 > 15_S_19_13_17_16 > 15.2599 > 7.42476e-05 > 1 > 8_S_10_7_11_9 > 11_R_21_8_13_12 > 13_S_20_11_15_14 > 15_S_19_13_17_16 > 8_S_10_7_11_9 > 11_R_21_8_13_12 > 13_S_20_11_15_14 > 15_S_19_13_17_16 > ZINC00161586-240 $$$$ ZINC00162357 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -1.9714 3.0480 8.4905 C 0 0 0 0 0 0 -2.9572 3.0959 7.3323 C 0 0 0 0 0 0 -4.0958 3.5196 7.5052 O 0 0 0 0 0 0 -2.5200 2.6594 6.1476 N 0 0 0 0 0 0 -3.3404 2.6299 4.9469 C 0 0 0 0 0 0 -2.5096 2.3433 3.7084 C 0 0 0 0 0 0 -2.8764 1.2955 2.8355 C 0 0 0 0 0 0 -2.1034 1.0273 1.6878 C 0 0 0 0 0 0 -0.9654 1.8097 1.4141 C 0 0 0 0 0 0 -0.5937 2.8597 2.2764 C 0 0 0 0 0 0 -1.3677 3.1258 3.4239 C 0 0 0 0 0 0 0.0029 1.4639 -0.0532 S 0 0 0 0 0 0 0.1847 0.0120 -0.1794 O 0 0 0 0 0 0 1.1510 2.3812 -0.0941 O 0 0 0 0 0 0 -1.0427 1.9434 -1.3259 N 0 0 1 0 0 0 -1.3539 3.3031 -1.5485 N 0 0 0 0 0 0 -1.0956 3.6596 8.2746 H 0 0 0 0 0 0 -2.4370 3.4302 9.3995 H 0 0 0 0 0 0 -1.6502 2.0236 8.6786 H 0 0 0 0 0 0 -1.5775 2.3108 6.0722 H 0 0 0 0 0 0 -3.8432 3.5902 4.8151 H 0 0 0 0 0 0 -4.1231 1.8789 5.0678 H 0 0 0 0 0 0 -3.7485 0.6912 3.0424 H 0 0 0 0 0 0 -2.3716 0.2259 1.0141 H 0 0 0 0 0 0 0.2804 3.4546 2.0529 H 0 0 0 0 0 0 -1.0862 3.9362 4.0818 H 0 0 0 0 0 0 -0.7393 1.4919 -2.1889 H 0 0 0 0 0 0 -2.0468 3.6221 -0.8733 H 0 0 0 0 0 0 -0.5114 3.8661 -1.4237 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 5 22 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 M END > ZINC00162357 > -8.19838 > 0.000175235 > 1 > 15_R_12_16_27 > 15_R_12_16_27 > ZINC00162357-241 $$$$ ZINC00174037 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 5.3990 0.8569 1.9364 C 0 0 0 0 0 0 3.9072 0.5638 1.9672 C 0 0 0 0 0 0 3.4952 -0.5578 2.2572 O 0 0 0 0 0 0 3.0835 1.5624 1.6428 N 0 0 0 0 0 0 1.6293 1.4712 1.5940 C 0 0 1 0 0 0 1.2691 1.0287 2.5262 H 0 0 0 0 0 0 1.0568 2.9101 1.5763 C 0 0 0 0 0 0 1.9365 3.8323 0.9413 O 0 0 0 0 0 0 1.1333 0.5867 0.4076 C 0 0 1 0 0 0 0.1221 0.8834 0.1259 H 0 0 0 0 0 0 1.9916 0.6484 -0.8603 C 0 0 0 0 0 0 2.8473 -0.4158 -1.2272 C 0 0 0 0 0 0 3.6317 -0.3328 -2.3944 C 0 0 0 0 0 0 3.5751 0.8117 -3.2221 C 0 0 0 0 0 0 2.7134 1.8709 -2.8557 C 0 0 0 0 0 0 1.9288 1.7885 -1.6885 C 0 0 0 0 0 0 4.4004 0.9002 -4.4443 N 0 3 0 0 0 0 4.3091 1.9121 -5.1329 O 0 0 0 0 0 0 5.1419 -0.0397 -4.7134 O 0 5 0 0 0 0 1.0001 -0.7246 0.9132 O 0 0 0 0 0 0 5.6405 1.6903 2.5957 H 0 0 0 0 0 0 5.9645 -0.0150 2.2663 H 0 0 0 0 0 0 5.7152 1.1053 0.9232 H 0 0 0 0 0 0 3.4427 2.4635 1.3532 H 0 0 0 0 0 0 0.0701 2.9440 1.1121 H 0 0 0 0 0 0 0.9198 3.2495 2.6044 H 0 0 0 0 0 0 1.5668 4.7025 1.0040 H 0 0 0 0 0 0 2.9133 -1.3033 -0.6139 H 0 0 0 0 0 0 4.2808 -1.1568 -2.6543 H 0 0 0 0 0 0 2.6536 2.7560 -3.4727 H 0 0 0 0 0 0 1.2821 2.6127 -1.4256 H 0 0 0 0 0 0 1.8231 -0.9268 1.3568 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 20 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 32 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00174037 > 5_S_4_9_7_6 > 9_R_20_5_11_10 > -10.7312 > 0.000100297 > 1 > 5_S_4_9_7_6 > 9_R_20_5_11_10 > 5_S_4_9_7_6 > 9_R_20_5_11_10 > ZINC00174037-242 $$$$ ZINC00175502 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.1054 1.4822 0.7351 C 0 0 0 0 0 0 -1.1523 2.0410 0.4344 C 0 0 0 0 0 0 -1.2407 3.1648 -0.4096 C 0 0 0 0 0 0 -0.0690 3.7305 -0.9484 C 0 0 0 0 0 0 1.1888 3.1711 -0.6482 C 0 0 0 0 0 0 1.2843 2.0322 0.1863 C 0 0 0 0 0 0 2.6167 1.4336 0.5299 C 0 0 0 0 0 0 2.8333 0.9065 1.6227 O 0 0 0 0 0 0 3.5491 1.4832 -0.4257 N 0 0 0 0 0 0 4.8379 0.9921 -0.1968 N 0 0 1 0 0 0 5.8534 2.0480 -0.2486 C 0 0 2 0 0 0 6.7167 1.5941 -0.7417 H 0 0 0 0 0 0 6.2412 2.5902 1.1353 C 0 0 1 0 0 0 6.9947 1.9403 1.5835 H 0 0 0 0 0 0 6.7973 3.9775 0.7767 C 0 0 1 0 0 0 7.8834 4.0093 0.8740 H 0 0 0 0 0 0 6.3926 4.1970 -0.7023 C 0 0 1 0 0 0 7.2745 4.0313 -1.3244 H 0 0 0 0 0 0 5.4540 3.1603 -0.9730 O 0 0 0 0 0 0 5.7722 5.5665 -1.0296 C 0 0 0 0 0 0 5.7776 5.7818 -2.4302 O 0 0 0 0 0 0 6.2257 4.9040 1.6781 O 0 0 0 0 0 0 5.1308 2.7276 2.0284 O 0 0 0 0 0 0 -2.4355 3.6973 -0.6951 N 0 0 0 0 0 0 0.1657 0.6245 1.3903 H 0 0 0 0 0 0 -2.0417 1.5995 0.8598 H 0 0 0 0 0 0 -0.1228 4.5977 -1.5904 H 0 0 0 0 0 0 2.0759 3.6342 -1.0561 H 0 0 0 0 0 0 3.3755 1.9725 -1.2923 H 0 0 0 0 0 0 4.8374 0.4535 0.6700 H 0 0 0 0 0 0 4.7599 5.6383 -0.6299 H 0 0 0 0 0 0 6.3587 6.3611 -0.5658 H 0 0 0 0 0 0 5.3678 6.6150 -2.6070 H 0 0 0 0 0 0 5.5598 4.3596 2.1094 H 0 0 0 0 0 0 4.5439 1.9840 1.9188 H 0 0 0 0 0 0 -2.5073 4.5807 -1.1783 H 0 0 0 0 0 0 -3.2660 3.3912 -0.2094 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC00175502 > 11_S_19_10_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > 34.74 > 7.93842e-05 > 1 > 10_R_9_11_30 > 11_S_19_10_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > 10_R_9_11_30 > 11_S_19_10_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > ZINC00175502-243 $$$$ ZINC00178012 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.4805 -2.5911 -2.0644 C 0 0 0 0 0 0 2.8333 -1.1199 -1.9101 C 0 0 0 0 0 0 3.9869 -0.6247 -2.5465 C 0 0 0 0 0 0 4.3643 0.7256 -2.4190 C 0 0 0 0 0 0 3.5848 1.6185 -1.6376 C 0 0 0 0 0 0 2.4043 1.1159 -1.0281 C 0 0 0 0 0 0 2.0172 -0.2509 -1.1470 C 0 0 0 0 0 0 0.8781 -0.8089 -0.5271 N 0 0 0 0 0 0 -0.0709 -0.0647 -0.0581 C 0 0 0 0 0 0 -0.1266 1.3242 -0.0950 N 0 0 0 0 0 0 1.3273 2.1955 -0.0802 S 0 0 0 0 0 0 1.0757 3.4397 -0.8227 O 0 0 0 0 0 0 1.7959 2.2334 1.3125 O 0 0 0 0 0 0 3.9953 3.0767 -1.4377 C 0 0 0 0 0 0 5.8427 1.2381 -3.3209 S 0 0 0 0 0 0 6.8557 1.7344 -2.3814 O 0 0 0 0 0 0 6.1751 0.1996 -4.3048 O 0 0 0 0 0 0 5.3151 2.5700 -4.2365 N 0 0 0 0 0 0 1.5005 -2.7004 -2.5299 H 0 0 0 0 0 0 3.2072 -3.1189 -2.6824 H 0 0 0 0 0 0 2.4527 -3.0784 -1.0892 H 0 0 0 0 0 0 4.6011 -1.2882 -3.1384 H 0 0 0 0 0 0 -0.9610 -0.4943 0.4041 H 0 0 0 0 0 0 -0.8509 1.7515 0.4750 H 0 0 0 0 0 0 3.4765 3.7170 -2.1517 H 0 0 0 0 0 0 3.7598 3.4258 -0.4325 H 0 0 0 0 0 0 5.0638 3.2392 -1.5556 H 0 0 0 0 0 0 6.1377 3.0682 -4.5693 H 0 0 0 0 0 0 4.7646 2.2270 -5.0202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00178012 > -27.4683 > 9.43465e-05 > 1 > ZINC00178012-244 $$$$ ZINC00180718 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.3753 0.6905 -0.0149 C 0 0 0 0 0 0 -0.3848 1.3465 1.1506 C 0 0 0 0 0 0 -0.5734 2.8632 0.9759 C 0 0 0 0 0 0 0.1838 0.9967 2.4622 N 0 0 0 0 0 0 -0.4268 0.2624 3.4876 C 0 0 0 0 0 0 -1.7563 -0.3578 3.5748 C 0 0 0 0 0 0 -2.5940 -0.3151 2.6790 O 0 0 0 0 0 0 -1.9846 -0.9893 4.7408 N 0 0 0 0 0 0 -2.8831 -1.4293 4.8454 H 0 0 0 0 0 0 -1.1397 -1.1018 5.7964 C 0 0 0 0 0 0 -1.4993 -1.7158 6.7986 O 0 0 0 0 0 0 0.0923 -0.5161 5.6917 N 0 0 0 0 0 0 0.4572 0.1821 4.5100 C 0 0 0 0 0 0 1.6341 0.8388 4.1968 N 0 0 0 0 0 0 1.4151 1.3052 2.9646 C 0 0 0 0 0 0 2.6293 2.2376 2.0824 S 0 0 0 0 0 0 3.9664 2.2534 3.3281 C 0 0 0 0 0 0 5.2237 3.0026 2.8890 C 0 0 0 0 0 0 6.1944 3.0887 3.6295 O 0 0 0 0 0 0 5.2352 3.5579 1.6825 N 0 0 0 0 0 0 1.0434 -0.6066 6.8009 C 0 0 0 0 0 0 0.4693 -0.3855 0.1355 H 0 0 0 0 0 0 1.3766 1.0975 -0.1454 H 0 0 0 0 0 0 -0.1566 0.8406 -0.9549 H 0 0 0 0 0 0 -1.3871 0.9358 1.0916 H 0 0 0 0 0 0 -1.1342 3.0796 0.0661 H 0 0 0 0 0 0 -1.1340 3.2866 1.8101 H 0 0 0 0 0 0 0.3719 3.3986 0.9040 H 0 0 0 0 0 0 3.5994 2.7112 4.2474 H 0 0 0 0 0 0 4.2471 1.2278 3.5709 H 0 0 0 0 0 0 4.4145 3.4639 1.1027 H 0 0 0 0 0 0 6.0582 4.0539 1.3827 H 0 0 0 0 0 0 0.6220 -0.1574 7.7012 H 0 0 0 0 0 0 1.2737 -1.6500 7.0205 H 0 0 0 0 0 0 1.9847 -0.0992 6.5894 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00180718 > -62.4627 > 0.000111607 > 1 > ZINC00180718-245 $$$$ ZINC00180718 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.2089 0.5347 -0.1805 C 0 0 0 0 0 0 -0.4649 1.3378 0.9442 C 0 0 0 0 0 0 -0.5834 2.8387 0.6331 C 0 0 0 0 0 0 0.1406 1.0774 2.2747 N 0 0 0 0 0 0 -0.4536 0.5006 3.3787 C 0 0 0 0 0 0 -1.8296 -0.0377 3.6279 C 0 0 0 0 0 0 -2.7117 -0.0416 2.7785 O 0 0 0 0 0 0 -2.0147 -0.5193 4.8705 N 0 0 0 0 0 0 -2.9307 -0.8892 5.0726 H 0 0 0 0 0 0 -1.1183 -0.5665 5.8842 C 0 0 0 0 0 0 -1.4422 -1.0391 6.9658 O 0 0 0 0 0 0 0.1352 -0.0750 5.6520 N 0 0 0 0 0 0 0.4527 0.4603 4.3774 C 0 0 0 0 0 0 1.4181 1.3798 2.6275 C 0 0 0 0 0 0 2.6630 2.1590 1.6356 S 0 0 0 0 0 0 4.2952 1.5922 2.2086 C 0 0 0 0 0 0 4.6425 2.0986 3.6081 C 0 0 0 0 0 0 4.0722 1.6234 4.5887 O 0 0 0 0 0 0 5.5235 3.0820 3.7282 N 0 0 0 0 0 0 1.1375 -0.1049 6.7230 C 0 0 0 0 0 0 0.2581 -0.5274 0.0616 H 0 0 0 0 0 0 1.2192 0.8773 -0.3994 H 0 0 0 0 0 0 -0.3598 0.6243 -1.1073 H 0 0 0 0 0 0 -1.4887 0.9734 0.9762 H 0 0 0 0 0 0 -1.1701 2.9966 -0.2731 H 0 0 0 0 0 0 -1.0889 3.3742 1.4373 H 0 0 0 0 0 0 0.3824 3.3144 0.4681 H 0 0 0 0 0 0 4.3184 0.5017 2.2033 H 0 0 0 0 0 0 5.0490 1.9211 1.4921 H 0 0 0 0 0 0 5.9691 3.4856 2.9164 H 0 0 0 0 0 0 5.7598 3.4200 4.6501 H 0 0 0 0 0 0 0.7915 0.4662 7.5870 H 0 0 0 0 0 0 1.3116 -1.1300 7.0563 H 0 0 0 0 0 0 2.1005 0.3083 6.4233 H 0 0 0 0 0 0 1.6055 1.0073 3.9027 N 0 3 0 0 0 0 2.4898 1.1555 4.4027 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 35 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC00180718 > -64.5645 > 0.000130063 > 1 > ZINC00180718-246 $$$$ ZINC00184153 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.3744 2.9694 -2.1568 C 0 0 0 0 0 0 4.1130 3.3108 -0.8857 C 0 0 0 0 0 0 5.4930 3.0000 -0.6265 C 0 0 0 0 0 0 5.9215 3.4085 0.6171 C 0 0 0 0 0 0 4.6404 4.1738 1.5091 S 0 0 0 0 0 0 3.5355 3.9722 0.1749 C 0 0 0 0 0 0 2.1603 4.4571 0.4039 C 0 0 0 0 0 0 1.2658 3.6220 0.5280 O 0 0 0 0 0 0 1.9322 5.7948 0.4510 N 0 0 0 0 0 0 0.5886 6.3368 0.7094 C 0 0 0 0 0 0 0.0746 7.1164 -0.5145 C 0 0 0 0 0 0 1.0550 8.2300 -0.9276 C 0 0 0 0 0 0 2.4669 7.6407 -1.1123 C 0 0 0 0 0 0 2.9189 6.8396 0.1223 C 0 0 0 0 0 0 0.5795 8.9218 -2.2109 C 0 0 0 0 0 0 0.5431 8.3223 -3.2777 O 0 0 0 0 0 0 0.2115 10.1938 -2.1338 N 0 0 0 0 0 0 7.1718 3.2894 1.2158 N 0 0 0 0 0 0 6.2632 2.3291 -1.6237 C 0 0 0 0 0 0 6.8774 1.7875 -2.4429 N 0 0 0 0 0 0 3.3686 1.8932 -2.3328 H 0 0 0 0 0 0 2.3329 3.2913 -2.1346 H 0 0 0 0 0 0 3.8363 3.4433 -3.0235 H 0 0 0 0 0 0 -0.1341 5.5630 0.9747 H 0 0 0 0 0 0 0.6415 6.9954 1.5769 H 0 0 0 0 0 0 -0.9058 7.5418 -0.2963 H 0 0 0 0 0 0 -0.0738 6.4225 -1.3447 H 0 0 0 0 0 0 1.0963 8.9656 -0.1232 H 0 0 0 0 0 0 3.1802 8.4403 -1.3167 H 0 0 0 0 0 0 2.4856 6.9875 -1.9871 H 0 0 0 0 0 0 3.0172 7.5034 0.9821 H 0 0 0 0 0 0 3.9199 6.4552 -0.0676 H 0 0 0 0 0 0 0.2351 10.6898 -1.2588 H 0 0 0 0 0 0 -0.1005 10.6367 -2.9836 H 0 0 0 0 0 0 7.9614 2.8264 0.7845 H 0 0 0 0 0 0 7.3505 3.5933 2.1633 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 3 0 0 0 M END > ZINC00184153 > 16.6965 > 5.68495e-05 > 1 > ZINC00184153-247 $$$$ ZINC00186848 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.8942 0.0242 0.0189 C 0 0 0 0 0 0 -2.0400 1.5210 0.2561 C 0 0 0 0 0 0 -2.8374 1.9215 1.0995 O 0 0 0 0 0 0 -1.2456 2.3133 -0.4836 N 0 0 0 0 0 0 -1.1648 3.7318 -0.4907 C 0 0 0 0 0 0 0.0394 4.3124 -0.9478 C 0 0 0 0 0 0 0.1822 5.7133 -0.9975 C 0 0 0 0 0 0 -0.8872 6.5377 -0.6004 C 0 0 0 0 0 0 -2.0987 5.9741 -0.1606 C 0 0 0 0 0 0 -2.2395 4.5730 -0.1077 C 0 0 0 0 0 0 -0.7116 8.3199 -0.6470 S 0 0 0 0 0 0 0.5769 8.6855 -1.2552 O 0 0 0 0 0 0 -1.9704 8.9113 -1.1250 O 0 0 0 0 0 0 -0.6120 8.7767 1.0056 N 0 0 0 0 0 0 0.0917 8.1853 2.0561 C 0 0 0 0 0 0 -0.0221 8.7012 3.3155 N 0 0 0 0 0 0 0.7673 7.8669 3.9789 C 0 0 0 0 0 0 1.3076 6.9297 3.2037 N 0 0 0 0 0 0 1.9365 6.1878 3.4778 H 0 0 0 0 0 0 0.8789 7.1160 1.9360 N 0 0 0 0 0 0 -2.6027 -0.5277 0.6377 H 0 0 0 0 0 0 -2.0939 -0.2209 -1.0241 H 0 0 0 0 0 0 -0.8889 -0.3089 0.2758 H 0 0 0 0 0 0 -0.5838 1.8339 -1.0723 H 0 0 0 0 0 0 0.8698 3.6924 -1.2525 H 0 0 0 0 0 0 1.1068 6.1633 -1.3288 H 0 0 0 0 0 0 -2.9123 6.6215 0.1323 H 0 0 0 0 0 0 -3.1829 4.1638 0.2233 H 0 0 0 0 0 0 -1.1476 9.5849 1.2647 H 0 0 0 0 0 0 0.9500 7.9417 5.0418 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 M END > ZINC00186848 > -43.2592 > 0.000122924 > 1 > ZINC00186848-248 $$$$ ZINC00189168 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.9683 1.0472 -2.0310 C 0 0 0 0 0 0 1.5065 -0.1465 -1.5035 C 0 0 0 0 0 0 1.1626 -0.5736 -0.2025 C 0 0 0 0 0 0 0.2686 0.1965 0.5790 C 0 0 0 0 0 0 -0.2625 1.3831 0.0287 C 0 0 0 0 0 0 0.0788 1.8235 -1.2627 C 0 0 0 0 0 0 -1.0773 1.8304 1.0567 N 0 0 0 0 0 0 -0.9965 1.0040 2.1417 N 0 0 0 0 0 0 -0.2226 0.0032 1.8590 N 0 0 0 0 0 0 -1.8671 3.0655 1.1338 C 0 0 2 0 0 0 -1.1589 3.8519 1.3975 H 0 0 0 0 0 0 -3.0323 3.0451 2.1617 C 0 0 2 0 0 0 -2.6576 2.6807 3.1193 H 0 0 0 0 0 0 -4.1790 2.1379 1.6758 C 0 0 2 0 0 0 -3.8870 1.0894 1.7614 H 0 0 0 0 0 0 -4.5902 2.4534 0.2297 C 0 0 2 0 0 0 -5.2818 1.6889 -0.1291 H 0 0 0 0 0 0 -3.3600 2.4989 -0.6994 C 0 0 2 0 0 0 -2.9589 1.4865 -0.7697 H 0 0 0 0 0 0 -2.3823 3.3817 -0.1373 O 0 0 0 0 0 0 -3.7000 2.9853 -2.1210 C 0 0 0 0 0 0 -2.7138 2.5541 -3.0408 O 0 0 0 0 0 0 -5.2804 3.6953 0.2213 O 0 0 0 0 0 0 -5.3247 2.3941 2.4693 O 0 0 0 0 0 0 -3.5346 4.3422 2.4330 O 0 0 0 0 0 0 1.6807 -1.7063 0.2921 N 0 0 0 0 0 0 1.2353 1.3656 -3.0281 H 0 0 0 0 0 0 2.1901 -0.7267 -2.1053 H 0 0 0 0 0 0 -0.3467 2.7320 -1.6654 H 0 0 0 0 0 0 -4.6580 2.5718 -2.4395 H 0 0 0 0 0 0 -3.7980 4.0716 -2.1452 H 0 0 0 0 0 0 -2.8954 2.9417 -3.8841 H 0 0 0 0 0 0 -4.6598 4.3390 0.5587 H 0 0 0 0 0 0 -5.8636 2.9542 1.9132 H 0 0 0 0 0 0 -4.2775 4.1985 3.0098 H 0 0 0 0 0 0 1.2791 -2.0261 1.1643 H 0 0 0 0 0 0 1.9986 -2.4289 -0.3342 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 26 37 1 0 0 0 M END > ZINC00189168 > 10_S_20_7_12_11 > 12_S_25_10_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_R_20_16_21_19 > 37.6478 > 0.000152174 > 1 > 10_S_20_7_12_11 > 12_S_25_10_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_R_20_16_21_19 > 10_S_20_7_12_11 > 12_S_25_10_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_R_20_16_21_19 > ZINC00189168-249 $$$$ ZINC00191837 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.8250 5.1086 -0.5233 C 0 0 0 0 0 0 2.6871 3.6125 -0.2224 C 0 0 1 0 0 0 3.2822 3.3796 0.6623 H 0 0 0 0 0 0 1.2250 3.1876 -0.0047 C 0 0 1 0 0 0 0.6177 3.5048 -0.8542 H 0 0 0 0 0 0 1.1571 1.6687 0.1644 C 0 0 2 0 0 0 1.6336 1.3702 1.0999 H 0 0 0 0 0 0 1.8284 0.9519 -1.0201 C 0 0 2 0 0 0 1.8962 -0.1199 -0.8223 H 0 0 0 0 0 0 3.2569 1.5019 -1.2582 C 0 0 1 0 0 0 3.6303 1.1194 -2.2108 H 0 0 0 0 0 0 3.2035 2.9000 -1.3498 O 0 0 0 0 0 0 4.1820 1.0266 -0.2429 N 0 0 0 0 0 0 5.5219 1.1885 -0.2973 C 0 0 0 0 0 0 6.1725 1.8071 -1.3908 C 0 0 0 0 0 0 7.5734 1.9543 -1.3959 C 0 0 0 0 0 0 8.3400 1.4867 -0.3120 C 0 0 0 0 0 0 7.7008 0.8718 0.7815 C 0 0 0 0 0 0 6.2994 0.7257 0.7864 C 0 0 0 0 0 0 8.4301 0.4149 1.8404 O 0 0 0 0 0 0 1.0297 1.1137 -2.1751 O 0 0 0 0 0 0 -0.2024 1.2822 0.1723 O 0 0 0 0 0 0 0.6818 3.7317 1.1757 O 0 0 0 0 0 0 2.4524 5.7077 0.3082 H 0 0 0 0 0 0 3.8688 5.3768 -0.6853 H 0 0 0 0 0 0 2.2636 5.3876 -1.4146 H 0 0 0 0 0 0 3.7942 0.8116 0.6642 H 0 0 0 0 0 0 5.6133 2.1888 -2.2321 H 0 0 0 0 0 0 8.0591 2.4315 -2.2342 H 0 0 0 0 0 0 9.4132 1.6076 -0.3306 H 0 0 0 0 0 0 5.8306 0.2490 1.6346 H 0 0 0 0 0 0 9.3602 0.5572 1.7559 H 0 0 0 0 0 0 1.3035 1.9276 -2.5793 H 0 0 0 0 0 0 -0.3890 1.0793 -0.7413 H 0 0 0 0 0 0 -0.0892 3.2043 1.3537 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 21 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC00191837 > 2_S_12_4_1_3 > 4_S_23_6_2_5 > 6_R_22_8_4_7 > 8_R_21_10_6_9 > 10_R_12_13_8_11 > 11.0828 > 6.69947e-05 > 1 > 2_S_12_4_1_3 > 4_S_23_6_2_5 > 6_R_22_8_4_7 > 8_R_21_10_6_9 > 10_R_12_13_8_11 > 2_S_12_4_1_3 > 4_S_23_6_2_5 > 6_R_22_8_4_7 > 8_R_21_10_6_9 > 10_R_12_13_8_11 > ZINC00191837-250 $$$$ ZINC00193044 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -3.9474 2.6383 -4.7151 C 0 0 0 0 0 0 -3.2096 1.3092 -4.7328 C 0 0 0 0 0 0 -2.8891 0.7180 -5.9718 C 0 0 0 0 0 0 -2.2033 -0.5097 -6.0179 C 0 0 0 0 0 0 -1.8277 -1.1656 -4.8244 C 0 0 0 0 0 0 -2.1553 -0.5703 -3.5862 C 0 0 0 0 0 0 -2.8416 0.6637 -3.5278 C 0 0 0 0 0 0 -3.1544 1.2465 -2.3522 N 0 0 0 0 0 0 -2.6198 0.8527 -1.0676 C 0 0 2 0 0 0 -2.9097 -0.1838 -0.8780 H 0 0 0 0 0 0 -3.2358 1.7935 -0.0074 C 0 0 1 0 0 0 -4.3127 1.6194 0.0200 H 0 0 0 0 0 0 -2.6200 1.5241 1.3871 C 0 0 2 0 0 0 -2.9034 2.3241 2.0733 H 0 0 0 0 0 0 -1.0823 1.4278 1.3244 C 0 0 1 0 0 0 -0.7000 1.0378 2.2692 H 0 0 0 0 0 0 -0.6261 0.5169 0.1659 C 0 0 1 0 0 0 -0.9631 -0.5030 0.3624 H 0 0 0 0 0 0 -1.2300 0.9746 -1.0373 O 0 0 0 0 0 0 0.8953 0.4752 -0.0392 C 0 0 0 0 0 0 -0.5154 2.7132 1.1409 O 0 0 0 0 0 0 -3.1520 0.3310 1.9321 O 0 0 0 0 0 0 -3.0443 3.1398 -0.3891 O 0 0 0 0 0 0 -1.1030 -2.4506 -4.8680 N 0 3 0 0 0 0 -0.8045 -2.9876 -3.8056 O 0 0 0 0 0 0 -0.8329 -2.9255 -5.9668 O 0 5 0 0 0 0 -3.3381 3.4038 -4.2334 H 0 0 0 0 0 0 -4.1819 2.9807 -5.7231 H 0 0 0 0 0 0 -4.8850 2.5452 -4.1662 H 0 0 0 0 0 0 -3.1658 1.2044 -6.8960 H 0 0 0 0 0 0 -1.9627 -0.9484 -6.9759 H 0 0 0 0 0 0 -1.8589 -1.0722 -2.6780 H 0 0 0 0 0 0 -3.4029 2.2294 -2.3721 H 0 0 0 0 0 0 1.4084 0.1729 0.8740 H 0 0 0 0 0 0 1.1521 -0.2458 -0.8156 H 0 0 0 0 0 0 1.2925 1.4397 -0.3543 H 0 0 0 0 0 0 0.3789 2.5869 0.8594 H 0 0 0 0 0 0 -4.0650 0.4813 2.1297 H 0 0 0 0 0 0 -2.1078 3.2872 -0.2903 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 22 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC00193044 > 9_S_19_8_11_10 > 11_R_23_9_13_12 > 13_S_22_11_15_14 > 15_R_21_13_17_16 > 17_S_19_15_20_18 > 6.18384 > 8.15435e-05 > 1 > 9_S_19_8_11_10 > 11_R_23_9_13_12 > 13_S_22_11_15_14 > 15_R_21_13_17_16 > 17_S_19_15_20_18 > 9_S_19_8_11_10 > 11_R_23_9_13_12 > 13_S_22_11_15_14 > 15_R_21_13_17_16 > 17_S_19_15_20_18 > ZINC00193044-251 $$$$ ZINC00202270 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.8153 0.8761 -0.5956 C 0 0 0 0 0 0 -0.6152 0.7603 -0.3096 N 0 0 2 0 0 0 -1.4636 2.1804 0.1339 S 0 0 0 0 0 0 -2.8088 1.7537 0.5380 O 0 0 0 0 0 0 -0.5940 2.9286 1.0525 O 0 0 0 0 0 0 -1.5822 3.0810 -1.4081 C 0 0 0 0 0 0 -1.1865 4.4299 -1.4685 C 0 0 0 0 0 0 -1.2647 5.1277 -2.6907 C 0 0 0 0 0 0 -1.7334 4.4773 -3.8580 C 0 0 0 0 0 0 -2.1242 3.1112 -3.7823 C 0 0 0 0 0 0 -2.0464 2.4171 -2.5574 C 0 0 0 0 0 0 -2.5912 2.4455 -4.9332 C 0 0 0 0 0 0 -2.6656 3.1374 -6.1545 C 0 0 0 0 0 0 -2.2858 4.4881 -6.2437 C 0 0 0 0 0 0 -1.8200 5.1601 -5.0984 C 0 0 0 0 0 0 -1.4616 6.4725 -5.2200 O 0 0 0 0 0 0 -3.2741 2.2791 -7.5972 S 0 0 0 0 0 0 -3.2737 3.2003 -8.7420 O 0 0 0 0 0 0 -2.6239 0.9650 -7.6771 O 0 0 0 0 0 0 -4.9121 1.9852 -7.1968 N 0 0 1 0 0 0 -5.8358 3.1202 -7.2123 C 0 0 0 0 0 0 0.9879 1.5990 -1.3935 H 0 0 0 0 0 0 1.3524 1.2082 0.2943 H 0 0 0 0 0 0 1.2173 -0.0884 -0.9063 H 0 0 0 0 0 0 -0.8102 0.0443 0.3888 H 0 0 0 0 0 0 -0.8267 4.9203 -0.5750 H 0 0 0 0 0 0 -0.9583 6.1620 -2.7099 H 0 0 0 0 0 0 -2.3376 1.3791 -2.4803 H 0 0 0 0 0 0 -2.8952 1.4086 -4.9005 H 0 0 0 0 0 0 -2.3535 5.0029 -7.1913 H 0 0 0 0 0 0 -1.1471 6.8627 -4.4203 H 0 0 0 0 0 0 -5.2442 1.2139 -7.7739 H 0 0 0 0 0 0 -5.4924 3.9019 -6.5340 H 0 0 0 0 0 0 -5.9017 3.5396 -8.2176 H 0 0 0 0 0 0 -6.8308 2.8015 -6.9013 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00202270 > -35.6016 > 0.000131235 > 1 > 2_R_3_1_25 > 20_R_17_21_32 > 2_R_3_1_25 > 20_R_17_21_32 > ZINC00202270-252 $$$$ ZINC00208972 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 6.0093 2.4186 1.9205 C 0 0 0 0 0 0 4.8392 3.1209 2.3131 O 0 0 0 0 0 0 3.6181 2.6289 1.9094 C 0 0 0 0 0 0 2.4781 3.3615 2.2926 C 0 0 0 0 0 0 1.1879 2.9345 1.9246 C 0 0 0 0 0 0 1.0159 1.7634 1.1528 C 0 0 0 0 0 0 2.1537 1.0176 0.7815 C 0 0 0 0 0 0 3.4447 1.4459 1.1497 C 0 0 0 0 0 0 -0.3203 1.2740 0.7587 C 0 0 0 0 0 0 -1.2866 1.9802 0.2751 N 0 0 0 0 0 0 -1.0795 3.2952 -0.0308 N 0 0 0 0 0 0 -1.9908 4.1609 -0.4962 C 0 0 0 0 0 0 -1.6982 5.3309 -0.7012 O 0 0 0 0 0 0 -3.1973 3.6193 -0.6718 N 0 0 0 0 0 0 -4.3627 4.2194 -1.1880 C 0 0 0 0 0 0 -5.6068 3.5505 -1.1445 C 0 0 0 0 0 0 -6.5319 4.2706 -1.7173 N 0 0 0 0 0 0 -5.8608 5.4376 -2.1280 O 0 0 0 0 0 0 -4.4977 5.3781 -1.7837 N 0 0 0 0 0 0 -5.8563 2.2963 -0.5748 N 0 0 0 0 0 0 6.1017 2.3728 0.8345 H 0 0 0 0 0 0 6.8867 2.9395 2.3036 H 0 0 0 0 0 0 6.0228 1.4070 2.3284 H 0 0 0 0 0 0 2.5979 4.2604 2.8802 H 0 0 0 0 0 0 0.3317 3.5080 2.2511 H 0 0 0 0 0 0 2.0443 0.1126 0.2009 H 0 0 0 0 0 0 4.2868 0.8478 0.8369 H 0 0 0 0 0 0 -0.4974 0.2047 0.8821 H 0 0 0 0 0 0 -0.1419 3.6464 0.1086 H 0 0 0 0 0 0 -3.2644 2.6458 -0.4304 H 0 0 0 0 0 0 -5.2426 1.9568 0.1475 H 0 0 0 0 0 0 -6.8263 2.0360 -0.4790 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00208972 > -30.4237 > 6.30249e-05 > 1 > ZINC00208972-253 $$$$ ZINC00218143 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 3.7698 1.3599 -2.3913 C 0 0 0 0 0 0 3.4199 1.7800 -0.9597 C 0 0 2 0 0 0 4.1075 2.5671 -0.6444 H 0 0 0 0 0 0 3.4760 0.6010 0.0314 C 0 0 2 0 0 0 2.8445 -0.2135 -0.3291 H 0 0 0 0 0 0 3.0123 1.0642 1.4168 C 0 0 1 0 0 0 3.7226 1.7772 1.8402 H 0 0 0 0 0 0 1.6157 1.6951 1.3301 C 0 0 1 0 0 0 1.3630 2.1598 2.2851 H 0 0 0 0 0 0 1.6432 2.8084 0.2449 C 0 0 1 0 0 0 2.3127 3.6144 0.5556 H 0 0 0 0 0 0 2.0923 2.3019 -0.9818 O 0 0 0 0 0 0 0.3352 3.4600 0.1341 N 0 0 1 0 0 0 -0.4067 2.9873 -0.9526 N 0 0 0 0 0 0 -1.4840 2.2188 -0.7549 C 0 0 0 0 0 0 -1.8265 1.8633 0.3746 O 0 0 0 0 0 0 -2.1850 1.7063 -1.9742 C 0 0 0 0 0 0 -2.7958 0.4370 -1.9648 C 0 0 0 0 0 0 -3.4634 -0.0066 -3.1214 C 0 0 0 0 0 0 -3.5058 0.8411 -4.2408 C 0 0 0 0 0 0 -2.9400 2.0633 -4.2565 N 0 0 0 0 0 0 -2.3056 2.4841 -3.1439 C 0 0 0 0 0 0 0.6666 0.6666 1.0772 O 0 0 0 0 0 0 2.9062 -0.0722 2.2488 O 0 0 0 0 0 0 4.7916 0.1290 0.2092 O 0 0 0 0 0 0 3.0887 0.5899 -2.7534 H 0 0 0 0 0 0 3.7124 2.2079 -3.0732 H 0 0 0 0 0 0 4.7828 0.9593 -2.4421 H 0 0 0 0 0 0 -0.2346 3.3639 0.9756 H 0 0 0 0 0 0 -0.0217 3.1326 -1.8754 H 0 0 0 0 0 0 -2.7507 -0.1925 -1.0873 H 0 0 0 0 0 0 -3.9368 -0.9770 -3.1502 H 0 0 0 0 0 0 -4.0094 0.5320 -5.1449 H 0 0 0 0 0 0 -1.8780 3.4748 -3.1995 H 0 0 0 0 0 0 -0.1851 1.0741 0.9287 H 0 0 0 0 0 0 2.0317 -0.4033 2.0530 H 0 0 0 0 0 0 4.7540 -0.3963 1.0011 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 M END > ZINC00218143 > 2_R_12_4_1_3 > 4_R_25_6_2_5 > 6_S_24_8_4_7 > 8_S_23_10_6_9 > 10_R_12_13_8_11 > -11.3445 > 0.000120954 > 1 > 2_R_12_4_1_3 > 4_R_25_6_2_5 > 6_S_24_8_4_7 > 8_S_23_10_6_9 > 10_R_12_13_8_11 > 13_S_14_10_29 > 2_R_12_4_1_3 > 4_R_25_6_2_5 > 6_S_24_8_4_7 > 8_S_23_10_6_9 > 10_R_12_13_8_11 > 13_S_14_10_29 > ZINC00218143-254 $$$$ ZINC00219576 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.2211 1.7702 0.7200 C 0 0 0 0 0 0 -0.2568 0.9371 0.1252 C 0 0 0 0 0 0 0.8681 1.5048 -0.5000 C 0 0 0 0 0 0 1.0355 2.9028 -0.5331 C 0 0 0 0 0 0 0.0688 3.7562 0.0678 C 0 0 0 0 0 0 -1.0569 3.1688 0.6891 C 0 0 0 0 0 0 0.1767 5.2380 0.0763 C 0 0 0 0 0 0 1.1942 5.9011 -0.3126 N 0 0 0 0 0 0 1.1161 7.3615 -0.2605 C 0 0 1 0 0 0 0.0947 7.7049 -0.4482 H 0 0 0 0 0 0 1.6037 7.9422 1.0980 C 0 0 2 0 0 0 1.3603 9.0057 1.1319 H 0 0 0 0 0 0 3.1187 7.7613 1.2929 C 0 0 2 0 0 0 3.4473 8.3346 2.1615 H 0 0 0 0 0 0 3.9030 8.2399 0.0503 C 0 0 2 0 0 0 3.8081 9.3260 -0.0041 H 0 0 0 0 0 0 3.3391 7.6454 -1.1231 O 0 0 0 0 0 0 2.0018 7.9457 -1.3872 C 0 0 2 0 0 0 1.7494 7.4770 -2.3407 H 0 0 0 0 0 0 1.7823 9.3262 -1.5520 O 0 0 0 0 0 0 5.4010 7.8924 0.1012 C 0 0 0 0 0 0 6.1302 8.7484 -0.7614 O 0 0 0 0 0 0 3.3717 6.3908 1.5657 O 0 0 0 0 0 0 0.9939 7.2998 2.2033 O 0 0 0 0 0 0 2.1410 3.4005 -1.1620 O 0 0 0 0 0 0 -2.0861 1.3366 1.2017 H 0 0 0 0 0 0 -0.3775 -0.1364 0.1467 H 0 0 0 0 0 0 1.6084 0.8657 -0.9593 H 0 0 0 0 0 0 -1.8064 3.7925 1.1551 H 0 0 0 0 0 0 -0.7024 5.7656 0.4596 H 0 0 0 0 0 0 2.3259 9.6117 -2.2730 H 0 0 0 0 0 0 5.7837 8.0271 1.1139 H 0 0 0 0 0 0 5.5635 6.8470 -0.1651 H 0 0 0 0 0 0 7.0165 8.4257 -0.8262 H 0 0 0 0 0 0 3.0005 5.9172 0.8250 H 0 0 0 0 0 0 1.6079 6.6049 2.4249 H 0 0 0 0 0 0 2.1304 4.3533 -1.1179 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 M END > ZINC00219576 > 9_S_8_18_11_10 > 11_R_24_13_9_12 > 13_R_23_15_11_14 > 15_R_17_13_21_16 > 18_S_17_20_9_19 > 34.6881 > 0.000136733 > 1 > 9_S_8_18_11_10 > 11_R_24_13_9_12 > 13_R_23_15_11_14 > 15_R_17_13_21_16 > 18_S_17_20_9_19 > 9_S_8_18_11_10 > 11_R_24_13_9_12 > 13_R_23_15_11_14 > 15_R_17_13_21_16 > 18_S_17_20_9_19 > ZINC00219576-255 $$$$ ZINC00221613 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.6506 3.3214 2.3887 C 0 0 0 0 0 0 -1.9071 2.1491 2.6900 O 0 0 0 0 0 0 -0.7895 1.8798 1.9284 C 0 0 0 0 0 0 -0.3048 2.7061 0.8854 C 0 0 0 0 0 0 0.8481 2.3361 0.1629 C 0 0 0 0 0 0 1.5315 1.1384 0.4623 C 0 0 0 0 0 0 1.0597 0.3267 1.5182 C 0 0 0 0 0 0 -0.0943 0.6942 2.2306 C 0 0 0 0 0 0 -0.5638 -0.0993 3.2309 O 0 0 0 0 0 0 2.7375 0.7869 -0.3133 C 0 0 0 0 0 0 3.0466 -0.3825 -0.7610 N 0 0 0 0 0 0 2.1693 -1.4122 -0.6394 N 0 0 0 0 0 0 2.4293 -2.6865 -0.9634 C 0 0 0 0 0 0 3.5018 -3.0643 -1.4311 O 0 0 0 0 0 0 1.3020 -3.6929 -0.7293 C 0 0 0 0 0 0 0.2726 -3.1028 0.0685 O 0 0 0 0 0 0 -0.8314 -3.8647 0.2760 C 0 0 0 0 0 0 -1.9493 -3.4186 1.0242 C 0 0 0 0 0 0 -2.8695 -4.3458 1.0360 N 0 0 0 0 0 0 -2.3192 -5.4043 0.2863 O 0 0 0 0 0 0 -1.0337 -5.0749 -0.1821 N 0 0 0 0 0 0 -2.1067 -2.1884 1.6687 N 0 0 0 0 0 0 -3.0337 3.2996 1.3674 H 0 0 0 0 0 0 -3.5070 3.3876 3.0597 H 0 0 0 0 0 0 -2.0510 4.2215 2.5308 H 0 0 0 0 0 0 -0.7994 3.6274 0.6186 H 0 0 0 0 0 0 1.2014 2.9771 -0.6329 H 0 0 0 0 0 0 1.5869 -0.5745 1.7981 H 0 0 0 0 0 0 -1.2894 0.3493 3.6489 H 0 0 0 0 0 0 3.4278 1.6019 -0.5345 H 0 0 0 0 0 0 1.2624 -1.1926 -0.2528 H 0 0 0 0 0 0 0.9144 -4.0002 -1.7021 H 0 0 0 0 0 0 1.7108 -4.5747 -0.2332 H 0 0 0 0 0 0 -1.2780 -1.6642 1.9287 H 0 0 0 0 0 0 -2.8705 -2.1197 2.3214 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC00221613 > 3.11327 > 0.000170842 > 1 > ZINC00221613-256 $$$$ ZINC00221736 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.2495 5.5243 0.7637 C 0 0 0 0 0 0 -0.1046 4.0659 0.3557 C 0 0 0 0 0 0 -0.8712 3.1034 1.0461 C 0 0 0 0 0 0 -0.7598 1.7367 0.7358 C 0 0 0 0 0 0 0.1278 1.3051 -0.2733 C 0 0 0 0 0 0 0.8924 2.2652 -0.9628 C 0 0 0 0 0 0 0.7859 3.6448 -0.6724 C 0 0 0 0 0 0 1.6135 4.5880 -1.4525 N 0 3 0 0 0 0 1.1496 5.6859 -1.7409 O 0 0 0 0 0 0 2.7242 4.2065 -1.8081 O 0 5 0 0 0 0 0.2767 0.0058 -0.6075 N 0 0 0 0 0 0 -0.3965 -1.0829 0.0759 C 0 0 1 0 0 0 -1.4678 -0.8734 0.1306 H 0 0 0 0 0 0 -0.1422 -2.3973 -0.6497 C 0 0 1 0 0 0 0.9112 -2.4689 -0.9286 H 0 0 0 0 0 0 -0.4712 -3.4022 0.4430 C 0 0 1 0 0 0 0.0661 -4.3414 0.3054 H 0 0 0 0 0 0 -0.0376 -2.6677 1.7289 C 0 0 1 0 0 0 0.9632 -3.0113 1.9952 H 0 0 0 0 0 0 0.0676 -1.2865 1.3650 O 0 0 0 0 0 0 -0.9843 -2.8409 2.9307 C 0 0 0 0 0 0 -0.3134 -2.5290 4.1391 O 0 0 0 0 0 0 -1.8626 -3.6531 0.3536 O 0 0 0 0 0 0 -1.0045 -2.5511 -1.7651 O 0 0 0 0 0 0 -0.8017 6.0799 0.0049 H 0 0 0 0 0 0 -0.7872 5.6238 1.7070 H 0 0 0 0 0 0 0.7271 5.9918 0.8940 H 0 0 0 0 0 0 -1.5482 3.4057 1.8322 H 0 0 0 0 0 0 -1.3515 1.0322 1.3018 H 0 0 0 0 0 0 1.5727 1.9530 -1.7417 H 0 0 0 0 0 0 1.1421 -0.2388 -1.0662 H 0 0 0 0 0 0 -1.8752 -2.2233 2.8115 H 0 0 0 0 0 0 -1.3190 -3.8773 2.9942 H 0 0 0 0 0 0 -0.9401 -2.5516 4.8458 H 0 0 0 0 0 0 -2.0435 -3.4751 -0.5691 H 0 0 0 0 0 0 -0.9599 -1.7395 -2.2537 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00221736 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 31.4579 > 8.65811e-05 > 1 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > ZINC00221736-257 $$$$ ZINC00236576 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.2833 1.4004 -0.1009 C 0 0 0 0 0 0 5.6838 1.3220 0.0041 C 0 0 0 0 0 0 6.2911 0.8965 1.2012 C 0 0 0 0 0 0 5.4828 0.5367 2.3087 C 0 0 0 0 0 0 4.0777 0.6312 2.1956 C 0 0 0 0 0 0 3.4671 1.0573 1.0000 C 0 0 0 0 0 0 2.1205 1.1208 0.9566 N 0 0 0 0 0 0 1.3667 1.6764 -0.1546 C 0 0 1 0 0 0 1.7134 1.2008 -1.0758 H 0 0 0 0 0 0 -0.1294 1.3708 0.0789 C 0 0 1 0 0 0 -0.4427 1.8125 1.0268 H 0 0 0 0 0 0 -0.9350 1.9686 -1.0928 C 0 0 2 0 0 0 -0.6941 1.4481 -2.0217 H 0 0 0 0 0 0 -0.6185 3.4631 -1.2209 C 0 0 1 0 0 0 -0.9609 3.9940 -0.3300 H 0 0 0 0 0 0 0.9014 3.6519 -1.3618 C 0 0 0 0 0 0 1.5501 3.0549 -0.2422 O 0 0 0 0 0 0 -1.3055 3.9696 -2.3529 O 0 0 0 0 0 0 -2.3275 1.9013 -0.8620 O 0 0 0 0 0 0 -0.2910 -0.0299 0.1179 O 0 0 0 0 0 0 6.0561 0.0735 3.5814 N 0 3 0 0 0 0 5.5614 0.5159 4.6134 O 0 0 0 0 0 0 6.9470 -0.7676 3.5532 O 0 5 0 0 0 0 8.0189 0.8748 1.2664 Cl 0 0 0 0 0 0 3.8582 1.7445 -1.0318 H 0 0 0 0 0 0 6.3003 1.6009 -0.8379 H 0 0 0 0 0 0 3.4737 0.3599 3.0496 H 0 0 0 0 0 0 1.6395 1.1482 1.8465 H 0 0 0 0 0 0 1.1527 4.7124 -1.3891 H 0 0 0 0 0 0 1.2719 3.2105 -2.2888 H 0 0 0 0 0 0 -1.1852 4.9077 -2.3818 H 0 0 0 0 0 0 -2.7128 2.4307 -1.5483 H 0 0 0 0 0 0 0.4928 -0.3757 0.5196 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC00236576 > 8_R_17_7_10_9 > 10_R_20_8_12_11 > 12_S_19_10_14_13 > 14_R_18_12_16_15 > 14.1466 > 0.000114559 > 1 > 8_R_17_7_10_9 > 10_R_20_8_12_11 > 12_S_19_10_14_13 > 14_R_18_12_16_15 > 8_R_17_7_10_9 > 10_R_20_8_12_11 > 12_S_19_10_14_13 > 14_R_18_12_16_15 > ZINC00236576-258 $$$$ ZINC00236578 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.9937 6.7834 -1.6782 C 0 0 0 0 0 0 -1.3498 5.5570 -1.0873 C 0 0 0 0 0 0 -2.0574 5.5330 0.1367 C 0 0 0 0 0 0 -2.3994 6.7525 0.7553 C 0 0 0 0 0 0 -2.0479 7.9917 0.1717 C 0 0 0 0 0 0 -1.3411 7.9954 -1.0526 C 0 0 0 0 0 0 -2.4150 9.2599 0.8315 N 0 3 0 0 0 0 -2.0809 10.3104 0.2930 O 0 0 0 0 0 0 -3.0387 9.2051 1.8867 O 0 5 0 0 0 0 -2.4231 4.3846 0.7424 N 0 0 0 0 0 0 -1.9189 3.0756 0.3659 C 0 0 2 0 0 0 -2.0635 2.9288 -0.7065 H 0 0 0 0 0 0 -2.6452 1.9651 1.1485 C 0 0 1 0 0 0 -3.4015 1.5254 0.4952 H 0 0 0 0 0 0 -1.5437 0.9463 1.4612 C 0 0 1 0 0 0 -1.7624 -0.0369 1.0415 H 0 0 0 0 0 0 -0.2730 1.5580 0.8560 C 0 0 2 0 0 0 0.5588 1.4878 1.5585 H 0 0 0 0 0 0 -0.5717 2.9376 0.6656 O 0 0 0 0 0 0 0.1787 0.9097 -0.4735 C 0 0 2 0 0 0 0.5177 -0.1059 -0.2613 H 0 0 0 0 0 0 1.3097 1.6652 -1.1864 C 0 0 0 0 0 0 1.4971 1.0762 -2.4676 O 0 0 0 0 0 0 -0.8632 0.8030 -1.4221 O 0 0 0 0 0 0 -1.4528 0.8439 2.8677 O 0 0 0 0 0 0 -3.2770 2.4557 2.3372 O 0 0 0 0 0 0 -0.4514 6.7932 -2.6126 H 0 0 0 0 0 0 -1.0622 4.6443 -1.5873 H 0 0 0 0 0 0 -2.9405 6.7468 1.6904 H 0 0 0 0 0 0 -1.0625 8.9319 -1.5150 H 0 0 0 0 0 0 -2.6256 4.4421 1.7324 H 0 0 0 0 0 0 1.0586 2.7204 -1.3100 H 0 0 0 0 0 0 2.2308 1.6170 -0.6033 H 0 0 0 0 0 0 2.2344 1.4970 -2.8878 H 0 0 0 0 0 0 -0.3823 0.6991 -2.2415 H 0 0 0 0 0 0 -2.1031 1.4920 3.1466 H 0 0 0 0 0 0 -4.0102 2.9804 2.0477 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00236578 > 11_S_19_10_13_12 > 13_R_26_11_15_14 > 15_R_25_13_17_16 > 17_R_19_15_20_18 > 20_S_24_17_22_21 > 19.2543 > 4.56393e-05 > 1 > 11_S_19_10_13_12 > 13_R_26_11_15_14 > 15_R_25_13_17_16 > 17_R_19_15_20_18 > 20_S_24_17_22_21 > 11_S_19_10_13_12 > 13_R_26_11_15_14 > 15_R_25_13_17_16 > 17_R_19_15_20_18 > 20_S_24_17_22_21 > ZINC00236578-259 $$$$ ZINC00236579 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.8039 2.6050 3.4320 C 0 0 0 0 0 0 -2.1732 1.2604 2.8260 C 0 0 0 0 0 0 -3.3529 0.6180 3.2536 C 0 0 0 0 0 0 -3.7267 -0.6223 2.7048 C 0 0 0 0 0 0 -2.9258 -1.2398 1.7188 C 0 0 0 0 0 0 -1.7439 -0.5922 1.2952 C 0 0 0 0 0 0 -1.3584 0.6541 1.8394 C 0 0 0 0 0 0 -0.2348 1.2884 1.4426 N 0 0 0 0 0 0 0.4728 0.9893 0.2068 C 0 0 2 0 0 0 0.7899 -0.0551 0.2317 H 0 0 0 0 0 0 1.6819 1.9386 0.0418 C 0 0 1 0 0 0 2.6028 1.3538 0.0015 H 0 0 0 0 0 0 1.4091 2.6221 -1.2973 C 0 0 1 0 0 0 1.9041 2.0916 -2.1122 H 0 0 0 0 0 0 -0.1124 2.5055 -1.4228 C 0 0 2 0 0 0 -0.6028 3.2371 -0.7768 H 0 0 0 0 0 0 -0.3256 1.1952 -0.9117 O 0 0 0 0 0 0 -0.6266 2.6051 -2.8671 C 0 0 0 0 0 0 -2.0298 2.7979 -2.8809 O 0 0 0 0 0 0 1.8683 3.9522 -1.1945 O 0 0 0 0 0 0 1.7714 2.9059 1.0941 O 0 0 0 0 0 0 -3.3146 -2.5410 1.1407 N 0 3 0 0 0 0 -2.5547 -3.0712 0.3361 O 0 0 0 0 0 0 -4.3769 -3.0393 1.5001 O 0 5 0 0 0 0 -1.7846 3.3759 2.6609 H 0 0 0 0 0 0 -2.5224 2.9117 4.1924 H 0 0 0 0 0 0 -0.8213 2.5553 3.9019 H 0 0 0 0 0 0 -3.9825 1.0747 4.0035 H 0 0 0 0 0 0 -4.6356 -1.1005 3.0417 H 0 0 0 0 0 0 -1.1448 -1.0659 0.5331 H 0 0 0 0 0 0 -0.1976 2.2719 1.6795 H 0 0 0 0 0 0 -0.1639 3.4614 -3.3603 H 0 0 0 0 0 0 -0.3569 1.7162 -3.4383 H 0 0 0 0 0 0 -2.3284 2.8060 -3.7772 H 0 0 0 0 0 0 1.9004 4.0810 -0.2460 H 0 0 0 0 0 0 1.8385 2.4092 1.8991 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC00236579 > 9_S_17_8_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_R_17_13_18_16 > 14.9094 > 0.000106463 > 1 > 9_S_17_8_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_R_17_13_18_16 > 9_S_17_8_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_R_17_13_18_16 > ZINC00236579-260 $$$$ ZINC00236587 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.2842 -0.5332 0.5699 C 0 0 0 0 0 0 2.3048 0.8574 -0.0444 C 0 0 0 0 0 0 3.5114 1.3454 -0.5860 C 0 0 0 0 0 0 3.5661 2.6275 -1.1619 C 0 0 0 0 0 0 2.4140 3.4431 -1.2049 C 0 0 0 0 0 0 1.2069 2.9491 -0.6628 C 0 0 0 0 0 0 1.1390 1.6610 -0.0809 C 0 0 0 0 0 0 -0.0075 1.1670 0.4366 N 0 0 0 0 0 0 -1.3001 1.8108 0.2856 C 0 0 2 0 0 0 -1.2141 2.8351 0.6596 H 0 0 0 0 0 0 -2.3367 1.0162 1.0969 C 0 0 2 0 0 0 -2.3510 -0.0128 0.7321 H 0 0 0 0 0 0 -3.7294 1.6545 0.9306 C 0 0 2 0 0 0 -4.4813 0.9705 1.3285 H 0 0 0 0 0 0 -4.0534 1.9728 -0.5415 C 0 0 2 0 0 0 -4.3264 1.0588 -1.0709 H 0 0 0 0 0 0 -2.8540 2.6476 -1.2512 C 0 0 1 0 0 0 -2.6874 3.6423 -0.8312 H 0 0 0 0 0 0 -1.7074 1.8249 -1.0393 O 0 0 0 0 0 0 -3.0536 2.7699 -2.7704 C 0 0 0 0 0 0 -2.0884 3.6529 -3.3161 O 0 0 0 0 0 0 -5.1588 2.8451 -0.4744 O 0 0 0 0 0 0 -3.7811 2.8335 1.7216 O 0 0 0 0 0 0 -1.9839 1.0498 2.4655 O 0 0 0 0 0 0 2.4711 4.7906 -1.8039 N 0 3 0 0 0 0 1.5107 5.5378 -1.6511 O 0 0 0 0 0 0 3.4881 5.1074 -2.4139 O 0 5 0 0 0 0 1.6178 -1.1876 0.0074 H 0 0 0 0 0 0 3.2763 -0.9852 0.5675 H 0 0 0 0 0 0 1.9424 -0.4890 1.6045 H 0 0 0 0 0 0 4.4055 0.7389 -0.5641 H 0 0 0 0 0 0 4.4989 2.9877 -1.5723 H 0 0 0 0 0 0 0.3296 3.5759 -0.7240 H 0 0 0 0 0 0 -0.0356 0.1609 0.5110 H 0 0 0 0 0 0 -2.9957 1.7936 -3.2528 H 0 0 0 0 0 0 -4.0434 3.1780 -2.9812 H 0 0 0 0 0 0 -2.2447 3.7424 -4.2436 H 0 0 0 0 0 0 -5.0056 3.3230 0.3403 H 0 0 0 0 0 0 -3.3038 2.5920 2.5114 H 0 0 0 0 0 0 -1.0353 1.1030 2.4789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC00236587 > 9_S_19_8_11_10 > 11_S_24_9_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 13.2107 > 0.00010392 > 1 > 9_S_19_8_11_10 > 11_S_24_9_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 9_S_19_8_11_10 > 11_S_24_9_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC00236587-261 $$$$ ZINC00236589 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.0359 -0.4447 1.1525 C 0 0 0 0 0 0 1.8593 0.0204 0.2839 C 0 0 1 0 0 0 2.0126 -0.3649 -0.7260 H 0 0 0 0 0 0 0.4817 -0.4479 0.7956 C 0 0 2 0 0 0 0.4227 -1.5368 0.7474 H 0 0 0 0 0 0 -0.6268 0.1625 -0.0772 C 0 0 2 0 0 0 -0.5861 -0.2813 -1.0733 H 0 0 0 0 0 0 -0.4750 1.6914 -0.1966 C 0 0 2 0 0 0 -1.1740 2.0745 -0.9426 H 0 0 0 0 0 0 0.9615 2.0309 -0.6513 C 0 0 2 0 0 0 1.1429 1.6793 -1.6698 H 0 0 0 0 0 0 1.8743 1.4434 0.2295 O 0 0 0 0 0 0 1.0792 3.4714 -0.6420 N 0 0 0 0 0 0 2.1903 4.1517 -0.9826 C 0 0 0 0 0 0 2.2319 5.5363 -0.7311 C 0 0 0 0 0 0 3.3716 6.2860 -1.0747 C 0 0 0 0 0 0 4.4877 5.6624 -1.6660 C 0 0 0 0 0 0 4.4645 4.2659 -1.9106 C 0 0 0 0 0 0 3.3086 3.5274 -1.5765 C 0 0 0 0 0 0 5.6039 3.5528 -2.5073 N 0 3 0 0 0 0 5.3539 2.7121 -3.3660 O 0 0 0 0 0 0 6.7304 3.7841 -2.0836 O 0 5 0 0 0 0 5.8321 6.6589 -2.1020 Cl 0 0 0 0 0 0 -0.7571 2.3216 1.0417 O 0 0 0 0 0 0 -1.8798 -0.1344 0.5000 O 0 0 0 0 0 0 0.3175 -0.0601 2.1555 O 0 0 0 0 0 0 3.0500 -1.5302 1.2529 H 0 0 0 0 0 0 3.9829 -0.1420 0.7051 H 0 0 0 0 0 0 2.9989 -0.0088 2.1509 H 0 0 0 0 0 0 0.4400 3.8971 0.0237 H 0 0 0 0 0 0 1.3877 6.0378 -0.2794 H 0 0 0 0 0 0 3.3891 7.3499 -0.8890 H 0 0 0 0 0 0 3.3103 2.4655 -1.7699 H 0 0 0 0 0 0 -0.2129 1.8579 1.6744 H 0 0 0 0 0 0 -1.8784 0.3318 1.3281 H 0 0 0 0 0 0 1.0430 -0.4162 2.6475 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00236589 > 2_S_12_4_1_3 > 4_R_26_6_2_5 > 6_R_25_8_4_7 > 8_R_24_10_6_9 > 10_S_12_13_8_11 > 6.33271 > 9.85121e-05 > 1 > 2_S_12_4_1_3 > 4_R_26_6_2_5 > 6_R_25_8_4_7 > 8_R_24_10_6_9 > 10_S_12_13_8_11 > 2_S_12_4_1_3 > 4_R_26_6_2_5 > 6_R_25_8_4_7 > 8_R_24_10_6_9 > 10_S_12_13_8_11 > ZINC00236589-262 $$$$ ZINC00236594 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -3.0292 -1.4170 1.9672 C 0 0 0 0 0 0 -1.8535 -0.8094 1.4892 C 0 0 0 0 0 0 -1.4588 0.4588 1.9722 C 0 0 0 0 0 0 -2.2565 1.1056 2.9373 C 0 0 0 0 0 0 -3.4401 0.5061 3.4264 C 0 0 0 0 0 0 -3.8189 -0.7631 2.9317 C 0 0 0 0 0 0 -4.2652 1.1953 4.4375 N 0 3 0 0 0 0 -3.8941 2.2930 4.8406 O 0 0 0 0 0 0 -5.2850 0.6371 4.8301 O 0 5 0 0 0 0 -0.3402 1.0787 1.5469 N 0 0 0 0 0 0 0.4505 0.6694 0.4106 C 0 0 2 0 0 0 0.7778 -0.3600 0.5714 H 0 0 0 0 0 0 1.6713 1.6254 0.3499 C 0 0 1 0 0 0 2.3253 1.3928 1.1925 H 0 0 0 0 0 0 2.4538 1.4362 -0.9580 C 0 0 1 0 0 0 2.9885 0.4848 -0.9298 H 0 0 0 0 0 0 1.5176 1.4689 -2.1656 C 0 0 2 0 0 0 1.0504 2.4519 -2.2579 H 0 0 0 0 0 0 0.4234 0.4137 -1.9615 C 0 0 0 0 0 0 -0.2888 0.7405 -0.7756 O 0 0 0 0 0 0 2.2923 1.2113 -3.3238 O 0 0 0 0 0 0 3.3789 2.4972 -1.1192 O 0 0 0 0 0 0 1.3014 2.9854 0.4746 O 0 0 0 0 0 0 -3.3267 -2.3847 1.5902 H 0 0 0 0 0 0 -1.2707 -1.3270 0.7423 H 0 0 0 0 0 0 -1.9613 2.0750 3.3125 H 0 0 0 0 0 0 -4.7207 -1.2379 3.2917 H 0 0 0 0 0 0 -0.2477 2.0776 1.7129 H 0 0 0 0 0 0 -0.2735 0.4190 -2.7999 H 0 0 0 0 0 0 0.8393 -0.5928 -1.8907 H 0 0 0 0 0 0 1.7251 1.2804 -4.0786 H 0 0 0 0 0 0 3.6662 2.4244 -2.0231 H 0 0 0 0 0 0 2.0394 3.4478 0.0880 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00236594 > 11_S_20_10_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > 9.83646 > 8.42763e-05 > 1 > 11_S_20_10_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > 11_S_20_10_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > ZINC00236594-263 $$$$ ZINC00241233 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 10.0495 1.1915 2.7937 C 0 0 0 0 0 0 10.1077 2.2831 1.8872 O 0 0 0 0 0 0 8.9339 2.9322 1.5751 C 0 0 0 0 0 0 9.0197 4.0013 0.6633 C 0 0 0 0 0 0 7.8715 4.7221 0.2849 C 0 0 0 0 0 0 6.6100 4.3868 0.8156 C 0 0 0 0 0 0 6.5170 3.3142 1.7315 C 0 0 0 0 0 0 7.6666 2.5929 2.1080 C 0 0 0 0 0 0 5.5398 5.1078 0.4233 N 0 0 0 0 0 0 4.1717 4.7977 0.7865 C 0 0 1 0 0 0 4.1047 4.6569 1.8680 H 0 0 0 0 0 0 3.2452 5.9213 0.3375 C 0 0 1 0 0 0 3.5190 6.2440 -0.6700 H 0 0 0 0 0 0 1.9114 5.2057 0.3435 C 0 0 2 0 0 0 1.5159 5.1188 1.3579 H 0 0 0 0 0 0 2.3191 3.8335 -0.2097 C 0 0 1 0 0 0 2.2776 3.8638 -1.3001 H 0 0 0 0 0 0 3.6925 3.6518 0.1573 O 0 0 0 0 0 0 1.4984 2.6401 0.3080 C 0 0 1 0 0 0 0.4342 2.8602 0.1999 H 0 0 0 0 0 0 1.8224 1.3270 -0.4185 C 0 0 0 0 0 0 1.1444 0.3110 0.2860 O 0 0 0 0 0 0 1.7964 2.4421 1.6821 O 0 0 0 0 0 0 1.0231 5.9177 -0.4922 O 0 0 0 0 0 0 3.2307 6.9929 1.2494 O 0 0 0 0 0 0 9.6838 1.5050 3.7724 H 0 0 0 0 0 0 9.4180 0.3885 2.4110 H 0 0 0 0 0 0 11.0513 0.7848 2.9316 H 0 0 0 0 0 0 9.9806 4.2696 0.2497 H 0 0 0 0 0 0 7.9769 5.5368 -0.4160 H 0 0 0 0 0 0 5.5697 3.0178 2.1537 H 0 0 0 0 0 0 7.5474 1.7804 2.8076 H 0 0 0 0 0 0 5.6569 5.6608 -0.4136 H 0 0 0 0 0 0 2.8945 1.1240 -0.4091 H 0 0 0 0 0 0 1.4984 1.3517 -1.4599 H 0 0 0 0 0 0 1.0963 0.6309 1.1826 H 0 0 0 0 0 0 2.7424 2.3934 1.7346 H 0 0 0 0 0 0 0.9950 6.8012 -0.1482 H 0 0 0 0 0 0 4.1338 7.1980 1.4480 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC00241233 > 10_R_18_9_12_11 > 12_R_25_10_14_13 > 14_S_24_12_16_15 > 16_S_18_14_19_17 > 19_R_23_16_21_20 > 17.5097 > 9.59795e-05 > 1 > 10_R_18_9_12_11 > 12_R_25_10_14_13 > 14_S_24_12_16_15 > 16_S_18_14_19_17 > 19_R_23_16_21_20 > 10_R_18_9_12_11 > 12_R_25_10_14_13 > 14_S_24_12_16_15 > 16_S_18_14_19_17 > 19_R_23_16_21_20 > ZINC00241233-264 $$$$ ZINC00243722 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 5.7503 6.1889 2.3729 C 0 0 0 0 0 0 4.5197 5.4578 1.8673 C 0 0 0 0 0 0 4.5810 4.0658 1.6532 C 0 0 0 0 0 0 3.4555 3.3641 1.1837 C 0 0 0 0 0 0 2.2477 4.0472 0.9198 C 0 0 0 0 0 0 2.1906 5.4404 1.1303 C 0 0 0 0 0 0 3.3149 6.1505 1.6032 C 0 0 0 0 0 0 3.2136 7.6500 1.8201 C 0 0 0 0 0 0 1.1395 3.4228 0.4685 N 0 0 0 0 0 0 1.0459 1.9903 0.2325 C 0 0 1 0 0 0 1.4079 1.5079 1.1432 H 0 0 0 0 0 0 -0.4163 1.5569 -0.0153 C 0 0 1 0 0 0 -1.0471 2.0137 0.7500 H 0 0 0 0 0 0 -0.8934 1.9691 -1.4228 C 0 0 1 0 0 0 -1.0800 3.0437 -1.4490 H 0 0 0 0 0 0 0.1143 1.5998 -2.5230 C 0 0 1 0 0 0 -0.1683 2.1146 -3.4427 H 0 0 0 0 0 0 1.5477 2.0204 -2.1366 C 0 0 1 0 0 0 1.5915 3.1110 -2.1409 H 0 0 0 0 0 0 1.8434 1.5394 -0.8234 O 0 0 0 0 0 0 2.6158 1.4825 -3.1055 C 0 0 0 0 0 0 3.7683 2.3064 -3.0843 O 0 0 0 0 0 0 0.0076 0.2113 -2.7910 O 0 0 0 0 0 0 -2.1002 1.2576 -1.6434 O 0 0 0 0 0 0 -0.5559 0.1569 0.1170 O 0 0 0 0 0 0 5.5414 6.6750 3.3260 H 0 0 0 0 0 0 6.5860 5.5049 2.5230 H 0 0 0 0 0 0 6.0648 6.9475 1.6561 H 0 0 0 0 0 0 5.4955 3.5230 1.8418 H 0 0 0 0 0 0 3.5456 2.3014 1.0155 H 0 0 0 0 0 0 1.2740 5.9764 0.9340 H 0 0 0 0 0 0 3.4130 7.8990 2.8626 H 0 0 0 0 0 0 3.9345 8.1753 1.1934 H 0 0 0 0 0 0 2.2202 8.0243 1.5717 H 0 0 0 0 0 0 0.4317 4.0079 0.0546 H 0 0 0 0 0 0 2.8716 0.4519 -2.8556 H 0 0 0 0 0 0 2.2307 1.4749 -4.1260 H 0 0 0 0 0 0 4.4873 1.8282 -3.4678 H 0 0 0 0 0 0 -0.9306 0.0539 -2.8248 H 0 0 0 0 0 0 -2.0604 0.5617 -0.9875 H 0 0 0 0 0 0 0.0907 -0.2155 -0.4770 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00243722 > 10_R_20_9_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 19.4283 > 8.67312e-05 > 1 > 10_R_20_9_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 10_R_20_9_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > ZINC00243722-265 $$$$ ZINC00243920 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.3859 -3.3706 -6.0672 C 0 0 0 0 0 0 2.2659 -2.5338 -4.8024 C 0 0 0 0 0 0 1.8805 -1.1828 -4.9331 C 0 0 0 0 0 0 1.7248 -0.3657 -3.7995 C 0 0 0 0 0 0 1.9496 -0.8888 -2.5079 C 0 0 0 0 0 0 2.3408 -2.2349 -2.3776 C 0 0 0 0 0 0 2.5113 -3.0693 -3.5061 C 0 0 0 0 0 0 2.9330 -4.4677 -3.2833 N 0 3 0 0 0 0 2.5206 -5.0288 -2.2732 O 0 0 0 0 0 0 3.6948 -4.9926 -4.0881 O 0 5 0 0 0 0 1.8072 -0.1510 -1.3863 N 0 0 0 0 0 0 1.5253 1.2737 -1.3757 C 0 0 1 0 0 0 0.6688 1.4566 -2.0298 H 0 0 0 0 0 0 1.2021 1.6877 0.0726 C 0 0 1 0 0 0 2.0585 1.4494 0.7061 H 0 0 0 0 0 0 0.9048 3.2037 0.1002 C 0 0 2 0 0 0 -0.0571 3.4067 -0.3734 H 0 0 0 0 0 0 2.0219 3.9981 -0.5999 C 0 0 2 0 0 0 1.7130 5.0384 -0.7187 H 0 0 0 0 0 0 2.3656 3.3974 -1.9716 C 0 0 0 0 0 0 2.6255 2.0041 -1.8145 O 0 0 0 0 0 0 3.1999 3.9821 0.1917 O 0 0 0 0 0 0 0.9044 3.6918 1.4259 O 0 0 0 0 0 0 0.0736 0.9601 0.5004 O 0 0 0 0 0 0 3.4342 -3.5609 -6.3006 H 0 0 0 0 0 0 1.8774 -4.3284 -5.9513 H 0 0 0 0 0 0 1.9400 -2.8659 -6.9246 H 0 0 0 0 0 0 1.6984 -0.7603 -5.9108 H 0 0 0 0 0 0 1.4386 0.6646 -3.9473 H 0 0 0 0 0 0 2.5207 -2.6513 -1.3970 H 0 0 0 0 0 0 2.2497 -0.5079 -0.5497 H 0 0 0 0 0 0 1.5441 3.5452 -2.6748 H 0 0 0 0 0 0 3.2400 3.8868 -2.4025 H 0 0 0 0 0 0 3.6761 3.1954 -0.0438 H 0 0 0 0 0 0 1.8148 3.9142 1.5954 H 0 0 0 0 0 0 0.1197 0.1195 0.0667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00243920 > 12_R_21_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_22_16_20_19 > 22.6361 > 7.01707e-05 > 1 > 12_R_21_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_22_16_20_19 > 12_R_21_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_22_16_20_19 > ZINC00243920-266 $$$$ ZINC00243922 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -3.3126 -5.2288 1.7278 C 0 0 0 0 0 0 -2.7362 -3.9971 1.0458 C 0 0 0 0 0 0 -1.6626 -3.3309 1.6738 C 0 0 0 0 0 0 -1.1056 -2.1705 1.1079 C 0 0 0 0 0 0 -1.6175 -1.6508 -0.1006 C 0 0 0 0 0 0 -2.6841 -2.3193 -0.7310 C 0 0 0 0 0 0 -3.2511 -3.4922 -0.1818 C 0 0 0 0 0 0 -4.3619 -4.1380 -0.9112 N 0 3 0 0 0 0 -4.4370 -5.3619 -0.9144 O 0 0 0 0 0 0 -5.1429 -3.4084 -1.5138 O 0 5 0 0 0 0 -1.1239 -0.5372 -0.6817 N 0 0 0 0 0 0 0.0378 0.1827 -0.1944 C 0 0 2 0 0 0 -0.0717 0.3820 0.8749 H 0 0 0 0 0 0 0.2102 1.4848 -0.9663 C 0 0 2 0 0 0 0.0562 1.3091 -2.0330 H 0 0 0 0 0 0 1.6716 1.7941 -0.6877 C 0 0 2 0 0 0 2.1198 2.4122 -1.4673 H 0 0 0 0 0 0 2.3134 0.3972 -0.5750 C 0 0 1 0 0 0 2.9921 0.3511 0.2783 H 0 0 0 0 0 0 1.2215 -0.5112 -0.3881 O 0 0 0 0 0 0 3.0369 -0.0622 -1.8593 C 0 0 2 0 0 0 2.3444 -0.0520 -2.7024 H 0 0 0 0 0 0 3.6611 -1.4603 -1.7290 C 0 0 0 0 0 0 4.4894 -1.6969 -2.8618 O 0 0 0 0 0 0 4.1287 0.7671 -2.1783 O 0 0 0 0 0 0 1.7060 2.5001 0.5402 O 0 0 0 0 0 0 -0.6383 2.5045 -0.4655 O 0 0 0 0 0 0 -3.0248 -6.1327 1.1898 H 0 0 0 0 0 0 -2.9538 -5.3228 2.7531 H 0 0 0 0 0 0 -4.4015 -5.1802 1.7662 H 0 0 0 0 0 0 -1.2560 -3.7052 2.6024 H 0 0 0 0 0 0 -0.2789 -1.6979 1.6176 H 0 0 0 0 0 0 -3.0861 -1.9378 -1.6584 H 0 0 0 0 0 0 -1.3613 -0.3838 -1.6511 H 0 0 0 0 0 0 4.2618 -1.5324 -0.8203 H 0 0 0 0 0 0 2.8821 -2.2219 -1.6624 H 0 0 0 0 0 0 4.8496 -2.5702 -2.7939 H 0 0 0 0 0 0 4.6816 0.1939 -2.7057 H 0 0 0 0 0 0 0.8690 2.9598 0.5416 H 0 0 0 0 0 0 -1.5019 2.1237 -0.3797 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 25 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 27 40 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00243922 > 12_S_20_11_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_S_20_16_21_19 > 21_S_25_18_23_22 > 29.9461 > 8.64651e-05 > 1 > 12_S_20_11_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_S_20_16_21_19 > 21_S_25_18_23_22 > 12_S_20_11_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_S_20_16_21_19 > 21_S_25_18_23_22 > ZINC00243922-267 $$$$ ZINC00246231 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.4605 8.7035 4.5830 C 0 0 0 0 0 0 -0.6343 7.2990 4.0434 C 0 0 0 0 0 0 -1.3583 6.3400 4.7790 C 0 0 0 0 0 0 -1.5184 5.0347 4.2750 C 0 0 0 0 0 0 -0.9539 4.6692 3.0352 C 0 0 0 0 0 0 -0.2292 5.6365 2.3001 C 0 0 0 0 0 0 -0.0707 6.9423 2.8024 C 0 0 0 0 0 0 -1.1328 3.4039 2.6013 N 0 0 0 0 0 0 -0.6358 2.9113 1.3282 C 0 0 1 0 0 0 0.4214 3.1798 1.2521 H 0 0 0 0 0 0 -0.8186 1.3853 1.2987 C 0 0 1 0 0 0 -1.8819 1.1613 1.4065 H 0 0 0 0 0 0 -0.2948 0.8201 -0.0354 C 0 0 1 0 0 0 -0.5941 -0.2253 -0.1211 H 0 0 0 0 0 0 -0.8112 1.6185 -1.2509 C 0 0 2 0 0 0 -0.1944 1.3810 -2.1193 H 0 0 0 0 0 0 -0.7509 3.1498 -1.0059 C 0 0 2 0 0 0 0.3014 3.4425 -0.9954 H 0 0 0 0 0 0 -1.3334 3.4567 0.2624 O 0 0 0 0 0 0 -1.4731 3.9792 -2.0813 C 0 0 0 0 0 0 -0.9503 5.2964 -2.1246 O 0 0 0 0 0 0 -2.1285 1.2049 -1.5776 O 0 0 0 0 0 0 1.1139 0.8169 0.0363 O 0 0 0 0 0 0 -0.0805 0.8101 2.3610 O 0 0 0 0 0 0 0.4516 8.7681 5.1767 H 0 0 0 0 0 0 -0.3933 9.4267 3.7697 H 0 0 0 0 0 0 -1.3032 8.9863 5.2145 H 0 0 0 0 0 0 -1.7944 6.6000 5.7324 H 0 0 0 0 0 0 -2.0757 4.3162 4.8576 H 0 0 0 0 0 0 0.1990 5.4043 1.3360 H 0 0 0 0 0 0 0.4822 7.6679 2.2237 H 0 0 0 0 0 0 -1.9606 2.9398 2.9457 H 0 0 0 0 0 0 -1.3308 3.5292 -3.0645 H 0 0 0 0 0 0 -2.5469 3.9955 -1.8896 H 0 0 0 0 0 0 -1.5852 5.8558 -2.5449 H 0 0 0 0 0 0 -2.0994 0.2938 -1.8285 H 0 0 0 0 0 0 1.2832 0.5957 0.9488 H 0 0 0 0 0 0 -0.0988 1.4654 3.0498 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC00246231 > 9_R_19_8_11_10 > 11_R_24_9_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_R_19_15_20_18 > 21.4027 > 9.24822e-05 > 1 > 9_R_19_8_11_10 > 11_R_24_9_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_R_19_15_20_18 > 9_R_19_8_11_10 > 11_R_24_9_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_R_19_15_20_18 > ZINC00246231-268 $$$$ ZINC00246238 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.0052 -4.3047 -3.1381 C 0 0 0 0 0 0 0.5757 -4.0688 -1.7401 C 0 0 2 0 0 0 1.5156 -3.5233 -1.8410 H 0 0 0 0 0 0 0.8139 -5.3842 -0.9709 C 0 0 2 0 0 0 -0.1020 -5.9771 -0.9341 H 0 0 0 0 0 0 1.2864 -5.0434 0.4389 C 0 0 1 0 0 0 2.2409 -4.5152 0.4010 H 0 0 0 0 0 0 0.2256 -4.1812 1.1321 C 0 0 2 0 0 0 -0.7148 -4.7286 1.2262 H 0 0 0 0 0 0 -0.0350 -2.9062 0.2968 C 0 0 2 0 0 0 -0.9051 -2.3885 0.7067 H 0 0 0 0 0 0 -0.3567 -3.2545 -1.0206 O 0 0 0 0 0 0 1.0962 -1.9903 0.4042 N 0 0 0 0 0 0 1.0846 -0.7224 -0.0597 C 0 0 0 0 0 0 -0.0711 -0.1207 -0.6088 C 0 0 0 0 0 0 -0.0270 1.2047 -1.0792 C 0 0 0 0 0 0 1.1703 1.9407 -1.0052 C 0 0 0 0 0 0 2.3369 1.3560 -0.4619 C 0 0 0 0 0 0 2.2796 0.0225 0.0064 C 0 0 0 0 0 0 3.5956 2.1226 -0.3828 N 0 3 0 0 0 0 4.5806 1.5694 0.0959 O 0 0 0 0 0 0 3.5978 3.2768 -0.7980 O 0 5 0 0 0 0 0.7138 -3.8350 2.4105 O 0 0 0 0 0 0 1.4554 -6.2267 1.1928 O 0 0 0 0 0 0 1.8491 -6.1516 -1.5398 O 0 0 0 0 0 0 -0.9608 -4.8261 -3.0858 H 0 0 0 0 0 0 -0.1654 -3.3601 -3.6573 H 0 0 0 0 0 0 0.6720 -4.9078 -3.7437 H 0 0 0 0 0 0 2.0066 -2.4251 0.4750 H 0 0 0 0 0 0 -1.0017 -0.6625 -0.6935 H 0 0 0 0 0 0 -0.9136 1.6553 -1.5015 H 0 0 0 0 0 0 1.1930 2.9580 -1.3704 H 0 0 0 0 0 0 3.1706 -0.4240 0.4236 H 0 0 0 0 0 0 0.8996 -2.9042 2.3664 H 0 0 0 0 0 0 1.4095 -5.9423 2.1001 H 0 0 0 0 0 0 2.0908 -6.7656 -0.8543 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00246238 > 2_R_12_4_1_3 > 4_R_25_6_2_5 > 6_S_24_8_4_7 > 8_R_23_10_6_9 > 10_S_12_13_8_11 > 8.19897 > 5.98186e-05 > 1 > 2_R_12_4_1_3 > 4_R_25_6_2_5 > 6_S_24_8_4_7 > 8_R_23_10_6_9 > 10_S_12_13_8_11 > 2_R_12_4_1_3 > 4_R_25_6_2_5 > 6_S_24_8_4_7 > 8_R_23_10_6_9 > 10_S_12_13_8_11 > ZINC00246238-269 $$$$ ZINC00248269 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -1.7689 -5.2742 0.1739 C 0 0 0 0 0 0 -2.2637 -4.2840 1.0631 O 0 0 0 0 0 0 -1.4556 -3.8555 2.0946 C 0 0 0 0 0 0 -0.1482 -4.3482 2.3231 C 0 0 0 0 0 0 0.6213 -3.8647 3.3969 C 0 0 0 0 0 0 0.0997 -2.8793 4.2636 C 0 0 0 0 0 0 -1.2036 -2.3881 4.0358 C 0 0 0 0 0 0 -1.9865 -2.8691 2.9565 C 0 0 0 0 0 0 -3.2646 -2.4282 2.6836 O 0 0 0 0 0 0 -3.8456 -1.4383 3.5182 C 0 0 0 0 0 0 0.8781 -2.3505 5.3979 C 0 0 0 0 0 0 2.0746 -2.7651 5.6513 N 0 0 0 0 0 0 2.4923 -2.0653 6.7652 N 0 0 0 0 0 0 3.7255 -2.2789 7.2859 C 0 0 0 0 0 0 4.1090 -1.5793 8.3780 N 0 0 0 0 0 0 5.3443 -1.6221 9.1073 N 0 3 0 0 0 0 6.2018 -2.3989 8.7063 O 0 0 0 0 0 0 5.3953 -0.8626 10.0619 O 0 5 0 0 0 0 -1.5434 -6.2042 0.6972 H 0 0 0 0 0 0 -0.8789 -4.9285 -0.3535 H 0 0 0 0 0 0 -2.5294 -5.4950 -0.5752 H 0 0 0 0 0 0 0.2872 -5.1011 1.6842 H 0 0 0 0 0 0 1.6146 -4.2639 3.5403 H 0 0 0 0 0 0 -1.5997 -1.6354 4.6992 H 0 0 0 0 0 0 -3.9367 -1.7873 4.5475 H 0 0 0 0 0 0 -3.2720 -0.5109 3.4964 H 0 0 0 0 0 0 -4.8494 -1.2119 3.1583 H 0 0 0 0 0 0 0.3785 -1.5902 6.0053 H 0 0 0 0 0 0 1.8433 -1.3980 7.1651 H 0 0 0 0 0 0 5.4481 -3.3996 7.0145 H 0 0 0 0 0 0 3.4985 -0.9048 8.8109 H 0 0 0 0 0 0 4.5114 -3.1882 6.6787 N 0 3 0 0 0 0 4.1509 -3.6717 5.8635 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 32 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 M CHG 3 16 1 18 -1 32 1 M END > ZINC00248269 > 30.3544 > 5.58528e-05 > 1 > ZINC00248269-270 $$$$ ZINC00252893 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -0.0552 1.0878 0.5262 C 0 0 0 0 0 0 0.0625 -0.3080 0.1024 N 0 0 2 0 0 0 0.6508 -0.6227 -1.4743 S 0 0 0 0 0 0 0.4760 -2.0614 -1.7065 O 0 0 0 0 0 0 0.0415 0.3739 -2.3659 O 0 0 0 0 0 0 2.3982 -0.2706 -1.3290 C 0 0 0 0 0 0 3.1504 -0.9163 -0.3271 C 0 0 0 0 0 0 4.5253 -0.6353 -0.1905 C 0 0 0 0 0 0 5.1328 0.2950 -1.0585 C 0 0 0 0 0 0 4.3710 0.9431 -2.0599 C 0 0 0 0 0 0 2.9978 0.6626 -2.1977 C 0 0 0 0 0 0 5.0108 1.8745 -2.9142 N 0 0 0 0 0 0 4.4749 2.3360 -3.6308 H 0 0 0 0 0 0 6.3142 2.1968 -2.8399 C 0 0 0 0 0 0 6.8203 3.0164 -3.6025 O 0 0 0 0 0 0 7.1614 1.4751 -1.7260 C 0 0 0 0 0 0 8.3594 1.7048 -1.5790 O 0 0 0 0 0 0 6.5105 0.5975 -0.9425 N 0 0 0 0 0 0 7.0578 0.1372 -0.2343 H 0 0 0 0 0 0 0.9083 1.5927 0.4511 H 0 0 0 0 0 0 -0.7722 1.6148 -0.1056 H 0 0 0 0 0 0 -0.3972 1.1407 1.5600 H 0 0 0 0 0 0 -0.8112 -0.8194 0.2212 H 0 0 0 0 0 0 2.6611 -1.6247 0.3264 H 0 0 0 0 0 0 5.0991 -1.1349 0.5770 H 0 0 0 0 0 0 2.3975 1.1468 -2.9546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 M END > ZINC00252893 > -3.68682 > 8.78221e-05 > 1 > 2_R_3_1_23 > 2_R_3_1_23 > ZINC00252893-271 $$$$ ZINC00252932 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.2054 0.0432 0.0657 C 0 0 0 0 0 0 1.0192 -0.6486 0.1633 C 0 0 0 0 0 0 2.2270 0.0780 0.1892 C 0 0 0 0 0 0 2.2139 1.4910 0.1108 C 0 0 0 0 0 0 0.9915 2.1829 0.0138 C 0 0 0 0 0 0 -0.2131 1.4520 0.0044 C 0 0 0 0 0 0 -1.7695 2.3279 -0.1161 S 0 0 0 0 0 0 -1.5102 3.6380 -0.7296 O 0 0 0 0 0 0 -2.7679 1.4130 -0.6868 O 0 0 0 0 0 0 -2.2190 2.6142 1.5288 N 0 0 0 0 0 0 -2.7297 1.4998 2.3455 C 0 0 0 0 0 0 -1.6385 0.9652 3.2918 C 0 0 0 0 0 0 -1.0893 2.0279 4.0608 O 0 0 0 0 0 0 -0.4780 3.0240 3.2508 C 0 0 0 0 0 0 -1.5172 3.6522 2.3035 C 0 0 0 0 0 0 3.4449 2.1914 0.1325 N 0 0 0 0 0 0 3.4447 3.1958 0.0641 H 0 0 0 0 0 0 4.6488 1.6007 0.2318 C 0 0 0 0 0 0 5.6877 2.2558 0.2530 O 0 0 0 0 0 0 4.6629 0.0288 0.3219 C 0 0 0 0 0 0 5.7135 -0.6006 0.4178 O 0 0 0 0 0 0 3.4700 -0.5909 0.2907 N 0 0 0 0 0 0 3.4865 -1.5958 0.3444 H 0 0 0 0 0 0 -1.1415 -0.4964 0.0376 H 0 0 0 0 0 0 1.0209 -1.7282 0.2138 H 0 0 0 0 0 0 0.9581 3.2609 -0.0524 H 0 0 0 0 0 0 -3.5737 1.8620 2.9335 H 0 0 0 0 0 0 -3.1182 0.7033 1.7099 H 0 0 0 0 0 0 -0.8460 0.4602 2.7401 H 0 0 0 0 0 0 -2.0650 0.2257 3.9701 H 0 0 0 0 0 0 0.3547 2.5909 2.6970 H 0 0 0 0 0 0 -0.0545 3.7917 3.8989 H 0 0 0 0 0 0 -1.0493 4.3787 1.6383 H 0 0 0 0 0 0 -2.2545 4.2029 2.8885 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 M END > ZINC00252932 > 3.96668 > 0.00010313 > 1 > ZINC00252932-272 $$$$ ZINC00274473 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 9.2729 3.2005 0.5972 C 0 0 0 0 0 0 7.9231 2.4623 0.6753 C 0 0 0 0 0 0 7.0992 2.4287 -0.6378 C 0 0 1 0 0 0 7.8380 1.7332 -1.7899 C 0 0 0 0 0 0 5.7265 1.8038 -0.4279 C 0 0 0 0 0 0 4.4743 2.0518 -0.9682 C 0 0 0 0 0 0 3.6845 1.0915 -0.3298 N 0 0 0 0 0 0 4.4155 0.2845 0.4658 N 0 0 0 0 0 0 5.6374 0.6712 0.3836 N 0 0 0 0 0 0 2.2996 0.8342 -0.4133 C 0 0 0 0 0 0 1.7688 -0.4166 -0.8502 C 0 0 0 0 0 0 0.4634 -0.3871 -0.8293 N 0 0 0 0 0 0 0.1459 0.8994 -0.3631 O 0 0 0 0 0 0 1.3125 1.6398 -0.1078 N 0 0 0 0 0 0 2.4703 -1.5526 -1.2791 N 0 0 0 0 0 0 3.9473 3.0415 -1.9996 C 0 0 1 0 0 0 3.1073 2.3675 -3.1030 C 0 0 0 0 0 0 3.1789 4.2320 -1.3793 C 0 0 0 0 0 0 3.9425 4.9996 -0.2892 C 0 0 0 0 0 0 4.9919 3.6129 -2.7549 O 0 0 0 0 0 0 6.8952 3.7759 -0.9728 O 0 0 0 0 0 0 9.1432 4.2358 0.2809 H 0 0 0 0 0 0 9.7581 3.2152 1.5727 H 0 0 0 0 0 0 9.9566 2.7186 -0.1003 H 0 0 0 0 0 0 7.3206 2.9296 1.4556 H 0 0 0 0 0 0 8.1085 1.4430 1.0158 H 0 0 0 0 0 0 7.2403 1.7448 -2.7016 H 0 0 0 0 0 0 8.7869 2.2169 -2.0177 H 0 0 0 0 0 0 8.0422 0.6908 -1.5446 H 0 0 0 0 0 0 1.9704 -2.4120 -1.4503 H 0 0 0 0 0 0 3.4721 -1.6181 -1.1626 H 0 0 0 0 0 0 2.1613 1.9753 -2.7375 H 0 0 0 0 0 0 2.8455 3.0674 -3.8977 H 0 0 0 0 0 0 3.6503 1.5406 -3.5636 H 0 0 0 0 0 0 2.8752 4.9331 -2.1579 H 0 0 0 0 0 0 2.2467 3.8822 -0.9418 H 0 0 0 0 0 0 3.3237 5.7916 0.1320 H 0 0 0 0 0 0 4.2411 4.3468 0.5315 H 0 0 0 0 0 0 4.8430 5.4675 -0.6867 H 0 0 0 0 0 0 4.6168 4.2297 -3.3689 H 0 0 0 0 0 0 6.2282 3.7729 -1.6664 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 21 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC00274473 > 3_S_21_5_2_4 > 16_R_20_6_18_17 > -22.292 > 5.83488e-05 > 1 > 3_S_21_5_2_4 > 16_R_20_6_18_17 > 3_S_21_5_2_4 > 16_R_20_6_18_17 > ZINC00274473-273 $$$$ ZINC00281085 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.5529 4.4337 1.5006 C 0 0 0 0 0 0 0.7150 3.0747 2.2013 C 0 0 0 0 0 0 1.7158 2.1738 1.4558 C 0 0 0 0 0 0 1.3268 1.9942 -0.0278 C 0 0 2 0 0 0 2.1048 1.4356 -0.5518 H 0 0 0 0 0 0 1.1886 3.3655 -0.7171 C 0 0 2 0 0 0 2.1717 3.8401 -0.6901 H 0 0 0 0 0 0 0.1684 4.2583 0.0221 C 0 0 0 0 0 0 0.7954 3.1304 -2.0667 O 0 0 0 0 0 0 1.0211 4.1112 -2.9783 C 0 0 0 0 0 0 0.6179 3.9898 -4.3290 C 0 0 0 0 0 0 0.9591 5.0628 -4.9912 N 0 0 0 0 0 0 1.5932 5.8822 -4.0353 O 0 0 0 0 0 0 1.6208 5.2576 -2.7738 N 0 0 0 0 0 0 -0.0432 2.9020 -4.9068 N 0 0 0 0 0 0 0.0696 1.3254 -0.1243 O 0 0 0 0 0 0 0.0564 -0.0278 -0.0170 C 0 0 0 0 0 0 -1.1419 -0.7756 -0.0933 C 0 0 0 0 0 0 -0.8794 -2.0480 0.0420 N 0 0 0 0 0 0 0.5195 -2.1054 0.2060 O 0 0 0 0 0 0 1.0858 -0.8171 0.1644 N 0 0 0 0 0 0 -2.4306 -0.2676 -0.2817 N 0 0 0 0 0 0 1.4850 4.9964 1.5707 H 0 0 0 0 0 0 -0.2037 5.0290 2.0133 H 0 0 0 0 0 0 1.0437 3.2233 3.2306 H 0 0 0 0 0 0 -0.2532 2.5750 2.2589 H 0 0 0 0 0 0 1.7882 1.2069 1.9542 H 0 0 0 0 0 0 2.7114 2.6154 1.5138 H 0 0 0 0 0 0 0.1016 5.2370 -0.4532 H 0 0 0 0 0 0 -0.8259 3.8158 -0.0484 H 0 0 0 0 0 0 -0.1931 2.0609 -4.3702 H 0 0 0 0 0 0 -0.1918 2.8640 -5.9027 H 0 0 0 0 0 0 -2.5828 0.7289 -0.3211 H 0 0 0 0 0 0 -3.2343 -0.8748 -0.2551 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00281085 > 4_R_16_6_3_5 > 6_S_9_4_8_7 > 5.46875 > 0.000122364 > 1 > 4_R_16_6_3_5 > 6_S_9_4_8_7 > 4_R_16_6_3_5 > 6_S_9_4_8_7 > ZINC00281085-274 $$$$ ZINC00281088 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.9958 4.2492 1.4356 C 0 0 0 0 0 0 -6.2392 3.5789 0.8319 C 0 0 0 0 0 0 -5.9639 3.0943 -0.6000 C 0 0 0 0 0 0 -4.7470 2.1464 -0.6564 C 0 0 2 0 0 0 -4.9551 1.2381 -0.0871 H 0 0 0 0 0 0 -3.4999 2.8149 -0.0473 C 0 0 1 0 0 0 -3.2250 3.6592 -0.6831 H 0 0 0 0 0 0 -3.7834 3.3065 1.3882 C 0 0 0 0 0 0 -2.4731 1.8276 -0.0126 O 0 0 0 0 0 0 -1.1831 2.2512 0.0125 C 0 0 0 0 0 0 -0.0949 1.3473 0.0375 C 0 0 0 0 0 0 1.0308 2.0097 0.0554 N 0 0 0 0 0 0 0.6443 3.3652 0.0416 O 0 0 0 0 0 0 -0.7577 3.4900 0.0135 N 0 0 0 0 0 0 -0.1704 -0.0486 0.0401 N 0 0 0 0 0 0 -4.4404 1.8546 -2.0171 O 0 0 0 0 0 0 -5.1401 0.8646 -2.6292 C 0 0 0 0 0 0 -4.9010 0.4953 -3.9738 C 0 0 0 0 0 0 -5.7019 -0.4788 -4.3147 N 0 0 0 0 0 0 -6.4657 -0.7307 -3.1571 O 0 0 0 0 0 0 -6.0908 0.1297 -2.1078 N 0 0 0 0 0 0 -3.9586 1.0594 -4.8386 N 0 0 0 0 0 0 -4.7688 5.1661 0.8893 H 0 0 0 0 0 0 -5.1957 4.5469 2.4658 H 0 0 0 0 0 0 -7.0773 4.2771 0.8338 H 0 0 0 0 0 0 -6.5415 2.7342 1.4530 H 0 0 0 0 0 0 -5.7845 3.9552 -1.2453 H 0 0 0 0 0 0 -6.8511 2.5968 -0.9928 H 0 0 0 0 0 0 -3.9662 2.4489 2.0368 H 0 0 0 0 0 0 -2.9095 3.8167 1.7941 H 0 0 0 0 0 0 0.6642 -0.6126 0.0123 H 0 0 0 0 0 0 -1.0646 -0.5119 -0.0191 H 0 0 0 0 0 0 -3.3332 1.7806 -4.5121 H 0 0 0 0 0 0 -3.8285 0.6979 -5.7701 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00281088 > 4_R_16_6_3_5 > 6_R_9_4_8_7 > 4.88206 > 0.000121727 > 1 > 4_R_16_6_3_5 > 6_R_9_4_8_7 > 4_R_16_6_3_5 > 6_R_9_4_8_7 > ZINC00281088-275 $$$$ ZINC00281092 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.2046 0.0342 -1.1975 C 0 0 0 0 0 0 2.0961 1.5601 -1.3378 C 0 0 0 0 0 0 1.3013 2.1660 -0.1708 C 0 0 0 0 0 0 -0.0972 1.5256 -0.0408 C 0 0 1 0 0 0 -0.6918 1.7449 -0.9301 H 0 0 0 0 0 0 0.0090 -0.0051 0.0955 C 0 0 2 0 0 0 0.5055 -0.2261 1.0426 H 0 0 0 0 0 0 0.8143 -0.6085 -1.0750 C 0 0 0 0 0 0 -1.3198 -0.5190 0.0669 O 0 0 0 0 0 0 -1.5467 -1.7297 0.6385 C 0 0 0 0 0 0 -2.8331 -2.3178 0.6691 C 0 0 0 0 0 0 -2.7775 -3.4735 1.2756 N 0 0 0 0 0 0 -1.4228 -3.6190 1.6367 O 0 0 0 0 0 0 -0.6679 -2.5046 1.2241 N 0 0 0 0 0 0 -4.0103 -1.7761 0.1447 N 0 0 0 0 0 0 -0.7268 2.0065 1.1436 O 0 0 0 0 0 0 -1.3670 3.2027 1.0836 C 0 0 0 0 0 0 -2.0299 3.7580 2.2033 C 0 0 0 0 0 0 -2.5626 4.9057 1.8784 N 0 0 0 0 0 0 -2.2278 5.0796 0.5203 O 0 0 0 0 0 0 -1.4742 3.9906 0.0427 N 0 0 0 0 0 0 -2.1261 3.1949 3.4792 N 0 0 0 0 0 0 2.8018 -0.2142 -0.3187 H 0 0 0 0 0 0 2.7330 -0.3826 -2.0559 H 0 0 0 0 0 0 3.0923 2.0025 -1.3791 H 0 0 0 0 0 0 1.6093 1.8103 -2.2818 H 0 0 0 0 0 0 1.2137 3.2438 -0.3107 H 0 0 0 0 0 0 1.8551 2.0217 0.7578 H 0 0 0 0 0 0 0.9213 -1.6859 -0.9466 H 0 0 0 0 0 0 0.2655 -0.4641 -2.0066 H 0 0 0 0 0 0 -4.0075 -0.8589 -0.2756 H 0 0 0 0 0 0 -4.8927 -2.2500 0.2549 H 0 0 0 0 0 0 -1.7341 2.2844 3.6665 H 0 0 0 0 0 0 -2.6606 3.6450 4.2052 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00281092 > 4_S_16_6_3_5 > 6_S_9_4_8_7 > 4.88206 > 0.000119409 > 1 > 4_S_16_6_3_5 > 6_S_9_4_8_7 > 4_S_16_6_3_5 > 6_S_9_4_8_7 > ZINC00281092-276 $$$$ ZINC00281095 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.7150 3.0747 2.2013 C 0 0 0 0 0 0 0.5529 4.4337 1.5006 C 0 0 0 0 0 0 0.1684 4.2583 0.0221 C 0 0 0 0 0 0 1.1886 3.3655 -0.7171 C 0 0 1 0 0 0 2.1717 3.8401 -0.6901 H 0 0 0 0 0 0 1.3268 1.9942 -0.0278 C 0 0 1 0 0 0 2.1048 1.4356 -0.5518 H 0 0 0 0 0 0 1.7158 2.1738 1.4558 C 0 0 0 0 0 0 0.0696 1.3254 -0.1243 O 0 0 0 0 0 0 0.0564 -0.0278 -0.0170 C 0 0 0 0 0 0 -1.1419 -0.7756 -0.0933 C 0 0 0 0 0 0 -0.8794 -2.0480 0.0420 N 0 0 0 0 0 0 0.5195 -2.1054 0.2060 O 0 0 0 0 0 0 1.0858 -0.8171 0.1644 N 0 0 0 0 0 0 -2.4306 -0.2676 -0.2817 N 0 0 0 0 0 0 0.7954 3.1304 -2.0667 O 0 0 0 0 0 0 1.0211 4.1112 -2.9783 C 0 0 0 0 0 0 0.6179 3.9898 -4.3290 C 0 0 0 0 0 0 0.9591 5.0628 -4.9912 N 0 0 0 0 0 0 1.5932 5.8822 -4.0353 O 0 0 0 0 0 0 1.6208 5.2576 -2.7738 N 0 0 0 0 0 0 -0.0432 2.9020 -4.9068 N 0 0 0 0 0 0 1.0437 3.2233 3.2306 H 0 0 0 0 0 0 -0.2532 2.5750 2.2589 H 0 0 0 0 0 0 1.4850 4.9964 1.5707 H 0 0 0 0 0 0 -0.2037 5.0290 2.0133 H 0 0 0 0 0 0 0.1016 5.2370 -0.4532 H 0 0 0 0 0 0 -0.8259 3.8158 -0.0484 H 0 0 0 0 0 0 1.7882 1.2069 1.9542 H 0 0 0 0 0 0 2.7114 2.6154 1.5138 H 0 0 0 0 0 0 -2.5828 0.7289 -0.3211 H 0 0 0 0 0 0 -3.2343 -0.8748 -0.2551 H 0 0 0 0 0 0 -0.1931 2.0609 -4.3702 H 0 0 0 0 0 0 -0.1918 2.8640 -5.9027 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00281095 > 4_S_16_6_3_5 > 6_R_9_4_8_7 > 5.46875 > 0.000122364 > 1 > 4_S_16_6_3_5 > 6_R_9_4_8_7 > 4_S_16_6_3_5 > 6_R_9_4_8_7 > ZINC00281095-277 $$$$ ZINC00285127 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 3.3312 1.2880 -0.8815 C 0 0 0 0 0 0 1.9650 1.0695 -1.1899 O 0 0 0 0 0 0 1.0310 1.6872 -0.4634 C 0 0 0 0 0 0 1.2689 2.4407 0.4784 O 0 0 0 0 0 0 -0.2053 1.3108 -0.9586 N 0 0 0 0 0 0 -1.4929 1.6964 -0.5046 C 0 0 0 0 0 0 -1.7253 2.8318 0.3105 C 0 0 0 0 0 0 -3.0347 3.1616 0.7131 C 0 0 0 0 0 0 -4.1184 2.3619 0.3000 C 0 0 0 0 0 0 -3.8968 1.2354 -0.5131 C 0 0 0 0 0 0 -2.5883 0.9085 -0.9203 C 0 0 0 0 0 0 -5.8014 2.7234 0.8144 S 0 0 0 0 0 0 -6.4231 3.5519 -0.2290 O 0 0 0 0 0 0 -6.4269 1.4618 1.2384 O 0 0 0 0 0 0 -5.6297 3.7104 2.2196 N 0 0 0 0 0 0 -5.7240 5.1719 2.1116 C 0 0 0 0 0 0 -7.1942 5.6190 2.1298 C 0 0 0 0 0 0 -7.6431 5.7362 3.4659 O 0 0 0 0 0 0 -5.6898 3.1280 3.5710 C 0 0 0 0 0 0 -4.5367 2.1431 3.8173 C 0 0 0 0 0 0 -3.3238 2.8608 3.9386 O 0 0 0 0 0 0 3.9628 0.7174 -1.5619 H 0 0 0 0 0 0 3.5875 2.3436 -0.9815 H 0 0 0 0 0 0 3.5542 0.9718 0.1384 H 0 0 0 0 0 0 -0.1536 0.6358 -1.7042 H 0 0 0 0 0 0 -0.9181 3.4692 0.6389 H 0 0 0 0 0 0 -3.2015 4.0185 1.3480 H 0 0 0 0 0 0 -4.7383 0.6300 -0.8176 H 0 0 0 0 0 0 -2.4351 0.0417 -1.5466 H 0 0 0 0 0 0 -5.1408 5.6583 2.8949 H 0 0 0 0 0 0 -5.2721 5.4728 1.1655 H 0 0 0 0 0 0 -7.2874 6.5958 1.6534 H 0 0 0 0 0 0 -7.8320 4.9324 1.5709 H 0 0 0 0 0 0 -8.5751 5.8937 3.4551 H 0 0 0 0 0 0 -5.6861 3.9111 4.3306 H 0 0 0 0 0 0 -6.6446 2.6105 3.6735 H 0 0 0 0 0 0 -4.7121 1.6044 4.7493 H 0 0 0 0 0 0 -4.4608 1.3904 3.0326 H 0 0 0 0 0 0 -2.6143 2.2463 4.0528 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00285127 > -27.0496 > 0.000154283 > 1 > ZINC00285127-278 $$$$ ZINC00286890 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.6452 1.2665 2.8320 C 0 0 0 0 0 0 -1.8441 0.8679 1.7410 C 0 0 0 0 0 0 -0.8479 1.7382 1.2511 C 0 0 0 0 0 0 -0.6280 2.9933 1.8558 C 0 0 0 0 0 0 -1.4287 3.3916 2.9468 C 0 0 0 0 0 0 -2.4361 2.5291 3.4241 C 0 0 0 0 0 0 -3.4358 3.0449 4.8175 S 0 0 0 0 0 0 -4.1106 4.3062 4.4894 O 0 0 0 0 0 0 -4.1807 1.8816 5.3150 O 0 0 0 0 0 0 -2.2728 3.4042 6.0022 N 0 0 0 0 0 0 0.1716 1.2301 -0.1339 S 0 0 0 0 0 0 0.1710 -0.2386 -0.1899 O 0 0 0 0 0 0 1.4347 1.9793 -0.0732 O 0 0 0 0 0 0 -0.6913 1.7950 -1.5216 N 0 0 0 0 0 0 -1.9073 1.0861 -1.9568 C 0 0 0 0 0 0 -3.1746 1.8446 -1.5207 C 0 0 0 0 0 0 -3.1156 3.1946 -1.9633 O 0 0 0 0 0 0 -2.0104 3.8964 -1.4083 C 0 0 0 0 0 0 -0.6889 3.2335 -1.8397 C 0 0 0 0 0 0 -3.4152 0.6130 3.2171 H 0 0 0 0 0 0 -1.9859 -0.0978 1.2770 H 0 0 0 0 0 0 0.1518 3.6398 1.4792 H 0 0 0 0 0 0 -1.2815 4.3504 3.4237 H 0 0 0 0 0 0 -2.7232 3.9583 6.7277 H 0 0 0 0 0 0 -1.9215 2.5312 6.3895 H 0 0 0 0 0 0 -1.8890 1.0068 -3.0442 H 0 0 0 0 0 0 -1.9148 0.0646 -1.5750 H 0 0 0 0 0 0 -3.3041 1.8145 -0.4390 H 0 0 0 0 0 0 -4.0572 1.3722 -1.9527 H 0 0 0 0 0 0 -2.1017 3.9330 -0.3229 H 0 0 0 0 0 0 -2.0393 4.9288 -1.7577 H 0 0 0 0 0 0 0.1643 3.7289 -1.3750 H 0 0 0 0 0 0 -0.5609 3.3479 -2.9165 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00286890 > -22.7691 > 7.29149e-05 > 1 > ZINC00286890-279 $$$$ ZINC00286970 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.1184 11.7286 0.1834 C 0 0 0 0 0 0 3.0078 11.7298 -1.2237 C 0 0 0 0 0 0 3.0410 10.5164 -1.9450 C 0 0 0 0 0 0 3.1847 9.2881 -1.2687 C 0 0 0 0 0 0 3.2934 9.3112 0.1538 C 0 0 0 0 0 0 3.2632 10.5129 0.8819 C 0 0 0 0 0 0 3.4207 7.9784 0.4986 N 0 0 0 0 0 0 3.5612 7.5747 1.4115 H 0 0 0 0 0 0 3.3733 7.2720 -0.6433 C 0 0 0 0 0 0 3.2403 7.9932 -1.7598 N 0 0 0 0 0 0 3.5486 5.7853 -0.6662 C 0 0 1 0 0 0 3.6630 5.4447 0.3615 H 0 0 0 0 0 0 2.3476 5.0836 -1.3551 C 0 0 2 0 0 0 1.4240 5.5747 -1.0409 H 0 0 0 0 0 0 2.2248 3.5789 -1.0162 C 0 0 1 0 0 0 3.2166 3.1234 -0.9946 H 0 0 0 0 0 0 1.4508 3.2846 0.2893 C 0 0 1 0 0 0 0.4362 3.6821 0.2236 H 0 0 0 0 0 0 1.3861 1.7877 0.6384 C 0 0 0 0 0 0 0.9419 1.6483 1.9853 O 0 0 0 0 0 0 2.0706 3.8621 1.4137 O 0 0 0 0 0 0 1.5070 3.0212 -2.0960 O 0 0 0 0 0 0 2.4708 5.2475 -2.7767 O 0 0 0 0 0 0 4.7228 5.4400 -1.3666 O 0 0 0 0 0 0 3.0935 12.6648 0.7255 H 0 0 0 0 0 0 2.8987 12.6665 -1.7533 H 0 0 0 0 0 0 2.9596 10.5152 -3.0204 H 0 0 0 0 0 0 3.3499 10.5097 1.9577 H 0 0 0 0 0 0 2.3678 1.3221 0.5340 H 0 0 0 0 0 0 0.7104 1.2686 -0.0441 H 0 0 0 0 0 0 0.8009 0.7274 2.1586 H 0 0 0 0 0 0 1.7698 3.2827 2.1156 H 0 0 0 0 0 0 1.7255 3.6190 -2.8130 H 0 0 0 0 0 0 2.5282 6.1893 -2.9277 H 0 0 0 0 0 0 4.5387 5.6599 -2.2703 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC00286970 > 11_S_24_13_9_12 > 13_R_23_15_11_14 > 15_R_22_13_17_16 > 17_R_21_15_19_18 > 5.379 > 7.94286e-05 > 1 > 11_S_24_13_9_12 > 13_R_23_15_11_14 > 15_R_22_13_17_16 > 17_R_21_15_19_18 > 11_S_24_13_9_12 > 13_R_23_15_11_14 > 15_R_22_13_17_16 > 17_R_21_15_19_18 > ZINC00286970-280 $$$$ ZINC00286970 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.4274 10.9343 0.9795 C 0 0 0 0 0 0 2.9439 11.5005 -0.2059 C 0 0 0 0 0 0 3.4323 10.6930 -1.2566 C 0 0 0 0 0 0 3.3755 9.3169 -1.0608 C 0 0 0 0 0 0 2.8594 8.7506 0.1247 C 0 0 0 0 0 0 2.3764 9.5353 1.1669 C 0 0 0 0 0 0 2.9620 7.3702 -0.0236 N 0 0 0 0 0 0 2.7070 6.6233 0.6351 H 0 0 0 0 0 0 3.5003 7.0755 -1.2332 C 0 0 0 0 0 0 3.8125 5.7240 -1.7988 C 0 0 1 0 0 0 4.4973 5.2012 -1.1288 H 0 0 0 0 0 0 2.5488 4.8487 -2.0844 C 0 0 2 0 0 0 1.6589 5.4776 -2.1582 H 0 0 0 0 0 0 2.2933 3.6791 -1.0876 C 0 0 1 0 0 0 3.2301 3.1502 -0.8982 H 0 0 0 0 0 0 1.6331 4.0992 0.2536 C 0 0 1 0 0 0 0.6935 4.6237 0.0659 H 0 0 0 0 0 0 1.3714 2.9308 1.2302 C 0 0 0 0 0 0 1.1945 3.4662 2.5384 O 0 0 0 0 0 0 2.4671 4.9460 1.0127 O 0 0 0 0 0 0 1.4111 2.7782 -1.7504 O 0 0 0 0 0 0 2.7008 4.2248 -3.3596 O 0 0 0 0 0 0 4.4691 5.8928 -3.0392 O 0 0 0 0 0 0 2.0644 11.5906 1.7616 H 0 0 0 0 0 0 2.9663 12.5791 -0.3087 H 0 0 0 0 0 0 3.8275 11.1392 -2.1592 H 0 0 0 0 0 0 1.9810 9.1140 2.0810 H 0 0 0 0 0 0 2.2127 2.2349 1.2477 H 0 0 0 0 0 0 0.4878 2.3650 0.9276 H 0 0 0 0 0 0 0.8916 2.7759 3.1183 H 0 0 0 0 0 0 2.2232 4.6548 1.9045 H 0 0 0 0 0 0 1.4953 1.9107 -1.3757 H 0 0 0 0 0 0 2.0819 3.4937 -3.3272 H 0 0 0 0 0 0 4.0526 5.2094 -3.5772 H 0 0 0 0 0 0 3.7633 8.2499 -1.8652 N 0 3 0 0 0 0 4.2032 8.2532 -2.7806 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC00286970 > 10_S_23_12_9_11 > 12_R_22_14_10_13 > 14_R_21_12_16_15 > 16_R_20_14_18_17 > 21.4511 > 0.000233834 > 1 > 10_S_23_12_9_11 > 12_R_22_14_10_13 > 14_R_21_12_16_15 > 16_R_20_14_18_17 > 10_S_23_12_9_11 > 12_R_22_14_10_13 > 14_R_21_12_16_15 > 16_R_20_14_18_17 > ZINC00286970-281 $$$$ ZINC00287837 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 0.4697 1.1297 -0.8907 C 0 0 0 0 0 0 -0.7842 0.5522 -0.6459 C 0 0 0 0 0 0 -1.8107 1.3418 -0.0853 C 0 0 0 0 0 0 -1.5971 2.6436 0.2030 N 0 0 0 0 0 0 -0.4009 3.2256 -0.0287 C 0 0 0 0 0 0 0.6662 2.4817 -0.5759 C 0 0 0 0 0 0 -0.2738 4.5908 0.3179 N 0 0 0 0 0 0 0.7038 5.4875 0.1162 C 0 0 0 0 0 0 1.7736 5.2761 -0.4511 O 0 0 0 0 0 0 0.4114 6.8911 0.6568 C 0 0 0 0 0 0 -0.8766 6.9585 1.2631 O 0 0 0 0 0 0 -3.1007 0.8284 0.1836 N 0 0 0 0 0 0 -3.6076 -0.4132 0.1361 C 0 0 0 0 0 0 -2.9986 -1.4314 -0.1850 O 0 0 0 0 0 0 -5.0841 -0.5211 0.5315 C 0 0 0 0 0 0 -5.6217 0.7487 0.8914 O 0 0 0 0 0 0 1.2710 0.5428 -1.3147 H 0 0 0 0 0 0 -0.9311 -0.4877 -0.8945 H 0 0 0 0 0 0 1.6348 2.9198 -0.7622 H 0 0 0 0 0 0 -1.0681 5.0091 0.7852 H 0 0 0 0 0 0 1.1790 7.1577 1.3845 H 0 0 0 0 0 0 0.4734 7.6071 -0.1638 H 0 0 0 0 0 0 -1.0117 7.8405 1.5785 H 0 0 0 0 0 0 -3.7905 1.4971 0.5016 H 0 0 0 0 0 0 -5.6455 -0.9387 -0.3053 H 0 0 0 0 0 0 -5.1770 -1.2144 1.3686 H 0 0 0 0 0 0 -6.5304 0.6312 1.1283 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 M END > ZINC00287837 > -49.8414 > 0.000127394 > 1 > ZINC00287837-282 $$$$ ZINC00297510 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -5.8422 -1.2450 1.0661 C 0 0 0 0 0 0 -4.6389 -0.5620 0.4383 C 0 0 0 0 0 0 -3.7070 -1.2387 -0.3867 C 0 0 0 0 0 0 -2.6412 -0.4812 -0.9195 C 0 0 0 0 0 0 -2.5072 0.8876 -0.6004 C 0 0 0 0 0 0 -3.4976 1.4631 0.2325 C 0 0 0 0 0 0 -4.5206 0.7472 0.7445 N 0 0 0 0 0 0 -3.4914 2.9268 0.6400 C 0 0 0 0 0 0 -1.3840 1.6925 -1.1879 C 0 0 0 0 0 0 -1.5714 2.8058 -1.6752 O 0 0 0 0 0 0 -0.1692 1.1318 -1.1129 N 0 0 0 0 0 0 0.9414 1.7872 -1.6372 N 0 0 0 0 0 0 -3.8583 -2.6885 -0.7491 C 0 0 0 0 0 0 -4.9482 -3.1690 -1.0547 O 0 0 0 0 0 0 -2.7398 -3.4236 -0.6797 N 0 0 0 0 0 0 -2.7713 -4.7828 -0.9793 N 0 0 0 0 0 0 -6.5744 -1.4974 0.2989 H 0 0 0 0 0 0 -5.5471 -2.1597 1.5794 H 0 0 0 0 0 0 -6.3310 -0.5968 1.7942 H 0 0 0 0 0 0 -1.9318 -0.9479 -1.5881 H 0 0 0 0 0 0 -3.7182 3.5577 -0.2196 H 0 0 0 0 0 0 -4.2388 3.1277 1.4083 H 0 0 0 0 0 0 -2.5188 3.2165 1.0370 H 0 0 0 0 0 0 -0.0327 0.2408 -0.6608 H 0 0 0 0 0 0 0.6115 2.3977 -2.3864 H 0 0 0 0 0 0 1.3345 2.3946 -0.9203 H 0 0 0 0 0 0 -1.8725 -3.0234 -0.3566 H 0 0 0 0 0 0 -3.6922 -5.1348 -0.7139 H 0 0 0 0 0 0 -2.6989 -4.8988 -1.9887 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 M END > ZINC00297510 > -15.3132 > 0.000152176 > 1 > ZINC00297510-283 $$$$ ZINC00303160 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 1.0212 1.4187 -6.4790 C 0 0 0 0 0 0 0.4249 1.4782 -5.1944 O 0 0 0 0 0 0 -0.2215 0.2562 -4.8413 C 0 0 0 0 0 0 -0.8454 0.3868 -3.4497 C 0 0 0 0 0 0 -1.4359 -0.5605 -2.9364 O 0 0 0 0 0 0 -0.7055 1.5711 -2.8448 N 0 0 0 0 0 0 -1.2396 1.9216 -1.5348 C 0 0 0 0 0 0 -0.3944 1.3274 -0.3956 C 0 0 0 0 0 0 -0.9326 1.7110 0.9697 C 0 0 0 0 0 0 -0.3921 2.8168 1.6621 C 0 0 0 0 0 0 -0.8998 3.1727 2.9277 C 0 0 0 0 0 0 -1.9489 2.4245 3.4940 C 0 0 0 0 0 0 -2.4916 1.3185 2.8119 C 0 0 0 0 0 0 -1.9822 0.9631 1.5467 C 0 0 0 0 0 0 -2.5695 2.8793 5.1107 S 0 0 0 0 0 0 -2.9846 4.2875 5.0982 O 0 0 0 0 0 0 -3.4673 1.8206 5.5903 O 0 0 0 0 0 0 -1.1797 2.7910 6.0841 N 0 0 0 0 0 0 1.7828 0.6391 -6.5258 H 0 0 0 0 0 0 0.2761 1.2266 -7.2523 H 0 0 0 0 0 0 1.5016 2.3707 -6.7056 H 0 0 0 0 0 0 0.4930 -0.5684 -4.8331 H 0 0 0 0 0 0 -1.0066 0.0147 -5.5594 H 0 0 0 0 0 0 -0.2017 2.2651 -3.3818 H 0 0 0 0 0 0 -2.2730 1.5774 -1.4575 H 0 0 0 0 0 0 -1.2666 3.0084 -1.4518 H 0 0 0 0 0 0 -0.3740 0.2387 -0.4689 H 0 0 0 0 0 0 0.6413 1.6580 -0.4822 H 0 0 0 0 0 0 0.4103 3.3959 1.2277 H 0 0 0 0 0 0 -0.4978 4.0157 3.4712 H 0 0 0 0 0 0 -3.2951 0.7517 3.2597 H 0 0 0 0 0 0 -2.4007 0.1167 1.0195 H 0 0 0 0 0 0 -0.9581 1.8105 6.2405 H 0 0 0 0 0 0 -1.3846 3.2562 6.9654 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC00303160 > -24.1048 > 8.44693e-05 > 1 > ZINC00303160-284 $$$$ ZINC00307398 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.8519 3.1375 -7.0960 C 0 0 0 0 0 0 -2.2884 2.4058 -5.8954 C 0 0 0 0 0 0 -2.5619 1.0374 -5.7084 C 0 0 0 0 0 0 -2.0417 0.3583 -4.5913 C 0 0 0 0 0 0 -1.2482 1.0438 -3.6412 C 0 0 0 0 0 0 -0.9675 2.4189 -3.8345 C 0 0 0 0 0 0 -1.4920 3.0919 -4.9580 C 0 0 0 0 0 0 -0.1153 3.1918 -2.8400 C 0 0 0 0 0 0 -0.6786 0.4043 -2.5084 N 0 0 0 0 0 0 -1.0957 -0.6877 -1.8418 C 0 0 0 0 0 0 -2.0439 -1.3922 -2.1754 O 0 0 0 0 0 0 -0.3086 -1.0480 -0.5819 C 0 0 0 0 0 0 -0.2335 0.0920 0.3191 N 0 0 0 0 0 0 -1.0898 0.6049 1.2271 C 0 0 0 0 0 0 -0.5604 1.7210 1.7301 N 0 0 0 0 0 0 0.6544 1.8648 1.1000 N 0 0 0 0 0 0 0.8557 0.9014 0.2590 N 0 0 0 0 0 0 -2.4067 0.0792 1.6321 C 0 0 0 0 0 0 -3.3600 0.6436 2.5322 C 0 0 0 0 0 0 -4.4104 -0.1264 2.6286 N 0 0 0 0 0 0 -4.1365 -1.2067 1.7761 O 0 0 0 0 0 0 -2.8798 -1.0527 1.1687 N 0 0 0 0 0 0 -3.2725 1.8405 3.2548 N 0 0 0 0 0 0 -2.9995 2.4562 -7.9345 H 0 0 0 0 0 0 -3.8131 3.5864 -6.8449 H 0 0 0 0 0 0 -2.1765 3.9291 -7.4217 H 0 0 0 0 0 0 -3.1704 0.4988 -6.4203 H 0 0 0 0 0 0 -2.2598 -0.6941 -4.4868 H 0 0 0 0 0 0 -1.2850 4.1424 -5.1034 H 0 0 0 0 0 0 0.9009 2.7974 -2.8182 H 0 0 0 0 0 0 -0.0570 4.2483 -3.1031 H 0 0 0 0 0 0 -0.5375 3.1242 -1.8366 H 0 0 0 0 0 0 0.0884 0.9049 -2.0842 H 0 0 0 0 0 0 -0.7609 -1.8975 -0.0716 H 0 0 0 0 0 0 0.6988 -1.3563 -0.8634 H 0 0 0 0 0 0 -2.4510 2.4289 3.1949 H 0 0 0 0 0 0 -4.0163 2.1293 3.8719 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC00307398 > 3.06325 > 9.62522e-05 > 1 > ZINC00307398-285 $$$$ ZINC00313211 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.1732 1.9848 6.5508 C 0 0 0 0 0 0 -0.5850 0.7559 6.0657 C 0 0 0 0 0 0 -0.0363 -0.5587 6.4270 C 0 0 0 0 0 0 0.9714 -0.7565 7.1022 O 0 0 0 0 0 0 -0.7321 -1.6612 5.9361 N 0 0 0 0 0 0 -0.3750 -2.5728 6.1750 H 0 0 0 0 0 0 -1.8751 -1.6086 5.1589 C 0 0 0 0 0 0 -2.4388 -2.6188 4.7609 O 0 0 0 0 0 0 -2.3473 -0.3494 4.8573 N 0 0 0 0 0 0 -3.2004 -0.2488 4.3185 H 0 0 0 0 0 0 -1.7107 0.7897 5.2936 C 0 0 0 0 0 0 -2.5184 2.3134 4.7393 S 0 0 0 0 0 0 -2.1091 3.4652 5.5526 O 0 0 0 0 0 0 -3.9336 1.9917 4.5007 O 0 0 0 0 0 0 -1.8311 2.5703 3.1956 N 0 0 0 0 0 0 -1.6096 1.6026 2.2986 C 0 0 0 0 0 0 -2.6633 1.0929 1.5150 C 0 0 0 0 0 0 -2.4159 0.0497 0.6039 C 0 0 0 0 0 0 -1.1177 -0.4806 0.4803 C 0 0 0 0 0 0 -0.0657 0.0277 1.2679 C 0 0 0 0 0 0 -0.3055 1.0757 2.1900 C 0 0 0 0 0 0 0.6545 1.6136 3.0229 O 0 0 0 0 0 0 1.8966 0.9329 3.1308 C 0 0 0 0 0 0 -0.3796 2.4770 7.3512 H 0 0 0 0 0 0 1.1636 1.7395 6.9355 H 0 0 0 0 0 0 0.3209 2.6946 5.7376 H 0 0 0 0 0 0 -0.9746 3.0811 3.3453 H 0 0 0 0 0 0 -3.6608 1.4988 1.6126 H 0 0 0 0 0 0 -3.2221 -0.3433 0.0010 H 0 0 0 0 0 0 -0.9284 -1.2825 -0.2194 H 0 0 0 0 0 0 0.9154 -0.4055 1.1480 H 0 0 0 0 0 0 1.7571 -0.1097 3.4211 H 0 0 0 0 0 0 2.5017 1.4094 3.9023 H 0 0 0 0 0 0 2.4579 0.9771 2.1968 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC00313211 > -93.967 > 0.0001204 > 1 > ZINC00313211-286 $$$$ ZINC00330483 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -1.1290 5.7787 0.6547 C 0 0 0 0 0 0 -2.3445 4.9917 0.5141 N 0 0 0 0 0 0 -2.4013 3.6733 0.2492 C 0 0 0 0 0 0 -3.6338 2.9885 0.1267 C 0 0 0 0 0 0 -3.5314 1.6091 -0.1419 C 0 0 0 0 0 0 -4.6446 0.8424 -0.3040 O 0 0 0 0 0 0 -2.3559 0.9802 -0.2481 N 0 0 0 0 0 0 -4.3634 -0.0310 -0.5299 H 0 0 0 0 0 0 -1.2817 1.7300 -0.0789 C 0 0 0 0 0 0 -1.2278 3.0226 0.1643 N 0 0 0 0 0 0 -0.0888 1.0882 -0.1664 N 0 0 0 0 0 0 -4.9116 3.6229 0.2696 N 0 0 0 0 0 0 -5.9179 3.0282 1.1573 C 0 0 0 0 0 0 -6.6812 4.0184 1.9385 C 0 0 0 0 0 0 -7.2803 4.7974 2.5467 N 0 0 0 0 0 0 -5.3022 4.6013 -0.5677 C 0 0 0 0 0 0 -4.5467 5.1679 -1.3531 O 0 0 0 0 0 0 -0.5195 5.3958 1.4743 H 0 0 0 0 0 0 -0.5379 5.7328 -0.2609 H 0 0 0 0 0 0 -1.3687 6.8221 0.8598 H 0 0 0 0 0 0 -3.1499 5.4860 0.1455 H 0 0 0 0 0 0 -0.0836 0.1735 -0.5844 H 0 0 0 0 0 0 0.7295 1.6679 -0.2558 H 0 0 0 0 0 0 -6.6339 2.4429 0.5786 H 0 0 0 0 0 0 -5.4522 2.3554 1.8780 H 0 0 0 0 0 0 -6.3670 4.8521 -0.4430 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 7 2 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 7 9 1 0 0 0 9 11 1 0 0 0 9 10 2 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 3 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 M END > ZINC00330483 > -151.287 > 0.000128965 > 1 > ZINC00330483-287 $$$$ ZINC00331210 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -2.9645 3.5135 3.3474 C 0 0 0 0 0 0 -3.3527 3.2158 4.6738 C 0 0 0 0 0 0 -2.7569 3.9512 5.7100 C 0 0 0 0 0 0 -1.8262 4.9373 5.4572 C 0 0 0 0 0 0 -1.4228 5.2536 4.1506 C 0 0 0 0 0 0 -1.9938 4.5189 3.0824 C 0 0 0 0 0 0 -1.6142 4.8309 1.7563 N 0 0 0 0 0 0 -1.1281 3.9603 0.8556 C 0 0 0 0 0 0 -0.8438 4.6109 -0.2673 N 0 0 0 0 0 0 -1.1618 5.9323 0.0062 N 0 0 0 0 0 0 -1.6066 6.0724 1.2211 N 0 0 0 0 0 0 -0.8677 2.2316 1.1306 S 0 0 0 0 0 0 -0.3143 1.7550 -0.5434 C 0 0 0 0 0 0 -0.0067 0.2673 -0.7133 C 0 0 0 0 0 0 0.0284 -0.2275 -1.8382 O 0 0 0 0 0 0 0.2294 -0.4529 0.3920 N 0 0 0 0 0 0 0.5389 -1.8094 0.3077 N 0 0 0 0 0 0 -1.4199 5.4897 6.6280 O 0 0 0 0 0 0 -2.1314 4.8193 7.6371 C 0 0 0 0 0 0 -2.9638 3.8534 7.0469 O 0 0 0 0 0 0 -3.4189 2.9686 2.5323 H 0 0 0 0 0 0 -4.0865 2.4526 4.8878 H 0 0 0 0 0 0 -0.6982 6.0347 3.9709 H 0 0 0 0 0 0 0.5830 2.3177 -0.8031 H 0 0 0 0 0 0 -1.0836 2.0298 -1.2662 H 0 0 0 0 0 0 0.1852 -0.0108 1.3007 H 0 0 0 0 0 0 -0.3240 -2.3489 0.3476 H 0 0 0 0 0 0 0.9465 -1.9748 -0.6137 H 0 0 0 0 0 0 -1.4318 4.3338 8.3187 H 0 0 0 0 0 0 -2.7382 5.5346 8.1940 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00331210 > 22.0494 > 5.55044e-05 > 1 > ZINC00331210-288 $$$$ ZINC00338049 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.7137 -3.6853 2.7446 C 0 0 0 0 0 0 0.6338 -2.2814 2.7101 C 0 0 0 0 0 0 0.9131 -1.5872 1.5854 N 0 0 0 0 0 0 1.2707 -2.2706 0.4607 C 0 0 0 0 0 0 1.3422 -3.6936 0.5235 C 0 0 0 0 0 0 1.0707 -4.3932 1.6549 N 0 0 0 0 0 0 1.7293 -4.4697 -0.7050 C 0 0 0 0 0 0 1.8181 -5.6976 -0.7070 O 0 0 0 0 0 0 1.9797 -3.7613 -1.8069 N 0 0 0 0 0 0 2.2304 -4.2878 -2.6260 H 0 0 0 0 0 0 1.9269 -2.4303 -1.9440 C 0 0 0 0 0 0 2.1948 -1.9265 -3.0317 O 0 0 0 0 0 0 1.5862 -1.6593 -0.7998 N 0 0 0 0 0 0 1.4418 -0.1553 -0.9833 C 0 0 2 0 0 0 1.6619 0.0946 -2.0222 H 0 0 0 0 0 0 2.3199 0.6714 -0.0308 C 0 0 0 0 0 0 1.2991 1.5359 0.6976 C 0 0 2 0 0 0 1.0346 1.0769 1.6509 H 0 0 0 0 0 0 0.0853 1.5196 -0.2438 C 0 0 1 0 0 0 0.2377 2.2231 -1.0652 H 0 0 0 0 0 0 0.1157 0.1878 -0.7423 O 0 0 0 0 0 0 -1.2531 1.7724 0.4680 C 0 0 0 0 0 0 -2.2730 2.0560 -0.4735 O 0 0 0 0 0 0 1.8116 2.8367 0.9194 O 0 0 0 0 0 0 0.4925 -4.2387 3.6456 H 0 0 0 0 0 0 0.3486 -1.7149 3.5842 H 0 0 0 0 0 0 2.9056 0.0455 0.6425 H 0 0 0 0 0 0 3.0047 1.2674 -0.6359 H 0 0 0 0 0 0 -1.5284 0.9164 1.0853 H 0 0 0 0 0 0 -1.1574 2.6340 1.1302 H 0 0 0 0 0 0 -3.0950 2.1443 -0.0168 H 0 0 0 0 0 0 2.5436 2.7798 1.5148 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 M END > ZINC00338049 > 14_S_21_13_16_15 > 17_R_24_19_16_18 > 19_S_21_17_22_20 > 46.9911 > 0.00016191 > 1 > 14_S_21_13_16_15 > 17_R_24_19_16_18 > 19_S_21_17_22_20 > 14_S_21_13_16_15 > 17_R_24_19_16_18 > 19_S_21_17_22_20 > ZINC00338049-289 $$$$ ZINC00338236 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -3.3990 7.3606 -3.3110 C 0 0 0 0 0 0 -2.7469 6.6738 -4.3700 O 0 0 0 0 0 0 -2.2642 5.4042 -4.1197 C 0 0 0 0 0 0 -2.3153 4.5097 -5.2074 C 0 0 0 0 0 0 -1.8321 3.1955 -5.0952 C 0 0 0 0 0 0 -1.2963 2.7412 -3.8727 C 0 0 0 0 0 0 -1.2559 3.6230 -2.7698 C 0 0 0 0 0 0 -1.6943 4.9635 -2.8922 C 0 0 0 0 0 0 -1.5151 5.8190 -1.8351 O 0 0 0 0 0 0 -0.7062 3.1236 -1.4566 C 0 0 1 0 0 0 -1.3409 3.5395 -0.6754 H 0 0 0 0 0 0 -0.7922 1.5941 -1.3627 C 0 0 2 0 0 0 -1.8431 1.3139 -1.2741 H 0 0 0 0 0 0 -0.0281 1.0378 -0.1406 C 0 0 1 0 0 0 0.1733 -0.0222 -0.3071 H 0 0 0 0 0 0 1.3030 1.7739 0.1573 C 0 0 2 0 0 0 1.6331 1.5473 1.1721 H 0 0 0 0 0 0 1.2369 3.3076 -0.0372 C 0 0 1 0 0 0 2.2532 3.7037 -0.0795 H 0 0 0 0 0 0 0.6356 3.5617 -1.3038 O 0 0 0 0 0 0 0.5036 4.0611 1.0986 C 0 0 0 0 0 0 0.3870 5.4317 0.7520 O 0 0 0 0 0 0 2.3168 1.2809 -0.6907 O 0 0 0 0 0 0 -0.8666 1.0755 0.9996 O 0 0 0 0 0 0 -0.3423 0.9551 -2.5511 O 0 0 0 0 0 0 -0.7227 1.3653 -3.7863 C 0 0 0 0 0 0 -0.5593 0.6457 -4.7680 O 0 0 0 0 0 0 -2.8362 4.9477 -6.3865 O 0 0 0 0 0 0 -4.0955 8.0863 -3.7303 H 0 0 0 0 0 0 -3.9720 6.6872 -2.6714 H 0 0 0 0 0 0 -2.6831 7.9139 -2.7029 H 0 0 0 0 0 0 -1.8653 2.5414 -5.9559 H 0 0 0 0 0 0 -0.7786 5.5879 -1.2748 H 0 0 0 0 0 0 -0.4816 3.6518 1.3194 H 0 0 0 0 0 0 1.0810 3.9760 2.0202 H 0 0 0 0 0 0 0.0828 5.9170 1.5063 H 0 0 0 0 0 0 2.1664 1.6412 -1.5559 H 0 0 0 0 0 0 -0.5731 0.4065 1.6028 H 0 0 0 0 0 0 -3.0623 5.8637 -6.2900 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 26 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 39 1 0 0 0 M END > ZINC00338236 > 10_S_20_12_7_11 > 12_R_25_14_10_13 > 14_S_24_16_12_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 29.1273 > 6.74061e-05 > 1 > 10_S_20_12_7_11 > 12_R_25_14_10_13 > 14_S_24_16_12_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 10_S_20_12_7_11 > 12_R_25_14_10_13 > 14_S_24_16_12_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC00338236-290 $$$$ ZINC00340333 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.9830 3.2703 0.2651 C 0 0 0 0 0 0 -2.1980 3.9838 0.2452 C 0 0 0 0 0 0 -3.4048 3.3167 0.5233 C 0 0 0 0 0 0 -3.4078 1.9426 0.8265 C 0 0 0 0 0 0 -2.1927 1.2291 0.8446 C 0 0 0 0 0 0 -0.9715 1.8865 0.5745 C 0 0 0 0 0 0 0.2096 1.0975 0.5940 N 0 0 0 0 0 0 1.4920 1.4883 0.6823 C 0 0 0 0 0 0 1.8347 2.6354 0.9582 O 0 0 0 0 0 0 2.3681 0.4626 0.6027 N 0 0 0 0 0 0 2.2165 -0.6830 -0.3087 C 0 0 0 0 0 0 3.1714 -0.5142 -1.5042 C 0 0 0 0 0 0 4.5053 -0.3690 -1.0338 O 0 0 0 0 0 0 4.6719 0.7654 -0.1903 C 0 0 0 0 0 0 3.7607 0.6182 1.0385 C 0 0 0 0 0 0 -4.9432 4.2340 0.5199 S 0 0 0 0 0 0 -5.2312 4.6995 -0.8420 O 0 0 0 0 0 0 -5.9362 3.4809 1.2967 O 0 0 0 0 0 0 -4.5714 5.6125 1.4417 N 0 0 0 0 0 0 -0.0734 3.8062 0.0353 H 0 0 0 0 0 0 -2.2138 5.0389 0.0131 H 0 0 0 0 0 0 -4.3427 1.4450 1.0410 H 0 0 0 0 0 0 -2.2105 0.1740 1.0768 H 0 0 0 0 0 0 0.0818 0.1013 0.5466 H 0 0 0 0 0 0 2.4626 -1.5978 0.2321 H 0 0 0 0 0 0 1.2014 -0.8153 -0.6832 H 0 0 0 0 0 0 2.8916 0.3495 -2.1101 H 0 0 0 0 0 0 3.1208 -1.3882 -2.1541 H 0 0 0 0 0 0 4.4467 1.6823 -0.7379 H 0 0 0 0 0 0 5.7156 0.8268 0.1189 H 0 0 0 0 0 0 3.8935 1.4704 1.7081 H 0 0 0 0 0 0 4.0531 -0.2610 1.6133 H 0 0 0 0 0 0 -5.2985 6.3059 1.2799 H 0 0 0 0 0 0 -4.5393 5.3488 2.4237 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00340333 > -17.1064 > 0.000100959 > 1 > ZINC00340333-291 $$$$ ZINC00344344 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -3.6357 -2.1130 0.4623 C 0 0 0 0 0 0 -2.3217 -2.8381 0.2055 C 0 0 0 0 0 0 -2.2647 -4.2263 0.4492 C 0 0 0 0 0 0 -1.0789 -4.9668 0.2400 C 0 0 0 0 0 0 0.0828 -4.2879 -0.2152 C 0 0 0 0 0 0 0.0258 -2.8998 -0.4588 C 0 0 0 0 0 0 -1.1600 -2.1593 -0.2496 C 0 0 0 0 0 0 -1.1582 -0.6807 -0.5381 C 0 0 0 0 0 0 -2.0631 -0.1492 -1.1809 O 0 0 0 0 0 0 -0.1192 -0.0134 -0.0123 N 0 0 0 0 0 0 0.1075 1.3026 -0.4992 O 0 0 0 0 0 0 1.3968 -5.0130 -0.4718 C 0 0 0 0 0 0 -1.0807 -6.4453 0.5286 C 0 0 0 0 0 0 -0.1758 -6.9768 1.1714 O 0 0 0 0 0 0 -2.1197 -7.1127 0.0028 N 0 0 0 0 0 0 -2.3464 -8.4286 0.4898 O 0 0 0 0 0 0 -4.0771 -1.7835 -0.4792 H 0 0 0 0 0 0 -4.3599 -2.7549 0.9638 H 0 0 0 0 0 0 -3.4813 -1.2371 1.0932 H 0 0 0 0 0 0 -3.1462 -4.7284 0.8215 H 0 0 0 0 0 0 0.9073 -2.3976 -0.8311 H 0 0 0 0 0 0 0.7127 -0.4337 0.3736 H 0 0 0 0 0 0 0.7184 1.6809 0.1139 H 0 0 0 0 0 0 1.8382 -5.3423 0.4697 H 0 0 0 0 0 0 1.2425 -5.8890 -1.1026 H 0 0 0 0 0 0 2.1210 -4.3711 -0.9734 H 0 0 0 0 0 0 -2.9516 -6.6924 -0.3831 H 0 0 0 0 0 0 -2.9573 -8.8070 -0.1233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 23 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC00344344 > 53.8059 > 0.000101455 > 1 > ZINC00344344-292 $$$$ ZINC00346374 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -3.4988 -1.1518 0.0523 C 0 0 0 0 0 0 -2.4525 -0.0318 0.0534 C 0 0 0 0 0 0 -1.0963 -0.5555 0.0236 N 0 0 0 0 0 0 0.0651 0.1740 0.0165 C 0 0 0 0 0 0 -0.0508 1.4829 0.0416 N 0 0 0 0 0 0 1.1260 2.1021 0.0322 C 0 0 0 0 0 0 2.3300 1.5206 0.0024 N 0 0 0 0 0 0 2.2449 0.2057 -0.0199 C 0 0 0 0 0 0 1.1668 -0.5485 -0.0148 N 0 0 0 0 0 0 3.4266 -0.4894 -0.0521 N 0 0 0 0 0 0 4.7725 0.0599 -0.0728 C 0 0 0 0 0 0 5.8381 -1.0409 -0.1089 C 0 0 0 0 0 0 1.1179 3.6349 0.0584 C 0 0 0 0 0 0 0.0780 4.2978 0.0972 O 0 0 0 0 0 0 2.3379 4.1894 0.0349 N 0 0 0 0 0 0 2.5365 5.5766 0.0382 N 0 0 0 0 0 0 -3.4200 -1.7700 -0.8425 H 0 0 0 0 0 0 -3.3918 -1.7980 0.9241 H 0 0 0 0 0 0 -4.5060 -0.7344 0.0750 H 0 0 0 0 0 0 -2.5688 0.5933 0.9402 H 0 0 0 0 0 0 -2.5966 0.6209 -0.8090 H 0 0 0 0 0 0 -0.9598 -1.5524 0.0026 H 0 0 0 0 0 0 3.3114 -1.4900 -0.0701 H 0 0 0 0 0 0 4.8740 0.7103 -0.9428 H 0 0 0 0 0 0 4.9102 0.6878 0.8087 H 0 0 0 0 0 0 5.7743 -1.6868 0.7676 H 0 0 0 0 0 0 5.7381 -1.6639 -0.9984 H 0 0 0 0 0 0 6.8383 -0.6067 -0.1238 H 0 0 0 0 0 0 3.1143 3.5371 -0.0068 H 0 0 0 0 0 0 1.6889 6.0162 -0.3234 H 0 0 0 0 0 0 2.6527 5.8952 0.9988 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 M END > ZINC00346374 > -188.803 > 8.40016e-05 > 1 > ZINC00346374-293 $$$$ ZINC00349973 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -4.8148 4.6117 6.0026 C 0 0 0 0 0 0 -4.3213 3.3229 6.3382 O 0 0 0 0 0 0 -3.1655 2.8887 5.7289 C 0 0 0 0 0 0 -2.6953 1.6118 6.0938 C 0 0 0 0 0 0 -1.5219 1.0838 5.5220 C 0 0 0 0 0 0 -0.8042 1.8268 4.5621 C 0 0 0 0 0 0 -1.2591 3.1146 4.2031 C 0 0 0 0 0 0 -2.4333 3.6409 4.7769 C 0 0 0 0 0 0 0.3806 1.2859 4.0092 N 0 0 0 0 0 0 0.6389 1.1425 2.6983 C 0 0 0 0 0 0 1.8258 0.5640 2.5505 N 0 0 0 0 0 0 2.2679 0.3409 3.8453 N 0 0 0 0 0 0 1.3996 0.7547 4.7217 N 0 0 0 0 0 0 -0.4425 1.6081 1.3768 S 0 0 0 0 0 0 0.6524 1.2327 -0.0354 C 0 0 0 0 0 0 0.0508 1.5469 -1.4048 C 0 0 0 0 0 0 0.7871 1.7272 -2.3728 O 0 0 0 0 0 0 -1.2847 1.6025 -1.5020 N 0 0 0 0 0 0 -1.9012 1.8606 -2.7252 N 0 0 0 0 0 0 -4.0970 5.3924 6.2576 H 0 0 0 0 0 0 -5.0635 4.6800 4.9427 H 0 0 0 0 0 0 -5.7264 4.8058 6.5676 H 0 0 0 0 0 0 -3.2416 1.0336 6.8251 H 0 0 0 0 0 0 -1.1733 0.1054 5.8212 H 0 0 0 0 0 0 -0.7081 3.7082 3.4879 H 0 0 0 0 0 0 -2.7496 4.6268 4.4725 H 0 0 0 0 0 0 0.9199 0.1757 -0.0175 H 0 0 0 0 0 0 1.5790 1.7984 0.0702 H 0 0 0 0 0 0 -1.8567 1.4563 -0.6808 H 0 0 0 0 0 0 -2.0146 2.8670 -2.8328 H 0 0 0 0 0 0 -1.2624 1.5569 -3.4616 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00349973 > 13.5873 > 7.96399e-05 > 1 > ZINC00349973-294 $$$$ ZINC00356377 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.3547 -0.0924 -5.4650 C 0 0 0 0 0 0 -2.7281 0.3228 -4.1692 C 0 0 0 0 0 0 -2.8368 1.6985 -3.8811 C 0 0 0 0 0 0 -2.5707 2.6666 -4.8714 C 0 0 0 0 0 0 -2.1972 2.2515 -6.1672 C 0 0 0 0 0 0 -2.0876 0.8758 -6.4550 C 0 0 0 0 0 0 -1.6232 0.3649 -8.1075 S 0 0 0 0 0 0 -0.3089 0.9286 -8.4382 O 0 0 0 0 0 0 -1.9005 -1.0699 -8.2499 O 0 0 0 0 0 0 -2.7603 1.1654 -9.0833 N 0 0 0 0 0 0 -3.2872 2.2086 -2.2244 S 0 0 0 0 0 0 -4.5772 1.5969 -1.8815 O 0 0 0 0 0 0 -3.0742 3.6576 -2.1029 O 0 0 0 0 0 0 -2.1043 1.4360 -1.2629 N 0 0 1 0 0 0 -0.7414 1.9543 -1.2904 C 0 0 0 0 0 0 0.0439 1.2998 -0.1515 C 0 0 1 0 0 0 0.1282 0.2229 -0.3133 H 0 0 0 0 0 0 1.4239 1.9012 0.1045 C 0 0 0 0 0 0 1.6406 1.6854 1.5973 C 0 0 0 0 0 0 0.2800 1.2118 2.1161 C 0 0 0 0 0 0 -0.6317 1.5281 1.0746 O 0 0 0 0 0 0 -2.2692 -1.1432 -5.7028 H 0 0 0 0 0 0 -2.9345 -0.3990 -3.3915 H 0 0 0 0 0 0 -2.6550 3.7172 -4.6321 H 0 0 0 0 0 0 -1.9892 2.9746 -6.9433 H 0 0 0 0 0 0 -3.6498 0.6759 -9.0151 H 0 0 0 0 0 0 -2.4189 1.1503 -10.0420 H 0 0 0 0 0 0 -2.4259 1.4065 -0.2938 H 0 0 0 0 0 0 -0.7658 3.0368 -1.1533 H 0 0 0 0 0 0 -0.2827 1.7531 -2.2589 H 0 0 0 0 0 0 2.1979 1.4393 -0.5090 H 0 0 0 0 0 0 1.4200 2.9709 -0.1097 H 0 0 0 0 0 0 2.4134 0.9422 1.7965 H 0 0 0 0 0 0 1.9409 2.6172 2.0781 H 0 0 0 0 0 0 0.2832 0.1321 2.2749 H 0 0 0 0 0 0 -0.0042 1.6919 3.0530 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00356377 > 16_R_21_15_18_17 > -27.8937 > 0.000117733 > 1 > 14_R_11_15_28 > 16_R_21_15_18_17 > 14_R_11_15_28 > 16_R_21_15_18_17 > ZINC00356377-295 $$$$ ZINC00356380 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.4827 4.8021 -1.6219 C 0 0 0 0 0 0 -1.0775 5.4908 -2.7843 C 0 0 0 0 0 0 -1.4476 4.9958 -4.0521 C 0 0 0 0 0 0 -2.1947 3.8061 -4.1728 C 0 0 0 0 0 0 -2.6027 3.1192 -3.0103 C 0 0 0 0 0 0 -2.2557 3.6292 -1.7427 C 0 0 0 0 0 0 -2.8024 2.7689 -0.2713 S 0 0 0 0 0 0 -4.2660 2.8431 -0.1866 O 0 0 0 0 0 0 -1.9493 3.1781 0.8514 O 0 0 0 0 0 0 -2.4071 1.1497 -0.6015 N 0 0 0 0 0 0 -0.9958 5.9038 -5.5292 S 0 0 0 0 0 0 0.0472 6.8823 -5.1887 O 0 0 0 0 0 0 -0.8096 4.9425 -6.6241 O 0 0 0 0 0 0 -2.4207 6.7843 -5.8861 N 0 0 2 0 0 0 -2.8408 7.8436 -4.9714 C 0 0 0 0 0 0 -4.2346 7.5090 -4.4253 C 0 0 2 0 0 0 -4.9753 7.5752 -5.2244 H 0 0 0 0 0 0 -4.6823 8.3756 -3.2521 C 0 0 0 0 0 0 -5.6870 7.4687 -2.5754 C 0 0 0 0 0 0 -5.0349 6.0984 -2.7343 C 0 0 0 0 0 0 -4.2593 6.1729 -3.9297 O 0 0 0 0 0 0 -1.2194 5.1732 -0.6417 H 0 0 0 0 0 0 -0.4987 6.4004 -2.7125 H 0 0 0 0 0 0 -2.4649 3.4420 -5.1536 H 0 0 0 0 0 0 -3.1931 2.2168 -3.0790 H 0 0 0 0 0 0 -2.9124 0.5609 0.0572 H 0 0 0 0 0 0 -1.4031 1.0300 -0.4869 H 0 0 0 0 0 0 -3.1805 6.1287 -6.0622 H 0 0 0 0 0 0 -2.1200 7.9402 -4.1585 H 0 0 0 0 0 0 -2.8483 8.7967 -5.5009 H 0 0 0 0 0 0 -3.8489 8.5754 -2.5770 H 0 0 0 0 0 0 -5.1067 9.3300 -3.5654 H 0 0 0 0 0 0 -5.8749 7.7315 -1.5338 H 0 0 0 0 0 0 -6.6373 7.4948 -3.1106 H 0 0 0 0 0 0 -4.3657 5.8956 -1.8973 H 0 0 0 0 0 0 -5.7667 5.2913 -2.7817 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00356380 > 16_S_21_15_18_17 > -31.4687 > 0.000130847 > 1 > 14_S_11_15_28 > 16_S_21_15_18_17 > 14_S_11_15_28 > 16_S_21_15_18_17 > ZINC00356380-296 $$$$ ZINC00362134 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.3934 -2.9500 -0.5774 C 0 0 0 0 0 0 -0.8155 -2.0941 -0.9207 C 0 0 0 0 0 0 -1.9872 -2.7246 -1.3865 C 0 0 0 0 0 0 -3.1241 -1.9630 -1.7123 C 0 0 0 0 0 0 -3.1075 -0.5573 -1.5766 C 0 0 0 0 0 0 -1.9290 0.0697 -1.1140 C 0 0 0 0 0 0 -0.7798 -0.6851 -0.7823 C 0 0 0 0 0 0 0.3518 -0.1030 -0.3294 N 0 0 0 0 0 0 0.4808 1.3130 -0.0400 C 0 0 2 0 0 0 0.1612 1.8907 -0.9106 H 0 0 0 0 0 0 1.9324 1.6493 0.3220 C 0 0 2 0 0 0 2.3872 0.8187 0.8658 H 0 0 0 0 0 0 1.7544 2.8389 1.2481 C 0 0 2 0 0 0 2.5990 2.9725 1.9255 H 0 0 0 0 0 0 0.4718 2.4456 1.9917 C 0 0 2 0 0 0 0.7341 1.7072 2.7519 H 0 0 0 0 0 0 -0.3039 1.7203 1.0356 O 0 0 0 0 0 0 -0.3132 3.5888 2.6682 C 0 0 1 0 0 0 -0.2962 4.4953 2.0613 H 0 0 0 0 0 0 -1.7730 3.2188 2.9760 C 0 0 0 0 0 0 -2.3260 4.1948 3.8534 O 0 0 0 0 0 0 0.2244 3.8613 3.9441 O 0 0 0 0 0 0 1.6295 3.9834 0.4219 O 0 0 0 0 0 0 2.6898 2.0103 -0.8206 O 0 0 0 0 0 0 -4.3022 0.2439 -1.9076 N 0 3 0 0 0 0 -5.2966 -0.3448 -2.3201 O 0 0 0 0 0 0 -4.2486 1.4598 -1.7537 O 0 5 0 0 0 0 0.6308 -2.8653 0.4833 H 0 0 0 0 0 0 0.2123 -4.0027 -0.7960 H 0 0 0 0 0 0 1.2612 -2.6352 -1.1578 H 0 0 0 0 0 0 -2.0232 -3.7990 -1.4961 H 0 0 0 0 0 0 -4.0153 -2.4626 -2.0654 H 0 0 0 0 0 0 -1.9307 1.1437 -1.0044 H 0 0 0 0 0 0 0.9896 -0.7126 0.1592 H 0 0 0 0 0 0 -2.3518 3.1695 2.0519 H 0 0 0 0 0 0 -1.8323 2.2352 3.4456 H 0 0 0 0 0 0 -3.2525 4.0236 3.9460 H 0 0 0 0 0 0 -0.5100 4.2832 4.3861 H 0 0 0 0 0 0 2.1645 3.7571 -0.3355 H 0 0 0 0 0 0 2.5658 1.3250 -1.4629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC00362134 > 9_S_17_8_11_10 > 11_S_24_9_13_12 > 13_S_23_11_15_14 > 15_R_17_13_18_16 > 18_R_22_15_20_19 > 19.3893 > 0.000140265 > 1 > 9_S_17_8_11_10 > 11_S_24_9_13_12 > 13_S_23_11_15_14 > 15_R_17_13_18_16 > 18_R_22_15_20_19 > 9_S_17_8_11_10 > 11_S_24_9_13_12 > 13_S_23_11_15_14 > 15_R_17_13_18_16 > 18_R_22_15_20_19 > ZINC00362134-297 $$$$ ZINC00362136 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 8.1342 -2.5910 -3.3533 C 0 0 0 0 0 0 6.6813 -2.1715 -3.4863 C 0 0 0 0 0 0 6.1433 -1.2407 -2.5746 C 0 0 0 0 0 0 4.7995 -0.8357 -2.6752 C 0 0 0 0 0 0 3.9708 -1.3583 -3.6933 C 0 0 0 0 0 0 4.5115 -2.2907 -4.6026 C 0 0 0 0 0 0 5.8586 -2.7006 -4.5081 C 0 0 0 0 0 0 6.4044 -3.7061 -5.5069 C 0 0 0 0 0 0 2.6765 -1.0041 -3.8359 N 0 0 0 0 0 0 1.9569 -0.1569 -2.9068 C 0 0 1 0 0 0 2.5411 0.7449 -2.7085 H 0 0 0 0 0 0 0.5940 0.2073 -3.4820 C 0 0 1 0 0 0 0.1352 -0.6778 -3.9293 H 0 0 0 0 0 0 -0.1359 0.6323 -2.2259 C 0 0 2 0 0 0 0.1478 1.6445 -1.9296 H 0 0 0 0 0 0 0.3898 -0.4044 -1.2234 C 0 0 1 0 0 0 -0.2447 -1.2916 -1.2644 H 0 0 0 0 0 0 1.6870 -0.7887 -1.6959 O 0 0 0 0 0 0 0.5093 0.0817 0.2310 C 0 0 1 0 0 0 -0.4300 0.5497 0.5329 H 0 0 0 0 0 0 0.8555 -1.0447 1.2150 C 0 0 0 0 0 0 1.1107 -0.4195 2.4528 O 0 0 0 0 0 0 1.5541 1.0399 0.3088 O 0 0 0 0 0 0 -1.5242 0.5410 -2.4685 O 0 0 0 0 0 0 0.6721 1.2780 -4.3916 O 0 0 0 0 0 0 8.6885 -2.3418 -4.2583 H 0 0 0 0 0 0 8.6193 -2.0886 -2.5160 H 0 0 0 0 0 0 8.2077 -3.6656 -3.1851 H 0 0 0 0 0 0 6.7584 -0.8311 -1.7868 H 0 0 0 0 0 0 4.4245 -0.1287 -1.9521 H 0 0 0 0 0 0 3.8912 -2.6985 -5.3870 H 0 0 0 0 0 0 7.2365 -3.2765 -6.0651 H 0 0 0 0 0 0 6.7562 -4.6013 -4.9936 H 0 0 0 0 0 0 5.6431 -4.0111 -6.2251 H 0 0 0 0 0 0 2.1089 -1.6140 -4.4057 H 0 0 0 0 0 0 0.0391 -1.7621 1.3102 H 0 0 0 0 0 0 1.7428 -1.5922 0.8929 H 0 0 0 0 0 0 1.4465 0.4421 2.2220 H 0 0 0 0 0 0 2.3095 0.6283 -0.0918 H 0 0 0 0 0 0 -1.6908 1.0862 -3.2266 H 0 0 0 0 0 0 1.3943 1.0890 -4.9749 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00362136 > 10_R_18_9_12_11 > 12_R_25_10_14_13 > 14_S_24_12_16_15 > 16_S_18_14_19_17 > 19_R_23_16_21_20 > 17.7691 > 0.000121291 > 1 > 10_R_18_9_12_11 > 12_R_25_10_14_13 > 14_S_24_12_16_15 > 16_S_18_14_19_17 > 19_R_23_16_21_20 > 10_R_18_9_12_11 > 12_R_25_10_14_13 > 14_S_24_12_16_15 > 16_S_18_14_19_17 > 19_R_23_16_21_20 > ZINC00362136-298 $$$$ ZINC00367948 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 1.0452 -4.5022 3.5586 C 0 0 0 0 0 0 2.0815 -4.2883 2.4660 C 0 0 0 0 0 0 3.2361 -3.9830 2.7516 O 0 0 0 0 0 0 1.6730 -4.4374 1.2059 N 0 0 0 0 0 0 2.4964 -4.2038 0.0289 C 0 0 1 0 0 0 3.4871 -4.6421 0.1649 H 0 0 0 0 0 0 1.8119 -4.8695 -1.1847 C 0 0 2 0 0 0 1.9933 -5.9442 -1.1299 H 0 0 0 0 0 0 2.3326 -4.3723 -2.5505 C 0 0 2 0 0 0 3.2784 -4.8741 -2.7631 H 0 0 0 0 0 0 2.5733 -2.8437 -2.5737 C 0 0 1 0 0 0 1.6158 -2.3187 -2.5722 H 0 0 0 0 0 0 3.3472 -2.5052 -1.4273 O 0 0 0 0 0 0 2.6940 -2.6853 -0.2061 C 0 0 1 0 0 0 3.3309 -2.2815 0.5846 H 0 0 0 0 0 0 1.4439 -2.0601 -0.1533 O 0 0 0 0 0 0 1.3803 -0.6879 -0.0105 C 0 0 0 0 0 0 2.4895 0.1705 -0.2231 C 0 0 0 0 0 0 2.3636 1.5630 -0.0625 C 0 0 0 0 0 0 1.1285 2.1214 0.3090 C 0 0 0 0 0 0 0.0171 1.2836 0.5124 C 0 0 0 0 0 0 0.1340 -0.1157 0.3508 C 0 0 0 0 0 0 -1.0606 -0.9729 0.5661 C 0 0 0 0 0 0 -2.1637 -0.5463 0.9120 O 0 0 0 0 0 0 3.4086 -2.3901 -3.7868 C 0 0 0 0 0 0 3.2322 -1.0050 -4.0108 O 0 0 0 0 0 0 1.3627 -4.7590 -3.5223 O 0 0 0 0 0 0 0.3991 -4.7278 -1.1526 O 0 0 0 0 0 0 0.6333 -5.5097 3.5040 H 0 0 0 0 0 0 1.4974 -4.3705 4.5420 H 0 0 0 0 0 0 0.2323 -3.7831 3.4580 H 0 0 0 0 0 0 0.7068 -4.6471 0.9883 H 0 0 0 0 0 0 3.4507 -0.2151 -0.5272 H 0 0 0 0 0 0 3.2171 2.2033 -0.2310 H 0 0 0 0 0 0 1.0306 3.1906 0.4313 H 0 0 0 0 0 0 -0.9322 1.7197 0.7917 H 0 0 0 0 0 0 -0.9005 -2.0376 0.3973 H 0 0 0 0 0 0 4.4647 -2.6205 -3.6385 H 0 0 0 0 0 0 3.0910 -2.9105 -4.6905 H 0 0 0 0 0 0 3.9016 -0.6936 -4.6013 H 0 0 0 0 0 0 1.5859 -4.3701 -4.3558 H 0 0 0 0 0 0 0.1603 -4.8037 -2.0749 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC00367948 > 5_S_4_14_7_6 > 7_R_28_9_5_8 > 9_R_27_11_7_10 > 11_S_13_9_25_12 > 14_S_16_13_5_15 > 14.9859 > 6.58053e-05 > 1 > 5_S_4_14_7_6 > 7_R_28_9_5_8 > 9_R_27_11_7_10 > 11_S_13_9_25_12 > 14_S_16_13_5_15 > 5_S_4_14_7_6 > 7_R_28_9_5_8 > 9_R_27_11_7_10 > 11_S_13_9_25_12 > 14_S_16_13_5_15 > ZINC00367948-299 $$$$ ZINC00368004 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.0959 2.1973 3.9719 C 0 0 0 0 0 0 2.0536 1.1269 3.6172 C 0 0 0 0 0 0 0.9283 1.0756 4.6543 C 0 0 0 0 0 0 1.4440 1.4286 2.3707 O 0 0 0 0 0 0 2.1990 1.0316 1.2332 C 0 0 0 0 0 0 1.3876 1.4421 0.0006 C 0 0 1 0 0 0 1.1392 2.5029 0.0712 H 0 0 0 0 0 0 2.1341 1.1723 -1.3165 C 0 0 0 0 0 0 1.4233 1.6936 -2.4801 N 0 0 0 0 0 0 1.5842 2.9185 -3.1229 C 0 0 0 0 0 0 2.4615 4.0408 -2.8018 C 0 0 0 0 0 0 3.2122 4.0502 -1.8287 O 0 0 0 0 0 0 2.3595 5.0667 -3.6673 N 0 0 0 0 0 0 2.9456 5.8652 -3.4936 H 0 0 0 0 0 0 1.5438 5.1498 -4.7512 C 0 0 0 0 0 0 1.5659 6.1624 -5.4480 O 0 0 0 0 0 0 0.7218 4.0871 -5.0184 N 0 0 0 0 0 0 0.7388 2.9376 -4.1824 C 0 0 0 0 0 0 -0.0024 1.7622 -4.2471 N 0 0 0 0 0 0 0.4485 1.0869 -3.1933 C 0 0 0 0 0 0 -0.0328 -0.1422 -2.8127 N 0 0 0 0 0 0 -0.1811 4.1278 -6.1694 C 0 0 0 0 0 0 0.2023 0.6739 0.0447 O 0 0 0 0 0 0 2.6507 3.1926 3.9769 H 0 0 0 0 0 0 3.5179 2.0176 4.9610 H 0 0 0 0 0 0 3.9256 2.2080 3.2660 H 0 0 0 0 0 0 2.5278 0.1442 3.5804 H 0 0 0 0 0 0 0.1934 0.3136 4.3939 H 0 0 0 0 0 0 1.3149 0.8366 5.6453 H 0 0 0 0 0 0 0.4066 2.0309 4.7195 H 0 0 0 0 0 0 2.3847 -0.0441 1.2404 H 0 0 0 0 0 0 3.1662 1.5349 1.2220 H 0 0 0 0 0 0 3.1314 1.6082 -1.2854 H 0 0 0 0 0 0 2.2914 0.1015 -1.4532 H 0 0 0 0 0 0 0.0071 -0.2890 -1.8068 H 0 0 0 0 0 0 -0.9044 -0.4122 -3.2397 H 0 0 0 0 0 0 -0.8813 4.9586 -6.0743 H 0 0 0 0 0 0 0.3836 4.2645 -7.0925 H 0 0 0 0 0 0 -0.7654 3.2133 -6.2731 H 0 0 0 0 0 0 -0.1221 0.7625 0.9342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00368004 > 6_R_23_5_8_7 > -66.3038 > 5.89464e-05 > 1 > 6_R_23_5_8_7 > 6_R_23_5_8_7 > ZINC00368004-300 $$$$ ZINC00368004 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 3.2095 1.7620 4.0660 C 0 0 0 0 0 0 1.9069 1.0861 3.6140 C 0 0 0 0 0 0 0.7603 1.3745 4.5869 C 0 0 0 0 0 0 1.5038 1.5902 2.3481 O 0 0 0 0 0 0 2.1680 1.0020 1.2387 C 0 0 0 0 0 0 1.5968 1.6849 -0.0080 C 0 0 1 0 0 0 1.6967 2.7667 0.0986 H 0 0 0 0 0 0 2.2664 1.2267 -1.3166 C 0 0 0 0 0 0 1.5318 1.6971 -2.5096 N 0 0 0 0 0 0 1.6045 2.9164 -3.1306 C 0 0 0 0 0 0 2.4151 4.1332 -2.8355 C 0 0 0 0 0 0 3.2080 4.1830 -1.9014 O 0 0 0 0 0 0 2.1925 5.1556 -3.6811 N 0 0 0 0 0 0 2.7219 5.9974 -3.5147 H 0 0 0 0 0 0 1.3349 5.1895 -4.7300 C 0 0 0 0 0 0 1.2433 6.2024 -5.4110 O 0 0 0 0 0 0 0.5923 4.0700 -4.9906 N 0 0 0 0 0 0 0.7371 2.9235 -4.1644 C 0 0 0 0 0 0 0.5978 0.9752 -3.1631 C 0 0 0 0 0 0 0.2141 -0.2582 -2.8512 N 0 0 0 0 0 0 -0.3488 4.0734 -6.1154 C 0 0 0 0 0 0 0.2245 1.3577 -0.0537 O 0 0 0 0 0 0 3.1033 2.8470 4.0884 H 0 0 0 0 0 0 3.4881 1.4371 5.0690 H 0 0 0 0 0 0 4.0445 1.5220 3.4090 H 0 0 0 0 0 0 2.0478 0.0045 3.5652 H 0 0 0 0 0 0 -0.1605 0.8903 4.2609 H 0 0 0 0 0 0 0.9895 1.0054 5.5871 H 0 0 0 0 0 0 0.5643 2.4444 4.6632 H 0 0 0 0 0 0 2.0027 -0.0766 1.2096 H 0 0 0 0 0 0 3.2432 1.1736 1.2963 H 0 0 0 0 0 0 3.2930 1.5913 -1.3700 H 0 0 0 0 0 0 2.3338 0.1384 -1.3531 H 0 0 0 0 0 0 0.4661 -0.6547 -1.9525 H 0 0 0 0 0 0 -0.5493 -0.7498 -3.2947 H 0 0 0 0 0 0 -1.1110 4.8424 -5.9730 H 0 0 0 0 0 0 0.1707 4.2968 -7.0497 H 0 0 0 0 0 0 -0.8625 3.1222 -6.2480 H 0 0 0 0 0 0 -0.0845 1.4594 0.8418 H 0 0 0 0 0 0 0.1143 1.7030 -4.1868 N 0 3 0 0 0 0 -0.5986 1.3964 -4.8345 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 40 2 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC00368004 > 6_R_22_5_8_7 > -41.7714 > 4.9532e-05 > 1 > 6_R_22_5_8_7 > 6_R_22_5_8_7 > ZINC00368004-301 $$$$ ZINC00369110 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.5395 4.8632 3.7762 C 0 0 0 0 0 0 0.2175 5.5292 4.9740 C 0 0 0 0 0 0 0.1603 6.9355 5.0037 C 0 0 0 0 0 0 0.4226 7.6728 3.8352 C 0 0 0 0 0 0 0.7420 7.0066 2.6367 C 0 0 0 0 0 0 0.8056 5.5983 2.5970 C 0 0 0 0 0 0 1.1166 5.0035 1.4278 N 0 0 0 0 0 0 1.2249 3.5697 1.2423 C 0 0 2 0 0 0 1.9476 3.1878 1.9696 H 0 0 0 0 0 0 1.6827 3.3051 -0.1994 C 0 0 1 0 0 0 2.6426 3.7960 -0.3701 H 0 0 0 0 0 0 1.8103 1.7789 -0.4378 C 0 0 2 0 0 0 1.9665 1.5854 -1.5007 H 0 0 0 0 0 0 0.5590 1.0123 0.0438 C 0 0 1 0 0 0 0.7793 -0.0546 0.1053 H 0 0 0 0 0 0 0.0856 1.5166 1.4294 C 0 0 1 0 0 0 0.8339 1.2232 2.1690 H 0 0 0 0 0 0 -0.0083 2.9418 1.3876 O 0 0 0 0 0 0 -1.2733 0.9435 1.8671 C 0 0 0 0 0 0 -1.4186 1.0462 3.2738 O 0 0 0 0 0 0 -0.4729 1.1561 -0.9147 O 0 0 0 0 0 0 2.9598 1.2845 0.2217 O 0 0 0 0 0 0 0.7197 3.8890 -1.0484 O 0 0 0 0 0 0 -0.1499 7.5916 6.1569 O 0 0 0 0 0 0 0.5604 3.7831 3.7793 H 0 0 0 0 0 0 0.0126 4.9462 5.8592 H 0 0 0 0 0 0 0.3779 8.7516 3.8578 H 0 0 0 0 0 0 0.9410 7.5923 1.7518 H 0 0 0 0 0 0 1.0690 5.5525 0.5791 H 0 0 0 0 0 0 -2.0899 1.4567 1.3575 H 0 0 0 0 0 0 -1.3391 -0.1109 1.5956 H 0 0 0 0 0 0 -2.3075 0.8187 3.5004 H 0 0 0 0 0 0 -0.4711 2.0688 -1.1791 H 0 0 0 0 0 0 3.7250 1.5855 -0.2461 H 0 0 0 0 0 0 -0.0115 4.0607 -0.4611 H 0 0 0 0 0 0 -0.3223 7.0160 6.8857 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00369110 > 8_S_18_7_10_9 > 10_R_23_8_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > 13.3169 > 0.000121599 > 1 > 8_S_18_7_10_9 > 10_R_23_8_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > 8_S_18_7_10_9 > 10_R_23_8_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > ZINC00369110-302 $$$$ ZINC00371441 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.9439 3.1446 1.9088 C 0 0 0 0 0 0 -1.6846 3.5937 3.0222 C 0 0 0 0 0 0 -2.4613 2.6750 3.7581 C 0 0 0 0 0 0 -2.5133 1.3152 3.3884 C 0 0 0 0 0 0 -1.7731 0.8664 2.2741 C 0 0 0 0 0 0 -0.9880 1.7835 1.5450 C 0 0 0 0 0 0 -0.0483 1.2294 0.1248 S 0 0 0 0 0 0 -0.5227 -0.1065 -0.2573 O 0 0 0 0 0 0 1.3760 1.5024 0.3507 O 0 0 0 0 0 0 -0.5625 2.2840 -1.1037 N 0 0 0 0 0 0 -3.3829 3.2351 5.1883 S 0 0 0 0 0 0 -3.4566 4.7028 5.1675 O 0 0 0 0 0 0 -4.5935 2.4106 5.2985 O 0 0 0 0 0 0 -2.3660 2.7841 6.4967 N 0 0 2 0 0 0 -1.0889 3.4631 6.7281 C 0 0 0 0 0 0 0.0685 2.7438 6.0042 C 0 0 0 0 0 0 1.1145 2.4325 7.0775 C 0 0 0 0 0 0 0.3212 2.3517 8.3788 C 0 0 0 0 0 0 -0.7461 3.4340 8.2260 C 0 0 0 0 0 0 -0.3389 3.8295 1.3315 H 0 0 0 0 0 0 -1.6598 4.6328 3.3189 H 0 0 0 0 0 0 -3.1225 0.6292 3.9596 H 0 0 0 0 0 0 -1.8015 -0.1723 1.9764 H 0 0 0 0 0 0 -1.4877 1.9961 -1.4146 H 0 0 0 0 0 0 0.1043 2.2237 -1.8704 H 0 0 0 0 0 0 -2.3626 1.7790 6.6544 H 0 0 0 0 0 0 -1.1723 4.5009 6.3984 H 0 0 0 0 0 0 -0.2656 1.8103 5.5494 H 0 0 0 0 0 0 0.4913 3.3545 5.2051 H 0 0 0 0 0 0 1.8325 3.2518 7.1387 H 0 0 0 0 0 0 1.6734 1.5197 6.8679 H 0 0 0 0 0 0 0.9439 2.4982 9.2622 H 0 0 0 0 0 0 -0.1543 1.3736 8.4647 H 0 0 0 0 0 0 -0.3221 4.3972 8.5149 H 0 0 0 0 0 0 -1.6114 3.2647 8.8692 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00371441 > -16.1341 > 9.37724e-05 > 1 > 14_S_11_15_26 > 14_S_11_15_26 > ZINC00371441-303 $$$$ ZINC00372337 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -4.5375 5.8393 3.5543 C 0 0 0 0 0 0 -4.3173 5.7098 2.1658 C 0 0 0 0 0 0 -3.3058 4.8525 1.6891 C 0 0 0 0 0 0 -2.5308 4.1369 2.6206 C 0 0 0 0 0 0 -2.7289 4.2539 4.0147 C 0 0 0 0 0 0 -3.7480 5.1164 4.4748 C 0 0 0 0 0 0 -1.8266 3.4546 4.6938 N 0 0 0 0 0 0 -1.0828 2.8559 3.8129 N 0 0 0 0 0 0 -1.4889 3.2288 2.5641 N 0 0 0 0 0 0 -0.7939 2.7156 1.3918 C 0 0 2 0 0 0 -1.3672 3.0361 0.5200 H 0 0 0 0 0 0 -0.6172 1.1763 1.4009 C 0 0 2 0 0 0 -0.1137 0.8762 2.3212 H 0 0 0 0 0 0 0.2104 0.7546 0.1739 C 0 0 2 0 0 0 0.5025 -0.2918 0.2809 H 0 0 0 0 0 0 1.4734 1.6169 -0.0153 C 0 0 2 0 0 0 2.2117 1.3489 0.7429 H 0 0 0 0 0 0 1.1461 3.1260 0.1138 C 0 0 1 0 0 0 0.5111 3.4399 -0.7178 H 0 0 0 0 0 0 0.4703 3.3080 1.3543 O 0 0 0 0 0 0 2.4024 4.0134 0.1543 C 0 0 0 0 0 0 2.0474 5.3603 -0.1008 O 0 0 0 0 0 0 1.9827 1.3114 -1.3077 O 0 0 0 0 0 0 -0.5804 0.8550 -1.0021 O 0 0 0 0 0 0 -1.8396 0.4868 1.2592 O 0 0 0 0 0 0 -5.3138 6.4971 3.9167 H 0 0 0 0 0 0 -4.9246 6.2685 1.4681 H 0 0 0 0 0 0 -3.1311 4.7491 0.6286 H 0 0 0 0 0 0 -3.9169 5.2199 5.5362 H 0 0 0 0 0 0 2.9101 3.9265 1.1158 H 0 0 0 0 0 0 3.1095 3.7026 -0.6161 H 0 0 0 0 0 0 2.7954 5.9136 0.0650 H 0 0 0 0 0 0 2.3407 0.4341 -1.2962 H 0 0 0 0 0 0 0.0433 1.0598 -1.6950 H 0 0 0 0 0 0 -1.9736 0.4496 0.3146 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 M END > ZINC00372337 > 10_S_20_9_12_11 > 12_S_25_10_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 45.5619 > 9.53617e-05 > 1 > 10_S_20_9_12_11 > 12_S_25_10_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 10_S_20_9_12_11 > 12_S_25_10_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC00372337-304 $$$$ ZINC00377359 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 9.3736 -0.7074 0.7823 C 0 0 0 0 0 0 7.7085 -0.3608 1.4125 S 0 0 0 0 0 0 6.7420 0.1125 0.0114 C 0 0 0 0 0 0 5.3954 0.4525 0.1264 C 0 0 0 0 0 0 4.5285 0.5089 1.2011 C 0 0 0 0 0 0 3.3231 0.9190 0.6536 N 0 0 0 0 0 0 3.4342 1.0948 -0.7175 N 0 0 0 0 0 0 4.7184 0.8065 -1.0156 C 0 0 0 0 0 0 5.3356 0.8224 -2.2031 N 0 0 0 0 0 0 6.6231 0.4871 -2.2175 C 0 0 0 0 0 0 7.3684 0.1299 -1.1742 N 0 0 0 0 0 0 2.0092 1.0896 1.3568 C 0 0 1 0 0 0 2.2704 1.1796 2.4120 H 0 0 0 0 0 0 1.2399 2.2919 0.8056 C 0 0 1 0 0 0 1.9226 3.0540 0.4256 H 0 0 0 0 0 0 0.3710 1.6851 -0.2930 C 0 0 1 0 0 0 0.8441 1.8505 -1.2627 H 0 0 0 0 0 0 0.3157 0.1759 0.0313 C 0 0 2 0 0 0 -0.6767 -0.0756 0.4097 H 0 0 0 0 0 0 1.2429 -0.0442 1.0937 O 0 0 0 0 0 0 0.6695 -0.7390 -1.1596 C 0 0 0 0 0 0 0.0510 -2.0027 -1.0093 O 0 0 0 0 0 0 -0.9229 2.2924 -0.2739 O 0 0 0 0 0 0 0.4019 2.8855 1.7750 O 0 0 0 0 0 0 9.3390 -1.5097 0.0451 H 0 0 0 0 0 0 9.7894 0.1805 0.3057 H 0 0 0 0 0 0 10.0330 -1.0085 1.5955 H 0 0 0 0 0 0 4.6293 0.3008 2.2567 H 0 0 0 0 0 0 7.1155 0.5034 -3.1781 H 0 0 0 0 0 0 0.3073 -0.3073 -2.0933 H 0 0 0 0 0 0 1.7474 -0.8616 -1.2608 H 0 0 0 0 0 0 0.4373 -2.6072 -1.6251 H 0 0 0 0 0 0 -1.4799 1.8260 -0.8816 H 0 0 0 0 0 0 -0.4373 2.9182 1.3140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 M END > ZINC00377359 > 12_R_20_6_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > -63.4515 > 0.000121455 > 1 > 12_R_20_6_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 12_R_20_6_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > ZINC00377359-305 $$$$ ZINC00386189 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -4.0334 -0.4907 1.0288 C 0 0 0 0 0 0 -4.4310 0.9229 0.6474 C 0 0 0 0 0 0 -5.7714 1.3355 0.7947 C 0 0 0 0 0 0 -6.1647 2.6423 0.4483 C 0 0 0 0 0 0 -5.1957 3.5441 -0.0516 C 0 0 0 0 0 0 -3.8548 3.1326 -0.2000 C 0 0 0 0 0 0 -3.4594 1.8182 0.1479 C 0 0 0 0 0 0 -2.1688 1.3479 0.0307 O 0 0 0 0 0 0 -1.1714 2.2246 -0.4967 C 0 0 0 0 0 0 0.1699 1.4899 -0.5526 C 0 0 0 0 0 0 1.1649 2.0213 -1.0286 O 0 0 0 0 0 0 0.2150 0.2552 -0.0659 N 0 0 0 0 0 0 -5.6125 5.2325 -0.5170 S 0 0 0 0 0 0 -6.3537 5.8927 0.5646 O 0 0 0 0 0 0 -4.4154 5.8601 -1.0931 O 0 0 0 0 0 0 -6.6870 5.0457 -1.8221 N 0 0 0 0 0 0 -7.8272 3.0718 0.6493 Cl 0 0 0 0 0 0 -3.2840 -0.4705 1.8204 H 0 0 0 0 0 0 -4.8872 -1.0676 1.3853 H 0 0 0 0 0 0 -3.6103 -1.0090 0.1679 H 0 0 0 0 0 0 -6.5135 0.6494 1.1767 H 0 0 0 0 0 0 -3.1451 3.8505 -0.5800 H 0 0 0 0 0 0 -1.0572 3.1074 0.1342 H 0 0 0 0 0 0 -1.4327 2.5484 -1.5054 H 0 0 0 0 0 0 1.0850 -0.2502 -0.0886 H 0 0 0 0 0 0 -0.6363 -0.1328 0.3109 H 0 0 0 0 0 0 -7.2650 5.8814 -1.8812 H 0 0 0 0 0 0 -6.1522 4.9067 -2.6759 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC00386189 > -36.9287 > 9.88502e-05 > 1 > ZINC00386189-306 $$$$ ZINC00386190 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -3.3796 -0.2704 -0.3295 C 0 0 0 0 0 0 -3.8941 1.1470 -0.1620 C 0 0 0 0 0 0 -5.2755 1.4071 -0.2766 C 0 0 0 0 0 0 -5.7757 2.7145 -0.1260 C 0 0 0 0 0 0 -4.8736 3.7711 0.1395 C 0 0 0 0 0 0 -3.4928 3.5125 0.2569 C 0 0 0 0 0 0 -2.9892 2.1977 0.1073 C 0 0 0 0 0 0 -1.6538 1.8711 0.2074 O 0 0 0 0 0 0 -0.7221 2.9092 0.5180 C 0 0 0 0 0 0 0.6865 2.3165 0.6017 C 0 0 0 0 0 0 1.6446 3.0018 0.9350 O 0 0 0 0 0 0 0.8316 1.0317 0.2990 N 0 0 0 0 0 0 -5.4244 5.4705 0.3532 S 0 0 0 0 0 0 -4.3071 6.2696 0.8778 O 0 0 0 0 0 0 -6.1340 5.8837 -0.8641 O 0 0 0 0 0 0 -6.5949 5.3808 1.6047 N 0 0 2 0 0 0 -6.1651 5.0773 2.9689 C 0 0 0 0 0 0 -7.4825 2.9573 -0.2636 Cl 0 0 0 0 0 0 -2.8549 -0.5907 0.5712 H 0 0 0 0 0 0 -4.1902 -0.9749 -0.5177 H 0 0 0 0 0 0 -2.6847 -0.3220 -1.1682 H 0 0 0 0 0 0 -5.9653 0.6013 -0.4818 H 0 0 0 0 0 0 -2.8403 4.3480 0.4584 H 0 0 0 0 0 0 -0.9622 3.3731 1.4761 H 0 0 0 0 0 0 -0.7282 3.6805 -0.2536 H 0 0 0 0 0 0 1.7478 0.6178 0.3438 H 0 0 0 0 0 0 0.0072 0.5147 0.0343 H 0 0 0 0 0 0 -7.4255 4.8805 1.2876 H 0 0 0 0 0 0 -5.4060 5.7925 3.2902 H 0 0 0 0 0 0 -7.0113 5.1430 3.6529 H 0 0 0 0 0 0 -5.7439 4.0733 3.0241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC00386190 > -31.1577 > 9.86754e-05 > 1 > 16_S_13_17_28 > 16_S_13_17_28 > ZINC00386190-307 $$$$ ZINC00386192 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -7.7202 5.2705 -3.3865 C 0 0 0 0 0 0 -7.4621 4.9636 -1.9077 C 0 0 0 0 0 0 -6.1559 5.4828 -1.5005 N 0 0 2 0 0 0 -5.6833 5.3318 0.1432 S 0 0 0 0 0 0 -6.8484 5.6909 0.9619 O 0 0 0 0 0 0 -4.4368 6.1003 0.2679 O 0 0 0 0 0 0 -5.3007 3.5764 0.3143 C 0 0 0 0 0 0 -3.9607 3.2053 0.0775 C 0 0 0 0 0 0 -3.5460 1.8571 0.1938 C 0 0 0 0 0 0 -4.5001 0.8806 0.5527 C 0 0 0 0 0 0 -5.8411 1.2481 0.7843 C 0 0 0 0 0 0 -6.2554 2.5891 0.6669 C 0 0 0 0 0 0 -7.9284 2.9283 0.9419 Cl 0 0 0 0 0 0 -4.0837 -0.5720 0.6869 C 0 0 0 0 0 0 -2.2535 1.4292 -0.0222 O 0 0 0 0 0 0 -1.2769 2.3936 -0.4194 C 0 0 0 0 0 0 0.0700 1.6957 -0.6218 C 0 0 0 0 0 0 1.0489 2.3098 -1.0264 O 0 0 0 0 0 0 0.1381 0.3994 -0.3421 N 0 0 0 0 0 0 -7.7276 6.3442 -3.5768 H 0 0 0 0 0 0 -6.9588 4.8195 -4.0239 H 0 0 0 0 0 0 -8.6874 4.8753 -3.6990 H 0 0 0 0 0 0 -7.4946 3.8871 -1.7402 H 0 0 0 0 0 0 -8.2402 5.4103 -1.2855 H 0 0 0 0 0 0 -6.0359 6.4588 -1.7668 H 0 0 0 0 0 0 -3.2672 3.9860 -0.1940 H 0 0 0 0 0 0 -6.5701 0.4975 1.0534 H 0 0 0 0 0 0 -3.3180 -0.6747 1.4564 H 0 0 0 0 0 0 -4.9251 -1.2097 0.9593 H 0 0 0 0 0 0 -3.6742 -0.9358 -0.2559 H 0 0 0 0 0 0 -1.1575 3.1632 0.3449 H 0 0 0 0 0 0 -1.5639 2.8742 -1.3560 H 0 0 0 0 0 0 1.0119 -0.0843 -0.4646 H 0 0 0 0 0 0 -0.7011 -0.0548 -0.0155 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00386192 > -28.3367 > 0.000198457 > 1 > 3_R_4_2_25 > 3_R_4_2_25 > ZINC00386192-308 $$$$ ZINC00386582 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -4.7555 6.0398 2.3827 C 0 0 0 0 0 0 -4.5326 4.5495 2.5359 C 0 0 0 0 0 0 -5.3600 3.7935 3.3914 C 0 0 0 0 0 0 -5.1483 2.4085 3.5360 C 0 0 0 0 0 0 -4.1124 1.7720 2.8249 C 0 0 0 0 0 0 -3.2774 2.5292 1.9764 C 0 0 0 0 0 0 -3.4889 3.9140 1.8320 C 0 0 0 0 0 0 -3.8796 0.0317 3.0273 S 0 0 0 0 0 0 -3.2425 -0.6071 1.4512 C 0 0 2 0 0 0 -3.8584 -0.1690 0.6633 H 0 0 0 0 0 0 -3.3526 -2.1425 1.4123 C 0 0 2 0 0 0 -2.7041 -2.5569 2.1874 H 0 0 0 0 0 0 -2.9304 -2.6589 0.0330 C 0 0 1 0 0 0 -3.6572 -2.3337 -0.7142 H 0 0 0 0 0 0 -1.5395 -2.1334 -0.3499 C 0 0 1 0 0 0 -1.3650 -2.3323 -1.4084 H 0 0 0 0 0 0 -1.4067 -0.6105 -0.0884 C 0 0 1 0 0 0 -2.0303 -0.0937 -0.8208 H 0 0 0 0 0 0 -1.8788 -0.2864 1.2211 O 0 0 0 0 0 0 0.0341 -0.0922 -0.2172 C 0 0 0 0 0 0 0.0234 1.3004 -0.4821 O 0 0 0 0 0 0 -0.5953 -2.9012 0.3669 O 0 0 0 0 0 0 -2.9172 -4.0758 0.0945 O 0 0 0 0 0 0 -4.6806 -2.5762 1.6496 O 0 0 0 0 0 0 -4.1729 6.5853 3.1254 H 0 0 0 0 0 0 -4.4528 6.3792 1.3916 H 0 0 0 0 0 0 -5.8076 6.2928 2.5172 H 0 0 0 0 0 0 -6.1578 4.2709 3.9417 H 0 0 0 0 0 0 -5.7836 1.8335 4.1935 H 0 0 0 0 0 0 -2.4634 2.0669 1.4381 H 0 0 0 0 0 0 -2.8410 4.4836 1.1814 H 0 0 0 0 0 0 0.5435 -0.5919 -1.0423 H 0 0 0 0 0 0 0.6016 -0.3122 0.6884 H 0 0 0 0 0 0 0.9001 1.6331 -0.3603 H 0 0 0 0 0 0 -1.0081 -3.7606 0.4220 H 0 0 0 0 0 0 -3.7295 -4.3013 0.5373 H 0 0 0 0 0 0 -4.9733 -2.1247 2.4320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC00386582 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > 22.9408 > 0.000122106 > 1 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > ZINC00386582-309 $$$$ ZINC00389665 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.2267 -0.0317 3.1399 C 0 0 0 0 0 0 -0.3026 0.3229 2.1206 O 0 0 0 0 0 0 -0.1528 -0.5407 1.0532 C 0 0 0 0 0 0 0.0625 0.0734 -0.1955 C 0 0 0 0 0 0 0.2394 -0.6891 -1.3602 C 0 0 0 0 0 0 0.2068 -2.0966 -1.2948 C 0 0 0 0 0 0 0.0028 -2.7341 -0.0464 C 0 0 0 0 0 0 -0.1629 -1.9621 1.1335 C 0 0 0 0 0 0 -0.3008 -2.5966 2.3377 O 0 0 0 0 0 0 0.0337 -4.2543 -0.0333 C 0 0 2 0 0 0 1.0835 -4.5445 0.0479 H 0 0 0 0 0 0 -0.5573 -4.7662 -1.3589 C 0 0 2 0 0 0 -1.5957 -4.4417 -1.4434 H 0 0 0 0 0 0 -0.4917 -6.3006 -1.3881 C 0 0 1 0 0 0 0.5466 -6.6278 -1.4725 H 0 0 0 0 0 0 -1.1369 -6.8846 -0.1180 C 0 0 2 0 0 0 -2.2105 -6.6826 -0.1275 H 0 0 0 0 0 0 -0.5220 -6.2453 1.1521 C 0 0 1 0 0 0 0.5378 -6.5011 1.2214 H 0 0 0 0 0 0 -0.6876 -4.8330 1.0499 O 0 0 0 0 0 0 -1.2397 -6.6420 2.4531 C 0 0 0 0 0 0 -0.4716 -6.1925 3.5524 O 0 0 0 0 0 0 -0.9297 -8.2885 -0.1745 O 0 0 0 0 0 0 -1.2513 -6.8285 -2.4563 O 0 0 0 0 0 0 0.1878 -4.2215 -2.4424 O 0 0 0 0 0 0 0.4363 -2.8914 -2.5418 C 0 0 0 0 0 0 0.8580 -2.3956 -3.5833 O 0 0 0 0 0 0 0.0961 1.4330 -0.2565 O 0 0 0 0 0 0 -1.5913 0.8742 3.6235 H 0 0 0 0 0 0 -2.0931 -0.5657 2.7463 H 0 0 0 0 0 0 -0.7479 -0.6383 3.9089 H 0 0 0 0 0 0 0.4077 -0.1879 -2.3038 H 0 0 0 0 0 0 -0.3820 -3.5413 2.2289 H 0 0 0 0 0 0 -2.2451 -6.2195 2.4923 H 0 0 0 0 0 0 -1.3357 -7.7258 2.5253 H 0 0 0 0 0 0 -0.9446 -6.3537 4.3562 H 0 0 0 0 0 0 -1.4134 -8.7069 0.5221 H 0 0 0 0 0 0 -1.2575 -7.7677 -2.3151 H 0 0 0 0 0 0 0.0013 1.7735 0.6235 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 26 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 39 1 0 0 0 M END > ZINC00389665 > 10_R_20_12_7_11 > 12_R_25_14_10_13 > 14_S_24_16_12_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 26.8053 > 0.00010394 > 1 > 10_R_20_12_7_11 > 12_R_25_14_10_13 > 14_S_24_16_12_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 10_R_20_12_7_11 > 12_R_25_14_10_13 > 14_S_24_16_12_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC00389665-310 $$$$ ZINC00390628 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -0.0645 -3.9125 -1.3419 C 0 0 0 0 0 0 -0.2463 -2.4636 -0.9224 C 0 0 0 0 0 0 -1.6412 -1.8337 -1.0814 C 0 0 2 0 0 0 -1.8126 -0.5637 -0.2155 C 0 0 0 0 0 0 -0.5104 0.2020 -0.0388 C 0 0 0 0 0 0 0.6874 -0.4378 -0.1648 C 0 0 0 0 0 0 0.7574 -1.7978 -0.5022 N 0 0 0 0 0 0 2.0487 0.2016 0.0733 C 0 0 0 0 0 0 -0.6332 1.6178 0.3047 C 0 0 0 0 0 0 -1.3819 2.0574 1.1768 O 0 0 0 0 0 0 0.0955 2.4281 -0.4774 N 0 0 0 0 0 0 0.0506 3.8111 -0.3085 N 0 0 0 0 0 0 -2.7918 -2.8296 -0.8418 C 0 0 0 0 0 0 -3.5647 -3.1045 -1.7590 O 0 0 0 0 0 0 -2.9146 -3.3742 0.3795 N 0 0 0 0 0 0 -3.9454 -4.2706 0.6525 N 0 0 0 0 0 0 0.9857 -4.1207 -1.5495 H 0 0 0 0 0 0 -0.3920 -4.5854 -0.5496 H 0 0 0 0 0 0 -0.6322 -4.1280 -2.2478 H 0 0 0 0 0 0 -2.1793 -0.8000 0.7841 H 0 0 0 0 0 0 -2.5634 0.0841 -0.6712 H 0 0 0 0 0 0 -1.7071 -1.5248 -2.1256 H 0 0 0 0 0 0 2.0393 0.8453 0.9537 H 0 0 0 0 0 0 2.8106 -0.5607 0.2435 H 0 0 0 0 0 0 2.3598 0.7878 -0.7911 H 0 0 0 0 0 0 0.6757 2.0440 -1.2096 H 0 0 0 0 0 0 -0.8547 4.0409 0.1042 H 0 0 0 0 0 0 0.7594 4.0853 0.3695 H 0 0 0 0 0 0 -2.2875 -3.1161 1.1296 H 0 0 0 0 0 0 -4.7232 -4.0459 0.0302 H 0 0 0 0 0 0 -3.6407 -5.2123 0.4123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 4 21 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 M END > ZINC00390628 > 30.7988 > 7.77264e-05 > 1 > 3_S_13_2_4_22 > 3_S_13_2_4_22 > ZINC00390628-311 $$$$ ZINC00390999 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 0.1430 1.1380 0.0331 C 0 0 0 0 0 0 -0.6833 1.6112 1.2331 C 0 0 0 0 0 0 -0.3495 2.8387 1.8710 C 0 0 0 0 0 0 -1.1000 3.2840 2.9933 C 0 0 0 0 0 0 -2.0829 2.4323 3.5663 C 0 0 0 0 0 0 -2.4578 1.2361 2.8956 C 0 0 0 0 0 0 -1.7846 0.8451 1.7060 C 0 0 0 0 0 0 -2.2203 -0.4363 0.9905 C 0 0 0 0 0 0 -1.7625 -1.5852 1.6629 O 0 0 0 0 0 0 -3.5398 0.3262 3.4881 C 0 0 0 0 0 0 -2.9656 -0.7499 4.1934 O 0 0 0 0 0 0 -2.6902 2.7506 4.9365 C 0 0 0 0 0 0 -2.3377 1.7724 5.8938 O 0 0 0 0 0 0 -0.8479 4.6714 3.5853 C 0 0 0 0 0 0 0.0578 4.6352 4.6693 O 0 0 0 0 0 0 0.8224 3.6719 1.3403 C 0 0 0 0 0 0 0.4991 4.3141 0.1287 O 0 0 0 0 0 0 -0.1950 1.8425 -1.1455 O 0 0 0 0 0 0 0.0765 0.0658 -0.1380 H 0 0 0 0 0 0 1.2062 1.2646 0.2250 H 0 0 0 0 0 0 -3.3039 -0.4798 0.9038 H 0 0 0 0 0 0 -1.9101 -0.4748 -0.0504 H 0 0 0 0 0 0 -2.0896 -1.5339 2.5598 H 0 0 0 0 0 0 -4.2144 0.8519 4.1595 H 0 0 0 0 0 0 -4.2125 -0.0577 2.7252 H 0 0 0 0 0 0 -2.6025 -0.3734 4.9886 H 0 0 0 0 0 0 -2.3660 3.6980 5.3569 H 0 0 0 0 0 0 -3.7738 2.8371 4.8585 H 0 0 0 0 0 0 -1.4073 1.8698 6.0521 H 0 0 0 0 0 0 -0.5007 5.3741 2.8289 H 0 0 0 0 0 0 -1.7876 5.1213 3.9043 H 0 0 0 0 0 0 0.2559 5.5241 4.9258 H 0 0 0 0 0 0 1.1854 4.4084 2.0529 H 0 0 0 0 0 0 1.7010 3.0480 1.1910 H 0 0 0 0 0 0 0.2867 3.6238 -0.4971 H 0 0 0 0 0 0 -1.0677 1.5811 -1.4041 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 M END > ZINC00390999 > -1.12302 > 0.000186518 > 1 > ZINC00390999-312 $$$$ ZINC00391439 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -6.5849 0.9843 -2.3430 C 0 0 0 0 0 0 -5.3965 1.9141 -2.6025 C 0 0 0 0 0 0 -4.2251 1.3426 -2.0443 O 0 0 0 0 0 0 -3.0669 1.9985 -2.1584 C 0 0 0 0 0 0 -2.9232 3.0818 -2.7203 O 0 0 0 0 0 0 -2.0912 1.2571 -1.5322 N 0 0 0 0 0 0 -0.7096 1.6993 -1.3955 C 0 0 1 0 0 0 -0.6611 2.7903 -1.3681 H 0 0 0 0 0 0 -0.1208 1.0985 -0.1104 C 0 0 1 0 0 0 -0.1622 0.0080 -0.1524 H 0 0 0 0 0 0 1.3319 1.5534 0.0539 C 0 0 2 0 0 0 1.3752 2.6398 0.1597 H 0 0 0 0 0 0 2.1315 1.1136 -1.1960 C 0 0 1 0 0 0 2.1699 0.0233 -1.2494 H 0 0 0 0 0 0 1.4866 1.6323 -2.3580 O 0 0 0 0 0 0 0.1734 1.1941 -2.5662 C 0 0 2 0 0 0 0.1513 0.1031 -2.6291 H 0 0 0 0 0 0 -0.3194 1.7215 -3.7507 O 0 0 0 0 0 0 0.3110 1.2193 -4.9174 C 0 0 0 0 0 0 3.5520 1.6935 -1.2356 C 0 0 0 0 0 0 4.2327 1.1213 -2.3306 O 0 0 0 0 0 0 1.8074 0.9414 1.2443 O 0 0 0 0 0 0 -0.8142 1.5227 1.0447 O 0 0 0 0 0 0 -7.5005 1.4011 -2.7622 H 0 0 0 0 0 0 -6.4228 0.0065 -2.7966 H 0 0 0 0 0 0 -6.7412 0.8394 -1.2739 H 0 0 0 0 0 0 -5.5786 2.8930 -2.1564 H 0 0 0 0 0 0 -5.2602 2.0628 -3.6748 H 0 0 0 0 0 0 -2.4102 0.4561 -1.0141 H 0 0 0 0 0 0 0.1866 0.1392 -5.0032 H 0 0 0 0 0 0 -0.1391 1.6784 -5.7976 H 0 0 0 0 0 0 1.3764 1.4523 -4.9283 H 0 0 0 0 0 0 3.5334 2.7805 -1.3298 H 0 0 0 0 0 0 4.0991 1.4505 -0.3243 H 0 0 0 0 0 0 3.7142 1.3033 -3.1038 H 0 0 0 0 0 0 2.6841 1.2502 1.4236 H 0 0 0 0 0 0 -0.2269 1.3210 1.7652 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 23 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 22 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC00391439 > 7_S_6_16_9_8 > 9_S_23_11_7_10 > 11_R_22_13_9_12 > 13_S_15_11_20_14 > 16_S_15_18_7_17 > -7.69856 > 6.0527e-05 > 1 > 7_S_6_16_9_8 > 9_S_23_11_7_10 > 11_R_22_13_9_12 > 13_S_15_11_20_14 > 16_S_15_18_7_17 > 7_S_6_16_9_8 > 9_S_23_11_7_10 > 11_R_22_13_9_12 > 13_S_15_11_20_14 > 16_S_15_18_7_17 > ZINC00391439-313 $$$$ ZINC00392135 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 1.5855 -0.0912 -0.9073 C 0 0 0 0 0 0 2.2123 0.9406 -0.2534 C 0 0 0 0 0 0 1.3178 1.9176 0.2055 N 0 0 0 0 0 0 0.0419 1.6339 -0.0876 C 0 0 0 0 0 0 -0.1422 0.1231 -0.9708 S 0 0 0 0 0 0 -1.1132 2.4944 0.3152 C 0 0 0 0 0 0 -1.5580 3.3254 -0.8906 C 0 0 0 0 0 0 -2.5637 3.0270 -1.5227 O 0 0 0 0 0 0 -0.8407 4.3950 -1.2237 N 0 0 0 0 0 0 3.6899 1.0927 -0.0011 C 0 0 0 0 0 0 4.3683 2.0064 -1.0296 C 0 0 0 0 0 0 5.5090 1.7577 -1.4206 O 0 0 0 0 0 0 3.6857 3.0796 -1.4530 N 0 0 0 0 0 0 4.2408 3.9696 -2.3700 N 0 0 0 0 0 0 2.0315 -0.9670 -1.3568 H 0 0 0 0 0 0 -1.9341 1.8601 0.6510 H 0 0 0 0 0 0 -0.8317 3.1385 1.1482 H 0 0 0 0 0 0 -0.0075 4.6344 -0.7102 H 0 0 0 0 0 0 -1.1468 4.9373 -2.0164 H 0 0 0 0 0 0 3.8695 1.5042 0.9921 H 0 0 0 0 0 0 4.1825 0.1203 -0.0220 H 0 0 0 0 0 0 2.7447 3.2329 -1.1093 H 0 0 0 0 0 0 5.2559 3.9107 -2.2780 H 0 0 0 0 0 0 4.0141 3.6557 -3.3120 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 15 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 18 1 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 M END > ZINC00392135 > -7.55756 > 7.51848e-05 > 1 > ZINC00392135-314 $$$$ ZINC00395029 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 3.4608 -0.4631 0.9658 C 0 0 0 0 0 0 2.1970 0.1976 0.4441 C 0 0 0 0 0 0 1.0751 -0.6007 0.1364 C 0 0 0 0 0 0 -0.1065 -0.0110 -0.3509 C 0 0 0 0 0 0 -0.1835 1.3896 -0.5146 C 0 0 0 0 0 0 0.9412 2.1881 -0.2181 C 0 0 0 0 0 0 2.1311 1.5998 0.2607 C 0 0 0 0 0 0 3.3213 2.4867 0.5818 C 0 0 0 0 0 0 -1.3592 1.9112 -0.9202 N 0 0 0 0 0 0 -1.6968 3.2905 -1.2697 C 0 0 0 0 0 0 -2.4348 3.9899 -0.1172 C 0 0 2 0 0 0 -3.3888 3.4842 0.0464 H 0 0 0 0 0 0 -2.6647 5.5015 -0.3601 C 0 0 1 0 0 0 -2.8275 5.7049 -1.4198 H 0 0 0 0 0 0 -3.8473 6.0674 0.4553 C 0 0 1 0 0 0 -3.7593 5.7803 1.5049 H 0 0 0 0 0 0 -4.0011 7.5945 0.3491 C 0 0 0 0 0 0 -5.2756 7.9689 0.8641 O 0 0 0 0 0 0 -5.0689 5.5787 -0.0482 O 0 0 0 0 0 0 -1.4638 6.1101 0.0604 O 0 0 0 0 0 0 -1.5962 3.7996 1.0136 O 0 0 0 0 0 0 -1.1588 -0.7782 -0.6854 N 0 0 0 0 0 0 4.2971 -0.2731 0.2927 H 0 0 0 0 0 0 3.7145 -0.0760 1.9529 H 0 0 0 0 0 0 3.3408 -1.5432 1.0524 H 0 0 0 0 0 0 1.1285 -1.6710 0.2693 H 0 0 0 0 0 0 0.8972 3.2602 -0.3355 H 0 0 0 0 0 0 4.1836 2.2033 -0.0219 H 0 0 0 0 0 0 3.1038 3.5360 0.3799 H 0 0 0 0 0 0 3.5898 2.3992 1.6348 H 0 0 0 0 0 0 -2.1185 1.2443 -0.8520 H 0 0 0 0 0 0 -0.8034 3.8495 -1.5510 H 0 0 0 0 0 0 -2.3332 3.2822 -2.1559 H 0 0 0 0 0 0 -3.2050 8.0947 0.9034 H 0 0 0 0 0 0 -3.9217 7.9197 -0.6898 H 0 0 0 0 0 0 -5.3229 8.9145 0.8840 H 0 0 0 0 0 0 -5.6865 6.2475 0.2445 H 0 0 0 0 0 0 -1.1432 5.4643 0.6945 H 0 0 0 0 0 0 -1.2488 2.9203 0.8803 H 0 0 0 0 0 0 -1.6387 -0.4506 -1.5106 H 0 0 0 0 0 0 -0.9848 -1.7711 -0.7128 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00395029 > 11_R_21_13_10_12 > 13_S_20_15_11_14 > 15_R_19_13_17_16 > -12.8493 > 0.000108679 > 1 > 11_R_21_13_10_12 > 13_S_20_15_11_14 > 15_R_19_13_17_16 > 11_R_21_13_10_12 > 13_S_20_15_11_14 > 15_R_19_13_17_16 > ZINC00395029-315 $$$$ ZINC00397696 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 0.0809 -0.0887 0.0058 C 0 0 0 0 0 0 -0.1015 1.3086 0.0280 C 0 0 0 0 0 0 1.0223 2.1562 0.0136 C 0 0 0 0 0 0 2.3229 1.6205 -0.0167 C 0 0 0 0 0 0 2.5025 0.2230 -0.0398 C 0 0 0 0 0 0 1.3805 -0.6369 -0.0284 C 0 0 0 0 0 0 1.5174 -1.9726 -0.0471 N 0 0 0 0 0 0 2.7316 -2.7590 0.0736 C 0 0 0 0 0 0 2.4041 -4.2387 -0.1736 C 0 0 1 0 0 0 2.0581 -4.3843 -1.1990 H 0 0 0 0 0 0 3.5744 -5.1900 0.1162 C 0 0 0 0 0 0 3.0781 -6.5214 0.1021 O 0 0 0 0 0 0 1.3764 -4.6318 0.7083 O 0 0 0 0 0 0 0.8119 3.9337 0.0645 S 0 0 0 0 0 0 1.5172 4.5437 -1.0694 O 0 0 0 0 0 0 -0.5980 4.2364 0.3426 O 0 0 0 0 0 0 1.6701 4.3720 1.4638 N 0 0 0 0 0 0 -0.7855 -0.7343 0.0137 H 0 0 0 0 0 0 -1.0950 1.7317 0.0539 H 0 0 0 0 0 0 3.1715 2.2888 -0.0243 H 0 0 0 0 0 0 3.5060 -0.1733 -0.0651 H 0 0 0 0 0 0 0.7028 -2.5493 0.1453 H 0 0 0 0 0 0 3.4762 -2.4172 -0.6464 H 0 0 0 0 0 0 3.1482 -2.6198 1.0723 H 0 0 0 0 0 0 4.3618 -5.0697 -0.6297 H 0 0 0 0 0 0 4.0130 -4.9797 1.0934 H 0 0 0 0 0 0 3.7985 -7.1171 0.2525 H 0 0 0 0 0 0 1.4671 -5.5810 0.7309 H 0 0 0 0 0 0 1.1201 4.1046 2.2767 H 0 0 0 0 0 0 1.8098 5.3796 1.4429 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC00397696 > 9_S_13_11_8_10 > -26.3392 > 0.000119215 > 1 > 9_S_13_11_8_10 > 9_S_13_11_8_10 > ZINC00397696-316 $$$$ ZINC00397697 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 4.9755 5.3892 0.6620 C 0 0 0 0 0 0 6.0373 6.3068 0.7905 C 0 0 0 0 0 0 5.7927 7.6832 0.6314 C 0 0 0 0 0 0 4.4954 8.1527 0.3519 C 0 0 0 0 0 0 3.4352 7.2330 0.2247 C 0 0 0 0 0 0 3.6695 5.8502 0.3786 C 0 0 0 0 0 0 2.6363 5.0022 0.2507 N 0 0 0 0 0 0 2.6673 3.5541 0.1546 C 0 0 0 0 0 0 1.2289 3.0163 0.1393 C 0 0 2 0 0 0 0.7345 3.2296 1.0892 H 0 0 0 0 0 0 1.1313 1.5150 -0.1687 C 0 0 0 0 0 0 -0.2337 1.1984 -0.4042 O 0 0 0 0 0 0 0.5133 3.6568 -0.8936 O 0 0 0 0 0 0 7.1485 8.8377 0.8196 S 0 0 0 0 0 0 8.2328 8.4753 -0.1014 O 0 0 0 0 0 0 6.6064 10.2017 0.8664 O 0 0 0 0 0 0 7.7102 8.5029 2.3877 N 0 0 0 0 0 0 5.1788 4.3363 0.7835 H 0 0 0 0 0 0 7.0397 5.9680 1.0073 H 0 0 0 0 0 0 4.3196 9.2120 0.2348 H 0 0 0 0 0 0 2.4419 7.5991 0.0084 H 0 0 0 0 0 0 1.7638 5.3571 -0.1322 H 0 0 0 0 0 0 3.2149 3.1301 0.9971 H 0 0 0 0 0 0 3.1925 3.2699 -0.7586 H 0 0 0 0 0 0 1.5204 0.9252 0.6628 H 0 0 0 0 0 0 1.7177 1.2614 -1.0538 H 0 0 0 0 0 0 -0.3059 0.2703 -0.5779 H 0 0 0 0 0 0 -0.2136 3.0598 -1.0510 H 0 0 0 0 0 0 8.6247 8.9365 2.4921 H 0 0 0 0 0 0 7.0511 8.8939 3.0568 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC00397697 > 9_R_13_11_8_10 > -26.3131 > 0.000231761 > 1 > 9_R_13_11_8_10 > 9_R_13_11_8_10 > ZINC00397697-317 $$$$ ZINC00399506 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.2791 1.7521 7.4129 C 0 0 0 0 0 0 -0.2780 2.4751 6.3417 C 0 0 0 0 0 0 0.3192 2.4226 5.0673 C 0 0 0 0 0 0 1.4822 1.6412 4.8507 C 0 0 0 0 0 0 2.0396 0.9336 5.9383 C 0 0 0 0 0 0 1.4401 0.9826 7.2119 C 0 0 0 0 0 0 3.1516 0.2109 5.7466 N 0 0 0 0 0 0 2.1253 1.5303 3.6334 O 0 0 0 0 0 0 1.3928 1.8127 2.4849 C 0 0 2 0 0 0 0.3928 1.3743 2.5564 H 0 0 0 0 0 0 2.1823 1.2008 1.3085 C 0 0 2 0 0 0 3.2117 1.5589 1.3676 H 0 0 0 0 0 0 1.5493 1.6208 -0.0353 C 0 0 2 0 0 0 2.2509 1.3901 -0.8392 H 0 0 0 0 0 0 1.1860 3.1151 -0.0910 C 0 0 2 0 0 0 2.0832 3.7179 -0.2395 H 0 0 0 0 0 0 0.4666 3.5543 1.2029 C 0 0 1 0 0 0 -0.5003 3.0518 1.2818 H 0 0 0 0 0 0 1.3103 3.1893 2.2894 O 0 0 0 0 0 0 0.2538 5.0738 1.2862 C 0 0 0 0 0 0 -0.6600 5.3732 2.3280 O 0 0 0 0 0 0 0.3318 3.2276 -1.2067 O 0 0 0 0 0 0 0.3931 0.8242 -0.2581 O 0 0 0 0 0 0 2.1435 -0.2189 1.3541 O 0 0 0 0 0 0 -0.1803 1.7914 8.3897 H 0 0 0 0 0 0 -1.1633 3.0754 6.4950 H 0 0 0 0 0 0 -0.1259 3.0039 4.2728 H 0 0 0 0 0 0 1.8615 0.4331 8.0406 H 0 0 0 0 0 0 3.6762 0.4665 4.9223 H 0 0 0 0 0 0 3.7209 0.0042 6.5529 H 0 0 0 0 0 0 1.1997 5.5933 1.4442 H 0 0 0 0 0 0 -0.1663 5.4424 0.3490 H 0 0 0 0 0 0 -0.7645 6.3112 2.3789 H 0 0 0 0 0 0 -0.1111 2.3794 -1.2244 H 0 0 0 0 0 0 0.6523 -0.0328 0.0756 H 0 0 0 0 0 0 2.3971 -0.4702 2.2346 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00399506 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 26.8115 > 0.000107838 > 1 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC00399506-318 $$$$ ZINC00402453 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.1887 -5.1385 -2.5061 C 0 0 0 0 0 0 4.3997 -4.4985 -2.1816 C 0 0 0 0 0 0 4.4291 -3.1038 -1.9842 C 0 0 0 0 0 0 3.2488 -2.3358 -2.1096 C 0 0 0 0 0 0 2.0360 -2.9886 -2.4356 C 0 0 0 0 0 0 2.0075 -4.3834 -2.6328 C 0 0 0 0 0 0 3.3038 -0.8633 -1.8966 C 0 0 0 0 0 0 4.3324 -0.2507 -1.5988 O 0 0 0 0 0 0 2.1090 -0.2675 -2.0668 O 0 0 0 0 0 0 1.9794 1.1239 -1.8960 C 0 0 2 0 0 0 2.8644 1.5783 -2.3653 H 0 0 0 0 0 0 1.8609 1.4787 -0.3996 C 0 0 1 0 0 0 2.7585 1.1534 0.1288 H 0 0 0 0 0 0 1.6766 2.9954 -0.2158 C 0 0 1 0 0 0 2.6256 3.4968 -0.4142 H 0 0 0 0 0 0 0.6011 3.5731 -1.1575 C 0 0 1 0 0 0 0.6826 4.6613 -1.1453 H 0 0 0 0 0 0 0.8171 3.0826 -2.6072 C 0 0 1 0 0 0 1.7664 3.4717 -2.9809 H 0 0 0 0 0 0 0.8669 1.6475 -2.5832 O 0 0 0 0 0 0 -0.3031 3.4872 -3.5780 C 0 0 0 0 0 0 0.0854 3.2707 -4.9332 O 0 0 0 0 0 0 -0.6969 3.2354 -0.6695 O 0 0 0 0 0 0 1.2983 3.2242 1.1381 O 0 0 0 0 0 0 0.7339 0.7966 0.1492 O 0 0 0 0 0 0 3.1657 -6.2081 -2.6571 H 0 0 0 0 0 0 5.3070 -5.0769 -2.0833 H 0 0 0 0 0 0 5.3652 -2.6236 -1.7347 H 0 0 0 0 0 0 1.1170 -2.4282 -2.5361 H 0 0 0 0 0 0 1.0772 -4.8740 -2.8807 H 0 0 0 0 0 0 -1.2118 2.9229 -3.3620 H 0 0 0 0 0 0 -0.5476 4.5422 -3.4490 H 0 0 0 0 0 0 -0.6973 3.3489 -5.4965 H 0 0 0 0 0 0 -0.7212 3.5452 0.2515 H 0 0 0 0 0 0 0.8652 2.3928 1.4112 H 0 0 0 0 0 0 -0.0210 1.0251 -0.4246 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 M END > ZINC00402453 > 10_R_9_20_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 25.8476 > 0.000110612 > 1 > 10_R_9_20_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 10_R_9_20_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > ZINC00402453-319 $$$$ ZINC00402621 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.2057 2.6133 3.7069 C 0 0 0 0 0 0 -4.5405 1.8928 2.6963 C 0 0 0 0 0 0 -3.1415 1.7351 2.7414 C 0 0 0 0 0 0 -2.4084 2.2929 3.8106 C 0 0 0 0 0 0 -3.0736 3.0133 4.8210 C 0 0 0 0 0 0 -4.4718 3.1754 4.7695 C 0 0 0 0 0 0 -5.1024 3.8612 5.7304 N 0 0 0 0 0 0 -2.3450 0.8254 1.4509 S 0 0 0 0 0 0 -0.6352 1.4243 1.3395 C 0 0 2 0 0 0 -0.6892 2.5150 1.3525 H 0 0 0 0 0 0 0.0092 0.9498 0.0197 C 0 0 2 0 0 0 -0.0449 -0.1397 -0.0200 H 0 0 0 0 0 0 1.4832 1.3812 -0.0962 C 0 0 2 0 0 0 1.9602 0.8102 -0.8949 H 0 0 0 0 0 0 2.2618 1.1831 1.2191 C 0 0 2 0 0 0 2.5302 0.1325 1.3397 H 0 0 0 0 0 0 1.4438 1.6528 2.4454 C 0 0 1 0 0 0 1.2999 2.7349 2.4038 H 0 0 0 0 0 0 0.1886 0.9800 2.4053 O 0 0 0 0 0 0 2.1060 1.2853 3.7827 C 0 0 0 0 0 0 1.4712 1.9824 4.8417 O 0 0 0 0 0 0 3.4244 1.9637 1.0587 O 0 0 0 0 0 0 1.5150 2.7472 -0.4869 O 0 0 0 0 0 0 -0.6981 1.4935 -1.0870 O 0 0 0 0 0 0 -6.2784 2.7277 3.6560 H 0 0 0 0 0 0 -5.1067 1.4623 1.8841 H 0 0 0 0 0 0 -1.3379 2.1730 3.8812 H 0 0 0 0 0 0 -2.4966 3.4338 5.6316 H 0 0 0 0 0 0 -6.1069 3.9623 5.7412 H 0 0 0 0 0 0 -4.6037 4.2446 6.5204 H 0 0 0 0 0 0 2.0678 0.2092 3.9555 H 0 0 0 0 0 0 3.1582 1.5742 3.7676 H 0 0 0 0 0 0 1.8901 1.7441 5.6548 H 0 0 0 0 0 0 3.1261 2.6774 0.4945 H 0 0 0 0 0 0 0.7716 2.8227 -1.0822 H 0 0 0 0 0 0 -1.6168 1.2996 -0.9446 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00402621 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 14.2696 > 5.25546e-05 > 1 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC00402621-320 $$$$ ZINC00402622 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.0920 1.7727 3.1462 C 0 0 0 0 0 0 -4.1541 1.2942 2.2117 C 0 0 0 0 0 0 -2.7867 1.6157 2.3279 C 0 0 0 0 0 0 -2.3680 2.4240 3.4154 C 0 0 0 0 0 0 -3.3042 2.9025 4.3519 C 0 0 0 0 0 0 -4.6672 2.5791 4.2183 C 0 0 0 0 0 0 -5.5561 3.0349 5.1094 N 0 0 0 0 0 0 -1.9458 1.1038 1.3611 O 0 0 0 0 0 0 -0.6356 1.5759 1.3050 C 0 0 2 0 0 0 -0.6337 2.6699 1.3050 H 0 0 0 0 0 0 -0.0278 1.0171 0.0001 C 0 0 2 0 0 0 -0.1824 -0.0635 -0.0104 H 0 0 0 0 0 0 1.4806 1.3379 -0.0669 C 0 0 2 0 0 0 1.9314 0.7350 -0.8575 H 0 0 0 0 0 0 2.2151 1.0681 1.2581 C 0 0 2 0 0 0 2.3727 -0.0031 1.3930 H 0 0 0 0 0 0 1.4179 1.6357 2.4524 C 0 0 1 0 0 0 1.3791 2.7258 2.3912 H 0 0 0 0 0 0 0.1088 1.0828 2.3746 O 0 0 0 0 0 0 2.0011 1.2276 3.8142 C 0 0 0 0 0 0 1.4227 2.0184 4.8388 O 0 0 0 0 0 0 3.4516 1.7298 1.1156 O 0 0 0 0 0 0 1.6358 2.6985 -0.4487 O 0 0 0 0 0 0 -0.6250 1.6173 -1.1408 O 0 0 0 0 0 0 -6.1339 1.5140 3.0297 H 0 0 0 0 0 0 -4.4891 0.6740 1.3941 H 0 0 0 0 0 0 -1.3303 2.6820 3.5671 H 0 0 0 0 0 0 -2.9597 3.5148 5.1722 H 0 0 0 0 0 0 -6.5112 2.7081 5.1060 H 0 0 0 0 0 0 -5.2519 3.5053 5.9495 H 0 0 0 0 0 0 1.8362 0.1670 4.0082 H 0 0 0 0 0 0 3.0793 1.3953 3.8230 H 0 0 0 0 0 0 1.7637 1.7311 5.6722 H 0 0 0 0 0 0 3.2338 2.4735 0.5540 H 0 0 0 0 0 0 0.9368 2.8259 -1.0873 H 0 0 0 0 0 0 -1.5619 1.4947 -1.0509 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00402622 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 27.3653 > 0.000112023 > 1 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC00402622-321 $$$$ ZINC00402647 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.4823 4.1225 -1.0933 C 0 0 0 0 0 0 2.2517 5.1650 -1.4149 N 0 0 0 0 0 0 1.3095 6.1808 -1.5031 C 0 0 0 0 0 0 0.0037 5.6920 -1.2384 C 0 0 0 0 0 0 0.1591 4.3465 -0.9725 N 0 0 0 0 0 0 -0.9380 3.4045 -0.6035 C 0 0 2 0 0 0 -1.7268 3.5992 -1.3326 H 0 0 0 0 0 0 -1.3852 3.6079 0.8644 C 0 0 1 0 0 0 -2.4132 3.9753 0.8791 H 0 0 0 0 0 0 -1.2584 2.2059 1.4531 C 0 0 2 0 0 0 -0.9562 2.2217 2.5015 H 0 0 0 0 0 0 -0.1675 1.5761 0.5710 C 0 0 2 0 0 0 0.7961 1.9706 0.9006 H 0 0 0 0 0 0 -0.4606 2.0971 -0.7196 O 0 0 0 0 0 0 -0.1187 0.0400 0.5327 C 0 0 0 0 0 0 1.1600 -0.3882 0.1041 O 0 0 0 0 0 0 -2.5018 1.5285 1.3673 O 0 0 0 0 0 0 -0.5658 4.5062 1.5986 O 0 0 0 0 0 0 -1.1535 6.4154 -1.2598 N 0 0 0 0 0 0 -0.9054 7.6819 -1.5552 C 0 0 0 0 0 0 0.2435 8.2868 -1.8127 N 0 0 0 0 0 0 1.3852 7.5610 -1.7980 C 0 0 0 0 0 0 2.8996 8.3179 -2.1385 Cl 0 0 0 0 0 0 -1.9989 8.4818 -1.6066 N 0 0 0 0 0 0 1.9045 3.1389 -0.9378 H 0 0 0 0 0 0 -0.2903 -0.3699 1.5284 H 0 0 0 0 0 0 -0.8966 -0.3533 -0.1235 H 0 0 0 0 0 0 1.1153 -1.3008 -0.1396 H 0 0 0 0 0 0 -2.4225 0.6816 1.7775 H 0 0 0 0 0 0 -1.0296 4.7487 2.3861 H 0 0 0 0 0 0 -1.8570 9.4776 -1.6647 H 0 0 0 0 0 0 -2.8724 8.1252 -1.2554 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 22 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 19 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 31 1 0 0 0 24 32 1 0 0 0 M END > ZINC00402647 > 6_S_14_5_8_7 > 8_R_18_6_10_9 > 10_S_17_8_12_11 > 12_R_14_10_15_13 > -43.2123 > 0.000119853 > 1 > 6_S_14_5_8_7 > 8_R_18_6_10_9 > 10_S_17_8_12_11 > 12_R_14_10_15_13 > 6_S_14_5_8_7 > 8_R_18_6_10_9 > 10_S_17_8_12_11 > 12_R_14_10_15_13 > ZINC00402647-322 $$$$ ZINC00402648 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.0339 0.9368 -1.1461 C 0 0 0 0 0 0 0.1842 -0.3298 -0.6906 C 0 0 0 0 0 0 1.1867 -0.6974 0.1996 N 0 0 0 0 0 0 2.0878 0.2799 0.6621 C 0 0 0 0 0 0 2.9958 0.0207 1.4462 O 0 0 0 0 0 0 1.9231 1.5727 0.1863 N 0 0 0 0 0 0 2.5673 2.2726 0.5163 H 0 0 0 0 0 0 0.9408 1.9896 -0.7063 C 0 0 0 0 0 0 0.8954 3.1649 -1.0601 O 0 0 0 0 0 0 1.3430 -2.1104 0.7170 C 0 0 2 0 0 0 1.5044 -2.0226 1.7947 H 0 0 0 0 0 0 2.4754 -2.8273 -0.0265 C 0 0 0 0 0 0 1.7100 -3.5977 -1.0787 C 0 0 2 0 0 0 1.4515 -2.9266 -1.9009 H 0 0 0 0 0 0 0.4514 -3.9913 -0.3008 C 0 0 1 0 0 0 0.6816 -4.8109 0.3835 H 0 0 0 0 0 0 0.1646 -2.8168 0.4566 O 0 0 0 0 0 0 -0.7511 -4.3414 -1.1922 C 0 0 0 0 0 0 -1.7481 -4.9855 -0.4221 O 0 0 0 0 0 0 2.4593 -4.7472 -1.5344 N 0 0 0 0 0 0 2.3797 -5.0074 -2.8916 N 0 0 0 0 0 0 1.8106 -6.2119 -3.2615 N 0 0 0 0 0 0 -0.7604 1.1785 -1.8373 H 0 0 0 0 0 0 -0.5189 -1.0669 -1.0478 H 0 0 0 0 0 0 3.2142 -2.1366 -0.4332 H 0 0 0 0 0 0 2.9718 -3.5000 0.6744 H 0 0 0 0 0 0 -1.1543 -3.4511 -1.6754 H 0 0 0 0 0 0 -0.4450 -5.0266 -1.9834 H 0 0 0 0 0 0 -2.4947 -5.1652 -0.9735 H 0 0 0 0 0 0 3.3006 -4.9278 -3.3054 H 0 0 0 0 0 0 2.1526 -6.9610 -2.6731 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 21 22 2 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC00402648 > 10_S_17_3_12_11 > 13_R_20_15_12_14 > 15_R_17_18_13_16 > -9.55742 > 8.36684e-05 > 1 > 10_S_17_3_12_11 > 13_R_20_15_12_14 > 15_R_17_18_13_16 > 10_S_17_3_12_11 > 13_R_20_15_12_14 > 15_R_17_18_13_16 > ZINC00402648-323 $$$$ ZINC00402738 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -4.6309 4.7620 -1.2425 C 0 0 0 0 0 0 -3.3292 3.9455 -1.2115 C 0 0 1 0 0 0 -2.7550 4.1451 -2.1182 H 0 0 0 0 0 0 -2.4445 4.2202 0.0306 C 0 0 1 0 0 0 -2.9645 3.8847 0.9302 H 0 0 0 0 0 0 -1.0998 3.4886 -0.0301 C 0 0 0 0 0 0 0.0928 4.1232 -0.1673 C 0 0 0 0 0 0 1.3067 3.4425 -0.1921 N 0 0 0 0 0 0 2.1580 3.9708 -0.2917 H 0 0 0 0 0 0 1.3259 2.0597 -0.0533 C 0 0 0 0 0 0 2.4366 1.3910 -0.0612 N 0 0 0 0 0 0 2.3520 0.0010 0.0855 C 0 0 0 0 0 0 1.2907 -0.7337 0.2312 N 0 0 0 0 0 0 0.0300 -0.1166 0.2534 C 0 0 0 0 0 0 -1.0192 -0.7489 0.3849 O 0 0 0 0 0 0 -0.0368 1.3985 0.1062 C 0 0 0 0 0 0 -1.1244 2.0846 0.1101 N 0 0 0 0 0 0 3.5460 -0.6573 0.0719 N 0 0 0 0 0 0 -2.2594 5.6158 0.1564 O 0 0 0 0 0 0 -3.7109 2.5889 -1.2151 O 0 0 0 0 0 0 -4.4352 5.8301 -1.3343 H 0 0 0 0 0 0 -5.2454 4.4761 -2.0968 H 0 0 0 0 0 0 -5.2237 4.5995 -0.3418 H 0 0 0 0 0 0 0.1797 5.1971 -0.2610 H 0 0 0 0 0 0 3.6187 -1.6566 0.1681 H 0 0 0 0 0 0 4.4230 -0.1761 -0.0359 H 0 0 0 0 0 0 -3.1126 6.0011 0.2899 H 0 0 0 0 0 0 -2.9574 2.0849 -0.9196 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 17 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 M END > ZINC00402738 > 2_S_20_4_1_3 > 4_R_19_2_6_5 > 0.18904 > 0.000125094 > 1 > 2_S_20_4_1_3 > 4_R_19_2_6_5 > 2_S_20_4_1_3 > 4_R_19_2_6_5 > ZINC00402738-324 $$$$ ZINC00402739 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 2.1601 1.0946 -1.2429 C 0 0 0 0 0 0 1.2444 1.8783 -0.2935 C 0 0 2 0 0 0 1.7672 2.0277 0.6536 H 0 0 0 0 0 0 -0.0992 1.1586 -0.0356 C 0 0 1 0 0 0 0.0500 0.0845 0.0866 H 0 0 0 0 0 0 -0.8144 1.6709 1.2139 C 0 0 0 0 0 0 -1.9682 2.3856 1.1811 C 0 0 0 0 0 0 -2.6143 2.8187 2.3356 N 0 0 0 0 0 0 -3.4699 3.3410 2.2448 H 0 0 0 0 0 0 -2.0835 2.5056 3.5816 C 0 0 0 0 0 0 -2.6577 2.8858 4.6803 N 0 0 0 0 0 0 -2.0467 2.5195 5.8857 C 0 0 0 0 0 0 -0.9561 1.8370 6.0656 N 0 0 0 0 0 0 -0.2476 1.3736 4.9456 C 0 0 0 0 0 0 0.7951 0.7237 5.0405 O 0 0 0 0 0 0 -0.7947 1.6933 3.5598 C 0 0 0 0 0 0 -0.2446 1.3287 2.4573 N 0 0 0 0 0 0 -2.6898 2.9402 7.0121 N 0 0 0 0 0 0 -0.8432 1.3996 -1.2086 O 0 0 0 0 0 0 0.9779 3.1424 -0.8938 O 0 0 0 0 0 0 1.6873 0.9325 -2.2125 H 0 0 0 0 0 0 3.1025 1.6155 -1.4120 H 0 0 0 0 0 0 2.3977 0.1145 -0.8281 H 0 0 0 0 0 0 -2.4626 2.6606 0.2597 H 0 0 0 0 0 0 -2.3547 2.7380 7.9394 H 0 0 0 0 0 0 -3.5436 3.4710 6.9747 H 0 0 0 0 0 0 -0.4439 2.2133 -1.5168 H 0 0 0 0 0 0 1.7644 3.6672 -0.8456 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 17 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 M END > ZINC00402739 > 2_R_20_4_1_3 > 4_R_19_2_6_5 > -2.28167 > 0.000102801 > 1 > 2_R_20_4_1_3 > 4_R_19_2_6_5 > 2_R_20_4_1_3 > 4_R_19_2_6_5 > ZINC00402739-325 $$$$ ZINC00402740 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -3.5370 -1.2342 1.2597 C 0 0 0 0 0 0 -2.3032 -0.3297 1.1468 C 0 0 1 0 0 0 -1.7253 -0.4016 2.0701 H 0 0 0 0 0 0 -1.3983 -0.6776 -0.0567 C 0 0 2 0 0 0 -1.2406 -1.7558 -0.1183 H 0 0 0 0 0 0 -0.0448 0.0249 -0.0059 C 0 0 0 0 0 0 1.1236 -0.6617 0.0190 C 0 0 0 0 0 0 2.3618 -0.0267 0.0496 N 0 0 0 0 0 0 3.2014 -0.5830 0.0409 H 0 0 0 0 0 0 2.4258 1.3625 0.0365 C 0 0 0 0 0 0 3.5606 1.9889 0.0473 N 0 0 0 0 0 0 3.5229 3.3889 0.0330 C 0 0 0 0 0 0 2.4850 4.1698 0.0166 N 0 0 0 0 0 0 1.2014 3.6014 0.0079 C 0 0 0 0 0 0 0.1723 4.2789 0.0009 O 0 0 0 0 0 0 1.0832 2.0826 0.0126 C 0 0 0 0 0 0 -0.0285 1.4377 0.0040 N 0 0 0 0 0 0 4.7407 4.0022 0.0382 N 0 0 0 0 0 0 -2.1175 -0.2490 -1.1888 O 0 0 0 0 0 0 -2.7517 1.0057 0.9853 O 0 0 0 0 0 0 -4.1526 -0.9505 2.1136 H 0 0 0 0 0 0 -4.1615 -1.1749 0.3676 H 0 0 0 0 0 0 -3.2478 -2.2768 1.3918 H 0 0 0 0 0 0 1.1711 -1.7415 0.0011 H 0 0 0 0 0 0 4.8461 5.0033 0.0228 H 0 0 0 0 0 0 5.6034 3.4848 0.0439 H 0 0 0 0 0 0 -2.6760 0.4454 -0.8494 H 0 0 0 0 0 0 -1.9766 1.5309 0.7957 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 17 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 M END > ZINC00402740 > 2_S_20_4_1_3 > 4_S_19_2_6_5 > -5.44179 > 0.000133685 > 1 > 2_S_20_4_1_3 > 4_S_19_2_6_5 > 2_S_20_4_1_3 > 4_S_19_2_6_5 > ZINC00402740-326 $$$$ ZINC00402741 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -4.5615 -3.4905 1.2195 C 0 0 0 0 0 0 -3.1839 -2.8217 1.3436 C 0 0 2 0 0 0 -3.2910 -1.8742 1.8749 H 0 0 0 0 0 0 -2.5169 -2.5616 -0.0301 C 0 0 2 0 0 0 -2.3661 -3.5052 -0.5571 H 0 0 0 0 0 0 -1.1766 -1.8383 0.0778 C 0 0 0 0 0 0 -0.0459 -2.4620 0.4885 C 0 0 0 0 0 0 1.1847 -1.8150 0.5498 N 0 0 0 0 0 0 1.9874 -2.3263 0.8786 H 0 0 0 0 0 0 1.2849 -0.4837 0.1610 C 0 0 0 0 0 0 2.4144 0.1516 0.2008 N 0 0 0 0 0 0 2.4156 1.4894 -0.2129 C 0 0 0 0 0 0 1.4196 2.2043 -0.6422 N 0 0 0 0 0 0 0.1458 1.6204 -0.7280 C 0 0 0 0 0 0 -0.8439 2.2372 -1.1256 O 0 0 0 0 0 0 -0.0124 0.1638 -0.3098 C 0 0 0 0 0 0 -1.1211 -0.4866 -0.3397 N 0 0 0 0 0 0 3.6264 2.1134 -0.1533 N 0 0 0 0 0 0 -3.3754 -1.7565 -0.8054 O 0 0 0 0 0 0 -2.3835 -3.6859 2.1276 O 0 0 0 0 0 0 -4.4925 -4.4424 0.6921 H 0 0 0 0 0 0 -5.0101 -3.6753 2.1953 H 0 0 0 0 0 0 -5.2538 -2.8591 0.6612 H 0 0 0 0 0 0 -0.0323 -3.4986 0.7974 H 0 0 0 0 0 0 4.4575 1.6431 0.1635 H 0 0 0 0 0 0 3.7589 3.0735 -0.4252 H 0 0 0 0 0 0 -2.8890 -0.9425 -0.9050 H 0 0 0 0 0 0 -2.7848 -3.7684 2.9798 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 17 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 M END > ZINC00402741 > 2_R_20_4_1_3 > 4_S_19_2_6_5 > -6.46248 > 0.000153922 > 1 > 2_R_20_4_1_3 > 4_S_19_2_6_5 > 2_R_20_4_1_3 > 4_S_19_2_6_5 > ZINC00402741-327 $$$$ ZINC00402811 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.6165 5.6169 -3.5420 C 0 0 0 0 0 0 0.0818 6.7322 -3.8504 C 0 0 0 0 0 0 1.5248 6.6232 -3.8029 C 0 0 0 0 0 0 2.1067 5.4940 -3.4655 N 0 0 0 0 0 0 1.4108 4.3635 -3.1385 C 0 0 0 0 0 0 1.9995 3.3408 -2.7997 O 0 0 0 0 0 0 0.0021 4.4203 -3.2120 N 0 0 0 0 0 0 -0.8372 3.2276 -2.8139 C 0 0 1 0 0 0 -1.8778 3.5187 -2.9621 H 0 0 0 0 0 0 -0.4861 1.9289 -3.5820 C 0 0 1 0 0 0 0.3406 2.0776 -4.2777 H 0 0 0 0 0 0 -0.1485 0.9464 -2.4578 C 0 0 2 0 0 0 -0.5866 -0.0403 -2.6143 H 0 0 0 0 0 0 -0.7543 1.6062 -1.2076 C 0 0 2 0 0 0 -1.8189 1.3641 -1.1812 H 0 0 0 0 0 0 -0.6184 2.9961 -1.4612 O 0 0 0 0 0 0 -0.0933 1.2306 0.1286 C 0 0 0 0 0 0 -0.9782 1.5034 1.2004 O 0 0 0 0 0 0 1.2519 0.7671 -2.3562 O 0 0 0 0 0 0 -1.5918 1.4396 -4.3167 O 0 0 0 0 0 0 2.3156 7.6644 -4.0946 N 0 0 0 0 0 0 -0.7099 8.2084 -4.2756 Cl 0 0 0 0 0 0 -1.6945 5.6774 -3.5609 H 0 0 0 0 0 0 0.1399 0.1650 0.1449 H 0 0 0 0 0 0 0.8475 1.7680 0.2570 H 0 0 0 0 0 0 -0.5005 1.4187 2.0118 H 0 0 0 0 0 0 1.6575 1.6390 -2.3895 H 0 0 0 0 0 0 -1.2997 0.6767 -4.7944 H 0 0 0 0 0 0 1.9140 8.5548 -4.3465 H 0 0 0 0 0 0 3.3141 7.5364 -4.0335 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC00402811 > 8_R_16_7_10_9 > 10_R_20_8_12_11 > 12_S_19_10_14_13 > 14_R_16_12_17_15 > -1.09254 > 0.00011046 > 1 > 8_R_16_7_10_9 > 10_R_20_8_12_11 > 12_S_19_10_14_13 > 14_R_16_12_17_15 > 8_R_16_7_10_9 > 10_R_20_8_12_11 > 12_S_19_10_14_13 > 14_R_16_12_17_15 > ZINC00402811-328 $$$$ ZINC00403021 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.1644 0.8753 0.5824 C 0 0 0 0 0 0 -1.2550 1.7075 0.9008 C 0 0 0 0 0 0 -1.2016 3.0833 0.6035 C 0 0 0 0 0 0 -0.0573 3.6322 -0.0144 C 0 0 0 0 0 0 1.0335 2.7947 -0.3312 C 0 0 0 0 0 0 0.9793 1.4188 -0.0339 C 0 0 0 0 0 0 0.0081 5.1162 -0.3248 C 0 0 2 0 0 0 0.8057 5.2723 -1.0521 H 0 0 0 0 0 0 0.3601 5.9034 0.8723 C 0 0 0 0 0 0 0.6263 6.5303 1.8087 N 0 0 0 0 0 0 -1.2349 5.5828 -0.8834 O 0 0 0 0 0 0 -1.2022 6.8910 -1.4054 C 0 0 2 0 0 0 -0.9254 7.5547 -0.5757 H 0 0 0 0 0 0 -2.5943 7.2679 -1.9585 C 0 0 2 0 0 0 -3.3450 6.9393 -1.2376 H 0 0 0 0 0 0 -2.8679 6.5926 -3.3169 C 0 0 2 0 0 0 -3.1488 5.5532 -3.1378 H 0 0 0 0 0 0 -1.6564 6.6081 -4.2728 C 0 0 2 0 0 0 -1.8368 5.8598 -5.0460 H 0 0 0 0 0 0 -0.3519 6.2294 -3.5405 C 0 0 2 0 0 0 -0.4193 5.1873 -3.2232 H 0 0 0 0 0 0 -0.2145 7.0747 -2.3866 O 0 0 0 0 0 0 0.9236 6.3986 -4.3773 C 0 0 0 0 0 0 2.0531 5.8174 -3.7225 O 0 0 0 0 0 0 -1.5605 7.8680 -4.9323 O 0 0 0 0 0 0 -3.9588 7.2837 -3.9201 O 0 0 0 0 0 0 -2.7192 8.6895 -2.0903 O 0 0 0 0 0 0 -0.2053 -0.1803 0.8105 H 0 0 0 0 0 0 -2.1327 1.2903 1.3733 H 0 0 0 0 0 0 -2.0418 3.7172 0.8486 H 0 0 0 0 0 0 1.9141 3.2032 -0.8073 H 0 0 0 0 0 0 1.8156 0.7800 -0.2793 H 0 0 0 0 0 0 0.7971 5.9246 -5.3512 H 0 0 0 0 0 0 1.1129 7.4573 -4.5620 H 0 0 0 0 0 0 2.8512 6.0837 -4.2003 H 0 0 0 0 0 0 -2.4687 8.0900 -5.1936 H 0 0 0 0 0 0 -3.8527 8.1934 -3.5770 H 0 0 0 0 0 0 -2.4642 9.1039 -1.2538 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 11 1 0 0 0 9 10 3 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 M END > ZINC00403021 > 7_R_11_9_4_8 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_R_22_18_23_21 > 40.613 > 9.53849e-05 > 1 > 7_R_11_9_4_8 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_R_22_18_23_21 > 7_R_11_9_4_8 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_R_22_18_23_21 > ZINC00403021-329 $$$$ ZINC00404261 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.1845 3.4370 2.1848 C 0 0 0 0 0 0 -0.8749 2.7767 1.0519 C 0 0 0 0 0 0 -0.9379 1.3882 0.9703 N 0 0 0 0 0 0 -1.2633 0.6287 2.1280 C 0 0 0 0 0 0 -1.2534 -0.6017 2.0965 O 0 0 0 0 0 0 -1.6115 1.3506 3.3474 C 0 0 0 0 0 0 -1.5798 2.6987 3.3704 C 0 0 0 0 0 0 -1.9047 3.3517 4.4932 O 0 0 0 0 0 0 -0.4931 0.6431 -0.2813 C 0 0 1 0 0 0 -0.9305 -0.3548 -0.2187 H 0 0 0 0 0 0 -0.9059 1.3443 -1.5927 C 0 0 1 0 0 0 -1.5479 2.2037 -1.4025 H 0 0 0 0 0 0 0.4417 1.7279 -2.2231 C 0 0 1 0 0 0 0.4159 2.7475 -2.6112 H 0 0 0 0 0 0 1.4435 1.6095 -1.0570 C 0 0 1 0 0 0 1.4258 2.5358 -0.4816 H 0 0 0 0 0 0 0.9018 0.5584 -0.2724 O 0 0 0 0 0 0 2.8932 1.2671 -1.4292 C 0 0 0 0 0 0 3.7032 1.4493 -0.2885 O 0 0 0 0 0 0 0.7511 0.8433 -3.3067 O 0 0 0 0 0 0 -1.5647 0.4817 -2.4922 O 0 0 0 0 0 0 -1.1168 4.5160 2.2064 H 0 0 0 0 0 0 -0.5638 3.3611 0.2014 H 0 0 0 0 0 0 -1.8979 0.7909 4.2253 H 0 0 0 0 0 0 -1.8203 4.2784 4.3298 H 0 0 0 0 0 0 2.9775 0.2417 -1.7930 H 0 0 0 0 0 0 3.2556 1.9299 -2.2154 H 0 0 0 0 0 0 3.3569 0.8907 0.3955 H 0 0 0 0 0 0 1.5368 1.1451 -3.7400 H 0 0 0 0 0 0 -0.8492 0.2101 -3.0707 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC00404261 > 9_R_17_3_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_17_13_18_16 > 43.5555 > 0.000124608 > 1 > 9_R_17_3_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_17_13_18_16 > 9_R_17_3_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_17_13_18_16 > ZINC00404261-330 $$$$ ZINC00405435 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.3814 -0.1229 -0.1759 C 0 0 0 0 0 0 -2.5891 1.3834 -0.0998 C 0 0 0 0 0 0 -3.6848 1.8248 0.2345 O 0 0 0 0 0 0 -1.5191 2.1418 -0.3933 N 0 0 0 0 0 0 -1.4199 3.5588 -0.4118 C 0 0 0 0 0 0 -0.1409 4.1269 -0.2195 C 0 0 0 0 0 0 0.0274 5.5258 -0.2362 C 0 0 0 0 0 0 -1.0840 6.3597 -0.4592 C 0 0 0 0 0 0 -2.3599 5.8074 -0.6772 C 0 0 0 0 0 0 -2.5278 4.4089 -0.6553 C 0 0 0 0 0 0 -0.8652 8.1367 -0.4423 S 0 0 0 0 0 0 0.4477 8.4633 -1.0153 O 0 0 0 0 0 0 -2.0886 8.7730 -0.9522 O 0 0 0 0 0 0 -0.7694 8.4938 1.2415 N 0 0 2 0 0 0 -1.7846 8.1959 2.1873 N 0 0 0 0 0 0 -3.1584 8.6658 1.9271 C 0 0 0 0 0 0 -4.0270 8.8299 3.1823 C 0 0 0 0 0 0 -4.2440 7.1656 3.9670 S 0 0 0 0 0 0 -4.8443 7.4143 5.3513 O 0 0 0 0 0 0 -2.4375 6.8499 4.2293 C 0 0 0 0 0 0 -1.7373 6.8875 2.8639 C 0 0 0 0 0 0 -3.3139 -0.6446 0.0422 H 0 0 0 0 0 0 -2.0553 -0.4165 -1.1736 H 0 0 0 0 0 0 -1.6356 -0.4448 0.5506 H 0 0 0 0 0 0 -0.6649 1.6366 -0.5664 H 0 0 0 0 0 0 0.7202 3.4977 -0.0456 H 0 0 0 0 0 0 1.0003 5.9684 -0.0780 H 0 0 0 0 0 0 -3.2046 6.4568 -0.8558 H 0 0 0 0 0 0 -3.5149 4.0067 -0.8330 H 0 0 0 0 0 0 -0.4168 9.4427 1.3632 H 0 0 0 0 0 0 -3.1042 9.6327 1.4248 H 0 0 0 0 0 0 -3.6436 7.9843 1.2268 H 0 0 0 0 0 0 -5.0077 9.2289 2.9234 H 0 0 0 0 0 0 -3.5689 9.5164 3.8946 H 0 0 0 0 0 0 -2.3150 5.8745 4.6997 H 0 0 0 0 0 0 -2.0264 7.5981 4.9072 H 0 0 0 0 0 0 -2.1674 6.1277 2.2102 H 0 0 0 0 0 0 -0.6916 6.6138 3.0099 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00405435 > 7.72304 > 9.59919e-05 > 1 > 14_S_11_15_30 > 14_S_11_15_30 > ZINC00405435-331 $$$$ ZINC00406219 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -4.2559 6.7440 0.8148 C 0 0 0 0 0 0 -4.7652 7.9177 0.4034 C 0 0 0 0 0 0 -3.9667 9.1658 0.4391 C 0 0 0 0 0 0 -4.4269 10.2430 0.0706 O 0 0 0 0 0 0 -2.6818 9.0479 0.9111 O 0 0 0 0 0 0 -2.1388 7.8519 1.3354 C 0 0 0 0 0 0 -2.8883 6.6575 1.3133 C 0 0 0 0 0 0 -2.3228 5.4442 1.7543 C 0 0 0 0 0 0 -0.9852 5.4110 2.2232 C 0 0 0 0 0 0 -0.2418 6.6085 2.2319 C 0 0 0 0 0 0 -0.8092 7.8210 1.7973 C 0 0 0 0 0 0 1.0460 6.5744 2.6737 O 0 0 0 0 0 0 -0.3325 4.2810 2.6776 O 0 0 0 0 0 0 -1.0665 3.1047 2.8267 C 0 0 2 0 0 0 -1.9536 3.2759 3.4405 H 0 0 0 0 0 0 -0.1372 2.0552 3.4596 C 0 0 2 0 0 0 0.8997 2.3753 3.3377 H 0 0 0 0 0 0 -0.4213 0.8261 2.6208 C 0 0 1 0 0 0 -1.3199 0.3207 2.9806 H 0 0 0 0 0 0 -0.7156 1.4227 1.2396 C 0 0 1 0 0 0 -1.3193 0.7311 0.6503 H 0 0 0 0 0 0 -1.4751 2.5753 1.5981 O 0 0 0 0 0 0 0.5213 1.8628 0.4255 C 0 0 0 0 0 0 0.1359 2.1837 -0.8986 O 0 0 0 0 0 0 0.6789 -0.0589 2.6851 O 0 0 0 0 0 0 -0.4217 1.7807 4.8176 O 0 0 0 0 0 0 -4.8496 5.8425 0.7790 H 0 0 0 0 0 0 -5.7768 7.9823 0.0316 H 0 0 0 0 0 0 -2.9266 4.5510 1.7095 H 0 0 0 0 0 0 -0.2232 8.7281 1.8149 H 0 0 0 0 0 0 1.2887 5.6815 2.8703 H 0 0 0 0 0 0 1.2427 1.0463 0.3712 H 0 0 0 0 0 0 1.0304 2.7112 0.8827 H 0 0 0 0 0 0 0.8999 2.4585 -1.3822 H 0 0 0 0 0 0 0.7752 -0.2976 3.5976 H 0 0 0 0 0 0 -0.2313 2.5578 5.3233 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 M END > ZINC00406219 > 14_R_13_22_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > 35.1078 > 9.3974e-05 > 1 > 14_R_13_22_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > 14_R_13_22_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > ZINC00406219-332 $$$$ ZINC00406547 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.5040 1.6017 3.1025 C 0 0 0 0 0 0 -1.8010 1.0587 2.0085 C 0 0 0 0 0 0 -0.8686 1.8547 1.3162 C 0 0 0 0 0 0 -0.6277 3.1851 1.7111 C 0 0 0 0 0 0 -1.3328 3.7272 2.8037 C 0 0 0 0 0 0 -2.2709 2.9354 3.4976 C 0 0 0 0 0 0 -2.9442 3.4524 4.5309 N 0 0 0 0 0 0 -0.0056 1.1821 -0.1024 S 0 0 0 0 0 0 0.0298 -0.2836 -0.0094 O 0 0 0 0 0 0 1.2231 1.9584 -0.3247 O 0 0 0 0 0 0 -1.0680 1.5713 -1.3894 N 0 0 1 0 0 0 -1.4503 2.9008 -1.6404 N 0 0 0 0 0 0 -2.8808 3.2331 -1.6775 C 0 0 0 0 0 0 -3.1755 4.6391 -1.1575 C 0 0 0 0 0 0 -2.3159 5.8689 -2.1837 S 0 0 0 0 0 0 -2.3473 7.1670 -1.5003 O 0 0 0 0 0 0 -2.8038 5.7215 -3.5607 O 0 0 0 0 0 0 -0.6232 5.2084 -2.1226 C 0 0 0 0 0 0 -0.6220 3.7344 -2.5252 C 0 0 0 0 0 0 -3.2210 0.9877 3.6281 H 0 0 0 0 0 0 -1.9742 0.0401 1.6932 H 0 0 0 0 0 0 0.0903 3.7821 1.1687 H 0 0 0 0 0 0 -1.1474 4.7499 3.0991 H 0 0 0 0 0 0 -3.5301 2.8743 5.1169 H 0 0 0 0 0 0 -2.7127 4.3620 4.9051 H 0 0 0 0 0 0 -0.7501 1.1049 -2.2378 H 0 0 0 0 0 0 -3.2479 3.1237 -2.6997 H 0 0 0 0 0 0 -3.4268 2.5125 -1.0673 H 0 0 0 0 0 0 -2.8500 4.7701 -0.1272 H 0 0 0 0 0 0 -4.2383 4.8703 -1.2060 H 0 0 0 0 0 0 -0.2384 5.3547 -1.1155 H 0 0 0 0 0 0 -0.0208 5.8094 -2.8019 H 0 0 0 0 0 0 0.4055 3.3687 -2.5018 H 0 0 0 0 0 0 -0.9739 3.6258 -3.5528 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00406547 > -68.2367 > 0.000128443 > 1 > 11_R_8_12_26 > 11_R_8_12_26 > ZINC00406547-333 $$$$ ZINC00413966 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 3.7434 -6.1267 -1.0424 C 0 0 0 0 0 0 2.2364 -5.8383 -1.0649 C 0 0 0 0 0 0 1.9142 -4.3419 -0.8911 C 0 0 0 0 0 0 0.4111 -4.0463 -0.8548 C 0 0 0 0 0 0 -0.3781 -4.8019 -1.4179 O 0 0 0 0 0 0 0.0561 -2.9283 -0.2005 N 0 0 0 0 0 0 -1.2376 -2.3608 -0.0002 C 0 0 0 0 0 0 -2.3930 -3.1820 0.0337 C 0 0 0 0 0 0 -3.6677 -2.6289 0.2412 C 0 0 0 0 0 0 -3.8052 -1.2454 0.4271 C 0 0 0 0 0 0 -2.6639 -0.4242 0.4128 C 0 0 0 0 0 0 -1.3654 -0.9528 0.2103 C 0 0 0 0 0 0 -0.2191 -0.0048 0.2209 C 0 0 0 0 0 0 1.0481 -0.3677 0.5846 N 0 0 0 0 0 0 1.7643 0.7035 0.4756 N 0 0 0 0 0 0 0.9144 1.6845 0.0867 N 0 0 2 0 0 0 -0.3553 1.2706 -0.1058 N 0 0 0 0 0 0 1.3577 3.0456 -0.1728 C 0 0 0 0 0 0 1.6907 3.8332 1.1022 C 0 0 0 0 0 0 1.0769 4.8568 1.3780 O 0 0 0 0 0 0 2.6863 3.4237 1.8871 N 0 0 0 0 0 0 3.9356 -7.1923 -1.1716 H 0 0 0 0 0 0 4.2589 -5.5984 -1.8450 H 0 0 0 0 0 0 4.1915 -5.8221 -0.0962 H 0 0 0 0 0 0 1.7458 -6.4130 -0.2777 H 0 0 0 0 0 0 1.8174 -6.1968 -2.0068 H 0 0 0 0 0 0 2.3520 -3.7707 -1.7101 H 0 0 0 0 0 0 2.3714 -3.9775 0.0297 H 0 0 0 0 0 0 0.8251 -2.3563 0.1261 H 0 0 0 0 0 0 -2.3226 -4.2522 -0.0942 H 0 0 0 0 0 0 -4.5377 -3.2697 0.2573 H 0 0 0 0 0 0 -4.7833 -0.8137 0.5851 H 0 0 0 0 0 0 -2.7895 0.6383 0.5656 H 0 0 0 0 0 0 2.2334 3.0115 -0.8208 H 0 0 0 0 0 0 0.5769 3.5703 -0.7251 H 0 0 0 0 0 0 3.1887 2.5692 1.6965 H 0 0 0 0 0 0 2.8867 3.9729 2.7091 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00413966 > 18.1822 > 0.000122778 > 1 > 16_S_15_17_18 > 16_S_15_17_18 > ZINC00413966-334 $$$$ ZINC00413967 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 2.4443 -5.6890 -1.0485 C 0 0 0 0 0 0 2.0762 -4.1983 -0.9769 C 0 0 0 0 0 0 0.5654 -3.9606 -0.9123 C 0 0 0 0 0 0 -0.2011 -4.7428 -1.4701 O 0 0 0 0 0 0 0.1770 -2.8637 -0.2417 N 0 0 0 0 0 0 -1.1348 -2.3504 -0.0148 C 0 0 0 0 0 0 -2.2560 -3.2173 0.0279 C 0 0 0 0 0 0 -3.5482 -2.7179 0.2615 C 0 0 0 0 0 0 -3.7376 -1.3430 0.4650 C 0 0 0 0 0 0 -2.6303 -0.4767 0.4422 C 0 0 0 0 0 0 -1.3152 -0.9509 0.2135 C 0 0 0 0 0 0 -0.2076 0.0421 0.2170 C 0 0 0 0 0 0 1.0790 -0.2737 0.5562 N 0 0 0 0 0 0 1.7499 0.8265 0.4485 N 0 0 0 0 0 0 0.8553 1.7770 0.0847 N 0 0 2 0 0 0 -0.3998 1.3146 -0.0925 N 0 0 0 0 0 0 1.2396 3.1575 -0.1656 C 0 0 0 0 0 0 1.5608 3.9437 1.1134 C 0 0 0 0 0 0 0.9111 4.9388 1.4104 O 0 0 0 0 0 0 2.5841 3.5658 1.8783 N 0 0 0 0 0 0 2.0432 -6.2361 -0.1946 H 0 0 0 0 0 0 2.0471 -6.1507 -1.9537 H 0 0 0 0 0 0 3.5255 -5.8248 -1.0550 H 0 0 0 0 0 0 2.4670 -3.6793 -1.8525 H 0 0 0 0 0 0 2.5540 -3.7516 -0.1042 H 0 0 0 0 0 0 0.9278 -2.2645 0.0786 H 0 0 0 0 0 0 -2.1452 -4.2824 -0.1131 H 0 0 0 0 0 0 -4.3916 -3.3930 0.2839 H 0 0 0 0 0 0 -4.7295 -0.9524 0.6431 H 0 0 0 0 0 0 -2.7956 0.5782 0.6089 H 0 0 0 0 0 0 2.1055 3.1659 -0.8272 H 0 0 0 0 0 0 0.4297 3.6565 -0.6996 H 0 0 0 0 0 0 3.1171 2.7343 1.6701 H 0 0 0 0 0 0 2.7752 4.1135 2.7035 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00413967 > 13.4581 > 0.0001255 > 1 > 15_S_14_16_17 > 15_S_14_16_17 > ZINC00413967-335 $$$$ ZINC00413968 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.2540 3.7339 -0.8813 C 0 0 0 0 0 0 0.6923 2.2762 -0.8918 C 0 0 0 0 0 0 1.6767 1.9480 -1.5484 O 0 0 0 0 0 0 -0.0651 1.4338 -0.1705 N 0 0 0 0 0 0 0.0595 0.0235 0.0078 C 0 0 0 0 0 0 1.3247 -0.6102 -0.0830 C 0 0 0 0 0 0 1.4544 -1.9968 0.1020 C 0 0 0 0 0 0 0.3203 -2.7705 0.3897 C 0 0 0 0 0 0 -0.9366 -2.1497 0.4989 C 0 0 0 0 0 0 -1.0984 -0.7536 0.3220 C 0 0 0 0 0 0 -2.4671 -0.1888 0.4659 C 0 0 0 0 0 0 -2.7075 1.0969 0.8646 N 0 0 0 0 0 0 -3.9943 1.2250 0.8773 N 0 0 0 0 0 0 -4.4947 0.0166 0.5236 N 0 0 2 0 0 0 -3.5546 -0.9069 0.2341 N 0 0 0 0 0 0 -5.9225 -0.2314 0.3956 C 0 0 0 0 0 0 -6.6505 -0.3207 1.7443 C 0 0 0 0 0 0 -7.2390 -1.3459 2.0656 O 0 0 0 0 0 0 -6.6803 0.7418 2.5474 N 0 0 0 0 0 0 0.2814 4.1339 0.1322 H 0 0 0 0 0 0 0.9188 4.3349 -1.5025 H 0 0 0 0 0 0 -0.7585 3.8322 -1.2726 H 0 0 0 0 0 0 -0.8975 1.8408 0.2383 H 0 0 0 0 0 0 2.2203 -0.0436 -0.2917 H 0 0 0 0 0 0 2.4260 -2.4630 0.0226 H 0 0 0 0 0 0 0.4133 -3.8379 0.5310 H 0 0 0 0 0 0 -1.7972 -2.7616 0.7286 H 0 0 0 0 0 0 -6.3636 0.5631 -0.2061 H 0 0 0 0 0 0 -6.0697 -1.1621 -0.1540 H 0 0 0 0 0 0 -6.1806 1.5884 2.3180 H 0 0 0 0 0 0 -7.1795 0.6521 3.4193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00413968 > 11.3385 > 0.000107218 > 1 > 14_S_13_15_16 > 14_S_13_15_16 > ZINC00413968-336 $$$$ ZINC00413969 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.7055 -1.4025 0.4769 C 0 0 0 0 0 0 -3.4989 -2.7736 0.2648 C 0 0 0 0 0 0 -2.2003 -3.2557 0.0303 C 0 0 0 0 0 0 -1.0899 -2.3746 -0.0049 C 0 0 0 0 0 0 -1.2877 -0.9790 0.2320 C 0 0 0 0 0 0 -2.6089 -0.5224 0.4614 C 0 0 0 0 0 0 -0.1921 0.0273 0.2434 C 0 0 0 0 0 0 1.0976 -0.2752 0.5831 N 0 0 0 0 0 0 1.7556 0.8335 0.4824 N 0 0 0 0 0 0 0.8504 1.7752 0.1222 N 0 0 2 0 0 0 -0.3990 1.2990 -0.0594 N 0 0 0 0 0 0 1.2187 3.1615 -0.1205 C 0 0 0 0 0 0 1.5294 3.9445 1.1630 C 0 0 0 0 0 0 0.8671 4.9297 1.4652 O 0 0 0 0 0 0 2.5571 3.5753 1.9262 N 0 0 0 0 0 0 0.2284 -2.8698 -0.2326 N 0 0 0 0 0 0 0.6333 -3.9532 -0.9147 C 0 0 0 0 0 0 -0.1247 -4.7406 -1.4786 O 0 0 0 0 0 0 2.1184 -4.1136 -0.9473 C 0 0 0 0 0 0 2.7321 -4.6844 -2.2099 C 0 0 0 0 0 0 2.6692 -5.5254 -0.9594 C 0 0 0 0 0 0 -4.7024 -1.0252 0.6557 H 0 0 0 0 0 0 -4.3339 -3.4592 0.2815 H 0 0 0 0 0 0 -2.0757 -4.3184 -0.1175 H 0 0 0 0 0 0 -2.7873 0.5293 0.6345 H 0 0 0 0 0 0 2.0851 3.1835 -0.7812 H 0 0 0 0 0 0 0.4035 3.6538 -0.6527 H 0 0 0 0 0 0 3.1007 2.7518 1.7136 H 0 0 0 0 0 0 2.7410 4.1208 2.7545 H 0 0 0 0 0 0 0.9716 -2.2644 0.0930 H 0 0 0 0 0 0 2.7039 -3.3658 -0.4147 H 0 0 0 0 0 0 2.0670 -4.9565 -3.0285 H 0 0 0 0 0 0 3.6979 -4.2871 -2.5143 H 0 0 0 0 0 0 3.5920 -5.7015 -0.4110 H 0 0 0 0 0 0 1.9625 -6.3543 -0.9503 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00413969 > 18.3489 > 5.94817e-05 > 1 > 10_S_9_11_12 > 10_S_9_11_12 > ZINC00413969-337 $$$$ ZINC00417606 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -1.3984 1.8009 0.1259 C 0 0 0 0 0 0 -0.0563 1.1572 0.0530 C 0 0 0 0 0 0 0.0830 -0.1777 0.1407 N 0 0 0 0 0 0 -0.6745 -0.8306 0.2581 H 0 0 0 0 0 0 1.4367 -0.4505 0.0388 C 0 0 0 0 0 0 2.2016 -1.6287 0.0582 C 0 0 0 0 0 0 3.6092 -1.5597 -0.0739 C 0 0 0 0 0 0 4.2066 -0.2818 -0.2241 C 0 0 0 0 0 0 3.4325 0.9007 -0.2430 C 0 0 0 0 0 0 2.0328 0.8343 -0.1115 C 0 0 0 0 0 0 1.0779 1.8361 -0.1003 N 0 0 0 0 0 0 4.4305 -2.7929 -0.0553 C 0 0 0 0 0 0 3.8797 -4.0359 0.0623 N 0 0 0 0 0 0 4.8781 -4.8586 0.0512 N 0 0 0 0 0 0 5.9895 -4.0965 -0.0947 N 0 0 1 0 0 0 5.7490 -2.7698 -0.1460 N 0 0 0 0 0 0 7.3282 -4.6659 -0.1215 C 0 0 0 0 0 0 7.6616 -5.4092 -1.4242 C 0 0 0 0 0 0 8.6950 -5.1579 -2.0327 O 0 0 0 0 0 0 6.8487 -6.3674 -1.8674 N 0 0 0 0 0 0 -1.8741 1.5755 1.0802 H 0 0 0 0 0 0 -1.3023 2.8837 0.0360 H 0 0 0 0 0 0 -2.0334 1.4431 -0.6844 H 0 0 0 0 0 0 1.7231 -2.5891 0.1738 H 0 0 0 0 0 0 5.2809 -0.2101 -0.3273 H 0 0 0 0 0 0 3.8998 1.8661 -0.3583 H 0 0 0 0 0 0 8.0531 -3.8648 0.0294 H 0 0 0 0 0 0 7.4336 -5.3490 0.7210 H 0 0 0 0 0 0 5.9793 -6.5734 -1.3956 H 0 0 0 0 0 0 7.1058 -6.8426 -2.7188 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00417606 > -7.05772 > 0.000107874 > 1 > 15_R_14_16_17 > 15_R_14_16_17 > ZINC00417606-338 $$$$ ZINC00417740 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -0.1550 4.3438 1.1065 C 0 0 0 0 0 0 0.7697 3.5917 0.1286 C 0 0 0 0 0 0 2.2084 3.6313 0.6716 C 0 0 0 0 0 0 0.7417 4.2555 -1.2627 C 0 0 0 0 0 0 0.3844 2.1814 0.0353 N 0 0 0 0 0 0 -0.7723 1.6391 -0.3823 C 0 0 0 0 0 0 -1.7311 2.3019 -0.7699 O 0 0 0 0 0 0 -0.8736 0.1169 -0.3639 C 0 0 0 0 0 0 0.6235 -0.7376 0.2345 S 0 0 0 0 0 0 0.1307 -2.4426 0.1115 C 0 0 0 0 0 0 1.0520 -3.3191 0.4928 N 0 0 0 0 0 0 0.7059 -4.6037 0.4097 C 0 0 0 0 0 0 -0.5497 -5.0149 -0.0502 C 0 0 0 0 0 0 -1.4257 -3.9892 -0.4199 C 0 0 0 0 0 0 -1.0929 -2.7003 -0.3419 N 0 0 0 0 0 0 -2.6522 -4.2487 -0.8744 N 0 0 0 0 0 0 1.6314 -5.4839 0.7927 N 0 0 0 0 0 0 -0.1703 3.8694 2.0882 H 0 0 0 0 0 0 0.1708 5.3751 1.2450 H 0 0 0 0 0 0 -1.1833 4.3812 0.7450 H 0 0 0 0 0 0 2.9012 3.1077 0.0113 H 0 0 0 0 0 0 2.5666 4.6569 0.7690 H 0 0 0 0 0 0 2.2783 3.1691 1.6573 H 0 0 0 0 0 0 -0.2674 4.2911 -1.6750 H 0 0 0 0 0 0 1.1030 5.2833 -1.2178 H 0 0 0 0 0 0 1.3677 3.7180 -1.9756 H 0 0 0 0 0 0 1.0748 1.5005 0.3220 H 0 0 0 0 0 0 -1.7196 -0.1617 0.2648 H 0 0 0 0 0 0 -1.0990 -0.2228 -1.3751 H 0 0 0 0 0 0 -0.8241 -6.0560 -0.1153 H 0 0 0 0 0 0 -3.2595 -3.4859 -1.1326 H 0 0 0 0 0 0 -3.0098 -5.1846 -0.9749 H 0 0 0 0 0 0 1.4820 -6.4794 0.7732 H 0 0 0 0 0 0 2.5252 -5.1489 1.1185 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 M END > ZINC00417740 > -168.819 > 0.000138704 > 1 > ZINC00417740-339 $$$$ ZINC00418002 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.7818 -0.1874 4.6424 C 0 0 0 0 0 0 0.6431 0.5512 4.9811 C 0 0 0 0 0 0 -0.1324 1.1278 4.0646 N 0 0 0 0 0 0 0.2343 0.9630 2.7994 C 0 0 0 0 0 0 1.2897 0.2877 2.3449 N 0 0 0 0 0 0 2.0571 -0.2834 3.2749 C 0 0 0 0 0 0 3.1144 -0.9604 2.8243 N 0 0 0 0 0 0 -0.8194 1.7456 1.6009 S 0 0 0 0 0 0 -0.0572 1.1985 0.0413 C 0 0 0 0 0 0 -0.7666 1.6753 -1.2298 C 0 0 0 0 0 0 -1.7920 2.3487 -1.1304 O 0 0 0 0 0 0 -0.2456 1.3453 -2.4358 N 0 0 0 0 0 0 0.9268 0.4879 -2.6593 C 0 0 0 0 0 0 0.5157 -0.7391 -3.4907 C 0 0 0 0 0 0 -0.0771 -0.3115 -4.7102 O 0 0 0 0 0 0 -1.2454 0.4751 -4.5054 C 0 0 0 0 0 0 -0.8848 1.7338 -3.7001 C 0 0 0 0 0 0 0.2710 0.7183 6.2505 N 0 0 0 0 0 0 2.4054 -0.6526 5.3894 H 0 0 0 0 0 0 3.7821 -1.3921 3.4428 H 0 0 0 0 0 0 3.3124 -0.9814 1.8366 H 0 0 0 0 0 0 -0.0381 0.1087 0.0415 H 0 0 0 0 0 0 0.9717 1.5580 0.0261 H 0 0 0 0 0 0 1.6775 1.0627 -3.2034 H 0 0 0 0 0 0 1.4158 0.1519 -1.7466 H 0 0 0 0 0 0 -0.1790 -1.3723 -2.9360 H 0 0 0 0 0 0 1.3896 -1.3495 -3.7195 H 0 0 0 0 0 0 -2.0090 -0.1107 -3.9908 H 0 0 0 0 0 0 -1.6585 0.7541 -5.4751 H 0 0 0 0 0 0 -1.7811 2.3400 -3.5579 H 0 0 0 0 0 0 -0.1916 2.3537 -4.2696 H 0 0 0 0 0 0 -0.5587 1.2563 6.4510 H 0 0 0 0 0 0 0.7755 0.3259 7.0281 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 20 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC00418002 > -146.471 > 0.000139394 > 1 > ZINC00418002-340 $$$$ ZINC00420140 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 9.5796 6.7377 -1.6955 C 0 0 0 0 0 0 8.7377 6.7332 -2.8128 C 0 0 0 0 0 0 7.4691 6.3295 -2.7511 N 0 0 0 0 0 0 7.0431 5.9274 -1.5596 C 0 0 0 0 0 0 7.7372 5.8827 -0.4255 N 0 0 0 0 0 0 9.0047 6.2896 -0.5019 C 0 0 0 0 0 0 9.7011 6.2453 0.6345 N 0 0 0 0 0 0 5.3466 5.3944 -1.5108 S 0 0 0 0 0 0 5.1522 4.9634 0.2506 C 0 0 0 0 0 0 3.7647 4.4567 0.6326 C 0 0 0 0 0 0 3.5031 4.2214 1.8099 O 0 0 0 0 0 0 2.8749 4.2747 -0.3493 N 0 0 0 0 0 0 1.5385 3.7247 -0.1763 C 0 0 0 0 0 0 1.5815 2.1938 -0.2667 C 0 0 1 0 0 0 2.2672 1.7827 0.4777 H 0 0 0 0 0 0 0.2193 1.5154 -0.1448 C 0 0 0 0 0 0 0.3881 0.2245 -0.9357 C 0 0 0 0 0 0 1.7091 0.4117 -1.6873 C 0 0 0 0 0 0 2.0021 1.7951 -1.5616 O 0 0 0 0 0 0 9.1645 7.1368 -4.0098 N 0 0 0 0 0 0 10.6055 7.0658 -1.7515 H 0 0 0 0 0 0 10.6638 6.5340 0.6955 H 0 0 0 0 0 0 9.2552 5.9214 1.4792 H 0 0 0 0 0 0 5.3769 5.8398 0.8589 H 0 0 0 0 0 0 5.8795 4.1947 0.5127 H 0 0 0 0 0 0 3.1942 4.4439 -1.2932 H 0 0 0 0 0 0 0.8911 4.1321 -0.9530 H 0 0 0 0 0 0 1.1170 4.0378 0.7809 H 0 0 0 0 0 0 -0.5520 2.1298 -0.6109 H 0 0 0 0 0 0 -0.0678 1.3457 0.8933 H 0 0 0 0 0 0 0.4346 -0.6488 -0.2842 H 0 0 0 0 0 0 -0.4444 0.0845 -1.6260 H 0 0 0 0 0 0 2.5053 -0.1679 -1.2173 H 0 0 0 0 0 0 1.6444 0.1137 -2.7342 H 0 0 0 0 0 0 8.5292 7.1110 -4.7929 H 0 0 0 0 0 0 10.1055 7.4524 -4.1787 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00420140 > 14_R_19_13_16_15 > -162.6 > 0.000111334 > 1 > 14_R_19_13_16_15 > 14_R_19_13_16_15 > ZINC00420140-341 $$$$ ZINC00420141 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.4158 5.3287 10.0139 C 0 0 0 0 0 0 -2.3010 4.2742 9.7658 C 0 0 0 0 0 0 -2.6468 3.9054 8.5326 N 0 0 0 0 0 0 -2.0999 4.5999 7.5420 C 0 0 0 0 0 0 -1.2495 5.6182 7.6418 N 0 0 0 0 0 0 -0.9125 5.9765 8.8812 C 0 0 0 0 0 0 -0.0603 6.9972 8.9820 N 0 0 0 0 0 0 -2.5808 4.0828 5.9094 S 0 0 0 0 0 0 -1.6638 5.2671 4.8688 C 0 0 0 0 0 0 -1.8687 5.0871 3.3677 C 0 0 0 0 0 0 -1.3652 5.8868 2.5823 O 0 0 0 0 0 0 -2.5928 4.0397 2.9580 N 0 0 0 0 0 0 -2.8208 3.6721 1.5683 C 0 0 0 0 0 0 -1.6859 2.7693 1.0677 C 0 0 2 0 0 0 -0.7195 3.2655 1.1819 H 0 0 0 0 0 0 -1.8516 2.2854 -0.3707 C 0 0 0 0 0 0 -1.1071 0.9565 -0.3915 C 0 0 0 0 0 0 -0.8442 0.6475 1.0851 C 0 0 0 0 0 0 -1.6763 1.5518 1.7961 O 0 0 0 0 0 0 -2.8509 3.5760 10.7599 N 0 0 0 0 0 0 -1.1398 5.6227 11.0142 H 0 0 0 0 0 0 0.2580 7.3562 9.8673 H 0 0 0 0 0 0 0.2803 7.4458 8.1454 H 0 0 0 0 0 0 -0.5980 5.1778 5.0801 H 0 0 0 0 0 0 -1.9610 6.2813 5.1364 H 0 0 0 0 0 0 -2.9237 3.4052 3.6718 H 0 0 0 0 0 0 -2.9003 4.5646 0.9447 H 0 0 0 0 0 0 -3.7769 3.1533 1.4979 H 0 0 0 0 0 0 -1.4659 3.0023 -1.0961 H 0 0 0 0 0 0 -2.9058 2.1157 -0.5934 H 0 0 0 0 0 0 -0.1700 1.0237 -0.9450 H 0 0 0 0 0 0 -1.7169 0.1811 -0.8564 H 0 0 0 0 0 0 -1.0693 -0.3870 1.3459 H 0 0 0 0 0 0 0.1986 0.8434 1.3399 H 0 0 0 0 0 0 -3.4784 2.8176 10.5398 H 0 0 0 0 0 0 -2.6552 3.7571 11.7307 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00420141 > 14_S_19_13_16_15 > -162.6 > 7.303e-05 > 1 > 14_S_19_13_16_15 > 14_S_19_13_16_15 > ZINC00420141-342 $$$$ ZINC00420169 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.8649 0.0440 -5.4969 C 0 0 0 0 0 0 -2.3383 0.4285 -4.2259 C 0 0 0 0 0 0 -2.5851 1.7876 -3.9569 C 0 0 0 0 0 0 -2.3509 2.7661 -4.9417 C 0 0 0 0 0 0 -1.8798 2.3794 -6.2135 C 0 0 0 0 0 0 -1.6457 1.0125 -6.5035 C 0 0 0 0 0 0 -1.1240 0.5820 -7.8450 C 0 0 0 0 0 0 -0.3705 -0.3843 -7.9556 O 0 0 0 0 0 0 -1.5810 1.2728 -8.8980 N 0 0 0 0 0 0 -1.1743 0.9492 -10.1918 N 0 0 0 0 0 0 -3.1519 2.2746 -2.3291 S 0 0 0 0 0 0 -4.4756 1.6834 -2.0956 O 0 0 0 0 0 0 -2.9249 3.7176 -2.1648 O 0 0 0 0 0 0 -2.0614 1.4669 -1.2891 N 0 0 1 0 0 0 -0.6878 1.9506 -1.2160 C 0 0 0 0 0 0 0.0018 1.2626 -0.0357 C 0 0 1 0 0 0 0.0643 0.1851 -0.2036 H 0 0 0 0 0 0 1.3798 1.8192 0.3146 C 0 0 0 0 0 0 1.4948 1.5801 1.8152 C 0 0 0 0 0 0 0.0895 1.1460 2.2412 C 0 0 0 0 0 0 -0.7435 1.5008 1.1474 O 0 0 0 0 0 0 -1.6691 -0.9999 -5.7021 H 0 0 0 0 0 0 -2.5120 -0.3059 -3.4524 H 0 0 0 0 0 0 -2.5288 3.8070 -4.7114 H 0 0 0 0 0 0 -1.6867 3.1430 -6.9533 H 0 0 0 0 0 0 -2.2349 2.0301 -8.7664 H 0 0 0 0 0 0 -0.2717 0.4768 -10.1223 H 0 0 0 0 0 0 -1.8285 0.2750 -10.5857 H 0 0 0 0 0 0 -2.4540 1.4378 -0.3469 H 0 0 0 0 0 0 -0.6950 3.0318 -1.0672 H 0 0 0 0 0 0 -0.1695 1.7485 -2.1537 H 0 0 0 0 0 0 2.1772 1.3411 -0.2551 H 0 0 0 0 0 0 1.4204 2.8907 0.1145 H 0 0 0 0 0 0 2.2287 0.8092 2.0525 H 0 0 0 0 0 0 1.7944 2.4959 2.3260 H 0 0 0 0 0 0 0.0482 0.0655 2.3881 H 0 0 0 0 0 0 -0.2388 1.6268 3.1632 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00420169 > 16_R_21_15_18_17 > 1.83608 > 0.000165441 > 1 > 14_R_11_15_29 > 16_R_21_15_18_17 > 14_R_11_15_29 > 16_R_21_15_18_17 > ZINC00420169-343 $$$$ ZINC00420170 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.4511 1.7021 -0.8576 C 0 0 0 0 0 0 -0.5990 0.8880 -0.3857 C 0 0 0 0 0 0 -0.3563 -0.4687 -0.0989 C 0 0 0 0 0 0 0.9294 -1.0169 -0.2672 C 0 0 0 0 0 0 1.9776 -0.2019 -0.7404 C 0 0 0 0 0 0 1.7490 1.1625 -1.0321 C 0 0 0 0 0 0 2.8706 2.0025 -1.5714 C 0 0 0 0 0 0 3.7354 1.5170 -2.2996 O 0 0 0 0 0 0 2.8932 3.2780 -1.1626 N 0 0 0 0 0 0 3.8974 4.1447 -1.5919 N 0 0 0 0 0 0 -1.7062 -1.5061 0.4610 S 0 0 0 0 0 0 -1.1551 -2.7410 1.0382 O 0 0 0 0 0 0 -2.6518 -0.6712 1.2142 O 0 0 0 0 0 0 -2.4896 -1.9369 -0.9990 N 0 0 2 0 0 0 -1.7863 -2.8060 -1.9383 C 0 0 0 0 0 0 -1.6812 -2.0876 -3.2890 C 0 0 2 0 0 0 -2.6662 -2.0246 -3.7550 H 0 0 0 0 0 0 -0.6983 -2.7233 -4.2712 C 0 0 0 0 0 0 -0.2420 -1.5240 -5.0730 C 0 0 0 0 0 0 -0.1649 -0.4490 -3.9956 C 0 0 0 0 0 0 -1.2248 -0.7496 -3.0918 O 0 0 0 0 0 0 0.2426 2.7336 -1.1027 H 0 0 0 0 0 0 -1.5944 1.2881 -0.2563 H 0 0 0 0 0 0 1.1003 -2.0599 -0.0429 H 0 0 0 0 0 0 2.9620 -0.6259 -0.8858 H 0 0 0 0 0 0 2.1868 3.6232 -0.5297 H 0 0 0 0 0 0 4.6612 4.1271 -0.9182 H 0 0 0 0 0 0 4.2692 3.7761 -2.4686 H 0 0 0 0 0 0 -2.8017 -1.0860 -1.4654 H 0 0 0 0 0 0 -0.7953 -3.0448 -1.5508 H 0 0 0 0 0 0 -2.3240 -3.7496 -2.0349 H 0 0 0 0 0 0 0.1525 -3.1571 -3.7436 H 0 0 0 0 0 0 -1.1533 -3.5027 -4.8831 H 0 0 0 0 0 0 0.7080 -1.6819 -5.5846 H 0 0 0 0 0 0 -0.9937 -1.2572 -5.8172 H 0 0 0 0 0 0 0.7831 -0.5164 -3.4604 H 0 0 0 0 0 0 -0.2539 0.5602 -4.3984 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00420170 > 16_S_21_15_18_17 > -1.43155 > 7.34089e-05 > 1 > 14_S_11_15_29 > 16_S_21_15_18_17 > 14_S_11_15_29 > 16_S_21_15_18_17 > ZINC00420170-344 $$$$ ZINC00420809 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.5187 -0.7194 -0.2911 C 0 0 0 0 0 0 -3.7455 -1.3912 -0.1130 C 0 0 0 0 0 0 -4.9434 -0.6538 -0.0465 C 0 0 0 0 0 0 -4.9237 0.7506 -0.1387 C 0 0 0 0 0 0 -3.6966 1.4202 -0.3192 C 0 0 0 0 0 0 -2.4857 0.6935 -0.3859 C 0 0 0 0 0 0 -1.1922 1.4281 -0.5982 C 0 0 0 0 0 0 -1.1513 2.4677 -1.2545 O 0 0 0 0 0 0 -0.1204 0.9154 0.0208 N 0 0 0 0 0 0 1.1281 1.5247 -0.0973 N 0 0 0 0 0 0 -6.5030 -1.5092 0.1750 S 0 0 0 0 0 0 -6.2285 -2.8157 0.7907 O 0 0 0 0 0 0 -7.4587 -0.5765 0.7893 O 0 0 0 0 0 0 -7.0504 -1.8110 -1.4376 N 0 0 0 0 0 0 -7.5824 -0.6956 -2.2403 C 0 0 0 0 0 0 -6.5388 -0.1985 -3.2585 C 0 0 0 0 0 0 -6.0599 -1.2848 -4.0413 O 0 0 0 0 0 0 -5.4138 -2.2724 -3.2485 C 0 0 0 0 0 0 -6.4060 -2.8699 -2.2336 C 0 0 0 0 0 0 -1.6103 -1.3001 -0.3657 H 0 0 0 0 0 0 -3.7791 -2.4685 -0.0341 H 0 0 0 0 0 0 -5.8497 1.3041 -0.0761 H 0 0 0 0 0 0 -3.6820 2.4987 -0.4038 H 0 0 0 0 0 0 -0.2067 0.0863 0.5896 H 0 0 0 0 0 0 1.1312 2.0559 -0.9694 H 0 0 0 0 0 0 1.2401 2.1999 0.6572 H 0 0 0 0 0 0 -8.4681 -1.0456 -2.7712 H 0 0 0 0 0 0 -7.9132 0.1188 -1.5949 H 0 0 0 0 0 0 -5.7043 0.2981 -2.7637 H 0 0 0 0 0 0 -6.9901 0.5398 -3.9218 H 0 0 0 0 0 0 -4.5465 -1.8397 -2.7500 H 0 0 0 0 0 0 -5.0364 -3.0571 -3.9046 H 0 0 0 0 0 0 -5.9096 -3.5913 -1.5839 H 0 0 0 0 0 0 -7.1820 -3.4201 -2.7667 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00420809 > 6.62691 > 5.54443e-05 > 1 > ZINC00420809-345 $$$$ ZINC00420817 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.7805 4.8149 2.8888 C 0 0 0 0 0 0 -1.0829 3.4144 2.5837 N 0 0 0 0 0 0 -1.8968 2.6782 3.4762 C 0 0 0 0 0 0 -2.1589 1.3939 3.1720 C 0 0 0 0 0 0 -1.6611 0.7187 1.9906 C 0 0 0 0 0 0 -1.9518 -0.4619 1.7910 O 0 0 0 0 0 0 -0.8857 1.5049 1.1884 N 0 0 0 0 0 0 -0.5812 2.8285 1.4466 C 0 0 0 0 0 0 0.1283 3.4782 0.6732 O 0 0 0 0 0 0 -0.3268 0.9155 -0.0428 C 0 0 0 0 0 0 -2.9595 0.9019 4.1808 N 0 0 0 0 0 0 -3.3287 -0.0356 4.2448 H 0 0 0 0 0 0 -3.1432 1.9125 5.0468 C 0 0 0 0 0 0 -2.5163 3.0361 4.6739 N 0 0 0 0 0 0 -4.1153 1.7085 6.4939 S 0 0 0 0 0 0 -3.9494 3.3939 7.1793 C 0 0 0 0 0 0 -4.6918 3.6141 8.4967 C 0 0 0 0 0 0 -4.6610 4.6999 9.0606 O 0 0 0 0 0 0 -5.3710 2.5966 9.0138 N 0 0 0 0 0 0 0.2963 4.9605 2.9839 H 0 0 0 0 0 0 -1.1400 5.4652 2.0902 H 0 0 0 0 0 0 -1.2414 5.1494 3.8184 H 0 0 0 0 0 0 -0.5931 -0.1300 -0.2053 H 0 0 0 0 0 0 0.7631 0.9656 -0.0257 H 0 0 0 0 0 0 -0.6707 1.4695 -0.9178 H 0 0 0 0 0 0 -2.8936 3.6160 7.3392 H 0 0 0 0 0 0 -4.3199 4.1172 6.4518 H 0 0 0 0 0 0 -5.3724 1.7171 8.5192 H 0 0 0 0 0 0 -5.8633 2.7320 9.8814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00420817 > -55.7511 > 5.43589e-05 > 1 > ZINC00420817-346 $$$$ ZINC00423430 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.0883 -2.8181 0.2000 C 0 0 0 0 0 0 1.1477 -2.1434 0.2737 C 0 0 0 0 0 0 1.1822 -0.7404 0.1378 C 0 0 0 0 0 0 -0.0124 -0.0124 -0.0764 C 0 0 0 0 0 0 -1.2469 -0.6851 -0.1526 C 0 0 0 0 0 0 -1.2749 -2.0861 -0.0085 C 0 0 0 0 0 0 -2.8419 -2.9447 -0.0743 S 0 0 0 0 0 0 -3.8548 -2.0471 -0.6473 O 0 0 0 0 0 0 -2.6023 -4.2830 -0.6296 O 0 0 0 0 0 0 -3.2234 -3.1665 1.5853 N 0 0 2 0 0 0 -3.5940 -2.0330 2.4359 C 0 0 0 0 0 0 -2.3578 -1.4238 3.1300 C 0 0 0 0 0 0 -2.6625 -1.4359 4.6300 C 0 0 0 0 0 0 -3.6605 -2.5761 4.8127 C 0 0 0 0 0 0 -4.5303 -2.5071 3.5587 C 0 0 0 0 0 0 0.0558 1.3962 -0.2080 N 0 0 0 0 0 0 -0.7893 1.9190 -0.3707 H 0 0 0 0 0 0 1.1946 2.1076 -0.1355 C 0 0 0 0 0 0 1.1985 3.3310 -0.2464 O 0 0 0 0 0 0 2.5235 1.2975 0.1029 C 0 0 0 0 0 0 3.6131 1.8588 0.1867 O 0 0 0 0 0 0 2.4081 -0.0376 0.2142 N 0 0 0 0 0 0 3.2619 -0.5499 0.3612 H 0 0 0 0 0 0 -0.1364 -3.8935 0.2976 H 0 0 0 0 0 0 2.0560 -2.7073 0.4320 H 0 0 0 0 0 0 -2.1717 -0.1497 -0.3138 H 0 0 0 0 0 0 -2.6458 -3.8789 2.0259 H 0 0 0 0 0 0 -4.1106 -1.2864 1.8290 H 0 0 0 0 0 0 -1.4630 -2.0188 2.9425 H 0 0 0 0 0 0 -2.1494 -0.4127 2.7773 H 0 0 0 0 0 0 -3.1305 -0.4930 4.9174 H 0 0 0 0 0 0 -1.7672 -1.5588 5.2406 H 0 0 0 0 0 0 -4.2413 -2.4851 5.7314 H 0 0 0 0 0 0 -3.1335 -3.5307 4.8449 H 0 0 0 0 0 0 -5.3149 -1.7636 3.7086 H 0 0 0 0 0 0 -5.0299 -3.4529 3.3414 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 M END > ZINC00423430 > 10.5504 > 9.89671e-05 > 1 > 10_S_7_11_27 > 10_S_7_11_27 > ZINC00423430-347 $$$$ ZINC00423468 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.9943 4.1494 3.2093 C 0 0 0 0 0 0 -1.2338 2.8802 2.8002 C 0 0 0 0 0 0 -1.0804 1.8931 3.9645 C 0 0 0 0 0 0 -1.9234 2.2172 1.6903 N 0 0 2 0 0 0 -1.3799 2.4797 0.0831 S 0 0 0 0 0 0 -1.0891 3.9142 -0.0501 O 0 0 0 0 0 0 -2.3445 1.8134 -0.8006 O 0 0 0 0 0 0 0.1624 1.5765 0.0373 C 0 0 0 0 0 0 0.1830 0.2267 0.4424 C 0 0 0 0 0 0 1.3966 -0.4908 0.4328 C 0 0 0 0 0 0 2.5807 0.1546 0.0210 C 0 0 0 0 0 0 2.5540 1.5117 -0.3800 C 0 0 0 0 0 0 1.3421 2.2289 -0.3716 C 0 0 0 0 0 0 3.7616 2.1320 -0.7845 N 0 0 0 0 0 0 3.7482 3.0963 -1.0736 H 0 0 0 0 0 0 4.9557 1.5144 -0.8132 C 0 0 0 0 0 0 5.9762 2.0996 -1.1676 O 0 0 0 0 0 0 4.9847 0.0043 -0.3680 C 0 0 0 0 0 0 6.0284 -0.6439 -0.3591 O 0 0 0 0 0 0 3.8132 -0.5407 0.0041 N 0 0 0 0 0 0 3.8374 -1.5069 0.2847 H 0 0 0 0 0 0 -3.0027 3.9232 3.5574 H 0 0 0 0 0 0 -1.4773 4.6714 4.0153 H 0 0 0 0 0 0 -2.0773 4.8475 2.3748 H 0 0 0 0 0 0 -0.2348 3.1703 2.4686 H 0 0 0 0 0 0 -0.5203 1.0083 3.6599 H 0 0 0 0 0 0 -0.5426 2.3491 4.7966 H 0 0 0 0 0 0 -2.0490 1.5607 4.3396 H 0 0 0 0 0 0 -2.9335 2.3474 1.7176 H 0 0 0 0 0 0 -0.7379 -0.2442 0.7563 H 0 0 0 0 0 0 1.4076 -1.5265 0.7411 H 0 0 0 0 0 0 1.2994 3.2663 -0.6712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 M END > ZINC00423468 > -2.36749 > 0.000135488 > 1 > 4_R_5_2_29 > 4_R_5_2_29 > ZINC00423468-348 $$$$ ZINC00424630 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.5410 1.1575 0.9769 C 0 0 0 0 0 0 0.3226 0.7625 -0.0642 C 0 0 0 0 0 0 1.1114 1.7266 -0.7211 C 0 0 0 0 0 0 1.0277 3.0744 -0.3262 C 0 0 0 0 0 0 0.1517 3.4960 0.7074 C 0 0 0 0 0 0 -0.6241 2.5127 1.3588 C 0 0 0 0 0 0 0.0165 4.8324 1.1340 N 0 0 0 0 0 0 0.4764 5.8092 0.4149 C 0 0 0 0 0 0 1.1249 5.7005 -0.8170 N 0 0 0 0 0 0 2.0224 4.2968 -1.1519 S 0 0 0 0 0 0 3.3072 4.4220 -0.4481 O 0 0 0 0 0 0 1.9774 4.0759 -2.6048 O 0 0 0 0 0 0 0.2727 7.2280 0.9156 C 0 0 0 0 0 0 -0.7375 8.0226 0.0678 C 0 0 0 0 0 0 -0.9720 9.4482 0.6018 C 0 0 0 0 0 0 -1.9486 10.2395 -0.2697 C 0 0 0 0 0 0 -1.8934 10.1832 -1.4910 O 0 0 0 0 0 0 -2.8585 10.9908 0.3364 N 0 0 0 0 0 0 -1.1454 0.4193 1.4845 H 0 0 0 0 0 0 0.3810 -0.2762 -0.3569 H 0 0 0 0 0 0 1.7812 1.4471 -1.5214 H 0 0 0 0 0 0 -1.2943 2.7993 2.1567 H 0 0 0 0 0 0 1.5536 6.5496 -1.1725 H 0 0 0 0 0 0 -0.0653 7.1961 1.9530 H 0 0 0 0 0 0 1.2365 7.7383 0.9300 H 0 0 0 0 0 0 -0.3904 8.0750 -0.9658 H 0 0 0 0 0 0 -1.6892 7.4888 0.0385 H 0 0 0 0 0 0 -1.3402 9.4025 1.6272 H 0 0 0 0 0 0 -0.0291 9.9955 0.6278 H 0 0 0 0 0 0 -2.9107 11.0408 1.3401 H 0 0 0 0 0 0 -3.4969 11.5061 -0.2495 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC00424630 > -31.3937 > 9.25431e-05 > 1 > ZINC00424630-349 $$$$ ZINC00424632 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.3449 7.0099 0.6003 C 0 0 0 0 0 0 -1.0723 7.8293 0.2711 C 0 0 0 0 0 0 -0.2352 7.9941 1.5640 C 0 0 0 0 0 0 -0.2421 7.1113 -0.8420 C 0 0 0 0 0 0 0.2532 5.6975 -0.5418 C 0 0 0 0 0 0 -0.4641 4.6955 -0.9483 N 0 0 0 0 0 0 -0.0508 3.3680 -0.7220 C 0 0 0 0 0 0 -0.7081 2.3410 -1.4332 C 0 0 0 0 0 0 -0.3409 0.9909 -1.2558 C 0 0 0 0 0 0 0.6910 0.6451 -0.3606 C 0 0 0 0 0 0 1.3532 1.6541 0.3652 C 0 0 0 0 0 0 0.9727 2.9969 0.1874 C 0 0 0 0 0 0 1.8049 4.2762 1.1010 S 0 0 0 0 0 0 1.1056 4.4924 2.3760 O 0 0 0 0 0 0 3.2565 4.0440 1.0693 O 0 0 0 0 0 0 1.4842 5.6226 0.1150 N 0 0 0 0 0 0 -1.4536 9.2336 -0.3006 C 0 0 0 0 0 0 -2.3050 10.1477 0.5942 C 0 0 0 0 0 0 -3.5125 9.9823 0.7036 O 0 0 0 0 0 0 -1.7008 11.1491 1.2232 N 0 0 0 0 0 0 -2.1084 6.0151 0.9791 H 0 0 0 0 0 0 -2.9534 7.4885 1.3683 H 0 0 0 0 0 0 -2.9767 6.8832 -0.2797 H 0 0 0 0 0 0 0.6903 8.5403 1.3805 H 0 0 0 0 0 0 -0.7865 8.5356 2.3338 H 0 0 0 0 0 0 0.0247 7.0327 2.0082 H 0 0 0 0 0 0 0.6205 7.7232 -1.1090 H 0 0 0 0 0 0 -0.8406 7.0646 -1.7541 H 0 0 0 0 0 0 -1.5004 2.5895 -2.1252 H 0 0 0 0 0 0 -0.8536 0.2184 -1.8112 H 0 0 0 0 0 0 0.9718 -0.3902 -0.2294 H 0 0 0 0 0 0 2.1462 1.4126 1.0581 H 0 0 0 0 0 0 1.8026 6.4934 0.5276 H 0 0 0 0 0 0 -0.5520 9.7747 -0.5899 H 0 0 0 0 0 0 -2.0182 9.1023 -1.2253 H 0 0 0 0 0 0 -0.7095 11.2971 1.1385 H 0 0 0 0 0 0 -2.2756 11.7457 1.7975 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 16 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00424632 > -7.39352 > 0.00011255 > 1 > ZINC00424632-350 $$$$ ZINC00424641 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.9895 -4.7928 -2.4725 C 0 0 0 0 0 0 1.1348 -4.2834 -1.3208 C 0 0 0 0 0 0 1.3504 -2.7727 -1.3502 C 0 0 2 0 0 0 0.7171 -2.3254 -2.1190 H 0 0 0 0 0 0 2.7109 -2.6902 -1.7482 O 0 0 0 0 0 0 2.8983 -3.6101 -2.8151 C 0 0 0 0 0 0 1.1356 -2.0935 0.0152 C 0 0 0 0 0 0 1.1057 -0.6114 -0.0764 N 0 0 0 0 0 0 2.3517 0.0606 0.0410 C 0 0 0 0 0 0 2.3891 1.4109 0.1240 C 0 0 0 0 0 0 1.1490 2.1776 0.0830 C 0 0 0 0 0 0 -0.0262 1.5210 -0.1086 C 0 0 0 0 0 0 -0.0985 0.0469 -0.2458 C 0 0 0 0 0 0 -1.5783 -0.6899 -0.5731 S 0 0 0 0 0 0 -1.2540 2.2589 -0.1662 C 0 0 0 0 0 0 -2.1826 2.9545 -0.1931 N 0 0 0 0 0 0 1.1860 3.5657 0.2252 N 0 0 0 0 0 0 3.6436 2.0998 0.2262 C 0 0 0 0 0 0 4.6408 2.6849 0.2979 N 0 0 0 0 0 0 3.5165 -0.6988 0.0193 N 0 0 0 0 0 0 1.3809 -5.0713 -3.3335 H 0 0 0 0 0 0 2.5656 -5.6685 -2.1713 H 0 0 0 0 0 0 1.5044 -4.6979 -0.3818 H 0 0 0 0 0 0 0.0833 -4.5565 -1.4170 H 0 0 0 0 0 0 2.5876 -3.1442 -3.7517 H 0 0 0 0 0 0 3.9458 -3.8977 -2.9093 H 0 0 0 0 0 0 1.9039 -2.4190 0.7169 H 0 0 0 0 0 0 0.2220 -2.4752 0.4702 H 0 0 0 0 0 0 0.3572 4.1519 0.2003 H 0 0 0 0 0 0 2.0498 4.0808 0.3624 H 0 0 0 0 0 0 3.4682 -1.5958 -0.4689 H 0 0 0 0 0 0 4.4310 -0.2697 -0.0553 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 16 3 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 3 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00424641 > 3_S_5_7_2_4 > 120.739 > 6.12562e-05 > 1 > 3_S_5_7_2_4 > 3_S_5_7_2_4 > ZINC00424641-351 $$$$ ZINC00429086 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -10.1994 0.7912 -7.4791 C 0 0 0 0 0 0 -9.5442 1.6721 -6.5782 O 0 0 0 0 0 0 -8.9361 1.1310 -5.4664 C 0 0 0 0 0 0 -8.9361 -0.2489 -5.1515 C 0 0 0 0 0 0 -8.2888 -0.7144 -3.9924 C 0 0 0 0 0 0 -7.6266 0.1925 -3.1344 C 0 0 0 0 0 0 -7.6250 1.5724 -3.4304 C 0 0 0 0 0 0 -8.2813 2.0281 -4.5998 C 0 0 0 0 0 0 -6.9664 2.3992 -2.5416 O 0 0 0 0 0 0 -6.8972 3.7869 -2.8311 C 0 0 0 0 0 0 -6.9602 -0.1850 -1.9418 N 0 0 0 0 0 0 -6.4911 -1.3809 -1.5459 C 0 0 0 0 0 0 -6.6795 -2.4358 -2.1482 O 0 0 0 0 0 0 -5.7028 -1.4085 -0.2323 C 0 0 0 0 0 0 -4.7731 -0.2941 -0.1406 N 0 0 0 0 0 0 -5.0254 1.0219 0.2007 C 0 0 0 0 0 0 -3.8101 1.6410 0.0356 C 0 0 0 0 0 0 -2.8840 0.6729 -0.3708 N 0 0 0 0 0 0 -3.4741 -0.4761 -0.4769 N 0 0 0 0 0 0 -3.4556 3.0825 0.2218 C 0 0 0 0 0 0 -4.2504 3.9603 0.5455 O 0 0 0 0 0 0 -2.1737 3.3473 0.0004 N 0 0 0 0 0 0 -6.2985 1.4525 0.5770 N 0 0 0 0 0 0 -9.5045 0.0652 -7.9035 H 0 0 0 0 0 0 -11.0222 0.2643 -6.9940 H 0 0 0 0 0 0 -10.6184 1.3668 -8.3043 H 0 0 0 0 0 0 -9.4272 -0.9750 -5.7806 H 0 0 0 0 0 0 -8.3178 -1.7719 -3.7787 H 0 0 0 0 0 0 -8.2991 3.0745 -4.8604 H 0 0 0 0 0 0 -6.3891 3.9721 -3.7783 H 0 0 0 0 0 0 -7.8897 4.2386 -2.8573 H 0 0 0 0 0 0 -6.3273 4.2872 -2.0477 H 0 0 0 0 0 0 -6.6949 0.6036 -1.3554 H 0 0 0 0 0 0 -5.1518 -2.3466 -0.1532 H 0 0 0 0 0 0 -6.3924 -1.3686 0.6101 H 0 0 0 0 0 0 -1.5940 2.5645 -0.2682 H 0 0 0 0 0 0 -1.8290 4.2859 0.0973 H 0 0 0 0 0 0 -6.4207 2.4312 0.8206 H 0 0 0 0 0 0 -7.0892 0.8762 0.8301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00429086 > -5.13992 > 9.70247e-05 > 1 > ZINC00429086-352 $$$$ ZINC00436278 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -6.4282 1.0198 -1.9616 C 0 0 0 0 0 0 -7.3911 1.4569 -1.0336 C 0 0 0 0 0 0 -7.1536 2.5944 -0.2376 C 0 0 0 0 0 0 -5.9326 3.3012 -0.3692 C 0 0 0 0 0 0 -4.9801 2.8629 -1.3136 C 0 0 0 0 0 0 -5.2156 1.7203 -2.1107 C 0 0 0 0 0 0 -4.3186 1.2651 -3.0079 N 0 0 0 0 0 0 -2.9651 1.7617 -3.1169 C 0 0 2 0 0 0 -3.0145 2.8215 -3.3804 H 0 0 0 0 0 0 -2.2487 0.9429 -4.2057 C 0 0 1 0 0 0 -2.7411 1.1271 -5.1629 H 0 0 0 0 0 0 -0.7640 1.3537 -4.2948 C 0 0 1 0 0 0 -0.6813 2.3128 -4.8091 H 0 0 0 0 0 0 -0.0813 1.4537 -2.9168 C 0 0 1 0 0 0 0.8584 1.9975 -3.0274 H 0 0 0 0 0 0 -0.9792 2.1924 -1.9010 C 0 0 1 0 0 0 -1.0600 3.2362 -2.2124 H 0 0 0 0 0 0 -2.2697 1.5887 -1.9266 O 0 0 0 0 0 0 -0.4553 2.1500 -0.4569 C 0 0 0 0 0 0 -1.0392 3.2041 0.2895 O 0 0 0 0 0 0 0.2556 0.1484 -2.4813 O 0 0 0 0 0 0 -0.1345 0.3332 -5.0515 O 0 0 0 0 0 0 -2.3434 -0.4411 -3.9109 O 0 0 0 0 0 0 -5.6242 4.4867 0.4425 N 0 3 0 0 0 0 -5.1770 5.4682 -0.1428 O 0 0 0 0 0 0 -5.7882 4.4243 1.6560 O 0 5 0 0 0 0 -8.4007 3.0974 0.8497 Cl 0 0 0 0 0 0 -6.6344 0.1441 -2.5602 H 0 0 0 0 0 0 -8.3226 0.9193 -0.9336 H 0 0 0 0 0 0 -4.0544 3.4146 -1.3891 H 0 0 0 0 0 0 -4.4099 0.3029 -3.3166 H 0 0 0 0 0 0 -0.6690 1.1834 0.0019 H 0 0 0 0 0 0 0.6276 2.2800 -0.4429 H 0 0 0 0 0 0 -0.8403 3.0730 1.2047 H 0 0 0 0 0 0 0.6024 -0.2738 -3.2612 H 0 0 0 0 0 0 -0.7554 -0.3929 -4.9969 H 0 0 0 0 0 0 -2.0484 -0.5125 -3.0059 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC00436278 > 8_S_18_7_10_9 > 10_R_23_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > 14.89 > 9.13422e-05 > 1 > 8_S_18_7_10_9 > 10_R_23_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > 8_S_18_7_10_9 > 10_R_23_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > ZINC00436278-353 $$$$ ZINC00437794 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.4176 1.1382 -1.3860 C 0 0 0 0 0 0 2.1496 0.8351 -0.8291 O 0 0 0 0 0 0 1.1657 1.7309 -0.9350 C 0 0 0 0 0 0 1.2762 2.8200 -1.4937 O 0 0 0 0 0 0 0.0458 1.1993 -0.3185 N 0 0 0 0 0 0 -1.2492 1.7636 -0.1782 C 0 0 0 0 0 0 -1.5597 3.1106 -0.4929 C 0 0 0 0 0 0 -2.8702 3.5977 -0.3178 C 0 0 0 0 0 0 -3.8728 2.7437 0.1783 C 0 0 0 0 0 0 -3.5771 1.4053 0.4958 C 0 0 0 0 0 0 -2.2664 0.9194 0.3196 C 0 0 0 0 0 0 -5.5381 3.3571 0.4260 S 0 0 0 0 0 0 -5.6538 4.7306 -0.0840 O 0 0 0 0 0 0 -6.4994 2.3121 0.0499 O 0 0 0 0 0 0 -5.6767 3.4686 2.1390 N 0 0 1 0 0 0 -5.0985 4.5036 2.8640 N 0 0 0 0 0 0 -4.2619 5.4911 2.4917 C 0 0 0 0 0 0 -3.8892 6.3091 3.4776 N 0 0 0 0 0 0 -4.5428 5.8372 4.5988 N 0 0 0 0 0 0 -5.2382 4.7844 4.1693 C 0 0 0 0 0 0 3.8389 2.0338 -0.9273 H 0 0 0 0 0 0 4.1066 0.3112 -1.2161 H 0 0 0 0 0 0 3.3399 1.3029 -2.4615 H 0 0 0 0 0 0 0.1924 0.2705 0.0424 H 0 0 0 0 0 0 -0.8134 3.7946 -0.8678 H 0 0 0 0 0 0 -3.1063 4.6219 -0.5677 H 0 0 0 0 0 0 -4.3582 0.7591 0.8689 H 0 0 0 0 0 0 -2.0512 -0.1105 0.5656 H 0 0 0 0 0 0 -6.4084 2.9409 2.5859 H 0 0 0 0 0 0 -3.8997 5.6286 1.4844 H 0 0 0 0 0 0 -5.8567 4.2006 4.8355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 31 1 0 0 0 M END > ZINC00437794 > -29.9498 > 0.000182094 > 1 > 15_R_12_16_29 > 15_R_12_16_29 > ZINC00437794-354 $$$$ ZINC00439168 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.0867 3.7535 2.4797 C 0 0 0 0 0 0 1.0290 4.1891 1.0436 C 0 0 0 0 0 0 0.9760 3.4350 -0.1073 C 0 0 0 0 0 0 0.9987 4.3343 -1.2264 C 0 0 0 0 0 0 0.9872 4.2019 -2.6374 C 0 0 0 0 0 0 0.9926 5.3289 -3.4808 C 0 0 0 0 0 0 1.0107 6.6253 -2.9330 C 0 0 0 0 0 0 1.0250 6.7890 -1.5367 C 0 0 0 0 0 0 1.0226 5.6571 -0.6979 C 0 0 0 0 0 0 1.0351 5.5407 0.6877 N 0 0 0 0 0 0 1.0520 6.6701 1.6057 C 0 0 0 0 0 0 -0.3665 7.1827 1.8841 C 0 0 0 0 0 0 -0.3003 8.2746 2.7760 O 0 0 0 0 0 0 0.9780 5.1513 -4.8308 O 0 0 0 0 0 0 0.9426 1.9577 -0.2814 C 0 0 0 0 0 0 1.5729 1.3715 -1.1597 O 0 0 0 0 0 0 0.1168 1.3206 0.5576 N 0 0 0 0 0 0 -0.0285 -0.0641 0.5004 N 0 0 0 0 0 0 1.9544 4.1831 2.9809 H 0 0 0 0 0 0 0.1944 4.0690 3.0208 H 0 0 0 0 0 0 1.1782 2.6731 2.5813 H 0 0 0 0 0 0 0.9791 3.2138 -3.0747 H 0 0 0 0 0 0 1.0155 7.4972 -3.5711 H 0 0 0 0 0 0 1.0434 7.7801 -1.1113 H 0 0 0 0 0 0 1.5469 6.3877 2.5341 H 0 0 0 0 0 0 1.6633 7.4631 1.1733 H 0 0 0 0 0 0 -0.8497 7.4992 0.9583 H 0 0 0 0 0 0 -0.9811 6.3942 2.3207 H 0 0 0 0 0 0 -1.1747 8.6024 2.9286 H 0 0 0 0 0 0 1.0297 5.9520 -5.3292 H 0 0 0 0 0 0 -0.4136 1.8422 1.2390 H 0 0 0 0 0 0 -0.7645 -0.2892 -0.1667 H 0 0 0 0 0 0 0.8371 -0.4464 0.1169 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC00439168 > 4.25456 > 4.46352e-05 > 1 > ZINC00439168-355 $$$$ ZINC00446156 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.4447 -1.0365 3.4804 C 0 0 0 0 0 0 0.2454 -1.2659 4.1859 C 0 0 0 0 0 0 -1.0072 -1.1271 3.5386 C 0 0 0 0 0 0 -1.0385 -0.7828 2.1686 C 0 0 0 0 0 0 0.1603 -0.5383 1.4728 C 0 0 0 0 0 0 1.4033 -0.6694 2.1212 C 0 0 0 0 0 0 0.1062 -0.0720 -0.2578 S 0 0 0 0 0 0 -1.1188 -0.6258 -0.8513 O 0 0 0 0 0 0 1.4212 -0.3513 -0.8531 O 0 0 0 0 0 0 -0.0781 1.6476 -0.2215 N 0 0 0 0 0 0 -1.3863 2.2294 0.1279 C 0 0 0 0 0 0 -1.3986 2.7396 1.5818 C 0 0 0 0 0 0 -0.2986 3.6113 1.8128 O 0 0 0 0 0 0 0.9518 2.9645 1.6116 C 0 0 0 0 0 0 1.0721 2.4871 0.1530 C 0 0 0 0 0 0 -2.2968 -1.3809 4.2647 C 0 0 0 0 0 0 -3.2968 -1.7729 3.6659 O 0 0 0 0 0 0 -2.3052 -1.0803 5.5704 N 0 0 0 0 0 0 -3.4656 -1.2341 6.3281 N 0 0 0 0 0 0 2.3975 -1.1503 3.9783 H 0 0 0 0 0 0 0.3022 -1.5655 5.2229 H 0 0 0 0 0 0 -1.9809 -0.6975 1.6446 H 0 0 0 0 0 0 2.3155 -0.4957 1.5684 H 0 0 0 0 0 0 -1.5836 3.0612 -0.5489 H 0 0 0 0 0 0 -2.1855 1.5054 -0.0357 H 0 0 0 0 0 0 -1.3707 1.9156 2.2937 H 0 0 0 0 0 0 -2.3235 3.2834 1.7754 H 0 0 0 0 0 0 1.0590 2.1354 2.3112 H 0 0 0 0 0 0 1.7519 3.6695 1.8387 H 0 0 0 0 0 0 2.0075 1.9488 -0.0035 H 0 0 0 0 0 0 1.0997 3.3512 -0.5114 H 0 0 0 0 0 0 -1.4828 -0.6977 6.0124 H 0 0 0 0 0 0 -4.2625 -1.1180 5.7002 H 0 0 0 0 0 0 -3.5081 -2.1895 6.6788 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00446156 > 1.19309 > 0.000124945 > 1 > ZINC00446156-356 $$$$ ZINC00452875 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.7765 -0.0328 1.1212 C 0 0 0 0 0 0 -1.4770 0.5060 0.9234 O 0 0 0 0 0 0 -0.4323 -0.3688 0.7038 C 0 0 0 0 0 0 -0.5923 -1.7658 0.5258 C 0 0 0 0 0 0 0.5217 -2.6017 0.2914 C 0 0 0 0 0 0 1.8105 -2.0266 0.2391 C 0 0 0 0 0 0 1.9803 -0.6413 0.4140 C 0 0 0 0 0 0 0.8622 0.1899 0.6352 C 0 0 0 0 0 0 1.0025 1.5427 0.8337 O 0 0 0 0 0 0 1.6664 2.2746 -0.2005 C 0 0 0 0 0 0 0.6483 2.7861 -1.2276 C 0 0 0 0 0 0 1.0116 3.3894 -2.2299 O 0 0 0 0 0 0 -0.6386 2.5572 -0.9934 N 0 0 0 0 0 0 0.3195 -4.0557 0.1097 C 0 0 0 0 0 0 1.2479 -4.8922 -0.1075 N 0 0 0 0 0 0 0.9369 -6.2445 -0.2619 N 0 0 0 0 0 0 1.8582 -7.1938 -0.4986 C 0 0 0 0 0 0 1.3326 -8.3989 -0.6079 N 0 0 0 0 0 0 -0.0149 -8.1680 -0.4235 N 0 0 0 0 0 0 -0.2558 -6.9034 -0.2194 N 0 0 0 0 0 0 3.2027 -6.8908 -0.6084 N 0 0 0 0 0 0 -3.4707 0.7767 1.3470 H 0 0 0 0 0 0 -3.1397 -0.5365 0.2245 H 0 0 0 0 0 0 -2.7979 -0.7280 1.9617 H 0 0 0 0 0 0 -1.5721 -2.2169 0.5631 H 0 0 0 0 0 0 2.6801 -2.6459 0.0698 H 0 0 0 0 0 0 2.9756 -0.2226 0.3912 H 0 0 0 0 0 0 2.1602 3.1356 0.2503 H 0 0 0 0 0 0 2.4406 1.7031 -0.7127 H 0 0 0 0 0 0 -0.8836 2.0211 -0.1663 H 0 0 0 0 0 0 -1.3263 2.8889 -1.6472 H 0 0 0 0 0 0 -0.7206 -4.3895 0.1750 H 0 0 0 0 0 0 3.5139 -5.9369 -0.5189 H 0 0 0 0 0 0 3.8790 -7.6129 -0.7948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00452875 > -27.5422 > 0.00013658 > 1 > ZINC00452875-357 $$$$ ZINC00457034 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -1.4816 2.0416 -4.7084 C 0 0 0 0 0 0 -0.5662 0.9800 -3.5580 S 0 0 0 0 0 0 0.5219 0.3306 -4.2957 O 0 0 0 0 0 0 -1.5320 0.2013 -2.7739 O 0 0 0 0 0 0 0.1613 2.1218 -2.5167 N 0 0 1 0 0 0 -0.4628 2.4729 -1.2389 C 0 0 0 0 0 0 -0.1167 1.4450 -0.1488 C 0 0 0 0 0 0 -0.7760 1.7855 1.1738 C 0 0 0 0 0 0 -0.0828 2.5478 2.1396 C 0 0 0 0 0 0 -0.7040 2.8676 3.3637 C 0 0 0 0 0 0 -2.0173 2.4278 3.6154 C 0 0 0 0 0 0 -2.7143 1.6642 2.6593 C 0 0 0 0 0 0 -2.0916 1.3444 1.4360 C 0 0 0 0 0 0 -2.7854 2.8297 5.1819 S 0 0 0 0 0 0 -2.7534 4.2836 5.3839 O 0 0 0 0 0 0 -4.0335 2.0663 5.3084 O 0 0 0 0 0 0 -1.7081 2.1578 6.3109 N 0 0 0 0 0 0 -0.7838 2.7053 -5.2134 H 0 0 0 0 0 0 -1.9771 1.4032 -5.4372 H 0 0 0 0 0 0 -2.2223 2.6123 -4.1538 H 0 0 0 0 0 0 1.1788 2.0580 -2.5295 H 0 0 0 0 0 0 -1.5439 2.5350 -1.3738 H 0 0 0 0 0 0 -0.1230 3.4647 -0.9396 H 0 0 0 0 0 0 -0.4325 0.4440 -0.4458 H 0 0 0 0 0 0 0.9635 1.3913 -0.0074 H 0 0 0 0 0 0 0.9239 2.8910 1.9477 H 0 0 0 0 0 0 -0.1885 3.4500 4.1138 H 0 0 0 0 0 0 -3.7209 1.3307 2.8673 H 0 0 0 0 0 0 -2.6269 0.7611 0.6991 H 0 0 0 0 0 0 -1.9362 2.5382 7.2266 H 0 0 0 0 0 0 -1.8243 1.1472 6.3053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC00457034 > -78.3356 > 9.29091e-05 > 1 > 5_R_2_6_21 > 5_R_2_6_21 > ZINC00457034-358 $$$$ ZINC00469715 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 3.0230 -4.0862 -2.5619 C 0 0 0 0 0 0 2.3681 -2.7023 -2.4507 C 0 0 0 0 0 0 2.0971 -2.0738 -3.8236 C 0 0 0 0 0 0 1.1104 -2.8001 -1.7058 N 0 0 2 0 0 0 1.0891 -2.3995 -0.0360 S 0 0 0 0 0 0 2.2826 -3.0065 0.5704 O 0 0 0 0 0 0 -0.2577 -2.7213 0.4529 O 0 0 0 0 0 0 1.2911 -0.6199 -0.0545 C 0 0 0 0 0 0 0.4302 0.1631 -0.8442 C 0 0 0 0 0 0 0.5989 1.5613 -0.8818 C 0 0 0 0 0 0 1.6245 2.1844 -0.1397 C 0 0 0 0 0 0 2.4894 1.3817 0.6489 C 0 0 0 0 0 0 2.3230 -0.0177 0.6887 C 0 0 0 0 0 0 1.7148 3.5549 -0.2370 O 0 0 0 0 0 0 2.7498 4.2150 0.4932 C 0 0 0 0 0 0 2.6669 5.7221 0.2410 C 0 0 0 0 0 0 3.4848 6.4921 0.7285 O 0 0 0 0 0 0 1.6758 6.1633 -0.5247 N 0 0 0 0 0 0 2.3918 -4.7908 -3.1043 H 0 0 0 0 0 0 3.9764 -4.0254 -3.0879 H 0 0 0 0 0 0 3.2253 -4.5080 -1.5762 H 0 0 0 0 0 0 3.0472 -2.0435 -1.9056 H 0 0 0 0 0 0 1.6521 -1.0832 -3.7216 H 0 0 0 0 0 0 3.0210 -1.9593 -4.3916 H 0 0 0 0 0 0 1.4166 -2.6846 -4.4179 H 0 0 0 0 0 0 0.6442 -3.6969 -1.8304 H 0 0 0 0 0 0 -0.3518 -0.3187 -1.4129 H 0 0 0 0 0 0 -0.0651 2.1616 -1.4864 H 0 0 0 0 0 0 3.2891 1.8113 1.2331 H 0 0 0 0 0 0 2.9808 -0.6332 1.2853 H 0 0 0 0 0 0 2.6436 4.0365 1.5643 H 0 0 0 0 0 0 3.7328 3.8628 0.1768 H 0 0 0 0 0 0 1.0335 5.4814 -0.8999 H 0 0 0 0 0 0 1.5951 7.1496 -0.7066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC00469715 > -30.3582 > 8.18066e-05 > 1 > 4_R_5_2_26 > 4_R_5_2_26 > ZINC00469715-359 $$$$ ZINC00477244 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -2.9675 1.4664 -0.1389 C 0 0 0 0 0 0 -2.1453 1.6766 1.1294 C 0 0 0 0 0 0 -2.7071 2.3225 2.2645 C 0 0 0 0 0 0 -1.8899 2.5310 3.4114 C 0 0 0 0 0 0 -0.5478 2.0773 3.3379 C 0 0 0 0 0 0 -0.0288 1.4325 2.2784 N 0 0 0 0 0 0 -0.8031 1.2385 1.2007 C 0 0 0 0 0 0 -0.1187 0.5104 0.0593 C 0 0 0 0 0 0 0.6255 2.3049 4.6492 S 0 0 0 0 0 0 2.1991 1.5908 4.0646 C 0 0 0 0 0 0 3.3623 1.7756 5.0358 C 0 0 0 0 0 0 4.3871 1.1150 4.9252 O 0 0 0 0 0 0 3.2335 2.6803 5.9999 N 0 0 0 0 0 0 -2.4208 3.2676 4.6154 C 0 0 0 0 0 0 -2.9352 4.3757 4.5174 O 0 0 0 0 0 0 -2.3861 2.6375 5.7848 N 0 0 0 0 0 0 -4.1682 2.7760 2.2418 C 0 0 0 0 0 0 -3.6808 0.6544 0.0043 H 0 0 0 0 0 0 -3.5189 2.3714 -0.3952 H 0 0 0 0 0 0 -2.3593 1.2261 -1.0091 H 0 0 0 0 0 0 -0.7060 -0.3534 -0.2512 H 0 0 0 0 0 0 0.8684 0.1515 0.3536 H 0 0 0 0 0 0 0.0096 1.1774 -0.7928 H 0 0 0 0 0 0 2.0590 0.5261 3.8752 H 0 0 0 0 0 0 2.4701 2.0504 3.1137 H 0 0 0 0 0 0 2.3667 3.1938 6.0626 H 0 0 0 0 0 0 3.9940 2.8178 6.6443 H 0 0 0 0 0 0 -1.9659 1.7260 5.8653 H 0 0 0 0 0 0 -2.7603 3.1188 6.5866 H 0 0 0 0 0 0 -4.2265 3.8273 1.9587 H 0 0 0 0 0 0 -4.7787 2.1997 1.5494 H 0 0 0 0 0 0 -4.6436 2.6614 3.2155 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 M END > ZINC00477244 > -72.3691 > 9.98768e-05 > 1 > ZINC00477244-360 $$$$ ZINC00485026 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.4223 1.6738 0.0218 C 0 0 0 0 0 0 -1.4371 3.0813 0.0301 C 0 0 0 0 0 0 -0.2257 3.8088 0.0237 C 0 0 0 0 0 0 0.9948 3.0999 0.0087 C 0 0 0 0 0 0 1.0255 1.6916 0.0002 C 0 0 0 0 0 0 -0.1983 0.9788 0.0069 C 0 0 0 0 0 0 2.2691 1.1020 -0.0143 O 0 0 0 0 0 0 2.3478 -0.3181 -0.0236 C 0 0 0 0 0 0 3.8173 -0.7563 -0.0393 C 0 0 0 0 0 0 4.7378 0.0525 -0.0430 O 0 0 0 0 0 0 4.0731 -2.0600 -0.0491 N 0 0 0 0 0 0 -0.2107 5.2871 0.0322 C 0 0 0 0 0 0 -1.2483 6.0175 0.0457 N 0 0 0 0 0 0 -1.1165 7.4072 0.0526 N 0 0 0 0 0 0 -2.1643 8.2485 0.0668 C 0 0 0 0 0 0 -1.8012 9.5169 0.0710 N 0 0 0 0 0 0 -0.4235 9.4449 0.0583 N 0 0 0 0 0 0 -0.0132 8.2077 0.0474 N 0 0 0 0 0 0 -3.4675 7.7863 0.0758 N 0 0 0 0 0 0 -2.3534 1.1258 0.0268 H 0 0 0 0 0 0 -2.3855 3.5998 0.0416 H 0 0 0 0 0 0 1.9340 3.6352 0.0035 H 0 0 0 0 0 0 -0.2266 -0.0998 0.0008 H 0 0 0 0 0 0 1.8676 -0.7299 0.8653 H 0 0 0 0 0 0 1.8518 -0.7191 -0.9087 H 0 0 0 0 0 0 3.3300 -2.7381 -0.0463 H 0 0 0 0 0 0 5.0423 -2.3358 -0.0594 H 0 0 0 0 0 0 0.7854 5.7401 0.0260 H 0 0 0 0 0 0 -3.6490 6.7955 0.0717 H 0 0 0 0 0 0 -4.2416 8.4296 0.0865 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00485026 > -23.8342 > 0.000174638 > 1 > ZINC00485026-361 $$$$ ZINC00485468 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.0391 -2.8195 -0.2061 C 0 0 0 0 0 0 1.2645 -2.1343 -0.2129 C 0 0 0 0 0 0 1.2884 -0.7328 -0.0957 C 0 0 0 0 0 0 0.0852 0.0119 0.0262 C 0 0 0 0 0 0 -1.1561 -0.6848 0.0150 C 0 0 0 0 0 0 -1.1608 -2.0956 -0.0925 C 0 0 0 0 0 0 -2.4521 0.0221 0.1161 N 0 3 0 0 0 0 -3.3860 -0.5789 0.6401 O 0 0 0 0 0 0 -2.5542 1.1569 -0.3404 O 0 5 0 0 0 0 0.0610 1.3874 0.1709 O 0 0 0 0 0 0 1.2409 2.1201 0.0596 C 0 0 2 0 0 0 1.9256 1.7836 0.8393 H 0 0 0 0 0 0 0.8763 3.6134 0.2788 C 0 0 2 0 0 0 0.2432 3.6668 1.1666 H 0 0 0 0 0 0 0.0952 4.1489 -0.9319 C 0 0 2 0 0 0 -0.9062 3.7120 -0.9536 H 0 0 0 0 0 0 0.8380 3.8424 -2.2335 C 0 0 1 0 0 0 1.7946 4.3679 -2.2558 H 0 0 0 0 0 0 1.0812 2.3242 -2.3277 C 0 0 2 0 0 0 0.1286 1.7907 -2.3330 H 0 0 0 0 0 0 1.8644 1.9723 -1.1856 O 0 0 0 0 0 0 1.8955 1.9299 -3.5699 C 0 0 0 0 0 0 1.8826 0.5219 -3.7383 O 0 0 0 0 0 0 0.0176 4.3445 -3.2651 O 0 0 0 0 0 0 0.0173 5.5555 -0.7960 O 0 0 0 0 0 0 2.0077 4.4405 0.5311 O 0 0 0 0 0 0 0.0180 -3.8963 -0.2971 H 0 0 0 0 0 0 2.1905 -2.6823 -0.3138 H 0 0 0 0 0 0 2.2539 -0.2512 -0.1174 H 0 0 0 0 0 0 -2.1016 -2.6272 -0.0983 H 0 0 0 0 0 0 1.4521 2.3807 -4.4592 H 0 0 0 0 0 0 2.9197 2.2975 -3.4987 H 0 0 0 0 0 0 2.3330 0.3103 -4.5414 H 0 0 0 0 0 0 -0.3465 5.1484 -2.9072 H 0 0 0 0 0 0 0.8351 5.7812 -0.3595 H 0 0 0 0 0 0 2.5006 4.0671 1.2471 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00485468 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > 56.3545 > 0.000100879 > 1 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > ZINC00485468-362 $$$$ ZINC00485469 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -4.7245 1.0812 -1.3917 C 0 0 0 0 0 0 -4.0980 0.7714 -0.1738 C 0 0 0 0 0 0 -2.7391 1.0802 0.0183 C 0 0 0 0 0 0 -1.9793 1.7027 -1.0072 C 0 0 0 0 0 0 -2.6122 1.9944 -2.2477 C 0 0 0 0 0 0 -3.9824 1.6883 -2.4202 C 0 0 0 0 0 0 -1.8713 2.5997 -3.3745 N 0 3 0 0 0 0 -2.5024 3.2953 -4.1646 O 0 0 0 0 0 0 -0.6708 2.3646 -3.4891 O 0 5 0 0 0 0 -0.6513 2.0583 -0.8464 O 0 0 0 0 0 0 0.0968 1.4560 0.1644 C 0 0 2 0 0 0 -0.3345 1.7410 1.1244 H 0 0 0 0 0 0 1.5496 1.9938 0.0750 C 0 0 2 0 0 0 1.4974 3.0783 -0.0367 H 0 0 0 0 0 0 2.3114 1.3944 -1.1315 C 0 0 1 0 0 0 3.3784 1.5760 -0.9898 H 0 0 0 0 0 0 2.0878 -0.1207 -1.2697 C 0 0 1 0 0 0 2.6452 -0.6478 -0.4934 H 0 0 0 0 0 0 0.5896 -0.4721 -1.1596 C 0 0 2 0 0 0 0.0479 -0.0470 -2.0063 H 0 0 0 0 0 0 0.1115 0.0619 0.0733 O 0 0 0 0 0 0 0.3388 -1.9878 -1.1176 C 0 0 0 0 0 0 -1.0370 -2.2591 -1.3288 O 0 0 0 0 0 0 2.5990 -0.4548 -2.5439 O 0 0 0 0 0 0 1.9825 2.0369 -2.3614 O 0 0 0 0 0 0 2.2608 1.7657 1.2772 O 0 0 0 0 0 0 -5.7682 0.8438 -1.5418 H 0 0 0 0 0 0 -4.6589 0.2920 0.6159 H 0 0 0 0 0 0 -2.3012 0.8167 0.9683 H 0 0 0 0 0 0 -4.4652 1.9107 -3.3611 H 0 0 0 0 0 0 0.9052 -2.4796 -1.9101 H 0 0 0 0 0 0 0.6737 -2.4130 -0.1708 H 0 0 0 0 0 0 -1.1644 -3.1953 -1.3174 H 0 0 0 0 0 0 2.5695 0.3724 -3.0221 H 0 0 0 0 0 0 1.0360 2.0379 -2.4813 H 0 0 0 0 0 0 1.8301 2.2256 1.9812 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00485469 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > 61.0477 > 0.000118745 > 1 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > ZINC00485469-363 $$$$ ZINC00487539 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.6862 -0.1252 -0.0171 C 0 0 0 0 0 0 -1.2105 -1.1754 0.0406 S 0 0 0 0 0 0 0.1529 -0.0641 0.0156 C 0 0 0 0 0 0 0.0074 1.2730 -0.0177 N 0 0 0 0 0 0 1.2531 1.7353 -0.0312 C 0 0 0 0 0 0 1.8512 3.0200 -0.0754 C 0 0 0 0 0 0 3.1893 3.1859 -0.0919 N 0 0 0 0 0 0 3.9476 2.0637 -0.0618 C 0 0 0 0 0 0 3.4961 0.7874 -0.0058 N 0 0 0 0 0 0 2.1375 0.6298 0.0045 C 0 0 0 0 0 0 1.4285 -0.4928 0.0242 N 0 0 0 0 0 0 4.4166 -0.3467 0.0259 C 0 0 0 0 0 0 4.7624 -0.8639 -1.3842 C 0 0 1 0 0 0 5.3810 -0.1282 -1.9025 H 0 0 0 0 0 0 5.4892 -2.2168 -1.3647 C 0 0 0 0 0 0 5.5669 -2.6237 -2.7091 O 0 0 0 0 0 0 3.5712 -1.0345 -2.1332 O 0 0 0 0 0 0 1.1036 4.1311 -0.1078 N 0 0 0 0 0 0 -2.6855 0.4785 -0.9248 H 0 0 0 0 0 0 -3.5874 -0.7377 -0.0066 H 0 0 0 0 0 0 -2.7090 0.5434 0.8437 H 0 0 0 0 0 0 5.0177 2.2190 -0.0831 H 0 0 0 0 0 0 5.3282 -0.0605 0.5537 H 0 0 0 0 0 0 3.9687 -1.1431 0.6237 H 0 0 0 0 0 0 6.4859 -2.1385 -0.9287 H 0 0 0 0 0 0 4.9286 -2.9596 -0.7950 H 0 0 0 0 0 0 4.7690 -2.2715 -3.0977 H 0 0 0 0 0 0 2.8691 -1.1848 -1.5107 H 0 0 0 0 0 0 1.5281 5.0392 -0.2170 H 0 0 0 0 0 0 0.0970 4.0681 -0.1666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00487539 > 13_S_17_15_12_14 > -20.898 > 8.69079e-05 > 1 > 13_S_17_15_12_14 > 13_S_17_15_12_14 > ZINC00487539-364 $$$$ ZINC00487636 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.6906 7.4991 -1.9550 C 0 0 0 0 0 0 2.3418 6.1214 -2.0883 C 0 0 0 0 0 0 3.2752 5.9745 -1.0724 O 0 0 0 0 0 0 2.9432 4.7966 -0.3579 C 0 0 1 0 0 0 3.8099 4.1647 -0.1609 H 0 0 0 0 0 0 2.1429 5.0842 0.9189 C 0 0 1 0 0 0 1.5383 5.9817 0.7786 H 0 0 0 0 0 0 1.2752 3.9632 1.0330 O 0 0 0 0 0 0 0.9416 3.4963 -0.2385 C 0 0 1 0 0 0 -0.0865 3.7493 -0.5007 H 0 0 0 0 0 0 1.9386 4.0980 -1.2382 C 0 0 1 0 0 0 2.3754 3.3663 -1.9191 H 0 0 0 0 0 0 1.3540 5.1603 -1.9623 O 0 0 0 0 0 0 1.0336 1.9899 -0.1914 N 0 0 0 0 0 0 -0.1436 1.2084 0.0505 C 0 0 0 0 0 0 -1.2486 1.7439 0.1163 O 0 0 0 0 0 0 0.0336 -0.1778 0.1999 N 0 0 0 0 0 0 1.2480 -0.6248 0.1747 C 0 0 0 0 0 0 2.4825 0.1581 -0.0041 C 0 0 0 0 0 0 2.3434 1.4316 -0.1671 N 0 0 0 0 0 0 1.4861 -1.9733 0.3282 N 0 0 0 0 0 0 3.0184 5.2007 2.1752 C 0 0 0 0 0 0 2.3133 5.8589 3.2117 O 0 0 0 0 0 0 3.0524 5.9335 -3.4341 C 0 0 0 0 0 0 2.4478 8.2793 -2.0338 H 0 0 0 0 0 0 0.9502 7.6391 -2.7426 H 0 0 0 0 0 0 1.1947 7.5864 -0.9885 H 0 0 0 0 0 0 3.4574 -0.3292 0.0077 H 0 0 0 0 0 0 0.7266 -2.6221 0.4697 H 0 0 0 0 0 0 2.3958 -2.4057 0.3330 H 0 0 0 0 0 0 3.3521 4.2152 2.5025 H 0 0 0 0 0 0 3.9097 5.7886 1.9516 H 0 0 0 0 0 0 2.7918 5.7600 4.0200 H 0 0 0 0 0 0 3.5168 4.9490 -3.4851 H 0 0 0 0 0 0 2.3346 6.0274 -4.2492 H 0 0 0 0 0 0 3.8264 6.6917 -3.5536 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00487636 > 4_S_3_11_6_5 > 6_S_8_4_22_7 > 9_S_8_14_11_10 > 11_S_13_9_4_12 > 25.201 > 7.43781e-05 > 1 > 4_S_3_11_6_5 > 6_S_8_4_22_7 > 9_S_8_14_11_10 > 11_S_13_9_4_12 > 4_S_3_11_6_5 > 6_S_8_4_22_7 > 9_S_8_14_11_10 > 11_S_13_9_4_12 > ZINC00487636-365 $$$$ ZINC00488434 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -5.8598 3.6110 -3.0970 C 0 0 0 0 0 0 -4.4072 3.9869 -2.8908 C 0 0 0 0 0 0 -3.7303 4.7556 -3.8580 C 0 0 0 0 0 0 -2.3786 5.0991 -3.6664 C 0 0 0 0 0 0 -1.6833 4.6861 -2.5133 C 0 0 0 0 0 0 -2.3688 3.9079 -1.5459 C 0 0 0 0 0 0 -3.7210 3.5621 -1.7359 C 0 0 0 0 0 0 -0.3639 5.0754 -2.4207 O 0 0 0 0 0 0 0.3254 4.8356 -1.2382 C 0 0 2 0 0 0 -0.2805 5.1830 -0.3979 H 0 0 0 0 0 0 1.6732 5.6027 -1.2877 C 0 0 2 0 0 0 2.2563 5.2273 -2.1319 H 0 0 0 0 0 0 2.3870 5.3029 0.0390 C 0 0 1 0 0 0 1.7816 5.6536 0.8777 H 0 0 0 0 0 0 2.6231 3.7960 0.1729 C 0 0 2 0 0 0 3.2740 3.4440 -0.6307 H 0 0 0 0 0 0 1.2530 3.0800 0.0963 C 0 0 1 0 0 0 0.6356 3.3594 0.9529 H 0 0 0 0 0 0 0.6054 3.4684 -1.1124 O 0 0 0 0 0 0 1.3700 1.5527 0.0082 C 0 0 0 0 0 0 0.0689 1.0085 0.0549 O 0 0 0 0 0 0 3.2667 3.6053 1.4243 O 0 0 0 0 0 0 3.6480 5.9342 0.1179 O 0 0 0 0 0 0 1.4975 7.0477 -1.4015 N 0 0 0 0 0 0 1.3703 7.7170 -2.5512 C 0 0 0 0 0 0 1.3289 7.1729 -3.6501 O 0 0 0 0 0 0 1.2942 9.2331 -2.4496 C 0 0 0 0 0 0 -5.9304 2.6676 -3.6388 H 0 0 0 0 0 0 -6.3734 3.4988 -2.1418 H 0 0 0 0 0 0 -6.3821 4.3769 -3.6711 H 0 0 0 0 0 0 -4.2404 5.0841 -4.7519 H 0 0 0 0 0 0 -1.8620 5.6883 -4.4109 H 0 0 0 0 0 0 -1.8787 3.5546 -0.6523 H 0 0 0 0 0 0 -4.2276 2.9652 -0.9913 H 0 0 0 0 0 0 1.9423 1.1562 0.8473 H 0 0 0 0 0 0 1.8729 1.2456 -0.9102 H 0 0 0 0 0 0 -0.4111 1.3755 -0.6773 H 0 0 0 0 0 0 3.4877 2.6901 1.5236 H 0 0 0 0 0 0 4.1013 5.4766 0.8182 H 0 0 0 0 0 0 1.6473 7.5802 -0.5600 H 0 0 0 0 0 0 0.4316 9.5342 -1.8556 H 0 0 0 0 0 0 2.1987 9.6313 -1.9901 H 0 0 0 0 0 0 1.1945 9.6737 -3.4420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC00488434 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_S_23_15_11_14 > 15_R_22_17_13_16 > 17_S_19_15_20_18 > 4.23336 > 6.49659e-05 > 1 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_S_23_15_11_14 > 15_R_22_17_13_16 > 17_S_19_15_20_18 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_S_23_15_11_14 > 15_R_22_17_13_16 > 17_S_19_15_20_18 > ZINC00488434-366 $$$$ ZINC00488531 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 1.2921 9.2364 -2.4279 C 0 0 0 0 0 0 1.3498 7.7198 -2.5338 C 0 0 0 0 0 0 1.2761 7.1784 -3.6323 O 0 0 0 0 0 0 1.4964 7.0473 -1.3882 N 0 0 0 0 0 0 1.6685 5.6015 -1.2775 C 0 0 1 0 0 0 2.2529 5.2281 -2.1216 H 0 0 0 0 0 0 2.3800 5.3010 0.0501 C 0 0 1 0 0 0 1.7730 5.6511 0.8879 H 0 0 0 0 0 0 2.6166 3.7946 0.1840 C 0 0 2 0 0 0 3.2684 3.4424 -0.6187 H 0 0 0 0 0 0 1.2465 3.0787 0.1067 C 0 0 1 0 0 0 0.6289 3.3582 0.9631 H 0 0 0 0 0 0 0.5989 3.4668 -1.1024 O 0 0 0 0 0 0 0.3203 4.8342 -1.2312 C 0 0 2 0 0 0 -0.2887 5.1831 -0.3937 H 0 0 0 0 0 0 -0.3626 5.0712 -2.4179 O 0 0 0 0 0 0 -1.6803 4.6807 -2.5199 C 0 0 0 0 0 0 -2.3755 3.9112 -1.5529 C 0 0 0 0 0 0 -3.7262 3.5645 -1.7546 C 0 0 0 0 0 0 -4.4027 3.9774 -2.9226 C 0 0 0 0 0 0 -3.7130 4.7397 -3.8882 C 0 0 0 0 0 0 -2.3629 5.0846 -3.6838 C 0 0 0 0 0 0 -5.8227 3.6161 -3.1415 C 0 0 0 0 0 0 -6.4985 2.9643 -2.3463 O 0 0 0 0 0 0 1.3653 1.5513 0.0199 C 0 0 0 0 0 0 0.0663 1.0036 0.0758 O 0 0 0 0 0 0 3.2590 3.6054 1.4363 O 0 0 0 0 0 0 3.6399 5.9341 0.1308 O 0 0 0 0 0 0 2.2117 9.6242 -1.9898 H 0 0 0 0 0 0 1.1732 9.6801 -3.4168 H 0 0 0 0 0 0 0.4476 9.5457 -1.8125 H 0 0 0 0 0 0 1.6742 7.5776 -0.5506 H 0 0 0 0 0 0 -1.8948 3.5660 -0.6506 H 0 0 0 0 0 0 -4.2434 2.9755 -1.0094 H 0 0 0 0 0 0 -4.2100 5.0650 -4.7911 H 0 0 0 0 0 0 -1.8363 5.6687 -4.4259 H 0 0 0 0 0 0 -6.2392 3.9786 -4.0816 H 0 0 0 0 0 0 1.9432 1.1571 0.8563 H 0 0 0 0 0 0 1.8639 1.2436 -0.9007 H 0 0 0 0 0 0 -0.4200 1.3642 -0.6551 H 0 0 0 0 0 0 3.4744 2.6893 1.5401 H 0 0 0 0 0 0 4.0930 5.4767 0.8315 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC00488531 > 5_S_4_14_7_6 > 7_S_28_9_5_8 > 9_R_27_11_7_10 > 11_S_13_9_25_12 > 14_R_16_13_5_15 > 11.193 > 6.87219e-05 > 1 > 5_S_4_14_7_6 > 7_S_28_9_5_8 > 9_R_27_11_7_10 > 11_S_13_9_25_12 > 14_R_16_13_5_15 > 5_S_4_14_7_6 > 7_S_28_9_5_8 > 9_R_27_11_7_10 > 11_S_13_9_25_12 > 14_R_16_13_5_15 > ZINC00488531-367 $$$$ ZINC00492592 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.0457 1.0641 0.4148 C 0 0 0 0 0 0 -1.2004 1.6954 0.2581 C 0 0 0 0 0 0 -1.2309 3.0768 -0.0012 C 0 0 0 0 0 0 -0.0540 3.8617 -0.1031 C 0 0 0 0 0 0 1.2034 3.2146 0.0629 C 0 0 0 0 0 0 1.2324 1.8192 0.3148 C 0 0 0 0 0 0 2.4773 3.9572 -0.0242 N 0 3 0 0 0 0 3.4830 3.3236 -0.3350 O 0 0 0 0 0 0 2.4940 5.1520 0.2489 O 0 5 0 0 0 0 -0.4089 5.1778 -0.3695 N 0 0 0 0 0 0 -1.7023 5.2556 -0.4258 N 0 0 0 0 0 0 -2.2238 4.0149 -0.2195 N 0 0 0 0 0 0 -3.6689 3.8341 -0.2136 C 0 0 2 0 0 0 -3.8572 2.7701 -0.0617 H 0 0 0 0 0 0 -4.3477 4.3297 -1.5149 C 0 0 2 0 0 0 -4.0898 5.3776 -1.6765 H 0 0 0 0 0 0 -5.8753 4.1666 -1.3846 C 0 0 2 0 0 0 -6.3618 4.6984 -2.2051 H 0 0 0 0 0 0 -6.4082 4.7131 -0.0412 C 0 0 1 0 0 0 -7.4427 4.3989 0.1039 H 0 0 0 0 0 0 -5.5505 4.2575 1.1513 C 0 0 0 0 0 0 -4.1844 4.5486 0.8733 O 0 0 0 0 0 0 -6.4090 6.1222 -0.0379 O 0 0 0 0 0 0 -6.1989 2.7885 -1.5382 O 0 0 0 0 0 0 -3.9796 3.5575 -2.6387 O 0 0 0 0 0 0 0.0948 0.0018 0.6095 H 0 0 0 0 0 0 -2.1142 1.1238 0.3287 H 0 0 0 0 0 0 2.1837 1.3219 0.4383 H 0 0 0 0 0 0 -5.8544 4.7663 2.0672 H 0 0 0 0 0 0 -5.6771 3.1886 1.3326 H 0 0 0 0 0 0 -5.5397 6.4085 0.2137 H 0 0 0 0 0 0 -7.1367 2.7194 -1.6597 H 0 0 0 0 0 0 -4.5948 2.8292 -2.6266 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 25 33 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00492592 > 13_S_22_12_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_R_23_17_21_20 > 55.1093 > 8.6874e-05 > 1 > 13_S_22_12_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_R_23_17_21_20 > 13_S_22_12_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_R_23_17_21_20 > ZINC00492592-368 $$$$ ZINC00494248 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.7690 0.7896 1.6101 C 0 0 0 0 0 0 2.5677 1.2616 0.1593 C 0 0 1 0 0 0 3.2637 2.0786 -0.0220 H 0 0 0 0 0 0 2.9194 0.1634 -0.8587 C 0 0 0 0 0 0 2.6288 -1.0112 -0.6332 O 0 0 0 0 0 0 3.5296 0.5461 -1.9888 N 0 0 0 0 0 0 3.8797 -0.3950 -2.9553 N 0 0 0 0 0 0 1.2031 1.7535 -0.0354 N 0 0 0 0 0 0 0.0943 1.0216 -0.2970 C 0 0 0 0 0 0 -1.0434 1.7124 -0.3967 N 0 0 0 0 0 0 -0.6212 3.0129 -0.1466 C 0 0 0 0 0 0 0.7154 3.0561 0.0813 C 0 0 0 0 0 0 1.4130 4.3051 0.3922 C 0 0 0 0 0 0 2.6236 4.3671 0.5915 O 0 0 0 0 0 0 0.6031 5.3790 0.4291 N 0 0 0 0 0 0 1.0324 6.2633 0.6419 H 0 0 0 0 0 0 -0.7376 5.4053 0.2104 C 0 0 0 0 0 0 -1.3403 6.4744 0.2812 O 0 0 0 0 0 0 -1.3629 4.2229 -0.0844 N 0 0 0 0 0 0 -2.8060 4.1971 -0.3274 C 0 0 0 0 0 0 3.7747 0.3953 1.7599 H 0 0 0 0 0 0 2.6303 1.6125 2.3116 H 0 0 0 0 0 0 2.0637 0.0010 1.8757 H 0 0 0 0 0 0 3.7681 1.5149 -2.1500 H 0 0 0 0 0 0 3.9820 -1.2965 -2.4865 H 0 0 0 0 0 0 3.1129 -0.4939 -3.6186 H 0 0 0 0 0 0 0.1145 -0.0533 -0.4145 H 0 0 0 0 0 0 -3.0708 4.8794 -1.1362 H 0 0 0 0 0 0 -3.1647 3.2055 -0.6040 H 0 0 0 0 0 0 -3.3464 4.5072 0.5677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00494248 > 2_S_8_4_1_3 > -24.0024 > 7.45721e-05 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC00494248-369 $$$$ ZINC00494248 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.6919 0.4364 1.5616 C 0 0 0 0 0 0 2.4650 1.1998 0.2453 C 0 0 1 0 0 0 3.1720 2.0274 0.2226 H 0 0 0 0 0 0 2.7411 0.2971 -0.9703 C 0 0 0 0 0 0 1.9941 -0.6579 -1.1909 O 0 0 0 0 0 0 3.7646 0.6198 -1.7700 N 0 0 0 0 0 0 4.0218 -0.1274 -2.9177 N 0 0 0 0 0 0 1.0891 1.7545 0.1859 N 0 0 0 0 0 0 -0.0153 0.9693 0.2222 C 0 0 0 0 0 0 -0.6782 3.0646 0.0294 C 0 0 0 0 0 0 0.6710 3.0573 0.0544 C 0 0 0 0 0 0 1.4175 4.3487 -0.0720 C 0 0 0 0 0 0 2.6426 4.4035 -0.0816 O 0 0 0 0 0 0 0.6243 5.4294 -0.1820 N 0 0 0 0 0 0 1.0885 6.3205 -0.2657 H 0 0 0 0 0 0 -0.7302 5.4624 -0.2014 C 0 0 0 0 0 0 -1.3128 6.5335 -0.3089 O 0 0 0 0 0 0 -1.4042 4.2764 -0.0998 N 0 0 0 0 0 0 -2.8707 4.2774 -0.1252 C 0 0 0 0 0 0 3.7278 0.1024 1.6409 H 0 0 0 0 0 0 2.4916 1.0687 2.4270 H 0 0 0 0 0 0 2.0645 -0.4523 1.6401 H 0 0 0 0 0 0 4.3611 1.4121 -1.5708 H 0 0 0 0 0 0 4.8613 -0.6890 -2.7807 H 0 0 0 0 0 0 3.2427 -0.7729 -3.0574 H 0 0 0 0 0 0 -0.0153 -0.1119 0.2864 H 0 0 0 0 0 0 -3.2673 4.8902 0.6871 H 0 0 0 0 0 0 -3.2362 4.7013 -1.0629 H 0 0 0 0 0 0 -3.3032 3.2829 -0.0247 H 0 0 0 0 0 0 -1.1011 1.7659 0.1311 N 0 3 0 0 0 0 -2.0605 1.4382 0.1206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 9 30 2 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC00494248 > 2_S_8_4_1_3 > 2.86559 > 7.27026e-05 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC00494248-370 $$$$ ZINC00498902 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.1063 1.5228 0.5302 C 0 0 0 0 0 0 1.0535 2.3198 0.4721 C 0 0 0 0 0 0 0.9788 3.6795 0.1128 C 0 0 0 0 0 0 -0.2887 4.2341 -0.1905 C 0 0 0 0 0 0 -1.4486 3.4362 -0.1322 C 0 0 0 0 0 0 -1.3705 2.0722 0.2286 C 0 0 0 0 0 0 -2.5771 1.2187 0.2953 C 0 0 0 0 0 0 -3.7559 1.6148 0.0440 N 0 0 0 0 0 0 -4.8214 0.7179 0.1398 N 0 0 0 0 0 0 -6.0980 1.0564 -0.1091 C 0 0 0 0 0 0 -6.9331 0.0466 0.0448 N 0 0 0 0 0 0 -6.1020 -0.9897 0.4168 N 0 0 0 0 0 0 -4.8586 -0.6030 0.4749 N 0 0 0 0 0 0 -6.4499 2.3399 -0.4839 N 0 0 0 0 0 0 2.1624 4.3827 0.0819 O 0 0 0 0 0 0 2.1143 5.7637 -0.2795 C 0 0 0 0 0 0 3.5290 6.3461 -0.2501 C 0 0 0 0 0 0 3.7364 7.5211 -0.5261 O 0 0 0 0 0 0 4.5221 5.5310 0.0855 N 0 0 0 0 0 0 -0.0153 0.4826 0.8093 H 0 0 0 0 0 0 2.0132 1.8825 0.7062 H 0 0 0 0 0 0 -0.4021 5.2701 -0.4714 H 0 0 0 0 0 0 -2.4042 3.8825 -0.3681 H 0 0 0 0 0 0 -2.3926 0.1800 0.5859 H 0 0 0 0 0 0 -5.7412 3.0497 -0.5767 H 0 0 0 0 0 0 -7.4110 2.5772 -0.6667 H 0 0 0 0 0 0 1.7086 5.8876 -1.2848 H 0 0 0 0 0 0 1.4927 6.3260 0.4190 H 0 0 0 0 0 0 4.2896 4.5734 0.3024 H 0 0 0 0 0 0 5.4632 5.8859 0.1134 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00498902 > -28.8826 > 0.00010236 > 1 > ZINC00498902-371 $$$$ ZINC00507709 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -3.2026 3.7796 2.3590 C 0 0 0 0 0 0 -2.0920 4.1765 1.5690 O 0 0 0 0 0 0 -1.0138 3.3221 1.4703 C 0 0 0 0 0 0 -0.9331 2.0813 2.1488 C 0 0 0 0 0 0 0.1978 1.2583 2.0017 C 0 0 0 0 0 0 1.2644 1.6535 1.1666 C 0 0 0 0 0 0 1.1933 2.8960 0.5045 C 0 0 0 0 0 0 0.0583 3.7337 0.6452 C 0 0 0 0 0 0 -0.0719 4.9544 0.0153 O 0 0 0 0 0 0 0.9679 5.3920 -0.8460 C 0 0 0 0 0 0 2.4737 0.8229 0.9981 C 0 0 0 0 0 0 2.5095 -0.4510 0.7923 N 0 0 0 0 0 0 1.3476 -1.1390 0.5874 N 0 0 0 0 0 0 1.2179 -2.4651 0.4426 C 0 0 0 0 0 0 0.1188 -2.9714 0.2632 O 0 0 0 0 0 0 2.3770 -3.1230 0.5002 N 0 0 0 0 0 0 2.6004 -4.5129 0.4461 C 0 0 0 0 0 0 3.9080 -5.0365 0.3324 C 0 0 0 0 0 0 3.8799 -6.3408 0.3506 N 0 0 0 0 0 0 2.5138 -6.6584 0.4677 O 0 0 0 0 0 0 1.7320 -5.4900 0.5278 N 0 0 0 0 0 0 5.0909 -4.2977 0.2122 N 0 0 0 0 0 0 -2.9232 3.6557 3.4061 H 0 0 0 0 0 0 -3.9696 4.5526 2.3129 H 0 0 0 0 0 0 -3.6457 2.8541 1.9890 H 0 0 0 0 0 0 -1.7261 1.7388 2.7953 H 0 0 0 0 0 0 0.2442 0.3256 2.5466 H 0 0 0 0 0 0 2.0227 3.1898 -0.1199 H 0 0 0 0 0 0 1.9069 5.5183 -0.3057 H 0 0 0 0 0 0 1.1159 4.7006 -1.6766 H 0 0 0 0 0 0 0.6992 6.3602 -1.2684 H 0 0 0 0 0 0 3.4290 1.3473 1.0450 H 0 0 0 0 0 0 0.5014 -0.5883 0.5401 H 0 0 0 0 0 0 3.1888 -2.5442 0.6289 H 0 0 0 0 0 0 5.0456 -3.3658 -0.1662 H 0 0 0 0 0 0 5.9186 -4.8227 -0.0273 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00507709 > -26.0802 > 7.49501e-05 > 1 > ZINC00507709-372 $$$$ ZINC00507710 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.1268 1.3935 0.0697 C 0 0 0 0 0 0 -0.6520 1.6734 1.2230 O 0 0 0 0 0 0 -1.9507 1.2114 1.2705 C 0 0 0 0 0 0 -2.5526 0.4576 0.2333 C 0 0 0 0 0 0 -3.8835 0.0173 0.3485 C 0 0 0 0 0 0 -4.6391 0.3214 1.5011 C 0 0 0 0 0 0 -4.0412 1.0731 2.5339 C 0 0 0 0 0 0 -2.7003 1.5211 2.4286 C 0 0 0 0 0 0 -2.0626 2.2578 3.4058 O 0 0 0 0 0 0 -2.7806 2.5979 4.5820 C 0 0 0 0 0 0 -6.0340 -0.1237 1.6521 C 0 0 0 0 0 0 -6.6242 -0.8518 0.7713 N 0 0 0 0 0 0 -7.9206 -1.1889 1.0231 N 0 0 0 0 0 0 -8.7163 -1.9347 0.2429 C 0 0 0 0 0 0 -9.8686 -2.1793 0.5730 O 0 0 0 0 0 0 -8.1157 -2.3767 -0.8633 N 0 0 0 0 0 0 -8.6696 -3.1175 -1.9252 C 0 0 0 0 0 0 -7.8443 -3.7010 -2.9122 C 0 0 0 0 0 0 -8.5695 -4.2866 -3.8250 N 0 0 0 0 0 0 -9.8958 -4.0817 -3.4005 O 0 0 0 0 0 0 -9.9295 -3.3415 -2.2041 N 0 0 0 0 0 0 -6.4449 -3.6807 -2.9401 N 0 0 0 0 0 0 0.2570 0.3200 -0.0728 H 0 0 0 0 0 0 1.1174 1.8315 0.1915 H 0 0 0 0 0 0 -0.3171 1.8282 -0.8268 H 0 0 0 0 0 0 -2.0128 0.2034 -0.6654 H 0 0 0 0 0 0 -4.3182 -0.5533 -0.4594 H 0 0 0 0 0 0 -4.6293 1.2994 3.4096 H 0 0 0 0 0 0 -2.1345 3.1784 5.2405 H 0 0 0 0 0 0 -3.6533 3.2111 4.3536 H 0 0 0 0 0 0 -3.0939 1.7082 5.1296 H 0 0 0 0 0 0 -6.5685 0.1863 2.5522 H 0 0 0 0 0 0 -8.3269 -0.8355 1.8774 H 0 0 0 0 0 0 -7.1505 -2.1125 -0.9591 H 0 0 0 0 0 0 -5.9575 -3.6130 -2.0616 H 0 0 0 0 0 0 -6.0179 -4.2941 -3.6181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00507710 > -30.7684 > 0.000119377 > 1 > ZINC00507710-373 $$$$ ZINC00517421 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 4.4038 -0.5085 7.5397 C 0 0 0 0 0 0 5.3210 -0.9557 6.6724 N 0 0 0 0 0 0 5.1687 -0.7046 5.3556 C 0 0 0 0 0 0 4.0386 0.0281 4.9236 C 0 0 0 0 0 0 3.1554 0.4349 5.9576 C 0 0 0 0 0 0 3.2919 0.1920 7.2897 N 0 0 0 0 0 0 2.1526 1.1179 5.3123 N 0 0 0 0 0 0 1.3644 1.5332 5.7807 H 0 0 0 0 0 0 2.4649 1.0871 3.9779 C 0 0 0 0 0 0 3.5750 0.4584 3.6864 N 0 0 0 0 0 0 1.4404 1.8615 2.7788 S 0 0 0 0 0 0 2.1182 1.1085 1.2681 C 0 0 0 0 0 0 1.3244 1.5141 0.0178 C 0 0 1 0 0 0 1.2326 2.6007 -0.0295 H 0 0 0 0 0 0 1.9405 0.9958 -1.2900 C 0 0 0 0 0 0 1.0308 1.2611 -2.3481 O 0 0 0 0 0 0 0.0337 0.9513 0.0501 O 0 0 0 0 0 0 6.1015 -1.1643 4.5181 N 0 0 0 0 0 0 4.5871 -0.7452 8.5793 H 0 0 0 0 0 0 2.1208 0.0232 1.3769 H 0 0 0 0 0 0 3.1565 1.4250 1.1652 H 0 0 0 0 0 0 2.8968 1.4839 -1.4853 H 0 0 0 0 0 0 2.1264 -0.0785 -1.2333 H 0 0 0 0 0 0 1.4064 0.9500 -3.1596 H 0 0 0 0 0 0 -0.2589 1.0167 -0.8545 H 0 0 0 0 0 0 5.9992 -0.9832 3.5312 H 0 0 0 0 0 0 6.8831 -1.6815 4.8867 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 23 1 0 0 0 16 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 M END > ZINC00517421 > 13_R_17_12_15_14 > -43.4607 > 5.13483e-05 > 1 > 13_R_17_12_15_14 > 13_R_17_12_15_14 > ZINC00517421-374 $$$$ ZINC00517738 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 4.6955 0.4089 -0.7849 C 0 0 0 0 0 0 3.6539 1.3427 -0.1839 C 0 0 0 0 0 0 3.9872 2.1185 0.7075 O 0 0 0 0 0 0 2.4099 1.2287 -0.6800 N 0 0 0 0 0 0 1.2365 1.9543 -0.3365 C 0 0 0 0 0 0 -0.0043 1.3887 -0.6959 C 0 0 0 0 0 0 -1.2086 2.0575 -0.4061 C 0 0 0 0 0 0 -1.1921 3.3136 0.2412 C 0 0 0 0 0 0 0.0481 3.8869 0.5859 C 0 0 0 0 0 0 1.2531 3.2177 0.3000 C 0 0 0 0 0 0 -2.3163 3.9955 0.5404 N 0 0 0 0 0 0 -3.6524 3.5476 0.1988 C 0 0 1 0 0 0 -3.7791 2.5150 0.5313 H 0 0 0 0 0 0 -4.6918 4.4606 0.8462 C 0 0 1 0 0 0 -4.3251 5.4898 0.8684 H 0 0 0 0 0 0 -5.8410 4.3159 -0.1244 C 0 0 2 0 0 0 -6.3465 3.3573 0.0090 H 0 0 0 0 0 0 -5.0862 4.3509 -1.4562 C 0 0 1 0 0 0 -4.7976 5.3776 -1.6901 H 0 0 0 0 0 0 -3.9097 3.5878 -1.1707 O 0 0 0 0 0 0 -5.8622 3.7129 -2.6191 C 0 0 0 0 0 0 -5.2713 4.0544 -3.8602 O 0 0 0 0 0 0 -6.7351 5.3890 0.0785 O 0 0 0 0 0 0 -5.0832 4.0126 2.1224 O 0 0 0 0 0 0 4.4329 -0.6316 -0.5946 H 0 0 0 0 0 0 4.7756 0.5640 -1.8607 H 0 0 0 0 0 0 5.6739 0.5980 -0.3418 H 0 0 0 0 0 0 2.2837 0.4968 -1.3598 H 0 0 0 0 0 0 -0.0487 0.4333 -1.1970 H 0 0 0 0 0 0 -2.1371 1.5963 -0.7068 H 0 0 0 0 0 0 0.0935 4.8477 1.0767 H 0 0 0 0 0 0 2.1801 3.6997 0.5718 H 0 0 0 0 0 0 -2.2075 4.9906 0.6706 H 0 0 0 0 0 0 -5.9129 2.6297 -2.5049 H 0 0 0 0 0 0 -6.8870 4.0877 -2.6208 H 0 0 0 0 0 0 -5.7567 3.6383 -4.5556 H 0 0 0 0 0 0 -6.9214 5.3943 1.0086 H 0 0 0 0 0 0 -4.2897 3.8863 2.6240 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC00517738 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 10.0987 > 4.24419e-05 > 1 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC00517738-375 $$$$ ZINC00518041 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.8208 1.0963 -0.4109 C 0 0 0 0 0 0 2.1508 1.8148 0.6034 N 0 0 0 0 0 0 2.5058 2.7061 0.9039 H 0 0 0 0 0 0 1.0327 1.3860 1.2223 C 0 0 0 0 0 0 0.4766 2.0395 2.1011 O 0 0 0 0 0 0 0.5688 0.0665 0.7271 C 0 0 0 0 0 0 1.3016 -0.5387 -0.2564 C 0 0 0 0 0 0 2.4473 -0.0679 -0.8741 N 0 0 0 0 0 0 0.6570 -1.7412 -0.5514 N 0 0 0 0 0 0 -0.4141 -1.7648 0.2890 C 0 0 0 0 0 0 -0.5248 -0.7039 1.0841 N 0 0 0 0 0 0 -1.3239 -2.8139 0.3365 N 0 0 0 0 0 0 -1.1903 -4.0028 1.1682 C 0 0 0 0 0 0 -2.4469 -4.8451 0.9674 C 0 0 0 0 0 0 -3.5025 -3.7891 0.6974 C 0 0 0 0 0 0 -2.7230 -2.7154 -0.0605 C 0 0 0 0 0 0 1.1075 -2.7029 -1.6247 C 0 0 2 0 0 0 2.1814 -2.5376 -1.7067 H 0 0 0 0 0 0 0.3876 -2.4777 -2.9691 C 0 0 1 0 0 0 1.0493 -1.9225 -3.6364 H 0 0 0 0 0 0 0.1427 -3.9008 -3.4470 C 0 0 2 0 0 0 -0.7649 -3.9902 -4.0459 H 0 0 0 0 0 0 0.0169 -4.6802 -2.1267 C 0 0 2 0 0 0 -0.9991 -4.5385 -1.7575 H 0 0 0 0 0 0 0.9213 -4.0350 -1.2362 O 0 0 0 0 0 0 0.3462 -6.1784 -2.1900 C 0 0 0 0 0 0 -0.0303 -6.7768 -0.9697 O 0 0 0 0 0 0 1.2371 -4.3261 -4.2420 O 0 0 0 0 0 0 -0.8333 -1.7654 -2.8752 O 0 0 0 0 0 0 3.7056 1.6124 -0.7872 H 0 0 0 0 0 0 -0.2853 -4.5603 0.9294 H 0 0 0 0 0 0 -1.1106 -3.6824 2.2083 H 0 0 0 0 0 0 -2.6775 -5.4757 1.8263 H 0 0 0 0 0 0 -2.3314 -5.4897 0.0952 H 0 0 0 0 0 0 -3.8659 -3.3804 1.6413 H 0 0 0 0 0 0 -4.3590 -4.1676 0.1390 H 0 0 0 0 0 0 -3.1166 -1.7182 0.1429 H 0 0 0 0 0 0 -2.7874 -2.8792 -1.1367 H 0 0 0 0 0 0 -0.2043 -6.6610 -2.9978 H 0 0 0 0 0 0 1.4106 -6.3368 -2.3688 H 0 0 0 0 0 0 0.3496 -6.2456 -0.2823 H 0 0 0 0 0 0 1.0972 -5.2233 -4.5015 H 0 0 0 0 0 0 -1.1320 -1.5730 -3.7510 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 29 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 28 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 29 43 1 0 0 0 M END > ZINC00518041 > 17_S_25_9_19_18 > 19_R_29_17_21_20 > 21_S_28_19_23_22 > 23_R_25_21_26_24 > 67.4794 > 0.000100924 > 1 > 17_S_25_9_19_18 > 19_R_29_17_21_20 > 21_S_28_19_23_22 > 23_R_25_21_26_24 > 17_S_25_9_19_18 > 19_R_29_17_21_20 > 21_S_28_19_23_22 > 23_R_25_21_26_24 > ZINC00518041-376 $$$$ ZINC00518041 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.7010 1.1879 -0.4102 C 0 0 0 0 0 0 2.0188 1.9178 0.4754 N 0 0 0 0 0 0 -0.5693 1.5800 2.1756 H 0 0 0 0 0 0 0.8996 1.4085 1.0231 C 0 0 0 0 0 0 0.1700 2.1175 1.9247 O 0 0 0 0 0 0 0.4816 0.1232 0.6512 C 0 0 0 0 0 0 1.2974 -0.5425 -0.2933 C 0 0 0 0 0 0 2.4335 -0.0404 -0.8628 N 0 0 0 0 0 0 0.6971 -1.7688 -0.5039 N 0 0 0 0 0 0 -0.4055 -1.7398 0.2938 C 0 0 0 0 0 0 -0.6010 -0.6397 1.0258 N 0 0 0 0 0 0 -1.3091 -2.7904 0.3527 N 0 0 0 0 0 0 -1.1481 -4.0084 1.1422 C 0 0 0 0 0 0 -2.4327 -4.8216 1.0044 C 0 0 0 0 0 0 -3.4816 -3.7443 0.8081 C 0 0 0 0 0 0 -2.7238 -2.6821 0.0142 C 0 0 0 0 0 0 1.2135 -2.7455 -1.5250 C 0 0 2 0 0 0 2.2958 -2.6065 -1.5181 H 0 0 0 0 0 0 0.5998 -2.4809 -2.9128 C 0 0 1 0 0 0 1.3499 -1.9999 -3.5437 H 0 0 0 0 0 0 0.2523 -3.8826 -3.3975 C 0 0 2 0 0 0 -0.6495 -3.8935 -4.0113 H 0 0 0 0 0 0 0.0362 -4.6625 -2.0878 C 0 0 2 0 0 0 -0.9838 -4.4660 -1.7570 H 0 0 0 0 0 0 0.9441 -4.0667 -1.1650 O 0 0 0 0 0 0 0.2836 -6.1805 -2.1611 C 0 0 0 0 0 0 -0.3773 -6.8525 -1.1055 O 0 0 0 0 0 0 1.3183 -4.3923 -4.1835 O 0 0 0 0 0 0 -0.5507 -1.6491 -2.8887 O 0 0 0 0 0 0 3.5884 1.6540 -0.8138 H 0 0 0 0 0 0 -0.2771 -4.5877 0.8379 H 0 0 0 0 0 0 -0.9942 -3.7198 2.1828 H 0 0 0 0 0 0 -2.6249 -5.4619 1.8654 H 0 0 0 0 0 0 -2.3788 -5.4542 0.1178 H 0 0 0 0 0 0 -3.7808 -3.3383 1.7754 H 0 0 0 0 0 0 -4.3760 -4.1012 0.2971 H 0 0 0 0 0 0 -3.1037 -1.6812 0.2252 H 0 0 0 0 0 0 -2.8307 -2.8527 -1.0577 H 0 0 0 0 0 0 -0.1063 -6.5814 -3.0970 H 0 0 0 0 0 0 1.3535 -6.3926 -2.1367 H 0 0 0 0 0 0 0.0079 -7.7091 -0.9984 H 0 0 0 0 0 0 1.0596 -5.2227 -4.5519 H 0 0 0 0 0 0 -0.7707 -1.4279 -3.7807 H 0 0 0 0 0 0 1 30 1 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 2 4 2 0 0 0 3 5 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 29 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 28 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 29 43 1 0 0 0 M END > ZINC00518041 > 17_S_25_9_19_18 > 19_R_29_17_21_20 > 21_S_28_19_23_22 > 23_R_25_21_26_24 > -4.68375 > 0.000117726 > 1 > 17_S_25_9_19_18 > 19_R_29_17_21_20 > 21_S_28_19_23_22 > 23_R_25_21_26_24 > 17_S_25_9_19_18 > 19_R_29_17_21_20 > 21_S_28_19_23_22 > 23_R_25_21_26_24 > ZINC00518041-377 $$$$ ZINC00518041 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.3758 1.1799 -1.8479 C 0 0 0 0 0 0 0.4216 1.9864 -1.4652 N 0 0 0 0 0 0 2.2202 -0.7945 -1.7113 H 0 0 0 0 0 0 -0.6591 1.4839 -0.7096 C 0 0 0 0 0 0 -1.5824 2.1898 -0.3080 O 0 0 0 0 0 0 -0.6430 0.0145 -0.3957 C 0 0 0 0 0 0 0.3655 -0.7557 -0.8751 C 0 0 0 0 0 0 1.3956 -0.1868 -1.5951 N 0 0 0 0 0 0 0.1692 -2.0825 -0.4742 N 0 0 0 0 0 0 -0.9440 -1.9820 0.3214 C 0 0 0 0 0 0 -1.4778 -0.7599 0.3869 N 0 0 0 0 0 0 -1.4947 -3.0308 1.0728 N 0 0 0 0 0 0 -1.4439 -4.4808 0.8744 C 0 0 0 0 0 0 -2.4509 -5.1357 1.8182 C 0 0 0 0 0 0 -2.5588 -4.1296 2.9431 C 0 0 0 0 0 0 -2.3994 -2.8094 2.1990 C 0 0 0 0 0 0 1.0128 -3.3253 -0.7587 C 0 0 2 0 0 0 1.3118 -3.6783 0.2282 H 0 0 0 0 0 0 2.1719 -3.2136 -1.7596 C 0 0 1 0 0 0 2.7002 -4.1679 -1.6931 H 0 0 0 0 0 0 1.4579 -3.1345 -3.1009 C 0 0 2 0 0 0 1.2185 -2.1055 -3.3692 H 0 0 0 0 0 0 0.1385 -3.9040 -2.8324 C 0 0 2 0 0 0 -0.7026 -3.2296 -3.0055 H 0 0 0 0 0 0 0.2054 -4.2337 -1.4411 O 0 0 0 0 0 0 -0.0575 -5.2171 -3.6142 C 0 0 0 0 0 0 -1.4145 -5.6144 -3.5546 O 0 0 0 0 0 0 2.3174 -3.6758 -4.0884 O 0 0 0 0 0 0 3.1333 -2.1969 -1.5627 O 0 0 0 0 0 0 2.2422 1.5484 -2.4003 H 0 0 0 0 0 0 -1.6894 -4.7430 -0.1551 H 0 0 0 0 0 0 -0.4404 -4.8457 1.0918 H 0 0 0 0 0 0 -2.1399 -6.1259 2.1523 H 0 0 0 0 0 0 -3.4150 -5.2348 1.3170 H 0 0 0 0 0 0 -1.7363 -4.2631 3.6471 H 0 0 0 0 0 0 -3.4969 -4.1968 3.4950 H 0 0 0 0 0 0 -2.0227 -2.0247 2.8570 H 0 0 0 0 0 0 -3.3603 -2.4707 1.8077 H 0 0 0 0 0 0 0.1930 -5.0820 -4.6665 H 0 0 0 0 0 0 0.5937 -6.0000 -3.2231 H 0 0 0 0 0 0 -1.4892 -6.5028 -3.8690 H 0 0 0 0 0 0 1.9444 -3.4987 -4.9400 H 0 0 0 0 0 0 3.8607 -2.4178 -2.1347 H 0 0 0 0 0 0 1 30 1 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 2 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 29 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 28 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 29 43 1 0 0 0 M END > ZINC00518041 > 17_S_25_9_19_18 > 19_R_29_17_21_20 > 21_S_28_19_23_22 > 23_R_25_21_26_24 > 76.593 > 8.81752e-05 > 1 > 17_S_25_9_19_18 > 19_R_29_17_21_20 > 21_S_28_19_23_22 > 23_R_25_21_26_24 > 17_S_25_9_19_18 > 19_R_29_17_21_20 > 21_S_28_19_23_22 > 23_R_25_21_26_24 > ZINC00518041-378 $$$$ ZINC00518172 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.2891 -0.0911 0.5797 C 0 0 0 0 0 0 -2.3346 1.3040 0.7904 C 0 0 0 0 0 0 -1.2087 2.0988 0.4969 C 0 0 0 0 0 0 -0.0522 1.4743 -0.0061 C 0 0 0 0 0 0 0.0191 0.0795 -0.2202 C 0 0 0 0 0 0 -1.1191 -0.7015 0.0777 C 0 0 0 0 0 0 1.2682 -0.2660 -0.7046 N 0 0 0 0 0 0 1.9737 0.8207 -0.7987 N 0 0 0 0 0 0 1.2079 1.8807 -0.4065 N 0 0 0 0 0 0 1.7772 3.2212 -0.3921 C 0 0 2 0 0 0 0.9564 3.9158 -0.2065 H 0 0 0 0 0 0 2.5280 3.5861 -1.6976 C 0 0 2 0 0 0 3.3286 2.8649 -1.8719 H 0 0 0 0 0 0 3.1046 4.9947 -1.5232 C 0 0 1 0 0 0 2.2913 5.7106 -1.3812 H 0 0 0 0 0 0 4.0335 5.0115 -0.3030 C 0 0 2 0 0 0 4.8614 4.3140 -0.4455 H 0 0 0 0 0 0 3.2112 4.5865 0.9388 C 0 0 1 0 0 0 2.4010 5.2996 1.1061 H 0 0 0 0 0 0 2.6820 3.2856 0.6746 O 0 0 0 0 0 0 4.0608 4.4672 2.2156 C 0 0 0 0 0 0 3.2155 4.4364 3.3516 O 0 0 0 0 0 0 4.5549 6.3223 -0.1847 O 0 0 0 0 0 0 3.8251 5.3546 -2.6925 O 0 0 0 0 0 0 1.6874 3.6456 -2.8295 O 0 0 0 0 0 0 -3.1537 -0.6978 0.8056 H 0 0 0 0 0 0 -3.2333 1.7628 1.1773 H 0 0 0 0 0 0 -1.2360 3.1662 0.6566 H 0 0 0 0 0 0 -1.0863 -1.7692 -0.0792 H 0 0 0 0 0 0 4.6917 3.5779 2.1818 H 0 0 0 0 0 0 4.7212 5.3300 2.3135 H 0 0 0 0 0 0 3.7344 4.2316 4.1146 H 0 0 0 0 0 0 5.2137 6.4249 -0.8566 H 0 0 0 0 0 0 3.9033 6.2983 -2.6916 H 0 0 0 0 0 0 2.2124 4.0582 -3.5056 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 M END > ZINC00518172 > 10_S_20_9_12_11 > 12_S_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 44.3571 > 9.38352e-05 > 1 > 10_S_20_9_12_11 > 12_S_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 10_S_20_9_12_11 > 12_S_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC00518172-379 $$$$ ZINC00519019 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.3163 1.4017 0.7880 C 0 0 0 0 0 0 1.0713 2.0475 0.6248 C 0 0 0 0 0 0 -0.0535 1.3307 0.1613 C 0 0 0 0 0 0 0.0654 -0.0451 -0.1482 C 0 0 0 0 0 0 1.3223 -0.6674 0.0157 C 0 0 0 0 0 0 2.4498 0.0323 0.4834 C 0 0 0 0 0 0 1.0433 -1.9615 -0.3854 N 0 0 0 0 0 0 -0.2689 -2.1052 -0.7359 N 0 0 0 0 0 0 -0.8660 -0.9581 -0.6152 N 0 0 0 0 0 0 1.9315 -3.1155 -0.4101 C 0 0 2 0 0 0 2.9459 -2.7424 -0.2614 H 0 0 0 0 0 0 1.8311 -3.9430 -1.7164 C 0 0 2 0 0 0 0.8040 -4.2866 -1.8529 H 0 0 0 0 0 0 2.7814 -5.1373 -1.5835 C 0 0 1 0 0 0 3.8090 -4.7805 -1.4790 H 0 0 0 0 0 0 2.3870 -5.9605 -0.3510 C 0 0 2 0 0 0 1.3683 -6.3393 -0.4561 H 0 0 0 0 0 0 2.4675 -5.0406 0.8927 C 0 0 1 0 0 0 3.4921 -4.6852 1.0223 H 0 0 0 0 0 0 1.5843 -3.9401 0.6666 O 0 0 0 0 0 0 1.9959 -5.7270 2.1859 C 0 0 0 0 0 0 2.4283 -4.9794 3.3084 O 0 0 0 0 0 0 3.2775 -7.0582 -0.2710 O 0 0 0 0 0 0 2.6966 -5.9359 -2.7542 O 0 0 0 0 0 0 2.2513 -3.2343 -2.8619 O 0 0 0 0 0 0 -1.2317 1.9514 0.0114 N 0 0 0 0 0 0 3.1676 1.9598 1.1496 H 0 0 0 0 0 0 0.9855 3.0961 0.8682 H 0 0 0 0 0 0 3.3994 -0.4666 0.6076 H 0 0 0 0 0 0 0.9109 -5.8394 2.1937 H 0 0 0 0 0 0 2.4263 -6.7264 2.2637 H 0 0 0 0 0 0 2.0189 -5.3281 4.0857 H 0 0 0 0 0 0 3.0134 -7.6841 -0.9301 H 0 0 0 0 0 0 3.4755 -6.4739 -2.7804 H 0 0 0 0 0 0 2.3306 -3.8920 -3.5434 H 0 0 0 0 0 0 -1.9342 1.4013 -0.4671 H 0 0 0 0 0 0 -1.2422 2.9363 -0.2000 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 26 37 1 0 0 0 M END > ZINC00519019 > 10_S_20_7_12_11 > 12_S_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 42.9107 > 9.09288e-05 > 1 > 10_S_20_7_12_11 > 12_S_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 10_S_20_7_12_11 > 12_S_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC00519019-380 $$$$ ZINC00519404 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.3601 -0.6820 -0.2293 C 0 0 0 0 0 0 -0.0547 0.0702 -0.0280 C 0 0 0 0 0 0 -0.0286 1.4034 0.1613 C 0 0 0 0 0 0 1.2313 2.1562 0.3585 C 0 0 0 0 0 0 1.2426 3.3719 0.5352 O 0 0 0 0 0 0 2.3831 1.4192 0.3358 O 0 0 0 0 0 0 2.4010 0.0543 0.1435 C 0 0 0 0 0 0 1.2099 -0.6811 -0.0427 C 0 0 0 0 0 0 1.2802 -2.0776 -0.2373 C 0 0 0 0 0 0 2.5253 -2.7349 -0.2422 C 0 0 0 0 0 0 3.7241 -2.0046 -0.0522 C 0 0 0 0 0 0 3.6430 -0.6107 0.1342 C 0 0 0 0 0 0 4.9890 -2.5556 -0.0498 O 0 0 0 0 0 0 5.1228 -3.9440 -0.0282 C 0 0 2 0 0 0 4.5364 -4.3182 0.8137 H 0 0 0 0 0 0 6.6125 -4.2985 0.1729 C 0 0 2 0 0 0 6.9798 -3.7489 1.0408 H 0 0 0 0 0 0 7.4602 -3.9476 -1.0809 C 0 0 1 0 0 0 8.4425 -4.4147 -0.9897 H 0 0 0 0 0 0 6.7924 -4.4212 -2.3880 C 0 0 2 0 0 0 7.2685 -3.9354 -3.2413 H 0 0 0 0 0 0 5.2785 -4.1002 -2.4051 C 0 0 2 0 0 0 5.1609 -3.0168 -2.4709 H 0 0 0 0 0 0 4.6938 -4.5838 -1.1943 O 0 0 0 0 0 0 4.5337 -4.7331 -3.5937 C 0 0 0 0 0 0 3.2720 -4.1124 -3.7739 O 0 0 0 0 0 0 7.0113 -5.8125 -2.5478 O 0 0 0 0 0 0 7.7273 -2.5611 -1.1576 O 0 0 0 0 0 0 6.7299 -5.6737 0.4800 O 0 0 0 0 0 0 -1.3674 -1.1820 -1.1984 H 0 0 0 0 0 0 -1.4946 -1.4314 0.5513 H 0 0 0 0 0 0 -2.2171 -0.0084 -0.1959 H 0 0 0 0 0 0 -0.9437 1.9759 0.1750 H 0 0 0 0 0 0 0.3861 -2.6612 -0.3946 H 0 0 0 0 0 0 2.5322 -3.8001 -0.4172 H 0 0 0 0 0 0 4.5503 -0.0408 0.2702 H 0 0 0 0 0 0 5.1135 -4.5968 -4.5075 H 0 0 0 0 0 0 4.4124 -5.8073 -3.4490 H 0 0 0 0 0 0 2.8329 -4.5262 -4.5011 H 0 0 0 0 0 0 6.9968 -6.1990 -1.6822 H 0 0 0 0 0 0 8.1884 -2.2960 -0.3762 H 0 0 0 0 0 0 5.9251 -6.0851 0.1895 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 27 40 1 0 0 0 28 41 1 0 0 0 29 42 1 0 0 0 M END > ZINC00519404 > 14_R_13_24_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_S_27_18_22_21 > 22_R_24_20_25_23 > 53.218 > 6.12786e-05 > 1 > 14_R_13_24_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_S_27_18_22_21 > 22_R_24_20_25_23 > 14_R_13_24_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_S_27_18_22_21 > 22_R_24_20_25_23 > ZINC00519404-381 $$$$ ZINC00519405 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.9768 6.9254 7.3653 C 0 0 0 0 0 0 -1.3816 7.7091 6.2068 C 0 0 0 0 0 0 -1.2615 9.0499 6.2476 C 0 0 0 0 0 0 -0.6849 9.8330 5.1307 C 0 0 0 0 0 0 -0.5783 11.0558 5.1791 O 0 0 0 0 0 0 -0.2757 9.1156 4.0404 O 0 0 0 0 0 0 -0.3814 7.7437 3.9578 C 0 0 0 0 0 0 -0.9269 6.9800 5.0128 C 0 0 0 0 0 0 -1.0160 5.5775 4.8795 C 0 0 0 0 0 0 -0.5622 4.9424 3.7079 C 0 0 0 0 0 0 -0.0086 5.7013 2.6464 C 0 0 0 0 0 0 0.0691 7.1011 2.7876 C 0 0 0 0 0 0 0.4603 5.1703 1.4617 O 0 0 0 0 0 0 0.5869 3.7863 1.3573 C 0 0 2 0 0 0 1.1569 3.3963 2.2052 H 0 0 0 0 0 0 1.3088 3.5129 0.0195 C 0 0 2 0 0 0 0.7392 3.9763 -0.7888 H 0 0 0 0 0 0 1.3995 1.9929 -0.1567 C 0 0 1 0 0 0 2.0127 1.5660 0.6407 H 0 0 0 0 0 0 -0.0017 1.3842 -0.1283 C 0 0 2 0 0 0 -0.5987 1.7611 -0.9609 H 0 0 0 0 0 0 -0.6599 1.7571 1.2183 C 0 0 1 0 0 0 -0.0787 1.3393 2.0433 H 0 0 0 0 0 0 -0.6734 3.1836 1.2945 O 0 0 0 0 0 0 -2.1176 1.2865 1.3308 C 0 0 0 0 0 0 -2.5501 1.3960 2.6767 O 0 0 0 0 0 0 0.1930 -0.0027 -0.2844 O 0 0 0 0 0 0 2.0147 1.7147 -1.3990 O 0 0 0 0 0 0 2.6400 3.9946 0.0253 O 0 0 0 0 0 0 -2.8640 6.3797 7.0423 H 0 0 0 0 0 0 -1.2517 6.2117 7.7576 H 0 0 0 0 0 0 -2.2709 7.5847 8.1827 H 0 0 0 0 0 0 -1.5885 9.6063 7.1130 H 0 0 0 0 0 0 -1.4377 4.9708 5.6666 H 0 0 0 0 0 0 -0.6688 3.8690 3.6451 H 0 0 0 0 0 0 0.4815 7.6943 1.9848 H 0 0 0 0 0 0 -2.7668 1.8619 0.6696 H 0 0 0 0 0 0 -2.1955 0.2399 1.0321 H 0 0 0 0 0 0 -3.4533 1.1214 2.7264 H 0 0 0 0 0 0 0.8670 -0.0708 -0.9544 H 0 0 0 0 0 0 2.7505 2.3172 -1.4394 H 0 0 0 0 0 0 2.5968 4.9126 0.2605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 27 40 1 0 0 0 28 41 1 0 0 0 29 42 1 0 0 0 M END > ZINC00519405 > 14_R_13_24_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_S_27_18_22_21 > 22_S_24_20_25_23 > 38.7473 > 9.56988e-05 > 1 > 14_R_13_24_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_S_27_18_22_21 > 22_S_24_20_25_23 > 14_R_13_24_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_S_27_18_22_21 > 22_S_24_20_25_23 > ZINC00519405-382 $$$$ ZINC00519741 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.7093 6.7681 2.9653 C 0 0 0 0 0 0 -1.8778 5.6394 3.0851 C 0 0 0 0 0 0 -2.3097 4.5087 3.8155 C 0 0 0 0 0 0 -3.5830 4.5277 4.4198 C 0 0 0 0 0 0 -4.4278 5.6564 4.3083 C 0 0 0 0 0 0 -3.9779 6.7780 3.5748 C 0 0 0 0 0 0 -5.7569 5.6615 4.9499 N 0 3 0 0 0 0 -6.0967 4.6697 5.5874 O 0 0 0 0 0 0 -6.4585 6.6597 4.8209 O 0 5 0 0 0 0 -1.5503 3.4029 3.9600 N 0 0 0 0 0 0 -0.3101 3.1661 3.2365 C 0 0 1 0 0 0 0.3644 4.0040 3.4241 H 0 0 0 0 0 0 0.3214 1.8265 3.6806 C 0 0 2 0 0 0 1.3025 2.0122 4.1217 H 0 0 0 0 0 0 0.4472 1.0503 2.3709 C 0 0 2 0 0 0 1.4285 1.2055 1.9201 H 0 0 0 0 0 0 -0.6488 1.6821 1.5085 C 0 0 1 0 0 0 -1.6307 1.3143 1.8141 H 0 0 0 0 0 0 -0.5174 3.0527 1.8667 O 0 0 0 0 0 0 -0.4310 1.4996 -0.0014 C 0 0 0 0 0 0 -1.6049 1.8402 -0.7170 O 0 0 0 0 0 0 0.2242 -0.3122 2.6613 O 0 0 0 0 0 0 -0.4972 1.1112 4.6124 O 0 0 0 0 0 0 -2.3744 7.6251 2.3991 H 0 0 0 0 0 0 -0.9165 5.6548 2.5934 H 0 0 0 0 0 0 -3.9245 3.6694 4.9798 H 0 0 0 0 0 0 -4.6095 7.6496 3.4749 H 0 0 0 0 0 0 -2.0426 2.5449 4.1805 H 0 0 0 0 0 0 -0.2002 0.4539 -0.2110 H 0 0 0 0 0 0 0.4144 2.0946 -0.3482 H 0 0 0 0 0 0 -1.4430 1.7297 -1.6411 H 0 0 0 0 0 0 -0.2539 -0.2666 3.4899 H 0 0 0 0 0 0 -0.6001 1.6793 5.3645 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00519741 > 11_R_19_10_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 21.1847 > 0.000105129 > 1 > 11_R_19_10_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 11_R_19_10_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC00519741-383 $$$$ ZINC00519742 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.0650 3.3749 -0.4757 C 0 0 0 0 0 0 1.0357 2.0587 0.0206 C 0 0 0 0 0 0 -0.1706 1.3293 0.0422 C 0 0 0 0 0 0 -1.3519 1.9375 -0.4425 C 0 0 0 0 0 0 -1.3362 3.2600 -0.9429 C 0 0 0 0 0 0 -0.1153 3.9729 -0.9552 C 0 0 0 0 0 0 -2.5756 3.8869 -1.4427 N 0 3 0 0 0 0 -3.6303 3.2739 -1.3157 O 0 0 0 0 0 0 -2.4939 4.9999 -1.9530 O 0 5 0 0 0 0 -0.1431 0.0699 0.5264 N 0 0 0 0 0 0 -1.2753 -0.8355 0.4765 C 0 0 2 0 0 0 -2.1491 -0.3485 0.9178 H 0 0 0 0 0 0 -0.9537 -2.1423 1.1996 C 0 0 2 0 0 0 0.1004 -2.3926 1.0652 H 0 0 0 0 0 0 -1.8242 -3.1620 0.4512 C 0 0 2 0 0 0 -1.2054 -3.9780 0.0754 H 0 0 0 0 0 0 -2.4620 -2.3534 -0.6957 C 0 0 1 0 0 0 -3.4581 -2.0119 -0.4049 H 0 0 0 0 0 0 -1.5974 -1.2278 -0.8064 O 0 0 0 0 0 0 -2.5133 -3.1093 -2.0328 C 0 0 0 0 0 0 -3.3716 -2.4457 -2.9425 O 0 0 0 0 0 0 -2.7778 -3.6579 1.3660 O 0 0 0 0 0 0 -1.2925 -2.0655 2.5770 O 0 0 0 0 0 0 1.9938 3.9269 -0.4887 H 0 0 0 0 0 0 1.9523 1.6184 0.3859 H 0 0 0 0 0 0 -2.2859 1.3954 -0.4532 H 0 0 0 0 0 0 -0.0833 4.9848 -1.3343 H 0 0 0 0 0 0 0.7649 -0.3686 0.5682 H 0 0 0 0 0 0 -1.5149 -3.2163 -2.4584 H 0 0 0 0 0 0 -2.9085 -4.1131 -1.8699 H 0 0 0 0 0 0 -3.3701 -2.9113 -3.7645 H 0 0 0 0 0 0 -2.5261 -3.2131 2.1781 H 0 0 0 0 0 0 -0.9042 -1.2684 2.9129 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00519742 > 11_S_19_10_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 22.4125 > 8.28577e-05 > 1 > 11_S_19_10_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 11_S_19_10_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC00519742-384 $$$$ ZINC00519784 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -3.2921 3.1162 -5.8681 C 0 0 0 0 0 0 -3.5922 1.8729 -5.2513 O 0 0 0 0 0 0 -2.7629 1.4309 -4.2442 C 0 0 0 0 0 0 -3.0841 0.1949 -3.6495 C 0 0 0 0 0 0 -2.2924 -0.3350 -2.6119 C 0 0 0 0 0 0 -1.1653 0.3693 -2.1434 C 0 0 0 0 0 0 -0.8333 1.6036 -2.7426 C 0 0 0 0 0 0 -1.6240 2.1347 -3.7807 C 0 0 0 0 0 0 -0.3302 -0.2079 -1.0654 C 0 0 0 0 0 0 -0.0128 0.2918 0.0620 N 0 0 0 0 0 0 -0.6031 1.5388 0.5351 C 0 0 1 0 0 0 -1.1926 2.0671 -0.2139 H 0 0 0 0 0 0 -1.5063 1.2457 1.7486 C 0 0 1 0 0 0 -0.9367 0.7097 2.5105 H 0 0 0 0 0 0 -2.0469 2.5564 2.3269 C 0 0 2 0 0 0 -2.6833 3.0518 1.5903 H 0 0 0 0 0 0 -0.8548 3.4751 2.6871 C 0 0 1 0 0 0 -0.2607 3.0206 3.4831 H 0 0 0 0 0 0 -0.0487 3.6600 1.5228 O 0 0 0 0 0 0 0.5204 2.4974 1.0023 C 0 0 2 0 0 0 1.1474 2.0221 1.7612 H 0 0 0 0 0 0 1.3567 2.8233 -0.0839 O 0 0 0 0 0 0 -1.2919 4.8884 3.0970 C 0 0 0 0 0 0 -0.1503 5.6015 3.5197 O 0 0 0 0 0 0 -2.8258 2.2099 3.4645 O 0 0 0 0 0 0 -2.6367 0.4665 1.4020 O 0 0 0 0 0 0 -4.0355 3.3245 -6.6375 H 0 0 0 0 0 0 -3.3236 3.9358 -5.1490 H 0 0 0 0 0 0 -2.3145 3.0956 -6.3516 H 0 0 0 0 0 0 -3.9503 -0.3511 -3.9935 H 0 0 0 0 0 0 -2.5613 -1.2816 -2.1653 H 0 0 0 0 0 0 0.0358 2.1475 -2.3991 H 0 0 0 0 0 0 -1.3325 3.0833 -4.2040 H 0 0 0 0 0 0 0.0625 -1.2003 -1.3015 H 0 0 0 0 0 0 2.1636 3.1654 0.2659 H 0 0 0 0 0 0 -1.7737 5.4082 2.2674 H 0 0 0 0 0 0 -2.0032 4.8539 3.9226 H 0 0 0 0 0 0 0.4822 5.5475 2.8153 H 0 0 0 0 0 0 -3.2487 2.9870 3.7989 H 0 0 0 0 0 0 -3.1936 0.5048 2.1698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC00519784 > 11_S_10_20_13_12 > 13_S_26_15_11_14 > 15_R_25_17_13_16 > 17_S_19_15_23_18 > 20_S_19_22_11_21 > 36.0955 > 6.24009e-05 > 1 > 11_S_10_20_13_12 > 13_S_26_15_11_14 > 15_R_25_17_13_16 > 17_S_19_15_23_18 > 20_S_19_22_11_21 > 11_S_10_20_13_12 > 13_S_26_15_11_14 > 15_R_25_17_13_16 > 17_S_19_15_23_18 > 20_S_19_22_11_21 > ZINC00519784-385 $$$$ ZINC00519785 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -3.0566 5.3332 7.1445 C 0 0 0 0 0 0 -3.1997 5.9701 5.8835 O 0 0 0 0 0 0 -2.4758 5.4757 4.8209 C 0 0 0 0 0 0 -2.6347 6.1272 3.5825 C 0 0 0 0 0 0 -1.9343 5.6905 2.4410 C 0 0 0 0 0 0 -1.0571 4.5883 2.5164 C 0 0 0 0 0 0 -0.8952 3.9330 3.7570 C 0 0 0 0 0 0 -1.5954 4.3688 4.8996 C 0 0 0 0 0 0 -0.3293 4.1407 1.3094 C 0 0 0 0 0 0 0.5058 3.1836 1.2833 N 0 0 0 0 0 0 1.1273 2.8679 0.0047 C 0 0 1 0 0 0 0.4303 2.9890 -0.8295 H 0 0 0 0 0 0 2.3872 3.7365 -0.2231 C 0 0 1 0 0 0 3.0587 3.6361 0.6322 H 0 0 0 0 0 0 3.1079 3.3001 -1.5026 C 0 0 2 0 0 0 2.4651 3.4744 -2.3683 H 0 0 0 0 0 0 3.4439 1.7944 -1.4028 C 0 0 1 0 0 0 4.1447 1.6198 -0.5834 H 0 0 0 0 0 0 2.2318 1.0780 -1.1730 O 0 0 0 0 0 0 1.5774 1.3836 0.0205 C 0 0 2 0 0 0 2.2427 1.1876 0.8652 H 0 0 0 0 0 0 0.4562 0.5449 0.1724 O 0 0 0 0 0 0 4.0057 1.2172 -2.7098 C 0 0 0 0 0 0 4.3900 -0.1199 -2.4760 O 0 0 0 0 0 0 4.2715 4.1100 -1.6113 O 0 0 0 0 0 0 2.0907 5.1100 -0.4018 O 0 0 0 0 0 0 -3.6880 5.8376 7.8758 H 0 0 0 0 0 0 -3.3710 4.2895 7.1018 H 0 0 0 0 0 0 -2.0281 5.3874 7.5039 H 0 0 0 0 0 0 -3.3024 6.9731 3.5101 H 0 0 0 0 0 0 -2.0739 6.2105 1.5043 H 0 0 0 0 0 0 -0.2276 3.0865 3.8327 H 0 0 0 0 0 0 -1.4378 3.8347 5.8236 H 0 0 0 0 0 0 -0.5508 4.7005 0.3954 H 0 0 0 0 0 0 0.7599 -0.2981 0.4666 H 0 0 0 0 0 0 3.2662 1.2610 -3.5109 H 0 0 0 0 0 0 4.8825 1.7754 -3.0391 H 0 0 0 0 0 0 3.6305 -0.5658 -2.1241 H 0 0 0 0 0 0 4.7137 3.9104 -2.4235 H 0 0 0 0 0 0 2.9074 5.4847 -0.7120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC00519785 > 11_S_10_20_13_12 > 13_S_26_15_11_14 > 15_R_25_17_13_16 > 17_S_19_15_23_18 > 20_S_19_22_11_21 > 29.436 > 4.97075e-05 > 1 > 11_S_10_20_13_12 > 13_S_26_15_11_14 > 15_R_25_17_13_16 > 17_S_19_15_23_18 > 20_S_19_22_11_21 > 11_S_10_20_13_12 > 13_S_26_15_11_14 > 15_R_25_17_13_16 > 17_S_19_15_23_18 > 20_S_19_22_11_21 > ZINC00519785-386 $$$$ ZINC00525548 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.9574 1.4733 -2.8138 C 0 0 0 0 0 0 -1.8037 1.9313 -3.8427 C 0 0 0 0 0 0 -2.9141 1.1580 -4.2338 C 0 0 0 0 0 0 -3.1735 -0.0698 -3.5973 C 0 0 0 0 0 0 -2.3250 -0.5253 -2.5688 C 0 0 0 0 0 0 -1.2159 0.2461 -2.1628 C 0 0 0 0 0 0 -0.3216 -0.2553 -1.0943 C 0 0 0 0 0 0 0.0088 0.2980 0.0038 N 0 0 0 0 0 0 -0.6228 1.5328 0.4549 C 0 0 1 0 0 0 -1.2602 2.0074 -0.2909 H 0 0 0 0 0 0 -1.4718 1.2415 1.7073 C 0 0 1 0 0 0 -0.8540 0.7575 2.4665 H 0 0 0 0 0 0 -2.0528 2.5457 2.2609 C 0 0 2 0 0 0 -2.7354 2.9864 1.5312 H 0 0 0 0 0 0 -0.8930 3.5288 2.5494 C 0 0 1 0 0 0 -0.2525 3.1290 3.3387 H 0 0 0 0 0 0 -0.1355 3.7098 1.3522 O 0 0 0 0 0 0 0.4697 2.5568 0.8514 C 0 0 2 0 0 0 1.1426 2.1370 1.6036 H 0 0 0 0 0 0 1.2538 2.8824 -0.2732 O 0 0 0 0 0 0 -1.3810 4.9342 2.9279 C 0 0 0 0 0 0 -0.2601 5.7120 3.2870 O 0 0 0 0 0 0 -2.7765 2.2034 3.4355 O 0 0 0 0 0 0 -2.5758 0.4015 1.4240 O 0 0 0 0 0 0 -3.7413 1.5880 -5.2278 O 0 0 0 0 0 0 -0.1032 2.0664 -2.5173 H 0 0 0 0 0 0 -1.5881 2.8744 -4.3224 H 0 0 0 0 0 0 -4.0255 -0.6629 -3.8966 H 0 0 0 0 0 0 -2.5360 -1.4662 -2.0811 H 0 0 0 0 0 0 0.1079 -1.2371 -1.3095 H 0 0 0 0 0 0 2.0561 3.2702 0.0375 H 0 0 0 0 0 0 -1.9137 5.4032 2.0991 H 0 0 0 0 0 0 -2.0620 4.8960 3.7786 H 0 0 0 0 0 0 0.3506 5.6625 2.5633 H 0 0 0 0 0 0 -3.2244 2.9713 3.7586 H 0 0 0 0 0 0 -3.1085 0.4391 2.2089 H 0 0 0 0 0 0 -3.4906 2.4196 -5.5985 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 M END > ZINC00525548 > 9_S_8_18_11_10 > 11_S_24_13_9_12 > 13_R_23_15_11_14 > 15_S_17_13_21_16 > 18_S_17_20_9_19 > 29.7296 > 9.16547e-05 > 1 > 9_S_8_18_11_10 > 11_S_24_13_9_12 > 13_R_23_15_11_14 > 15_S_17_13_21_16 > 18_S_17_20_9_19 > 9_S_8_18_11_10 > 11_S_24_13_9_12 > 13_R_23_15_11_14 > 15_S_17_13_21_16 > 18_S_17_20_9_19 > ZINC00525548-387 $$$$ ZINC00525549 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.1375 3.8964 3.7089 C 0 0 0 0 0 0 -1.8739 4.3279 4.8300 C 0 0 0 0 0 0 -2.7150 5.4526 4.7267 C 0 0 0 0 0 0 -2.8171 6.1417 3.5045 C 0 0 0 0 0 0 -2.0798 5.7077 2.3850 C 0 0 0 0 0 0 -1.2331 4.5812 2.4758 C 0 0 0 0 0 0 -0.4668 4.1383 1.2911 C 0 0 0 0 0 0 0.3484 3.1644 1.2826 N 0 0 0 0 0 0 1.0136 2.8549 0.0243 C 0 0 1 0 0 0 0.3526 3.0038 -0.8342 H 0 0 0 0 0 0 2.2982 3.7007 -0.1413 C 0 0 1 0 0 0 2.9304 3.5766 0.7403 H 0 0 0 0 0 0 3.0675 3.2661 -1.3944 C 0 0 2 0 0 0 2.4678 3.4602 -2.2862 H 0 0 0 0 0 0 3.3725 1.7527 -1.2990 C 0 0 1 0 0 0 4.0204 1.5599 -0.4410 H 0 0 0 0 0 0 2.1273 1.0747 -1.1450 O 0 0 0 0 0 0 1.4346 1.3624 0.0285 C 0 0 2 0 0 0 2.0637 1.1315 0.8919 H 0 0 0 0 0 0 0.2949 0.5405 0.1151 O 0 0 0 0 0 0 4.0053 1.1751 -2.5785 C 0 0 0 0 0 0 4.6432 -0.0542 -2.2883 O 0 0 0 0 0 0 4.2459 4.0625 -1.4379 O 0 0 0 0 0 0 2.0369 5.0824 -0.3147 O 0 0 0 0 0 0 -3.4332 5.8815 5.8025 O 0 0 0 0 0 0 -0.4945 3.0318 3.7936 H 0 0 0 0 0 0 -1.7833 3.7867 5.7600 H 0 0 0 0 0 0 -3.4617 7.0051 3.4255 H 0 0 0 0 0 0 -2.1670 6.2482 1.4537 H 0 0 0 0 0 0 -0.6396 4.7173 0.3785 H 0 0 0 0 0 0 0.5936 -0.3484 0.2183 H 0 0 0 0 0 0 3.2521 1.0421 -3.3568 H 0 0 0 0 0 0 4.7624 1.8512 -2.9757 H 0 0 0 0 0 0 4.8058 -0.5178 -3.0963 H 0 0 0 0 0 0 4.7591 3.8163 -2.1926 H 0 0 0 0 0 0 2.8730 5.4398 -0.5918 H 0 0 0 0 0 0 -3.3008 5.3594 6.5782 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 M END > ZINC00525549 > 9_S_8_18_11_10 > 11_S_24_13_9_12 > 13_R_23_15_11_14 > 15_S_17_13_21_16 > 18_S_17_20_9_19 > 26.4198 > 4.17508e-05 > 1 > 9_S_8_18_11_10 > 11_S_24_13_9_12 > 13_R_23_15_11_14 > 15_S_17_13_21_16 > 18_S_17_20_9_19 > 9_S_8_18_11_10 > 11_S_24_13_9_12 > 13_R_23_15_11_14 > 15_S_17_13_21_16 > 18_S_17_20_9_19 > ZINC00525549-388 $$$$ ZINC00526389 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.0278 1.4377 -0.4710 C 0 0 0 0 0 0 -0.0353 0.0491 -0.2485 C 0 0 0 0 0 0 1.1198 -0.6578 0.1299 C 0 0 0 0 0 0 2.3406 0.0254 0.2868 C 0 0 0 0 0 0 2.4038 1.4143 0.0633 C 0 0 0 0 0 0 1.2462 2.1317 -0.3192 C 0 0 0 0 0 0 1.2534 3.4616 -0.5429 N 0 0 0 0 0 0 2.4158 4.3231 -0.3430 C 0 0 1 0 0 0 3.2522 3.8590 -0.8705 H 0 0 0 0 0 0 2.1538 5.7197 -0.9633 C 0 0 2 0 0 0 3.1030 6.2554 -1.0221 H 0 0 0 0 0 0 1.1559 6.5023 -0.0815 C 0 0 1 0 0 0 0.1698 6.0366 -0.1100 H 0 0 0 0 0 0 1.6719 6.5517 1.3582 C 0 0 2 0 0 0 2.6212 7.0901 1.3984 H 0 0 0 0 0 0 1.8843 5.1168 1.8622 C 0 0 0 0 0 0 2.7974 4.4432 0.9982 O 0 0 0 0 0 0 0.7159 7.2392 2.1492 O 0 0 0 0 0 0 1.0361 7.8512 -0.4821 O 0 0 0 0 0 0 1.6318 5.5333 -2.2614 O 0 0 0 0 0 0 1.0446 -2.0013 0.3431 O 0 0 0 0 0 0 -0.8722 1.9577 -0.7641 H 0 0 0 0 0 0 -0.9720 -0.4752 -0.3693 H 0 0 0 0 0 0 3.2357 -0.5018 0.5810 H 0 0 0 0 0 0 3.3512 1.9123 0.2036 H 0 0 0 0 0 0 0.3536 3.9227 -0.5310 H 0 0 0 0 0 0 2.3005 5.1248 2.8697 H 0 0 0 0 0 0 0.9406 4.5714 1.9147 H 0 0 0 0 0 0 1.0566 7.3161 3.0287 H 0 0 0 0 0 0 0.5910 8.2767 0.2402 H 0 0 0 0 0 0 1.3309 4.6350 -2.2879 H 0 0 0 0 0 0 1.8666 -2.3983 0.5863 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC00526389 > 8_R_17_7_10_9 > 10_S_20_8_12_11 > 12_R_19_10_14_13 > 14_S_18_12_16_15 > 6.13945 > 8.23866e-05 > 1 > 8_R_17_7_10_9 > 10_S_20_8_12_11 > 12_R_19_10_14_13 > 14_S_18_12_16_15 > 8_R_17_7_10_9 > 10_S_20_8_12_11 > 12_R_19_10_14_13 > 14_S_18_12_16_15 > ZINC00526389-389 $$$$ ZINC00527027 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 2.8499 -2.9071 -0.4468 C 0 0 0 0 0 0 1.4915 -2.1995 -0.4377 C 0 0 0 0 0 0 1.3070 -0.8492 -0.2548 C 0 0 0 0 0 0 -0.0502 -0.2603 -0.2348 C 0 0 0 0 0 0 -1.1017 -0.9077 -0.2971 O 0 0 0 0 0 0 -0.1442 1.0663 -0.1391 N 0 0 0 0 0 0 0.8559 1.9383 -0.0054 C 0 0 0 0 0 0 0.5845 3.1355 0.0549 O 0 0 0 0 0 0 2.1182 1.4395 0.0696 N 0 0 0 0 0 0 2.4234 0.1097 -0.0315 C 0 0 0 0 0 0 3.6046 -0.2413 0.0516 O 0 0 0 0 0 0 3.2229 2.4117 0.2553 C 0 0 0 0 0 0 3.8571 2.8016 -1.0685 C 0 0 0 0 0 0 3.8337 4.0412 -1.5796 C 0 0 0 0 0 0 0.4411 -3.0818 -0.6980 N 0 0 0 0 0 0 0.3564 -4.3210 -0.0577 N 0 0 0 0 0 0 -0.6307 -4.6558 0.7800 C 0 0 0 0 0 0 -0.7465 -5.7679 1.2613 O 0 0 0 0 0 0 -1.4900 -3.6863 1.0595 N 0 0 0 0 0 0 3.3196 -2.8462 0.5357 H 0 0 0 0 0 0 2.7939 -3.9609 -0.7186 H 0 0 0 0 0 0 3.5180 -2.4479 -1.1762 H 0 0 0 0 0 0 -1.0704 1.4625 -0.1593 H 0 0 0 0 0 0 2.8948 3.3119 0.7793 H 0 0 0 0 0 0 4.0031 2.0084 0.9037 H 0 0 0 0 0 0 4.3597 2.0131 -1.6128 H 0 0 0 0 0 0 4.3070 4.2636 -2.5250 H 0 0 0 0 0 0 3.3407 4.8523 -1.0626 H 0 0 0 0 0 0 -0.4711 -2.6583 -0.8584 H 0 0 0 0 0 0 1.0508 -5.0079 -0.3177 H 0 0 0 0 0 0 -1.3759 -2.7471 0.7145 H 0 0 0 0 0 0 -2.2392 -3.9294 1.6855 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00527027 > -53.406 > 9.24792e-05 > 1 > ZINC00527027-390 $$$$ ZINC00529241 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.9582 -2.0050 0.6700 C 0 0 0 0 0 0 -2.1354 -0.8861 0.9100 C 0 0 0 0 0 0 -2.5632 0.3933 0.5104 C 0 0 0 0 0 0 -3.8046 0.5640 -0.1278 C 0 0 0 0 0 0 -4.6274 -0.5548 -0.3663 C 0 0 0 0 0 0 -4.2099 -1.8478 0.0217 C 0 0 0 0 0 0 -5.1036 -2.9199 -0.2455 N 0 0 0 0 0 0 -4.9025 -4.2498 -0.2064 C 0 0 0 0 0 0 -3.8292 -4.7841 0.0631 O 0 0 0 0 0 0 -6.1182 -5.1306 -0.5598 C 0 0 1 0 0 0 -5.9900 -5.5103 -1.5740 H 0 0 0 0 0 0 -6.3547 -6.2825 0.4340 C 0 0 0 0 0 0 -7.3693 -5.7325 1.4311 C 0 0 0 0 0 0 -8.0230 -4.6125 0.6450 C 0 0 0 0 0 0 -9.0423 -4.0310 0.9986 O 0 0 0 0 0 0 -7.3200 -4.3713 -0.4647 O 0 0 0 0 0 0 -1.5241 1.8242 0.7918 S 0 0 0 0 0 0 -0.2347 1.3755 1.3326 O 0 0 0 0 0 0 -2.3078 2.8763 1.4505 O 0 0 0 0 0 0 -1.2072 2.3688 -0.7856 N 0 0 0 0 0 0 -2.6061 -2.9701 1.0016 H 0 0 0 0 0 0 -1.1815 -1.0050 1.4032 H 0 0 0 0 0 0 -4.1143 1.5558 -0.4246 H 0 0 0 0 0 0 -5.5805 -0.4070 -0.8537 H 0 0 0 0 0 0 -6.0411 -2.6650 -0.5241 H 0 0 0 0 0 0 -6.7752 -7.1422 -0.0887 H 0 0 0 0 0 0 -5.4417 -6.6200 0.9269 H 0 0 0 0 0 0 -8.0972 -6.4802 1.7462 H 0 0 0 0 0 0 -6.8833 -5.3139 2.3126 H 0 0 0 0 0 0 -0.5247 1.7457 -1.2111 H 0 0 0 0 0 0 -0.8356 3.3139 -0.7219 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00529241 > 10_R_16_8_12_11 > -24.0522 > 0.000152212 > 1 > 10_R_16_8_12_11 > 10_R_16_8_12_11 > ZINC00529241-391 $$$$ ZINC00529243 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.8570 4.0404 0.7647 C 0 0 0 0 0 0 -0.9009 5.4135 1.0782 C 0 0 0 0 0 0 -0.8892 6.3661 0.0434 C 0 0 0 0 0 0 -0.8371 5.9589 -1.3026 C 0 0 0 0 0 0 -0.7946 4.5854 -1.6157 C 0 0 0 0 0 0 -0.8139 3.6154 -0.5820 C 0 0 0 0 0 0 -0.7551 2.2167 -0.8195 N 0 0 0 0 0 0 -1.0662 1.5201 -1.9273 C 0 0 0 0 0 0 -1.4688 2.0245 -2.9733 O 0 0 0 0 0 0 -0.8983 -0.0103 -1.8317 C 0 0 2 0 0 0 0.0546 -0.2861 -2.2847 H 0 0 0 0 0 0 -2.0590 -0.8046 -2.4592 C 0 0 0 0 0 0 -3.0146 -1.0737 -1.3014 C 0 0 0 0 0 0 -2.1044 -0.9468 -0.0952 C 0 0 0 0 0 0 -2.4199 -1.2836 1.0403 O 0 0 0 0 0 0 -0.9357 -0.4179 -0.4670 O 0 0 0 0 0 0 -0.9605 8.1061 0.4597 S 0 0 0 0 0 0 0.0984 8.4210 1.4266 O 0 0 0 0 0 0 -1.1273 8.8830 -0.7752 O 0 0 0 0 0 0 -2.4347 8.2290 1.2947 N 0 0 0 0 0 0 -0.8641 3.3195 1.5698 H 0 0 0 0 0 0 -0.9401 5.7486 2.1048 H 0 0 0 0 0 0 -0.8247 6.6998 -2.0889 H 0 0 0 0 0 0 -0.7396 4.3013 -2.6563 H 0 0 0 0 0 0 -0.5145 1.6330 -0.0302 H 0 0 0 0 0 0 -2.5502 -0.2781 -3.2788 H 0 0 0 0 0 0 -1.6871 -1.7478 -2.8606 H 0 0 0 0 0 0 -3.7973 -0.3174 -1.2400 H 0 0 0 0 0 0 -3.4747 -2.0603 -1.3563 H 0 0 0 0 0 0 -2.4457 9.1223 1.7820 H 0 0 0 0 0 0 -3.1936 8.1826 0.6187 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00529243 > 10_S_16_8_12_11 > -24.2772 > 7.85882e-05 > 1 > 10_S_16_8_12_11 > 10_S_16_8_12_11 > ZINC00529243-392 $$$$ ZINC00539232 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 0.8567 -2.4439 0.4806 C 0 0 0 0 0 0 0.5973 -1.9837 -0.9653 C 0 0 1 0 0 0 -0.4699 -2.0940 -1.1672 H 0 0 0 0 0 0 0.9613 -0.5192 -1.2108 C 0 0 0 0 0 0 1.9009 -0.1597 -1.9238 O 0 0 0 0 0 0 0.1427 0.2966 -0.5381 O 0 0 0 0 0 0 0.3314 1.6968 -0.6377 C 0 0 0 0 0 0 1.3215 -2.8204 -1.9138 N 0 0 0 0 0 0 0.8482 -3.9470 -2.4472 C 0 0 0 0 0 0 -0.2319 -4.4288 -2.1220 O 0 0 0 0 0 0 1.6730 -4.4552 -3.3756 N 0 0 0 0 0 0 1.5215 -5.6438 -4.1402 C 0 0 0 0 0 0 2.2663 -5.7418 -5.3369 C 0 0 0 0 0 0 2.1804 -6.8974 -6.1387 C 0 0 0 0 0 0 1.3572 -7.9651 -5.7379 C 0 0 0 0 0 0 0.6194 -7.8892 -4.5422 C 0 0 0 0 0 0 0.7043 -6.7323 -3.7420 C 0 0 0 0 0 0 1.2523 -9.4203 -6.7760 S 0 0 0 0 0 0 2.5945 -9.7825 -7.2487 O 0 0 0 0 0 0 0.3756 -10.4049 -6.1294 O 0 0 0 0 0 0 0.3985 -8.8473 -8.1276 N 0 0 0 0 0 0 0.2969 -1.8368 1.1929 H 0 0 0 0 0 0 0.5443 -3.4790 0.6233 H 0 0 0 0 0 0 1.9132 -2.3722 0.7408 H 0 0 0 0 0 0 1.3207 1.9822 -0.2776 H 0 0 0 0 0 0 0.2277 2.0304 -1.6711 H 0 0 0 0 0 0 -0.4137 2.2162 -0.0354 H 0 0 0 0 0 0 2.1807 -2.4151 -2.2513 H 0 0 0 0 0 0 2.4838 -3.9042 -3.5974 H 0 0 0 0 0 0 2.9037 -4.9304 -5.6570 H 0 0 0 0 0 0 2.7405 -6.9786 -7.0592 H 0 0 0 0 0 0 -0.0048 -8.7174 -4.2397 H 0 0 0 0 0 0 0.1376 -6.7051 -2.8225 H 0 0 0 0 0 0 -0.5785 -8.7324 -7.8678 H 0 0 0 0 0 0 0.4908 -9.5348 -8.8718 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00539232 > 2_S_8_4_1_3 > -57.7428 > 0.000135037 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC00539232-393 $$$$ ZINC00540745 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -1.3382 -2.1926 -0.0053 C 0 0 0 0 0 0 -2.5507 -2.7740 0.0024 C 0 0 0 0 0 0 -3.7857 -1.9577 0.0225 C 0 0 0 0 0 0 -4.9047 -2.4634 0.0298 O 0 0 0 0 0 0 -3.6019 -0.5922 0.0324 O 0 0 0 0 0 0 -2.3445 -0.0250 0.0241 C 0 0 0 0 0 0 -1.2051 -0.7510 0.0059 C 0 0 0 0 0 0 0.1386 -0.1637 -0.0032 C 0 0 0 0 0 0 1.1738 -0.8299 -0.0198 O 0 0 0 0 0 0 0.1568 1.1792 0.0083 N 0 0 0 0 0 0 1.3269 2.0653 0.0037 C 0 0 0 0 0 0 0.8039 3.5272 0.0219 C 0 0 0 0 0 0 1.8458 4.4914 0.0193 O 0 0 0 0 0 0 2.1772 1.7969 1.2778 C 0 0 0 0 0 0 1.3775 1.8276 2.4551 O 0 0 0 0 0 0 2.1502 1.8192 -1.2925 C 0 0 0 0 0 0 1.3259 1.8702 -2.4520 O 0 0 0 0 0 0 -0.4530 -2.8132 -0.0199 H 0 0 0 0 0 0 -2.6547 -3.8485 -0.0058 H 0 0 0 0 0 0 -2.4082 1.0520 0.0341 H 0 0 0 0 0 0 -0.7289 1.6472 0.0217 H 0 0 0 0 0 0 0.1672 3.7108 -0.8451 H 0 0 0 0 0 0 0.1856 3.6956 0.9051 H 0 0 0 0 0 0 1.4570 5.3537 0.0309 H 0 0 0 0 0 0 2.6722 0.8270 1.2196 H 0 0 0 0 0 0 2.9764 2.5341 1.3668 H 0 0 0 0 0 0 1.9123 1.5550 3.1856 H 0 0 0 0 0 0 2.9475 2.5580 -1.3854 H 0 0 0 0 0 0 2.6461 0.8486 -1.2615 H 0 0 0 0 0 0 1.8453 1.6104 -3.1982 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC00540745 > 12.9925 > 5.87341e-05 > 1 > ZINC00540745-394 $$$$ ZINC00541648 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.2501 4.2727 -0.0475 C 0 0 0 0 0 0 -1.2581 3.2717 -0.1315 C 0 0 0 0 0 0 -1.6148 1.8972 -0.0549 C 0 0 0 0 0 0 -2.9069 1.5084 0.1007 N 0 0 0 0 0 0 -3.8407 2.4676 0.1792 C 0 0 0 0 0 0 -3.5616 3.8155 0.1116 C 0 0 0 0 0 0 -4.7756 4.4970 0.2291 N 0 0 0 0 0 0 -4.8895 5.4981 0.2148 H 0 0 0 0 0 0 -5.7699 3.6074 0.3645 C 0 0 0 0 0 0 -6.9584 3.8713 0.4905 O 0 0 0 0 0 0 -5.2234 2.3837 0.3363 N 0 0 0 0 0 0 -5.7224 1.5142 0.4154 H 0 0 0 0 0 0 -0.5249 0.9949 -0.1519 N 0 0 0 0 0 0 -0.5170 -0.3495 -0.1268 C 0 0 0 0 0 0 -1.5089 -1.0672 -0.0132 O 0 0 0 0 0 0 0.8650 -0.9892 -0.2562 C 0 0 0 0 0 0 0.8280 -2.5306 -0.1758 C 0 0 0 0 0 0 2.2144 -3.1750 -0.2880 C 0 0 0 0 0 0 3.1915 -2.4440 -0.4543 O 0 0 0 0 0 0 2.3288 -4.5206 -0.1988 N 0 0 0 0 0 0 1.2134 -5.4680 -0.0671 C 0 0 0 0 0 0 1.2195 -6.4402 -1.2588 C 0 0 0 0 0 0 2.4794 -7.0960 -1.3344 O 0 0 0 0 0 0 3.5593 -6.1881 -1.5187 C 0 0 0 0 0 0 3.6183 -5.2097 -0.3346 C 0 0 0 0 0 0 -2.0100 5.3243 -0.1027 H 0 0 0 0 0 0 -0.2286 3.5730 -0.2550 H 0 0 0 0 0 0 0.3785 1.4229 -0.2553 H 0 0 0 0 0 0 1.3026 -0.6806 -1.2067 H 0 0 0 0 0 0 1.5058 -0.5954 0.5342 H 0 0 0 0 0 0 0.3784 -2.8318 0.7714 H 0 0 0 0 0 0 0.1970 -2.9184 -0.9766 H 0 0 0 0 0 0 1.3405 -6.0265 0.8612 H 0 0 0 0 0 0 0.2342 -4.9972 0.0030 H 0 0 0 0 0 0 1.0121 -5.9144 -2.1924 H 0 0 0 0 0 0 0.4385 -7.1911 -1.1364 H 0 0 0 0 0 0 3.4436 -5.6513 -2.4619 H 0 0 0 0 0 0 4.4889 -6.7537 -1.5866 H 0 0 0 0 0 0 4.4561 -4.5246 -0.4736 H 0 0 0 0 0 0 3.8253 -5.7542 0.5873 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00541648 > -48.8638 > 0.000140001 > 1 > ZINC00541648-395 $$$$ ZINC00543645 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 5.8702 0.2308 1.3676 C 0 0 0 0 0 0 4.6646 0.1862 0.6185 O 0 0 0 0 0 0 4.8073 0.5145 -0.7290 C 0 0 0 0 0 0 3.7312 1.5532 -1.0550 C 0 0 0 0 0 0 2.4170 0.9870 -0.7804 N 0 0 0 0 0 0 1.2421 1.6441 -0.9163 C 0 0 0 0 0 0 1.0995 3.2288 -1.4312 S 0 0 0 0 0 0 0.2353 0.8141 -0.5370 N 0 0 0 0 0 0 -1.1656 1.0473 -0.5579 C 0 0 0 0 0 0 -1.9127 0.7206 0.5947 C 0 0 0 0 0 0 -3.3120 0.8885 0.6034 C 0 0 0 0 0 0 -3.9646 1.3708 -0.5464 C 0 0 0 0 0 0 -3.2339 1.6757 -1.7105 C 0 0 0 0 0 0 -1.8350 1.5049 -1.7183 C 0 0 0 0 0 0 -5.7456 1.5568 -0.5214 S 0 0 0 0 0 0 -6.1472 2.2980 0.6805 O 0 0 0 0 0 0 -6.2015 1.9568 -1.8588 O 0 0 0 0 0 0 -6.2807 -0.0410 -0.3059 N 0 0 0 0 0 0 4.5684 -0.5897 -1.5415 O 0 0 0 0 0 0 5.5518 -1.6086 -1.4589 C 0 0 0 0 0 0 5.6709 -0.0665 2.3972 H 0 0 0 0 0 0 6.6244 -0.4452 0.9639 H 0 0 0 0 0 0 6.2814 1.2411 1.3862 H 0 0 0 0 0 0 5.7930 0.9318 -0.9547 H 0 0 0 0 0 0 3.8145 1.8347 -2.1057 H 0 0 0 0 0 0 3.9019 2.4424 -0.4463 H 0 0 0 0 0 0 2.4450 0.0253 -0.4773 H 0 0 0 0 0 0 0.5124 -0.0439 -0.0894 H 0 0 0 0 0 0 -1.4181 0.3540 1.4824 H 0 0 0 0 0 0 -3.8945 0.6546 1.4828 H 0 0 0 0 0 0 -3.7458 2.0385 -2.5899 H 0 0 0 0 0 0 -1.2791 1.7337 -2.6166 H 0 0 0 0 0 0 -7.2579 -0.0070 -0.0245 H 0 0 0 0 0 0 -6.1812 -0.5349 -1.1895 H 0 0 0 0 0 0 5.3211 -2.3945 -2.1780 H 0 0 0 0 0 0 6.5465 -1.2252 -1.6896 H 0 0 0 0 0 0 5.5689 -2.0636 -0.4682 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00543645 > -34.7819 > 0.000116327 > 1 > ZINC00543645-396 $$$$ ZINC00544355 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.9452 -6.0385 0.1222 C 0 0 0 0 0 0 3.6330 -4.6617 0.1045 C 0 0 0 0 0 0 2.2779 -4.2309 0.1313 C 0 0 0 0 0 0 1.2526 -5.1208 0.1743 N 0 0 0 0 0 0 1.5609 -6.4257 0.1908 C 0 0 0 0 0 0 2.8516 -6.9082 0.1666 C 0 0 0 0 0 0 2.7739 -8.3029 0.1946 N 0 0 0 0 0 0 3.5594 -8.9339 0.1862 H 0 0 0 0 0 0 1.4854 -8.6725 0.2347 C 0 0 0 0 0 0 1.0680 -9.8226 0.2669 O 0 0 0 0 0 0 0.7447 -7.5552 0.2329 N 0 0 0 0 0 0 -0.2598 -7.5145 0.2580 H 0 0 0 0 0 0 2.1022 -2.8239 0.1095 N 0 0 0 0 0 0 0.9704 -2.0980 0.1251 C 0 0 0 0 0 0 -0.1704 -2.5553 0.1630 O 0 0 0 0 0 0 1.1762 -0.5841 0.0915 C 0 0 0 0 0 0 -0.1472 0.2083 0.1108 C 0 0 0 0 0 0 0.0667 1.7192 0.0771 C 0 0 0 0 0 0 1.2021 2.1907 0.0390 O 0 0 0 0 0 0 -1.0390 2.4732 0.0914 N 0 0 0 0 0 0 -1.0637 3.8999 0.0654 C 0 0 0 0 0 0 -2.1640 4.6018 0.8332 C 0 0 0 0 0 0 -2.2027 4.5738 -0.6704 C 0 0 0 0 0 0 4.9642 -6.3957 0.1026 H 0 0 0 0 0 0 4.4426 -3.9481 0.0703 H 0 0 0 0 0 0 2.9502 -2.2854 0.0777 H 0 0 0 0 0 0 1.7429 -0.3297 -0.8054 H 0 0 0 0 0 0 1.7880 -0.2969 0.9479 H 0 0 0 0 0 0 -0.7161 -0.0424 1.0073 H 0 0 0 0 0 0 -0.7612 -0.0751 -0.7454 H 0 0 0 0 0 0 -1.9256 1.9946 0.1232 H 0 0 0 0 0 0 -0.1023 4.4127 0.0311 H 0 0 0 0 0 0 -2.8891 3.9907 1.3674 H 0 0 0 0 0 0 -1.9144 5.5474 1.3114 H 0 0 0 0 0 0 -1.9789 5.5006 -1.1957 H 0 0 0 0 0 0 -2.9537 3.9439 -1.1434 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC00544355 > -49.4788 > 6.04455e-05 > 1 > ZINC00544355-397 $$$$ ZINC00545407 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 4.0755 -0.3066 -0.0836 C 0 0 0 0 0 0 2.6701 0.2493 -0.0432 C 0 0 0 0 0 0 2.4241 1.6288 -0.0305 C 0 0 0 0 0 0 1.0768 2.0117 0.0035 C 0 0 0 0 0 0 0.0836 1.1063 0.0252 N 0 0 0 0 0 0 0.4267 -0.1777 0.0119 C 0 0 0 0 0 0 1.6694 -0.6429 -0.0265 N 0 0 0 0 0 0 -0.6488 -1.0384 0.0320 N 0 0 0 0 0 0 -0.9147 -2.3963 0.0510 C 0 0 0 0 0 0 0.0813 -3.2797 0.0775 N 0 0 0 0 0 0 -0.3455 -4.5229 0.0943 C 0 0 0 0 0 0 -1.5863 -4.9698 0.0718 N 0 0 0 0 0 0 -2.4492 -3.9738 0.0549 C 0 0 0 0 0 0 -2.2177 -2.6751 0.0352 N 0 0 0 0 0 0 -3.7620 -4.3348 0.0429 N 0 0 0 0 0 0 0.6252 -5.4765 0.1245 N 0 0 0 0 0 0 0.6684 3.4675 0.0255 C 0 0 0 0 0 0 4.4249 -0.3636 -1.1140 H 0 0 0 0 0 0 4.7577 0.3268 0.4827 H 0 0 0 0 0 0 4.1063 -1.3087 0.3454 H 0 0 0 0 0 0 3.2260 2.3520 -0.0453 H 0 0 0 0 0 0 -1.5009 -0.5120 0.0396 H 0 0 0 0 0 0 -4.4385 -3.6258 -0.1848 H 0 0 0 0 0 0 -3.9742 -5.2998 -0.1480 H 0 0 0 0 0 0 0.3541 -6.4189 -0.0986 H 0 0 0 0 0 0 1.5631 -5.1711 -0.0772 H 0 0 0 0 0 0 0.5693 3.8117 1.0546 H 0 0 0 0 0 0 1.4103 4.0864 -0.4785 H 0 0 0 0 0 0 -0.2887 3.6071 -0.4777 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC00545407 > -289.094 > 0.000295752 > 1 > ZINC00545407-398 $$$$ ZINC00547117 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -3.1208 4.1440 -0.3249 C 0 0 0 0 0 0 -2.4460 5.1615 -1.0195 C 0 0 0 0 0 0 -1.2845 4.9620 -1.6682 N 0 0 0 0 0 0 -0.7522 3.7260 -1.6564 C 0 0 0 0 0 0 -1.3446 2.6447 -0.9830 C 0 0 0 0 0 0 -2.5570 2.8552 -0.2930 C 0 0 0 0 0 0 -3.2502 1.7718 0.4313 C 0 0 0 0 0 0 -2.7059 0.9017 1.2136 N 0 0 0 0 0 0 -1.3903 0.9971 1.5382 N 0 0 0 0 0 0 -0.7227 0.0853 2.2664 C 0 0 0 0 0 0 -1.2580 -0.9196 2.7335 O 0 0 0 0 0 0 0.7599 0.3455 2.5525 C 0 0 0 0 0 0 1.4660 0.9132 1.4170 N 0 0 3 0 0 0 1.4792 2.2381 1.1490 N 0 0 0 0 0 0 2.2229 2.2286 0.0615 C 0 0 0 0 0 0 2.6305 0.9983 -0.3410 N 0 0 0 0 0 0 2.1497 0.1651 0.5253 N 0 0 0 0 0 0 2.5448 3.3801 -0.6467 N 0 0 0 0 0 0 -4.0509 4.3625 0.1796 H 0 0 0 0 0 0 -2.8502 6.1624 -1.0546 H 0 0 0 0 0 0 0.1688 3.5932 -2.2043 H 0 0 0 0 0 0 -0.8807 1.6694 -1.0299 H 0 0 0 0 0 0 -4.3305 1.7114 0.2950 H 0 0 0 0 0 0 -0.9046 1.8113 1.1790 H 0 0 0 0 0 0 0.8489 1.0226 3.4016 H 0 0 0 0 0 0 1.2437 -0.5903 2.8350 H 0 0 0 0 0 0 2.4075 4.2683 -0.1905 H 0 0 0 0 0 0 3.2797 3.3069 -1.3333 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC00547117 > -49.7765 > 0.000159285 > 1 > ZINC00547117-399 $$$$ ZINC00547334 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -1.0976 2.6285 -3.0429 C 0 0 0 0 0 0 -0.5874 3.3016 -1.9207 C 0 0 0 0 0 0 0.2672 2.6073 -1.0383 C 0 0 0 0 0 0 0.6012 1.2768 -1.3581 C 0 0 0 0 0 0 0.1115 0.6266 -2.4327 N 0 0 0 0 0 0 -0.7255 1.2906 -3.2530 C 0 0 0 0 0 0 0.8509 3.2451 0.1547 C 0 0 0 0 0 0 0.1864 3.8920 1.0492 N 0 0 0 0 0 0 -1.1675 3.8597 1.0038 N 0 0 0 0 0 0 -1.9773 4.6865 1.6869 C 0 0 0 0 0 0 -1.5595 5.5374 2.4715 O 0 0 0 0 0 0 -3.4890 4.5318 1.4855 C 0 0 0 0 0 0 -3.8443 4.1159 0.1388 N 0 0 2 0 0 0 -3.9518 2.8184 -0.2233 N 0 0 0 0 0 0 -4.2647 2.9743 -1.4934 C 0 0 0 0 0 0 -4.3147 4.2641 -1.9139 N 0 0 0 0 0 0 -4.0479 4.9865 -0.8731 N 0 0 0 0 0 0 -4.5024 1.9085 -2.3535 N 0 0 0 0 0 0 -1.7697 3.1255 -3.7277 H 0 0 0 0 0 0 -0.8567 4.3330 -1.7406 H 0 0 0 0 0 0 1.2685 0.7074 -0.7271 H 0 0 0 0 0 0 -1.1039 0.7424 -4.1031 H 0 0 0 0 0 0 1.9307 3.1600 0.2845 H 0 0 0 0 0 0 -1.5580 3.1689 0.3761 H 0 0 0 0 0 0 -3.8727 3.8020 2.1982 H 0 0 0 0 0 0 -3.9808 5.4812 1.6997 H 0 0 0 0 0 0 -4.6771 1.0078 -1.9371 H 0 0 0 0 0 0 -4.9587 2.1219 -3.2266 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC00547334 > -50.0978 > 0.000107119 > 1 > 13_R_17_14_12 > 13_R_17_14_12 > ZINC00547334-400 $$$$ ZINC00547373 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.0288 4.2550 -2.7892 C 0 0 0 0 0 0 -1.6420 5.0489 -1.6925 C 0 0 0 0 0 0 -0.6802 4.5739 -0.7702 C 0 0 0 0 0 0 -0.0927 3.3084 -0.9793 C 0 0 0 0 0 0 -0.4794 2.5145 -2.0760 C 0 0 0 0 0 0 -1.4517 2.9854 -2.9800 C 0 0 0 0 0 0 0.0933 1.2901 -2.2524 O 0 0 0 0 0 0 -0.2517 5.3815 0.3881 C 0 0 0 0 0 0 -1.0293 6.0068 1.2055 N 0 0 0 0 0 0 -2.3708 5.8242 1.1245 N 0 0 0 0 0 0 -3.2833 6.5807 1.7585 C 0 0 0 0 0 0 -2.9818 7.4897 2.5316 O 0 0 0 0 0 0 -4.7636 6.2650 1.5190 C 0 0 0 0 0 0 -5.0370 5.8075 0.1671 N 0 0 3 0 0 0 -5.0563 4.5003 -0.1745 N 0 0 0 0 0 0 -5.3296 4.6175 -1.4576 C 0 0 0 0 0 0 -5.4432 5.8947 -1.9029 N 0 0 0 0 0 0 -5.2592 6.6481 -0.8663 N 0 0 0 0 0 0 -5.4749 3.5262 -2.3066 N 0 0 0 0 0 0 -2.7716 4.6219 -3.4834 H 0 0 0 0 0 0 -2.0830 6.0291 -1.5700 H 0 0 0 0 0 0 0.6528 2.9341 -0.2920 H 0 0 0 0 0 0 -1.7603 2.3866 -3.8244 H 0 0 0 0 0 0 -0.2100 0.8301 -3.0199 H 0 0 0 0 0 0 0.8222 5.4497 0.5657 H 0 0 0 0 0 0 -2.6685 5.0812 0.5053 H 0 0 0 0 0 0 -5.0864 5.5027 2.2278 H 0 0 0 0 0 0 -5.3590 7.1579 1.7122 H 0 0 0 0 0 0 -5.6223 2.6280 -1.8751 H 0 0 0 0 0 0 -5.9235 3.7021 -3.1919 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00547373 > -17.3138 > 0.000108479 > 1 > ZINC00547373-401 $$$$ ZINC00547374 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.3980 1.7657 0.5945 C 0 0 0 0 0 0 -0.8358 3.0797 0.8529 C 0 0 0 0 0 0 -0.5714 4.1166 -0.0725 C 0 0 0 0 0 0 0.1361 3.8163 -1.2567 C 0 0 0 0 0 0 0.5737 2.5033 -1.5149 C 0 0 0 0 0 0 0.3071 1.4758 -0.5891 C 0 0 0 0 0 0 1.2553 2.2379 -2.6654 O 0 0 0 0 0 0 -1.0145 5.4985 0.1670 C 0 0 0 0 0 0 -1.6605 5.8358 1.2259 N 0 0 0 0 0 0 -2.0194 7.1352 1.3437 N 0 0 0 0 0 0 -2.7324 7.6289 2.3725 C 0 0 0 0 0 0 -3.0949 6.9380 3.3248 O 0 0 0 0 0 0 -3.0608 9.1276 2.3724 C 0 0 0 0 0 0 -3.4726 9.6309 1.0722 N 0 0 3 0 0 0 -4.7443 9.9719 0.7764 N 0 0 0 0 0 0 -4.5774 10.3705 -0.4674 C 0 0 0 0 0 0 -3.3008 10.2897 -0.9272 N 0 0 0 0 0 0 -2.5986 9.8365 0.0595 N 0 0 0 0 0 0 -5.6195 10.8314 -1.2640 N 0 0 0 0 0 0 -0.6048 0.9807 1.3073 H 0 0 0 0 0 0 -1.3765 3.2865 1.7666 H 0 0 0 0 0 0 0.3492 4.5921 -1.9780 H 0 0 0 0 0 0 0.6367 0.4639 -0.7741 H 0 0 0 0 0 0 1.5101 1.3329 -2.7597 H 0 0 0 0 0 0 -0.7769 6.2454 -0.5927 H 0 0 0 0 0 0 -1.7414 7.7409 0.5825 H 0 0 0 0 0 0 -3.8550 9.3222 3.0940 H 0 0 0 0 0 0 -2.1849 9.6851 2.7032 H 0 0 0 0 0 0 -6.5635 10.6891 -0.9431 H 0 0 0 0 0 0 -5.4483 10.9414 -2.2507 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00547374 > -20.2372 > 0.000189231 > 1 > ZINC00547374-402 $$$$ ZINC00547445 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.6244 1.6488 -1.4416 C 0 0 0 0 0 0 -0.6673 3.0073 -1.8120 C 0 0 0 0 0 0 -0.1980 4.0040 -0.9250 C 0 0 0 0 0 0 0.3386 3.6199 0.3217 C 0 0 0 0 0 0 0.3814 2.2625 0.6924 C 0 0 0 0 0 0 -0.1041 1.2755 -0.1876 C 0 0 0 0 0 0 0.8955 1.9158 1.9062 O 0 0 0 0 0 0 -0.2265 5.4344 -1.2825 C 0 0 0 0 0 0 -1.2387 6.0776 -1.7575 N 0 0 0 0 0 0 -2.4442 5.4629 -1.8574 N 0 0 0 0 0 0 -3.5559 6.0594 -2.3134 C 0 0 0 0 0 0 -3.6013 7.2291 -2.6929 O 0 0 0 0 0 0 -4.8312 5.2271 -2.3191 C 0 0 0 0 0 0 -5.4201 5.2165 -0.9970 N 0 0 0 0 0 0 -5.9172 6.1993 -0.2357 C 0 0 0 0 0 0 -6.3711 5.7364 0.9141 N 0 0 0 0 0 0 -6.1221 4.3763 0.8328 N 0 0 0 0 0 0 -5.5591 4.0614 -0.3004 N 0 0 0 0 0 0 -5.9295 7.5212 -0.6366 N 0 0 0 0 0 0 -0.9836 0.8905 -2.1226 H 0 0 0 0 0 0 -1.0470 3.2802 -2.7870 H 0 0 0 0 0 0 0.7118 4.3674 1.0078 H 0 0 0 0 0 0 -0.0753 0.2302 0.0845 H 0 0 0 0 0 0 0.8662 0.9896 2.0914 H 0 0 0 0 0 0 0.6927 5.9976 -1.1161 H 0 0 0 0 0 0 -2.4775 4.5142 -1.5105 H 0 0 0 0 0 0 -5.5520 5.6569 -3.0149 H 0 0 0 0 0 0 -4.6252 4.2074 -2.6448 H 0 0 0 0 0 0 -5.3293 7.8201 -1.3981 H 0 0 0 0 0 0 -6.1683 8.2212 0.0481 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00547445 > -17.5513 > 9.47122e-05 > 1 > ZINC00547445-403 $$$$ ZINC00547469 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.9933 4.0686 -2.0193 C 0 0 0 0 0 0 -0.1660 3.9892 -1.2023 O 0 0 0 0 0 0 -0.1004 3.2255 -0.0552 C 0 0 0 0 0 0 1.0584 2.5449 0.3945 C 0 0 0 0 0 0 1.0253 1.7756 1.5779 C 0 0 0 0 0 0 -0.1681 1.7054 2.3316 C 0 0 0 0 0 0 -1.3216 2.3811 1.8935 C 0 0 0 0 0 0 -1.2815 3.1320 0.7059 C 0 0 0 0 0 0 -2.3908 3.7872 0.2718 O 0 0 0 0 0 0 2.2480 1.0802 2.0186 C 0 0 0 0 0 0 2.3336 -0.1674 2.3329 N 0 0 0 0 0 0 1.2612 -0.9820 2.1636 N 0 0 0 0 0 0 1.2709 -2.2983 2.4227 C 0 0 0 0 0 0 2.2461 -2.9029 2.8678 O 0 0 0 0 0 0 -0.0002 -3.0727 2.1010 C 0 0 0 0 0 0 -0.0191 -3.4203 0.6959 N 0 0 0 0 0 0 0.7831 -4.2007 -0.0387 C 0 0 0 0 0 0 0.3924 -4.2448 -1.2988 N 0 0 0 0 0 0 -0.7244 -3.4257 -1.3165 N 0 0 0 0 0 0 -0.9740 -2.9339 -0.1349 N 0 0 0 0 0 0 1.8792 -4.8536 0.4909 N 0 0 0 0 0 0 1.2960 3.0845 -2.3799 H 0 0 0 0 0 0 0.7777 4.6860 -2.8914 H 0 0 0 0 0 0 1.8256 4.5309 -1.4869 H 0 0 0 0 0 0 1.9820 2.5929 -0.1622 H 0 0 0 0 0 0 -0.1999 1.1460 3.2562 H 0 0 0 0 0 0 -2.2355 2.3312 2.4678 H 0 0 0 0 0 0 -2.1851 4.2340 -0.5389 H 0 0 0 0 0 0 3.1600 1.6763 2.0705 H 0 0 0 0 0 0 0.4416 -0.5471 1.7625 H 0 0 0 0 0 0 -0.0331 -3.9924 2.6855 H 0 0 0 0 0 0 -0.8853 -2.4885 2.3536 H 0 0 0 0 0 0 2.2613 -4.5459 1.3792 H 0 0 0 0 0 0 2.5252 -5.2882 -0.1490 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00547469 > -22.2544 > 8.70845e-05 > 1 > ZINC00547469-404 $$$$ ZINC00547470 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -10.0288 1.1983 5.3530 C 0 0 0 0 0 0 -9.2404 0.5872 6.3638 O 0 0 0 0 0 0 -7.9402 0.2425 6.0549 C 0 0 0 0 0 0 -7.3327 0.4407 4.7898 C 0 0 0 0 0 0 -5.9916 0.0555 4.5650 C 0 0 0 0 0 0 -5.2541 -0.5330 5.6184 C 0 0 0 0 0 0 -5.8507 -0.7338 6.8769 C 0 0 0 0 0 0 -7.1852 -0.3467 7.0868 C 0 0 0 0 0 0 -7.7740 -0.5352 8.2983 O 0 0 0 0 0 0 -5.3945 0.2766 3.2379 C 0 0 0 0 0 0 -4.1765 -0.0386 2.9745 N 0 0 0 0 0 0 -3.7255 0.2046 1.7217 N 0 0 0 0 0 0 -2.4593 -0.0124 1.3323 C 0 0 0 0 0 0 -1.5773 -0.4414 2.0758 O 0 0 0 0 0 0 -2.1092 0.3382 -0.1078 C 0 0 0 0 0 0 -1.8349 1.7553 -0.2160 N 0 0 0 0 0 0 -0.8785 2.5206 0.3243 C 0 0 0 0 0 0 -0.9990 3.7803 -0.0513 N 0 0 0 0 0 0 -2.1133 3.7644 -0.8738 N 0 0 0 0 0 0 -2.6137 2.5647 -0.9758 N 0 0 0 0 0 0 0.0896 2.0185 1.1719 N 0 0 0 0 0 0 -9.5933 2.1427 5.0236 H 0 0 0 0 0 0 -10.1566 0.5388 4.4936 H 0 0 0 0 0 0 -11.0201 1.4148 5.7513 H 0 0 0 0 0 0 -7.8843 0.8894 3.9785 H 0 0 0 0 0 0 -4.2264 -0.8348 5.4702 H 0 0 0 0 0 0 -5.2857 -1.1838 7.6803 H 0 0 0 0 0 0 -8.6649 -0.2147 8.2564 H 0 0 0 0 0 0 -6.0233 0.7257 2.4672 H 0 0 0 0 0 0 -4.3957 0.5966 1.0765 H 0 0 0 0 0 0 -2.9193 0.0611 -0.7826 H 0 0 0 0 0 0 -1.2196 -0.2107 -0.4176 H 0 0 0 0 0 0 0.6741 2.6754 1.6647 H 0 0 0 0 0 0 -0.0544 1.1188 1.6185 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00547470 > -26.7851 > 0.000103697 > 1 > ZINC00547470-405 $$$$ ZINC00547566 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.1562 2.7843 2.0205 C 0 0 0 0 0 0 -1.1159 1.9887 1.4701 O 0 0 0 0 0 0 -0.6032 2.3503 0.2408 C 0 0 0 0 0 0 -1.0644 3.4464 -0.5275 C 0 0 0 0 0 0 -0.4834 3.7288 -1.7778 C 0 0 0 0 0 0 0.5672 2.9297 -2.2656 C 0 0 0 0 0 0 1.0587 1.8445 -1.5038 C 0 0 0 0 0 0 0.4488 1.5552 -0.2582 C 0 0 0 0 0 0 0.8531 0.5080 0.5177 O 0 0 0 0 0 0 2.1616 0.9996 -2.0137 C 0 0 0 0 0 0 3.2663 1.4148 -2.5377 N 0 0 0 0 0 0 3.5629 2.7382 -2.5326 N 0 0 0 0 0 0 4.7021 3.2559 -3.0159 C 0 0 0 0 0 0 5.5993 2.5873 -3.5276 O 0 0 0 0 0 0 4.8852 4.7612 -2.8778 C 0 0 0 0 0 0 5.2628 5.0895 -1.5198 N 0 0 0 0 0 0 6.3399 4.7670 -0.7933 C 0 0 0 0 0 0 6.2821 5.2950 0.4152 N 0 0 0 0 0 0 5.0779 5.9795 0.4089 N 0 0 0 0 0 0 4.4687 5.8621 -0.7379 N 0 0 0 0 0 0 7.3598 3.9731 -1.2814 N 0 0 0 0 0 0 -1.8326 3.8149 2.1729 H 0 0 0 0 0 0 -3.0442 2.7737 1.3870 H 0 0 0 0 0 0 -2.4413 2.3823 2.9927 H 0 0 0 0 0 0 -1.8686 4.0794 -0.1845 H 0 0 0 0 0 0 -0.8513 4.5567 -2.3673 H 0 0 0 0 0 0 0.9844 3.1432 -3.2397 H 0 0 0 0 0 0 0.3356 0.5060 1.3128 H 0 0 0 0 0 0 2.0254 -0.0786 -1.9206 H 0 0 0 0 0 0 2.8879 3.3309 -2.0703 H 0 0 0 0 0 0 5.6735 5.1038 -3.5484 H 0 0 0 0 0 0 3.9690 5.2863 -3.1487 H 0 0 0 0 0 0 7.2049 3.4034 -2.1060 H 0 0 0 0 0 0 8.0538 3.6407 -0.6304 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00547566 > -12.4941 > 0.000112441 > 1 > ZINC00547566-406 $$$$ ZINC00547567 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.4433 2.4863 -0.8747 C 0 0 0 0 0 0 2.2815 3.2804 -1.0562 O 0 0 0 0 0 0 1.1866 3.0472 -0.2487 C 0 0 0 0 0 0 1.1547 2.0458 0.7518 C 0 0 0 0 0 0 0.0053 1.8622 1.5390 C 0 0 0 0 0 0 -1.1238 2.6745 1.3367 C 0 0 0 0 0 0 -1.1229 3.6815 0.3468 C 0 0 0 0 0 0 0.0465 3.8625 -0.4478 C 0 0 0 0 0 0 0.1130 4.8206 -1.4236 O 0 0 0 0 0 0 -2.3594 4.4829 0.2109 C 0 0 0 0 0 0 -2.4923 5.4378 -0.6399 N 0 0 0 0 0 0 -3.6734 6.0970 -0.6682 N 0 0 0 0 0 0 -3.9112 7.1496 -1.4664 C 0 0 0 0 0 0 -3.0756 7.6198 -2.2376 O 0 0 0 0 0 0 -5.2831 7.8030 -1.3660 C 0 0 0 0 0 0 -5.3101 8.7189 -0.2456 N 0 0 0 0 0 0 -4.6321 9.8472 -0.0018 C 0 0 0 0 0 0 -4.9767 10.3760 1.1575 N 0 0 0 0 0 0 -5.9281 9.4938 1.6422 N 0 0 0 0 0 0 -6.1304 8.5079 0.8133 N 0 0 0 0 0 0 -3.6902 10.3559 -0.8748 N 0 0 0 0 0 0 3.2384 1.4313 -1.0607 H 0 0 0 0 0 0 4.2075 2.8030 -1.5844 H 0 0 0 0 0 0 3.8557 2.6060 0.1280 H 0 0 0 0 0 0 2.0023 1.4039 0.9352 H 0 0 0 0 0 0 -0.0087 1.0956 2.3004 H 0 0 0 0 0 0 -1.9954 2.5144 1.9551 H 0 0 0 0 0 0 -0.6885 5.3285 -1.4790 H 0 0 0 0 0 0 -3.1883 4.2365 0.8768 H 0 0 0 0 0 0 -4.3820 5.7746 -0.0244 H 0 0 0 0 0 0 -5.4946 8.3642 -2.2765 H 0 0 0 0 0 0 -6.0640 7.0507 -1.2533 H 0 0 0 0 0 0 -3.2978 9.7603 -1.5962 H 0 0 0 0 0 0 -3.1113 11.1177 -0.5576 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00547567 > -11.5856 > 0.000114444 > 1 > ZINC00547567-407 $$$$ ZINC00547581 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.7724 3.9591 0.3536 C 0 0 0 0 0 0 -3.3894 5.3192 0.4064 C 0 0 0 0 0 0 -2.0938 5.6507 -0.0179 C 0 0 0 0 0 0 -1.2173 4.6931 -0.4824 C 0 0 0 0 0 0 -1.5752 3.3372 -0.5500 C 0 0 0 0 0 0 -2.8703 2.9635 -0.1064 C 0 0 0 0 0 0 -3.3196 1.5585 -0.1356 C 0 0 0 0 0 0 -2.6714 0.5401 0.3185 N 0 0 0 0 0 0 -1.4952 0.7177 0.9721 N 0 0 0 0 0 0 -0.7409 -0.2788 1.4665 C 0 0 0 0 0 0 -1.0672 -1.4641 1.4076 O 0 0 0 0 0 0 0.5603 0.1131 2.1730 C 0 0 0 0 0 0 1.4191 0.9446 1.3462 N 0 0 3 0 0 0 1.1548 2.2449 1.0832 N 0 0 0 0 0 0 2.2037 2.5294 0.3381 C 0 0 0 0 0 0 3.0720 1.5021 0.1568 N 0 0 0 0 0 0 2.5719 0.4980 0.8031 N 0 0 0 0 0 0 2.3995 3.7722 -0.2515 N 0 0 0 0 0 0 -0.0433 5.2811 -0.8280 O 0 0 0 0 0 0 -0.2081 6.6524 -0.5639 C 0 0 0 0 0 0 -1.4996 6.8692 -0.0572 O 0 0 0 0 0 0 -4.7642 3.6802 0.6810 H 0 0 0 0 0 0 -4.0671 6.0809 0.7632 H 0 0 0 0 0 0 -0.8772 2.6075 -0.9346 H 0 0 0 0 0 0 -4.3026 1.3711 -0.5693 H 0 0 0 0 0 0 -1.1753 1.6748 1.0555 H 0 0 0 0 0 0 0.3281 0.6499 3.0923 H 0 0 0 0 0 0 1.1051 -0.7884 2.4560 H 0 0 0 0 0 0 1.5742 4.3464 -0.3686 H 0 0 0 0 0 0 3.0876 3.8046 -0.9867 H 0 0 0 0 0 0 0.5311 6.9779 0.1697 H 0 0 0 0 0 0 -0.0766 7.2230 -1.4844 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00547581 > -4.60859 > 8.33263e-05 > 1 > ZINC00547581-408 $$$$ ZINC00547582 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.7948 -1.1842 0.5929 C 0 0 0 0 0 0 2.9335 -0.2475 -0.0235 C 0 0 0 0 0 0 1.8452 0.2294 0.7225 C 0 0 0 0 0 0 1.6134 -0.1938 2.0141 C 0 0 0 0 0 0 2.4529 -1.1226 2.6491 C 0 0 0 0 0 0 3.5624 -1.6265 1.9261 C 0 0 0 0 0 0 4.4510 -2.6006 2.5783 C 0 0 0 0 0 0 5.4738 -3.1000 1.9816 N 0 0 0 0 0 0 6.2228 -3.9880 2.6757 N 0 0 0 0 0 0 7.3485 -4.5550 2.2069 C 0 0 0 0 0 0 7.7859 -4.3444 1.0757 O 0 0 0 0 0 0 8.0792 -5.5436 3.1210 C 0 0 0 0 0 0 8.1672 -5.0865 4.4976 N 0 0 3 0 0 0 7.1413 -5.1892 5.3740 N 0 0 0 0 0 0 7.7177 -4.6656 6.4373 C 0 0 0 0 0 0 9.0011 -4.2643 6.2536 N 0 0 0 0 0 0 9.2844 -4.5378 5.0205 N 0 0 0 0 0 0 7.0681 -4.5247 7.6583 N 0 0 0 0 0 0 0.5046 0.4186 2.5012 O 0 0 0 0 0 0 0.0404 1.2503 1.4682 C 0 0 0 0 0 0 0.8901 1.1207 0.3573 O 0 0 0 0 0 0 4.6395 -1.5626 0.0337 H 0 0 0 0 0 0 3.1055 0.0915 -1.0343 H 0 0 0 0 0 0 2.2462 -1.4349 3.6620 H 0 0 0 0 0 0 4.2161 -2.8941 3.6030 H 0 0 0 0 0 0 5.9095 -4.2012 3.6143 H 0 0 0 0 0 0 7.5640 -6.5035 3.0984 H 0 0 0 0 0 0 9.0873 -5.7110 2.7397 H 0 0 0 0 0 0 6.2278 -5.0585 7.8080 H 0 0 0 0 0 0 7.6429 -4.3058 8.4573 H 0 0 0 0 0 0 -0.9729 0.9584 1.1897 H 0 0 0 0 0 0 0.0365 2.2873 1.8063 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00547582 > -6.88344 > 0.000131861 > 1 > ZINC00547582-409 $$$$ ZINC00547673 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.2730 1.9757 0.7778 C 0 0 0 0 0 0 -1.0592 1.6547 1.3620 C 0 0 0 0 0 0 -2.3454 1.9540 1.0093 C 0 0 0 0 0 0 -3.1791 1.3448 1.9888 C 0 0 0 0 0 0 -2.3434 0.7163 2.8705 C 0 0 0 0 0 0 -1.0450 0.9006 2.4953 O 0 0 0 0 0 0 -2.6315 -0.0560 4.0536 C 0 0 0 0 0 0 -1.7145 -0.5886 4.7795 N 0 0 0 0 0 0 -2.1178 -1.2890 5.8666 N 0 0 0 0 0 0 -1.2843 -1.9423 6.6967 C 0 0 0 0 0 0 -0.0614 -1.9337 6.5591 O 0 0 0 0 0 0 -1.8923 -2.6882 7.8918 C 0 0 0 0 0 0 -3.1034 -3.4228 7.5633 N 0 0 1 0 0 0 -3.1589 -4.7691 7.4912 N 0 0 0 0 0 0 -4.4337 -4.9178 7.1974 C 0 0 0 0 0 0 -5.1348 -3.7580 7.0907 N 0 0 0 0 0 0 -4.2907 -2.8113 7.3427 N 0 0 0 0 0 0 -5.0281 -6.1587 6.9987 N 0 0 0 0 0 0 0.8096 1.0629 0.5185 H 0 0 0 0 0 0 0.8814 2.5334 1.4899 H 0 0 0 0 0 0 0.1706 2.5772 -0.1253 H 0 0 0 0 0 0 -2.6483 2.5387 0.1527 H 0 0 0 0 0 0 -4.2576 1.3641 2.0410 H 0 0 0 0 0 0 -3.6864 -0.1697 4.3079 H 0 0 0 0 0 0 -3.1165 -1.3262 6.0227 H 0 0 0 0 0 0 -1.1553 -3.3843 8.2940 H 0 0 0 0 0 0 -2.1196 -1.9723 8.6813 H 0 0 0 0 0 0 -4.4310 -6.9642 6.9027 H 0 0 0 0 0 0 -5.9542 -6.1840 6.6028 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00547673 > -18.7586 > 9.64912e-05 > 1 > 13_S_17_14_12 > 13_S_17_14_12 > ZINC00547673-410 $$$$ ZINC00547835 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.7335 -4.4207 -0.7775 C 0 0 0 0 0 0 -1.1699 -3.0970 -1.0427 O 0 0 0 0 0 0 -0.9126 -2.1144 -0.1078 C 0 0 0 0 0 0 -0.2234 -2.3541 1.1056 C 0 0 0 0 0 0 0.0050 -1.3064 2.0137 C 0 0 0 0 0 0 -0.4509 -0.0094 1.7213 C 0 0 0 0 0 0 -1.1413 0.2613 0.5197 C 0 0 0 0 0 0 -1.3699 -0.8061 -0.3968 C 0 0 0 0 0 0 -2.0326 -0.6112 -1.5790 O 0 0 0 0 0 0 -1.5793 1.6579 0.3038 C 0 0 0 0 0 0 -2.2302 2.0415 -0.7362 N 0 0 0 0 0 0 -2.5697 3.3485 -0.8144 N 0 0 0 0 0 0 -3.2986 3.8742 -1.8145 C 0 0 0 0 0 0 -3.6924 3.2084 -2.7718 O 0 0 0 0 0 0 -3.6005 5.3756 -1.7664 C 0 0 0 0 0 0 -3.9596 5.8414 -0.4375 N 0 0 3 0 0 0 -3.0442 6.0875 0.5284 N 0 0 0 0 0 0 -3.8531 6.4799 1.4921 C 0 0 0 0 0 0 -5.1711 6.4802 1.1685 N 0 0 0 0 0 0 -5.2340 6.0780 -0.0603 N 0 0 0 0 0 0 -3.4023 6.8585 2.7514 N 0 0 0 0 0 0 -1.1984 -4.8209 0.1244 H 0 0 0 0 0 0 -1.0201 -5.0649 -1.6087 H 0 0 0 0 0 0 0.3517 -4.4712 -0.6811 H 0 0 0 0 0 0 0.1410 -3.3364 1.3631 H 0 0 0 0 0 0 0.5316 -1.4998 2.9373 H 0 0 0 0 0 0 -0.2639 0.7799 2.4352 H 0 0 0 0 0 0 -2.3190 0.2895 -1.6838 H 0 0 0 0 0 0 -1.3287 2.3843 1.0790 H 0 0 0 0 0 0 -2.2674 3.9410 -0.0507 H 0 0 0 0 0 0 -2.7285 5.9298 -2.1126 H 0 0 0 0 0 0 -4.4179 5.6016 -2.4524 H 0 0 0 0 0 0 -2.4273 7.0897 2.8491 H 0 0 0 0 0 0 -4.0643 7.3342 3.3450 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00547835 > -9.49137 > 0.000126378 > 1 > ZINC00547835-411 $$$$ ZINC00547875 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -4.4179 4.2754 -0.5200 C 0 0 0 0 0 0 -3.1614 3.4601 -0.2103 C 0 0 0 0 0 0 -2.2922 3.5376 -1.3308 O 0 0 0 0 0 0 -1.0791 2.8854 -1.2597 C 0 0 0 0 0 0 -0.6423 2.1092 -0.1583 C 0 0 0 0 0 0 0.6229 1.4877 -0.1834 C 0 0 0 0 0 0 1.4732 1.6355 -1.2994 C 0 0 0 0 0 0 1.0279 2.3900 -2.4072 C 0 0 0 0 0 0 -0.2321 3.0123 -2.3767 C 0 0 0 0 0 0 -0.6543 3.7563 -3.4343 O 0 0 0 0 0 0 2.7946 0.9805 -1.2917 C 0 0 0 0 0 0 3.9165 1.5315 -1.6107 N 0 0 0 0 0 0 3.9622 2.8567 -1.9009 N 0 0 0 0 0 0 5.0872 3.5246 -2.1961 C 0 0 0 0 0 0 6.2028 3.0064 -2.2386 O 0 0 0 0 0 0 4.9514 5.0204 -2.4485 C 0 0 0 0 0 0 4.9589 5.7333 -1.1884 N 0 0 0 0 0 0 5.8972 5.8566 -0.2414 C 0 0 0 0 0 0 5.4815 6.6167 0.7547 N 0 0 0 0 0 0 4.1975 6.9697 0.3737 N 0 0 0 0 0 0 3.8822 6.4491 -0.7795 N 0 0 0 0 0 0 7.1311 5.2418 -0.3279 N 0 0 0 0 0 0 -4.9297 3.8862 -1.4004 H 0 0 0 0 0 0 -5.1181 4.2455 0.3149 H 0 0 0 0 0 0 -4.1691 5.3197 -0.7105 H 0 0 0 0 0 0 -3.4368 2.4229 -0.0123 H 0 0 0 0 0 0 -2.6740 3.8615 0.6797 H 0 0 0 0 0 0 -1.2570 1.9777 0.7189 H 0 0 0 0 0 0 0.9431 0.9048 0.6690 H 0 0 0 0 0 0 1.6438 2.4880 -3.2899 H 0 0 0 0 0 0 -1.5212 4.0908 -3.2419 H 0 0 0 0 0 0 2.8216 -0.0619 -0.9716 H 0 0 0 0 0 0 3.0800 3.3468 -1.8431 H 0 0 0 0 0 0 5.7888 5.3729 -3.0509 H 0 0 0 0 0 0 4.0346 5.2396 -2.9965 H 0 0 0 0 0 0 7.2538 4.4652 -0.9698 H 0 0 0 0 0 0 7.7166 5.2418 0.4923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00547875 > -23.9326 > 8.87644e-05 > 1 > ZINC00547875-412 $$$$ ZINC00547952 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -3.3974 4.5316 -2.8869 C 0 0 0 0 0 0 -2.5109 3.5655 -2.0994 C 0 0 0 0 0 0 -1.1550 3.8479 -2.4138 O 0 0 0 0 0 0 -0.1743 3.0968 -1.8001 C 0 0 0 0 0 0 -0.4173 2.0422 -0.8874 C 0 0 0 0 0 0 0.6602 1.3359 -0.3164 C 0 0 0 0 0 0 1.9926 1.6731 -0.6355 C 0 0 0 0 0 0 2.2350 2.7152 -1.5589 C 0 0 0 0 0 0 1.1561 3.4188 -2.1268 C 0 0 0 0 0 0 1.3696 4.4294 -3.0139 O 0 0 0 0 0 0 3.0863 0.8964 -0.0214 C 0 0 0 0 0 0 4.1473 1.3691 0.5386 N 0 0 0 0 0 0 4.3159 2.7088 0.6718 N 0 0 0 0 0 0 5.3762 3.2822 1.2675 C 0 0 0 0 0 0 6.2792 2.6372 1.8003 O 0 0 0 0 0 0 5.4132 4.8126 1.3149 C 0 0 0 0 0 0 5.2467 5.4160 0.0040 N 0 0 3 0 0 0 4.0616 5.4454 -0.6451 N 0 0 0 0 0 0 4.4332 6.0777 -1.7399 C 0 0 0 0 0 0 5.7410 6.4418 -1.7732 N 0 0 0 0 0 0 6.2534 6.0225 -0.6607 N 0 0 0 0 0 0 3.5712 6.3275 -2.7989 N 0 0 0 0 0 0 -3.1755 5.5667 -2.6263 H 0 0 0 0 0 0 -3.2454 4.4156 -3.9602 H 0 0 0 0 0 0 -4.4520 4.3526 -2.6771 H 0 0 0 0 0 0 -2.7589 2.5376 -2.3688 H 0 0 0 0 0 0 -2.6894 3.6924 -1.0304 H 0 0 0 0 0 0 -1.4196 1.7546 -0.6098 H 0 0 0 0 0 0 0.4563 0.5335 0.3790 H 0 0 0 0 0 0 3.2451 2.9697 -1.8470 H 0 0 0 0 0 0 0.5179 4.7438 -3.2961 H 0 0 0 0 0 0 2.9707 -0.1881 -0.0262 H 0 0 0 0 0 0 3.5977 3.2920 0.2596 H 0 0 0 0 0 0 4.6251 5.1760 1.9737 H 0 0 0 0 0 0 6.3636 5.1402 1.7382 H 0 0 0 0 0 0 2.7624 5.7124 -2.8585 H 0 0 0 0 0 0 4.0125 6.5687 -3.6710 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00547952 > -24.7636 > 0.000109349 > 1 > ZINC00547952-413 $$$$ ZINC00547981 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.5777 4.5154 0.1967 C 0 0 0 0 0 0 -0.9710 3.5438 1.1553 O 0 0 0 0 0 0 -0.1701 2.4322 1.3185 C 0 0 0 0 0 0 1.0201 2.1827 0.5906 C 0 0 0 0 0 0 1.7662 1.0055 0.8159 C 0 0 0 0 0 0 1.3378 0.0862 1.7997 C 0 0 0 0 0 0 0.1608 0.3298 2.5299 C 0 0 0 0 0 0 -0.5883 1.4923 2.2800 C 0 0 0 0 0 0 -1.7367 1.7310 2.9681 O 0 0 0 0 0 0 2.9940 0.7713 0.0342 C 0 0 0 0 0 0 3.2810 -0.3051 -0.6149 N 0 0 0 0 0 0 2.3637 -1.3015 -0.7089 N 0 0 0 0 0 0 2.5879 -2.4879 -1.2994 C 0 0 0 0 0 0 3.6592 -2.7829 -1.8286 O 0 0 0 0 0 0 1.4273 -3.4868 -1.3464 C 0 0 0 0 0 0 0.7019 -3.5763 -0.0904 N 0 0 3 0 0 0 -0.2368 -2.6770 0.2829 N 0 0 0 0 0 0 -0.5880 -3.2031 1.4393 C 0 0 0 0 0 0 0.0776 -4.3371 1.7765 N 0 0 0 0 0 0 0.8939 -4.5726 0.7999 N 0 0 0 0 0 0 -1.5496 -2.6397 2.2699 N 0 0 0 0 0 0 0.3944 4.9462 0.4408 H 0 0 0 0 0 0 -0.5443 4.0933 -0.8087 H 0 0 0 0 0 0 -1.3043 5.3278 0.1880 H 0 0 0 0 0 0 1.3705 2.8775 -0.1574 H 0 0 0 0 0 0 1.9112 -0.8077 2.0036 H 0 0 0 0 0 0 -0.1687 -0.3760 3.2790 H 0 0 0 0 0 0 -2.0906 2.5648 2.6882 H 0 0 0 0 0 0 3.7154 1.5884 -0.0027 H 0 0 0 0 0 0 1.4603 -1.1112 -0.2916 H 0 0 0 0 0 0 0.7344 -3.1966 -2.1357 H 0 0 0 0 0 0 1.8109 -4.4750 -1.6032 H 0 0 0 0 0 0 -2.1163 -1.8812 1.9238 H 0 0 0 0 0 0 -1.8744 -3.1762 3.0591 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00547981 > -22.0097 > 9.40428e-05 > 1 > ZINC00547981-414 $$$$ ZINC00547982 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.8859 -3.3552 -2.3833 C 0 0 0 0 0 0 -2.0218 -3.3711 -1.5310 O 0 0 0 0 0 0 -2.1485 -2.3619 -0.5981 C 0 0 0 0 0 0 -1.2210 -1.3046 -0.4239 C 0 0 0 0 0 0 -1.4341 -0.3127 0.5600 C 0 0 0 0 0 0 -2.5873 -0.3822 1.3756 C 0 0 0 0 0 0 -3.5126 -1.4291 1.2087 C 0 0 0 0 0 0 -3.2885 -2.4091 0.2266 C 0 0 0 0 0 0 -4.1746 -3.4265 0.0545 O 0 0 0 0 0 0 -0.4487 0.7700 0.7115 C 0 0 0 0 0 0 -0.5852 1.7030 1.5848 N 0 0 0 0 0 0 0.3820 2.6481 1.6367 N 0 0 0 0 0 0 0.3554 3.7093 2.4636 C 0 0 0 0 0 0 -0.5467 3.8955 3.2801 O 0 0 0 0 0 0 1.5281 4.6975 2.4112 C 0 0 0 0 0 0 1.9714 5.0018 1.0601 N 0 0 3 0 0 0 1.7545 6.1893 0.4572 N 0 0 0 0 0 0 2.3514 5.9600 -0.6937 C 0 0 0 0 0 0 2.9039 4.7238 -0.8148 N 0 0 0 0 0 0 2.6773 4.1248 0.3085 N 0 0 0 0 0 0 2.4104 6.8970 -1.7191 N 0 0 0 0 0 0 -0.9308 -4.2092 -3.0591 H 0 0 0 0 0 0 -0.8590 -2.4525 -2.9953 H 0 0 0 0 0 0 0.0411 -3.4347 -1.8139 H 0 0 0 0 0 0 -0.3375 -1.2394 -1.0395 H 0 0 0 0 0 0 -2.7709 0.3660 2.1344 H 0 0 0 0 0 0 -4.3928 -1.4803 1.8328 H 0 0 0 0 0 0 -3.8629 -3.9846 -0.6452 H 0 0 0 0 0 0 0.4192 0.7624 0.0495 H 0 0 0 0 0 0 1.1456 2.5366 0.9826 H 0 0 0 0 0 0 1.2387 5.6257 2.9053 H 0 0 0 0 0 0 2.3673 4.2858 2.9712 H 0 0 0 0 0 0 1.8349 7.7208 -1.6495 H 0 0 0 0 0 0 2.7279 6.5931 -2.6256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00547982 > -24.4181 > 0.000129313 > 1 > ZINC00547982-415 $$$$ ZINC00548385 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.6404 3.0219 1.2666 C 0 0 0 0 0 0 -0.2676 4.1156 2.0705 C 0 0 0 0 0 0 1.0924 4.3531 2.3463 C 0 0 0 0 0 0 2.0752 3.4873 1.8322 C 0 0 0 0 0 0 1.7017 2.3913 1.0296 C 0 0 0 0 0 0 0.3432 2.1612 0.7265 C 0 0 0 0 0 0 -0.0244 1.0160 -0.1279 C 0 0 0 0 0 0 -0.8199 1.0589 -1.1423 N 0 0 0 0 0 0 -1.2732 2.2590 -1.5849 N 0 0 0 0 0 0 -2.2471 2.4183 -2.4971 C 0 0 0 0 0 0 -2.8049 1.4746 -3.0565 O 0 0 0 0 0 0 -2.6433 3.8504 -2.8701 C 0 0 0 0 0 0 -2.6513 4.7539 -1.7316 N 0 0 3 0 0 0 -1.5543 5.4299 -1.3223 N 0 0 0 0 0 0 -2.0748 6.0886 -0.3071 C 0 0 0 0 0 0 -3.3864 5.8317 -0.0717 N 0 0 0 0 0 0 -3.7496 4.9846 -0.9808 N 0 0 0 0 0 0 -1.3453 6.9700 0.4837 N 0 0 0 0 0 0 1.4652 5.4176 3.1097 O 0 0 0 0 0 0 -1.6889 2.8458 1.0693 H 0 0 0 0 0 0 -1.0343 4.7682 2.4627 H 0 0 0 0 0 0 3.1180 3.6669 2.0512 H 0 0 0 0 0 0 2.4672 1.7377 0.6364 H 0 0 0 0 0 0 0.4214 0.0529 0.1232 H 0 0 0 0 0 0 -0.8428 3.0701 -1.1581 H 0 0 0 0 0 0 -1.9516 4.2297 -3.6219 H 0 0 0 0 0 0 -3.6366 3.8451 -3.3203 H 0 0 0 0 0 0 -0.4701 7.2960 0.1045 H 0 0 0 0 0 0 -1.8855 7.6220 1.0307 H 0 0 0 0 0 0 0.7382 5.9503 3.3937 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00548385 > -19.5711 > 0.000209182 > 1 > ZINC00548385-416 $$$$ ZINC00548386 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.1668 1.9827 1.4919 C 0 0 0 0 0 0 0.1771 2.3493 1.7014 C 0 0 0 0 0 0 0.9213 2.9303 0.6585 C 0 0 0 0 0 0 0.3214 3.1459 -0.5972 C 0 0 0 0 0 0 -1.0227 2.7790 -0.8064 C 0 0 0 0 0 0 -1.7784 2.1940 0.2368 C 0 0 0 0 0 0 -3.1837 1.8015 0.0460 C 0 0 0 0 0 0 -3.7940 1.9677 -1.0730 N 0 0 0 0 0 0 -5.0862 1.5711 -1.1381 N 0 0 0 0 0 0 -5.8652 1.7193 -2.2252 C 0 0 0 0 0 0 -5.4532 2.2035 -3.2793 O 0 0 0 0 0 0 -7.3130 1.2164 -2.1523 C 0 0 0 0 0 0 -7.9758 1.5361 -0.8984 N 0 0 3 0 0 0 -8.9416 2.4718 -0.7863 N 0 0 0 0 0 0 -9.2088 2.3540 0.4977 C 0 0 0 0 0 0 -8.4711 1.4180 1.1515 N 0 0 0 0 0 0 -7.7019 0.8875 0.2576 N 0 0 0 0 0 0 -10.1620 3.1280 1.1496 N 0 0 0 0 0 0 2.2201 3.2801 0.8750 O 0 0 0 0 0 0 -1.7223 1.5381 2.3047 H 0 0 0 0 0 0 0.6390 2.1848 2.6642 H 0 0 0 0 0 0 0.8783 3.5909 -1.4084 H 0 0 0 0 0 0 -1.4704 2.9506 -1.7755 H 0 0 0 0 0 0 -3.7058 1.3575 0.8956 H 0 0 0 0 0 0 -5.4675 1.1661 -0.2930 H 0 0 0 0 0 0 -7.8856 1.6476 -2.9742 H 0 0 0 0 0 0 -7.3228 0.1353 -2.2887 H 0 0 0 0 0 0 -10.5410 3.9265 0.6668 H 0 0 0 0 0 0 -10.1831 3.1072 2.1567 H 0 0 0 0 0 0 2.6430 3.6640 0.1226 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00548386 > -22.0647 > 0.000149895 > 1 > ZINC00548386-417 $$$$ ZINC00550973 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -2.5279 0.0691 -0.6016 C 0 0 0 0 0 0 -1.2526 -0.6033 -0.0765 C 0 0 0 0 0 0 -0.8308 -1.7874 -0.9589 C 0 0 0 0 0 0 -0.1782 0.3798 -0.0022 N 0 0 0 0 0 0 0.8228 0.3845 0.8896 C 0 0 0 0 0 0 0.9417 -0.4746 1.7596 O 0 0 0 0 0 0 1.8450 1.5133 0.7969 C 0 0 0 0 0 0 1.5235 2.7217 -0.5316 S 0 0 0 0 0 0 2.8871 3.8455 -0.3252 C 0 0 0 0 0 0 3.7552 3.5903 0.6497 N 0 0 0 0 0 0 4.7632 4.4546 0.7730 C 0 0 0 0 0 0 4.9082 5.5644 -0.0658 C 0 0 0 0 0 0 3.9244 5.7138 -1.0492 C 0 0 0 0 0 0 2.9115 4.8578 -1.1839 N 0 0 0 0 0 0 3.9487 6.7304 -1.9117 N 0 0 0 0 0 0 5.6340 4.1997 1.7502 N 0 0 0 0 0 0 -2.3900 0.4632 -1.6091 H 0 0 0 0 0 0 -3.3567 -0.6390 -0.6343 H 0 0 0 0 0 0 -2.8315 0.8949 0.0430 H 0 0 0 0 0 0 -1.4614 -0.9785 0.9281 H 0 0 0 0 0 0 0.0560 -2.2790 -0.5561 H 0 0 0 0 0 0 -1.6206 -2.5371 -1.0125 H 0 0 0 0 0 0 -0.6028 -1.4697 -1.9767 H 0 0 0 0 0 0 -0.1732 1.1385 -0.6701 H 0 0 0 0 0 0 1.8685 2.0332 1.7550 H 0 0 0 0 0 0 2.8301 1.0709 0.6471 H 0 0 0 0 0 0 5.7255 6.2603 0.0385 H 0 0 0 0 0 0 3.2216 6.8043 -2.6068 H 0 0 0 0 0 0 4.6651 7.4377 -1.9048 H 0 0 0 0 0 0 6.4322 4.7851 1.9357 H 0 0 0 0 0 0 5.5004 3.3913 2.3383 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 M END > ZINC00550973 > -168.709 > 9.97325e-05 > 1 > ZINC00550973-418 $$$$ ZINC00551407 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.1570 -1.9516 -3.1384 C 0 0 0 0 0 0 -0.1683 -1.1390 -1.9872 C 0 0 0 0 0 0 -1.3560 -0.4861 -1.6061 C 0 0 0 0 0 0 -2.5335 -0.6400 -2.3634 C 0 0 0 0 0 0 -2.5199 -1.4511 -3.5156 C 0 0 0 0 0 0 -1.3325 -2.1065 -3.9019 C 0 0 0 0 0 0 -1.3212 -2.8778 -4.9950 N 0 0 0 0 0 0 -1.3536 0.5460 -0.1391 S 0 0 0 0 0 0 -0.5615 -0.1184 0.9054 O 0 0 0 0 0 0 -2.7242 0.9993 0.1413 O 0 0 0 0 0 0 -0.4588 1.9191 -0.6067 N 0 0 0 0 0 0 -0.8366 2.7779 -1.6320 C 0 0 0 0 0 0 -1.4730 2.4067 -2.6152 O 0 0 0 0 0 0 -0.4505 4.2569 -1.4416 C 0 0 1 0 0 0 0.3127 4.5179 -2.1755 H 0 0 0 0 0 0 -1.6569 5.2089 -1.5317 C 0 0 0 0 0 0 -2.1118 5.3976 -0.0880 C 0 0 0 0 0 0 -0.8587 5.0520 0.6924 C 0 0 0 0 0 0 -0.7106 5.2790 1.8869 O 0 0 0 0 0 0 0.0335 4.4784 -0.1196 O 0 0 0 0 0 0 0.7570 -2.4510 -3.4251 H 0 0 0 0 0 0 0.7230 -1.0150 -1.3903 H 0 0 0 0 0 0 -3.4358 -0.1286 -2.0624 H 0 0 0 0 0 0 -3.4252 -1.5603 -4.0949 H 0 0 0 0 0 0 -0.5017 -3.4002 -5.2698 H 0 0 0 0 0 0 -2.1578 -3.0420 -5.5366 H 0 0 0 0 0 0 0.0101 2.3164 0.2045 H 0 0 0 0 0 0 -1.3446 6.1656 -1.9517 H 0 0 0 0 0 0 -2.4594 4.8245 -2.1633 H 0 0 0 0 0 0 -2.4471 6.4139 0.1192 H 0 0 0 0 0 0 -2.9039 4.6985 0.1823 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M END > ZINC00551407 > 14_R_20_12_16_15 > -47.2569 > 8.72796e-05 > 1 > 14_R_20_12_16_15 > 14_R_20_12_16_15 > ZINC00551407-419 $$$$ ZINC00555117 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 0.1604 6.0257 1.2032 C 0 0 0 0 0 0 0.0044 4.5474 0.8858 C 0 0 0 0 0 0 -1.2923 4.0174 0.7289 C 0 0 0 0 0 0 -1.4740 2.6511 0.4443 C 0 0 0 0 0 0 -0.3616 1.7892 0.3166 C 0 0 0 0 0 0 0.9351 2.3254 0.4754 C 0 0 0 0 0 0 1.1294 3.6954 0.7507 C 0 0 0 0 0 0 2.3824 4.1661 0.9187 N 0 0 0 0 0 0 2.8609 4.3216 2.2909 C 0 0 0 0 0 0 3.6773 3.1338 2.8011 C 0 0 0 0 0 0 3.2160 2.3724 3.6412 O 0 0 0 0 0 0 4.8919 2.9525 2.2997 N 0 0 0 0 0 0 3.5664 4.2512 -0.3477 S 0 0 0 0 0 0 4.7383 4.9353 0.2174 O 0 0 0 0 0 0 3.6822 2.8976 -0.9004 O 0 0 0 0 0 0 2.7852 5.3331 -1.5787 C 0 0 0 0 0 0 -0.5509 0.3546 0.0243 N 0 3 0 0 0 0 0.4441 -0.3531 -0.0901 O 0 0 0 0 0 0 -1.6986 -0.0623 -0.0981 O 0 5 0 0 0 0 0.3482 6.1637 2.2679 H 0 0 0 0 0 0 0.9895 6.4643 0.6494 H 0 0 0 0 0 0 -0.7406 6.5822 0.9442 H 0 0 0 0 0 0 -2.1587 4.6552 0.8312 H 0 0 0 0 0 0 -2.4756 2.2610 0.3296 H 0 0 0 0 0 0 1.7929 1.6721 0.3920 H 0 0 0 0 0 0 3.4564 5.2308 2.3752 H 0 0 0 0 0 0 2.0197 4.4617 2.9713 H 0 0 0 0 0 0 5.2299 3.5788 1.5764 H 0 0 0 0 0 0 5.4245 2.1523 2.5981 H 0 0 0 0 0 0 2.6265 6.3152 -1.1420 H 0 0 0 0 0 0 3.4538 5.4119 -2.4335 H 0 0 0 0 0 0 1.8414 4.8910 -1.8901 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00555117 > -93.9004 > 8.55505e-05 > 1 > ZINC00555117-420 $$$$ ZINC00575784 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.4678 5.8641 0.0536 C 0 0 0 0 0 0 -0.1712 5.2848 0.0496 O 0 0 0 0 0 0 -0.0528 3.9212 -0.1302 C 0 0 0 0 0 0 -1.1584 3.0848 -0.4189 C 0 0 0 0 0 0 -0.9883 1.6968 -0.5457 C 0 0 0 0 0 0 0.2855 1.1282 -0.3825 C 0 0 0 0 0 0 1.4110 1.9356 -0.1090 C 0 0 0 0 0 0 1.2393 3.3442 0.0014 C 0 0 0 0 0 0 2.3195 4.1363 0.3172 O 0 0 0 0 0 0 2.6149 5.2161 -0.5653 C 0 0 0 0 0 0 4.0103 4.9898 -1.1441 C 0 0 0 0 0 0 5.0105 5.4255 -0.5866 O 0 0 0 0 0 0 4.1156 4.2542 -2.2450 N 0 0 0 0 0 0 2.7175 1.2441 0.0465 C 0 0 0 0 0 0 3.8665 1.7785 -0.0121 N 0 0 0 0 0 0 5.0088 0.9934 0.1396 N 0 0 0 0 0 0 6.2617 1.4579 -0.0163 C 0 0 0 0 0 0 7.1757 0.5234 0.1683 N 0 0 0 0 0 0 6.4255 -0.5956 0.4608 N 0 0 0 0 0 0 5.1506 -0.3283 0.4443 N 0 0 0 0 0 0 6.5290 2.7736 -0.3457 N 0 0 0 0 0 0 -1.9545 5.7594 -0.9169 H 0 0 0 0 0 0 -2.1001 5.4254 0.8268 H 0 0 0 0 0 0 -1.3831 6.9301 0.2647 H 0 0 0 0 0 0 -2.1548 3.4820 -0.5360 H 0 0 0 0 0 0 -1.8398 1.0658 -0.7577 H 0 0 0 0 0 0 0.3920 0.0560 -0.4738 H 0 0 0 0 0 0 1.9030 5.3175 -1.3862 H 0 0 0 0 0 0 2.5987 6.1509 -0.0041 H 0 0 0 0 0 0 3.2958 3.8469 -2.6622 H 0 0 0 0 0 0 5.0417 4.0503 -2.5883 H 0 0 0 0 0 0 2.6340 0.1651 0.2070 H 0 0 0 0 0 0 5.7943 3.4647 -0.2296 H 0 0 0 0 0 0 7.4701 3.1071 -0.2206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00575784 > -16.5047 > 9.86765e-05 > 1 > ZINC00575784-421 $$$$ ZINC00575785 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.6807 4.3595 -2.2655 C 0 0 0 0 0 0 -2.9425 3.8203 -2.5645 C 0 0 0 0 0 0 -3.3273 2.5831 -2.0165 C 0 0 0 0 0 0 -2.4553 1.8680 -1.1548 C 0 0 0 0 0 0 -1.1837 2.4191 -0.8484 C 0 0 0 0 0 0 -0.8059 3.6582 -1.4175 C 0 0 0 0 0 0 -0.2388 1.6706 0.0232 C 0 0 0 0 0 0 0.5309 2.0959 0.9441 N 0 0 0 0 0 0 0.4484 3.3997 1.4297 N 0 0 0 0 0 0 1.5191 4.1534 1.7289 C 0 0 0 0 0 0 1.1902 5.3460 2.1862 N 0 0 0 0 0 0 -0.1895 5.3103 2.1797 N 0 0 0 0 0 0 -0.6327 4.1630 1.7474 N 0 0 0 0 0 0 2.8081 3.6864 1.5512 N 0 0 0 0 0 0 -2.7899 0.6555 -0.5827 O 0 0 0 0 0 0 -4.0355 0.0539 -0.9369 C 0 0 0 0 0 0 -4.1903 -1.2671 -0.1808 C 0 0 0 0 0 0 -4.9959 -2.1146 -0.5440 O 0 0 0 0 0 0 -3.4261 -1.4572 0.8887 N 0 0 0 0 0 0 -1.3825 5.3099 -2.6855 H 0 0 0 0 0 0 -3.6180 4.3569 -3.2154 H 0 0 0 0 0 0 -4.3060 2.2090 -2.2749 H 0 0 0 0 0 0 0.1649 4.0829 -1.2051 H 0 0 0 0 0 0 -0.2119 0.5981 -0.1866 H 0 0 0 0 0 0 2.9439 2.7068 1.3578 H 0 0 0 0 0 0 3.5778 4.2118 1.9328 H 0 0 0 0 0 0 -4.8721 0.6997 -0.6664 H 0 0 0 0 0 0 -4.0787 -0.1436 -2.0093 H 0 0 0 0 0 0 -2.7773 -0.7311 1.1492 H 0 0 0 0 0 0 -3.5169 -2.3161 1.4057 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00575785 > -16.4918 > 0.000115788 > 1 > ZINC00575785-422 $$$$ ZINC00575786 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.2658 5.6104 0.0225 C 0 0 0 0 0 0 1.1514 6.4046 0.3365 C 0 0 0 0 0 0 -0.1308 5.8288 0.3843 C 0 0 0 0 0 0 -0.3183 4.4472 0.1213 C 0 0 0 0 0 0 0.8147 3.6403 -0.1862 C 0 0 0 0 0 0 2.0945 4.2391 -0.2376 C 0 0 0 0 0 0 0.7330 2.1810 -0.4632 C 0 0 0 0 0 0 -0.2642 1.4307 -0.2290 N 0 0 0 0 0 0 -0.2158 0.0784 -0.5598 N 0 0 0 0 0 0 -1.1777 -0.7955 -0.2199 C 0 0 0 0 0 0 -0.9295 -2.0182 -0.6472 N 0 0 0 0 0 0 0.2802 -1.8801 -1.2968 N 0 0 0 0 0 0 0.7070 -0.6492 -1.2488 N 0 0 0 0 0 0 -2.2845 -0.4092 0.5151 N 0 0 0 0 0 0 -1.5644 3.8557 0.1341 O 0 0 0 0 0 0 -2.7050 4.6221 0.5135 C 0 0 0 0 0 0 -3.9390 3.7181 0.4677 C 0 0 0 0 0 0 -5.0152 4.0916 0.9169 O 0 0 0 0 0 0 -3.7975 2.5153 -0.0793 N 0 0 0 0 0 0 3.2517 6.0521 -0.0172 H 0 0 0 0 0 0 1.2780 7.4589 0.5376 H 0 0 0 0 0 0 -0.9591 6.4786 0.6217 H 0 0 0 0 0 0 2.9655 3.6437 -0.4729 H 0 0 0 0 0 0 1.6405 1.7523 -0.8988 H 0 0 0 0 0 0 -2.2132 0.4613 1.0200 H 0 0 0 0 0 0 -2.8291 -1.1434 0.9385 H 0 0 0 0 0 0 -2.5906 5.0151 1.5249 H 0 0 0 0 0 0 -2.8608 5.4561 -0.1722 H 0 0 0 0 0 0 -2.8875 2.2573 -0.4353 H 0 0 0 0 0 0 -4.5898 1.8968 -0.1346 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00575786 > -21.8759 > 6.32176e-05 > 1 > ZINC00575786-423 $$$$ ZINC00578248 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.2643 0.0014 0.0022 C 0 0 0 0 0 0 -1.8486 0.1660 1.2863 O 0 0 0 0 0 0 -1.0200 0.1385 2.3857 C 0 0 0 0 0 0 0.3795 -0.0861 2.3237 C 0 0 0 0 0 0 1.1498 -0.1084 3.5035 C 0 0 0 0 0 0 0.5256 0.0874 4.7503 C 0 0 0 0 0 0 -0.8587 0.3265 4.8243 C 0 0 0 0 0 0 -1.6253 0.3458 3.6428 C 0 0 0 0 0 0 1.5018 0.0214 6.2528 S 0 0 0 0 0 0 2.9242 0.1197 5.9004 O 0 0 0 0 0 0 0.9403 0.9788 7.2162 O 0 0 0 0 0 0 1.2127 -1.5803 6.8811 N 0 0 1 0 0 0 -0.0337 -1.7686 7.6631 C 0 0 0 0 0 0 -1.1564 -2.3495 6.8777 C 0 0 0 0 0 0 -0.9200 -3.0286 5.7234 C 0 0 0 0 0 0 -2.1615 -3.3828 5.2293 N 0 0 0 0 0 0 -2.3619 -3.8789 4.3728 H 0 0 0 0 0 0 -3.0650 -2.9121 6.1027 C 0 0 0 0 0 0 -2.5213 -2.2665 7.1341 N 0 0 0 0 0 0 0.4329 -3.2530 5.1105 C 0 0 0 0 0 0 1.5767 -2.8144 6.0914 C 0 0 1 0 0 0 1.6415 -3.6165 6.8280 H 0 0 0 0 0 0 2.9540 -2.8594 5.4053 C 0 0 0 0 0 0 3.0454 -3.2590 4.2443 O 0 0 0 0 0 0 4.0100 -2.4684 6.1341 N 0 0 0 0 0 0 5.1845 -2.1803 5.3868 O 0 0 0 0 0 0 -0.7880 -0.9749 -0.0970 H 0 0 0 0 0 0 -0.5334 0.7838 -0.2070 H 0 0 0 0 0 0 -2.0425 0.0666 -0.7581 H 0 0 0 0 0 0 0.8877 -0.2502 1.3857 H 0 0 0 0 0 0 2.2144 -0.2923 3.4580 H 0 0 0 0 0 0 -1.3281 0.4752 5.7862 H 0 0 0 0 0 0 -2.6903 0.5176 3.7008 H 0 0 0 0 0 0 0.1905 -2.4304 8.4994 H 0 0 0 0 0 0 -0.3464 -0.8335 8.1262 H 0 0 0 0 0 0 -4.1333 -3.0326 5.9828 H 0 0 0 0 0 0 0.4797 -2.7030 4.1712 H 0 0 0 0 0 0 0.5437 -4.3080 4.8563 H 0 0 0 0 0 0 3.8891 -1.7961 6.8811 H 0 0 0 0 0 0 5.8502 -2.0358 6.0410 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC00578248 > 21_S_12_23_20_22 > -6.87721 > 6.06061e-05 > 1 > 12_S_9_21_13 > 21_S_12_23_20_22 > 12_S_9_21_13 > 21_S_12_23_20_22 > ZINC00578248-424 $$$$ ZINC00592031 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.5839 4.5238 -0.0062 C 0 0 0 0 0 0 1.5339 3.4263 -0.0019 N 0 0 0 0 0 0 1.2545 2.0721 -0.0474 C 0 0 0 0 0 0 2.4218 1.3761 -0.0230 C 0 0 0 0 0 0 3.5219 2.2790 0.0419 C 0 0 0 0 0 0 2.9197 3.5146 0.0543 C 0 0 0 0 0 0 3.9042 5.2799 0.1524 Br 0 0 0 0 0 0 4.9939 1.9488 0.1069 C 0 0 2 0 0 0 5.1427 0.8874 -0.0995 H 0 0 0 0 0 0 5.6472 2.3268 1.4413 C 0 0 2 0 0 0 5.2475 3.2681 1.8196 H 0 0 0 0 0 0 7.1190 2.4934 1.0640 C 0 0 2 0 0 0 7.5727 3.3058 1.6345 H 0 0 0 0 0 0 7.1015 2.7816 -0.4512 C 0 0 1 0 0 0 7.6873 2.0349 -0.9909 H 0 0 0 0 0 0 5.7408 2.6878 -0.8500 O 0 0 0 0 0 0 7.5690 4.1991 -0.8106 C 0 0 0 0 0 0 7.6821 4.2874 -2.2137 O 0 0 0 0 0 0 7.8325 1.2827 1.3363 O 0 0 0 0 0 0 5.5783 1.3127 2.4214 O 0 0 0 0 0 0 2.4402 -0.0299 -0.0569 N 0 0 0 0 0 0 1.2843 -0.6277 -0.1026 C 0 0 0 0 0 0 0.0501 0.0535 -0.1294 N 0 0 0 0 0 0 -0.8165 -0.4505 -0.1674 H 0 0 0 0 0 0 -0.0508 1.3987 -0.1067 C 0 0 0 0 0 0 -1.1252 1.9975 -0.1322 O 0 0 0 0 0 0 1.1580 -1.9960 -0.1315 N 0 0 0 0 0 0 -0.0242 4.4792 -0.9099 H 0 0 0 0 0 0 -0.0674 4.4481 0.8647 H 0 0 0 0 0 0 1.0983 5.4835 0.0225 H 0 0 0 0 0 0 6.8744 4.9532 -0.4379 H 0 0 0 0 0 0 8.5460 4.4072 -0.3729 H 0 0 0 0 0 0 6.8445 4.0261 -2.5750 H 0 0 0 0 0 0 8.7201 1.3764 1.0193 H 0 0 0 0 0 0 6.3841 0.8227 2.2599 H 0 0 0 0 0 0 0.2986 -2.5191 -0.1502 H 0 0 0 0 0 0 1.9804 -2.5809 -0.1013 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 25 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 27 36 1 0 0 0 27 37 1 0 0 0 M END > ZINC00592031 > 8_R_16_10_5_9 > 10_R_20_12_8_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > -1.93755 > 5.76534e-05 > 1 > 8_R_16_10_5_9 > 10_R_20_12_8_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > 8_R_16_10_5_9 > 10_R_20_12_8_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > ZINC00592031-425 $$$$ ZINC00592031 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.3225 4.4263 -0.8328 C 0 0 0 0 0 0 1.3767 3.4611 -0.5740 N 0 0 0 0 0 0 1.2345 2.1902 -0.0421 C 0 0 0 0 0 0 2.4588 1.6213 0.0272 C 0 0 0 0 0 0 3.4669 2.5054 -0.4505 C 0 0 0 0 0 0 2.7402 3.6164 -0.8159 C 0 0 0 0 0 0 3.5153 5.3012 -1.6249 Br 0 0 0 0 0 0 4.9510 2.2332 -0.5566 C 0 0 2 0 0 0 5.1479 1.6916 -1.4838 H 0 0 0 0 0 0 5.5089 1.4683 0.6487 C 0 0 2 0 0 0 5.0828 1.8575 1.5756 H 0 0 0 0 0 0 7.0062 1.7768 0.5925 C 0 0 2 0 0 0 7.4070 1.9251 1.5970 H 0 0 0 0 0 0 7.0950 3.0565 -0.2672 C 0 0 1 0 0 0 7.6125 2.8509 -1.2066 H 0 0 0 0 0 0 5.7463 3.4049 -0.5450 O 0 0 0 0 0 0 7.7252 4.2540 0.4565 C 0 0 0 0 0 0 7.9171 5.2896 -0.4808 O 0 0 0 0 0 0 7.6838 0.6832 -0.0314 O 0 0 0 0 0 0 5.3373 0.0645 0.5457 O 0 0 0 0 0 0 2.5426 0.3734 0.5149 N 0 0 0 0 0 0 1.4076 -0.3125 0.9368 C 0 0 0 0 0 0 0.2022 0.1778 0.8969 N 0 0 0 0 0 0 3.4962 0.0009 0.5695 H 0 0 0 0 0 0 0.0057 1.4809 0.3998 C 0 0 0 0 0 0 -1.0890 2.0355 0.3205 O 0 0 0 0 0 0 1.6278 -1.5767 1.4167 N 0 0 0 0 0 0 -0.3933 4.0072 -1.5406 H 0 0 0 0 0 0 -0.1979 4.6602 0.0965 H 0 0 0 0 0 0 0.7286 5.3475 -1.2483 H 0 0 0 0 0 0 7.0950 4.5990 1.2777 H 0 0 0 0 0 0 8.6959 3.9860 0.8754 H 0 0 0 0 0 0 7.0783 5.4645 -0.8903 H 0 0 0 0 0 0 8.5943 0.9189 -0.1555 H 0 0 0 0 0 0 6.1924 -0.2033 0.1952 H 0 0 0 0 0 0 0.8554 -2.1417 1.7376 H 0 0 0 0 0 0 2.5188 -2.0415 1.4770 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 25 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 24 1 0 0 0 21 22 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 27 36 1 0 0 0 27 37 1 0 0 0 M END > ZINC00592031 > 8_R_16_10_5_9 > 10_R_20_12_8_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > -23.1282 > 0.000160446 > 1 > 8_R_16_10_5_9 > 10_R_20_12_8_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > 8_R_16_10_5_9 > 10_R_20_12_8_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > ZINC00592031-426 $$$$ ZINC00592031 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.5484 4.5042 -0.0322 C 0 0 0 0 0 0 1.4862 3.3939 -0.0278 N 0 0 0 0 0 0 1.1774 2.0390 -0.0197 C 0 0 0 0 0 0 2.4085 1.3132 -0.0119 C 0 0 0 0 0 0 3.4801 2.2697 -0.0243 C 0 0 0 0 0 0 2.8696 3.4926 -0.0211 C 0 0 0 0 0 0 3.8422 5.2674 0.0190 Br 0 0 0 0 0 0 4.9436 1.9650 0.0167 C 0 0 2 0 0 0 5.1256 0.9170 -0.2312 H 0 0 0 0 0 0 5.5847 2.3070 1.3593 C 0 0 2 0 0 0 5.2342 3.2708 1.7305 H 0 0 0 0 0 0 7.0655 2.3887 1.0021 C 0 0 2 0 0 0 7.5759 3.1267 1.6228 H 0 0 0 0 0 0 7.0684 2.7664 -0.4971 C 0 0 1 0 0 0 7.6152 2.0178 -1.0737 H 0 0 0 0 0 0 5.6966 2.7576 -0.8865 O 0 0 0 0 0 0 7.6224 4.1763 -0.7746 C 0 0 0 0 0 0 8.0306 4.2801 -2.1243 O 0 0 0 0 0 0 7.6704 1.1103 1.2113 O 0 0 0 0 0 0 5.4038 1.2950 2.3206 O 0 0 0 0 0 0 2.4438 -0.0254 -0.0044 N 0 0 0 0 0 0 1.2485 -0.5988 -0.0034 C 0 0 0 0 0 0 0.0479 -0.0428 -0.0028 N 0 0 0 0 0 0 -1.1582 2.8428 -0.0278 H 0 0 0 0 0 0 -0.0101 1.2955 -0.0131 C 0 0 0 0 0 0 -1.2301 1.9044 -0.0133 O 0 0 0 0 0 0 1.2592 -1.9550 -0.0025 N 0 0 0 0 0 0 -0.0981 4.4405 -0.9081 H 0 0 0 0 0 0 -0.0572 4.4818 0.8745 H 0 0 0 0 0 0 1.0734 5.4586 -0.0684 H 0 0 0 0 0 0 6.8794 4.9393 -0.5381 H 0 0 0 0 0 0 8.4976 4.3745 -0.1546 H 0 0 0 0 0 0 8.0673 5.1934 -2.3667 H 0 0 0 0 0 0 8.5363 1.1179 0.8272 H 0 0 0 0 0 0 6.1457 0.7156 2.1519 H 0 0 0 0 0 0 0.3922 -2.4168 0.2186 H 0 0 0 0 0 0 2.1260 -2.4084 0.2346 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 25 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 21 2 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 25 1 0 0 0 24 26 1 0 0 0 25 26 1 0 0 0 27 36 1 0 0 0 27 37 1 0 0 0 M END > ZINC00592031 > 8_R_16_10_5_9 > 10_R_20_12_8_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > -83.5683 > 5.89411e-05 > 1 > 8_R_16_10_5_9 > 10_R_20_12_8_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > 8_R_16_10_5_9 > 10_R_20_12_8_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > ZINC00592031-427 $$$$ ZINC00595862 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -2.4006 -0.5713 -1.0519 C 0 0 0 0 0 0 -3.6189 -1.2245 -1.3197 C 0 0 0 0 0 0 -4.8401 -0.5512 -1.1255 C 0 0 0 0 0 0 -4.8531 0.7876 -0.6665 C 0 0 0 0 0 0 -3.6250 1.4357 -0.3932 C 0 0 0 0 0 0 -2.3938 0.7631 -0.5799 C 0 0 0 0 0 0 -1.2032 1.4874 -0.2898 N 0 0 0 0 0 0 0.0782 1.0977 -0.2319 C 0 0 0 0 0 0 0.4800 -0.0425 -0.4449 O 0 0 0 0 0 0 1.0795 2.1972 0.1389 C 0 0 0 0 0 0 0.4209 3.4390 0.3752 O 0 0 0 0 0 0 -3.6287 3.0737 0.1773 Cl 0 0 0 0 0 0 -6.0471 1.5305 -0.4455 N 0 0 0 0 0 0 -7.3269 1.2558 -0.7348 C 0 0 0 0 0 0 -7.7238 0.2284 -1.2769 O 0 0 0 0 0 0 -8.3332 2.3437 -0.3438 C 0 0 0 0 0 0 -7.6801 3.4662 0.2435 O 0 0 0 0 0 0 -3.6157 -2.5974 -1.7979 C 0 0 0 0 0 0 -3.6132 -3.6895 -2.1783 N 0 0 0 0 0 0 -1.4835 -1.1163 -1.2189 H 0 0 0 0 0 0 -5.7548 -1.0858 -1.3346 H 0 0 0 0 0 0 -1.3037 2.4680 -0.0445 H 0 0 0 0 0 0 1.6280 1.8915 1.0308 H 0 0 0 0 0 0 1.8020 2.3071 -0.6707 H 0 0 0 0 0 0 1.0748 4.0843 0.6028 H 0 0 0 0 0 0 -5.9510 2.4517 -0.0284 H 0 0 0 0 0 0 -8.8818 2.6560 -1.2333 H 0 0 0 0 0 0 -9.0551 1.9238 0.3579 H 0 0 0 0 0 0 -8.3370 4.1106 0.4651 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 19 3 0 0 0 M END > ZINC00595862 > -9.07229 > 9.77919e-05 > 1 > ZINC00595862-428 $$$$ ZINC00615610 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -2.7519 3.4330 -1.0567 C 0 0 0 0 0 0 -1.7363 3.7808 -2.1587 C 0 0 0 0 0 0 -1.8349 5.2672 -2.5276 C 0 0 0 0 0 0 -0.2948 3.4202 -1.7555 C 0 0 0 0 0 0 -0.1553 1.9796 -1.5450 N 0 0 1 0 0 0 0.6778 1.3989 -0.1639 S 0 0 0 0 0 0 0.7337 -0.0631 -0.2932 O 0 0 0 0 0 0 1.9003 2.2027 -0.0213 O 0 0 0 0 0 0 -0.4501 1.8034 1.1676 C 0 0 0 0 0 0 -0.2308 2.9533 1.9489 C 0 0 0 0 0 0 -1.1394 3.2848 2.9735 C 0 0 0 0 0 0 -2.2735 2.4768 3.2129 C 0 0 0 0 0 0 -2.4702 1.3089 2.4336 C 0 0 0 0 0 0 -1.5598 0.9742 1.4120 C 0 0 0 0 0 0 -3.1438 2.8646 4.2674 N 0 0 0 0 0 0 -4.4412 2.5639 4.4141 C 0 0 0 0 0 0 -5.1249 1.9249 3.6302 O 0 0 0 0 0 0 -4.9721 3.0487 5.5221 N 0 0 0 0 0 0 -2.5155 3.9397 -0.1203 H 0 0 0 0 0 0 -3.7611 3.7287 -1.3449 H 0 0 0 0 0 0 -2.7816 2.3624 -0.8563 H 0 0 0 0 0 0 -1.9960 3.2097 -3.0520 H 0 0 0 0 0 0 -1.1513 5.5178 -3.3396 H 0 0 0 0 0 0 -2.8413 5.5262 -2.8584 H 0 0 0 0 0 0 -1.5897 5.9060 -1.6784 H 0 0 0 0 0 0 -0.0024 3.9599 -0.8533 H 0 0 0 0 0 0 0.4112 3.7190 -2.5318 H 0 0 0 0 0 0 -0.9958 1.4363 -1.7275 H 0 0 0 0 0 0 0.6310 3.5751 1.7538 H 0 0 0 0 0 0 -0.9617 4.1720 3.5636 H 0 0 0 0 0 0 -3.3120 0.6537 2.6071 H 0 0 0 0 0 0 -1.7074 0.0867 0.8139 H 0 0 0 0 0 0 -2.7396 3.4828 4.9479 H 0 0 0 0 0 0 -4.4559 3.5667 6.2091 H 0 0 0 0 0 0 -5.9497 2.8393 5.6519 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC00615610 > -60.0853 > 5.26944e-05 > 1 > 5_S_6_4_28 > 5_S_6_4_28 > ZINC00615610-429 $$$$ ZINC00617790 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.5809 7.3654 -2.0535 C 0 0 0 0 0 0 1.0522 5.9467 -1.8740 C 0 0 0 0 0 0 0.1137 5.5720 -2.5737 O 0 0 0 0 0 0 1.7068 5.0825 -0.8513 C 0 0 0 0 0 0 2.8278 5.5188 -0.1048 C 0 0 0 0 0 0 3.4175 4.6736 0.8556 C 0 0 0 0 0 0 2.8987 3.3841 1.0761 C 0 0 0 0 0 0 1.7909 2.9295 0.3281 C 0 0 0 0 0 0 1.1947 3.7847 -0.6224 C 0 0 0 0 0 0 1.2426 1.6445 0.5463 N 0 0 0 0 0 0 1.9108 0.4835 0.4464 C 0 0 0 0 0 0 1.0743 -0.5202 0.6882 N 0 0 0 0 0 0 -0.1479 0.0931 0.9181 N 0 0 0 0 0 0 -0.0564 1.3875 0.8186 N 0 0 0 0 0 0 3.6217 0.3163 0.0265 S 0 0 0 0 0 0 3.7789 -1.4961 0.1901 C 0 0 0 0 0 0 5.1810 -2.0312 -0.0978 C 0 0 0 0 0 0 5.4684 -3.1964 0.1397 O 0 0 0 0 0 0 6.0783 -1.2002 -0.6161 N 0 0 0 0 0 0 2.6169 7.3453 -2.3901 H 0 0 0 0 0 0 0.9878 7.8932 -2.8001 H 0 0 0 0 0 0 1.5192 7.9159 -1.1153 H 0 0 0 0 0 0 3.2493 6.5029 -0.2510 H 0 0 0 0 0 0 4.2677 5.0170 1.4280 H 0 0 0 0 0 0 3.3514 2.7477 1.8233 H 0 0 0 0 0 0 0.3343 3.4374 -1.1797 H 0 0 0 0 0 0 3.4984 -1.7931 1.2016 H 0 0 0 0 0 0 3.0811 -1.9850 -0.4909 H 0 0 0 0 0 0 5.8114 -0.2433 -0.7915 H 0 0 0 0 0 0 7.0027 -1.5484 -0.8111 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 26 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00617790 > -13.1568 > 7.26181e-05 > 1 > ZINC00617790-430 $$$$ ZINC00619536 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -4.9772 3.9251 0.0935 C 0 0 0 0 0 0 -3.6306 3.2331 0.0484 C 0 0 0 0 0 0 -3.5547 1.8422 -0.1637 C 0 0 0 0 0 0 -2.3023 1.1996 -0.2017 C 0 0 0 0 0 0 -1.1145 1.9376 -0.0252 C 0 0 0 0 0 0 -1.1938 3.3321 0.1884 C 0 0 0 0 0 0 -2.4459 3.9754 0.2255 C 0 0 0 0 0 0 0.0616 1.2818 -0.0805 N 0 0 0 0 0 0 1.4356 1.7839 0.0867 C 0 0 1 0 0 0 1.3662 2.5902 0.8133 H 0 0 0 0 0 0 2.4086 0.7533 0.6865 C 0 0 0 0 0 0 3.3411 1.0800 1.6327 C 0 0 0 0 0 0 4.2310 0.1528 2.1413 N 0 0 0 0 0 0 4.9244 0.3961 2.8330 H 0 0 0 0 0 0 4.2397 -1.1635 1.7096 C 0 0 0 0 0 0 5.0334 -1.9789 2.1612 O 0 0 0 0 0 0 3.3073 -1.5050 0.7477 N 0 0 0 0 0 0 3.3057 -2.4579 0.4222 H 0 0 0 0 0 0 2.3730 -0.6368 0.1881 C 0 0 0 0 0 0 1.5905 -1.0838 -0.6528 O 0 0 0 0 0 0 3.5188 2.4692 2.2265 C 0 0 0 0 0 0 2.0027 2.4387 -1.1786 C 0 0 0 0 0 0 3.1388 2.8921 -1.2119 O 0 0 0 0 0 0 1.2035 2.4831 -2.2343 N 0 0 0 0 0 0 -5.3580 3.9405 1.1149 H 0 0 0 0 0 0 -4.8991 4.9538 -0.2596 H 0 0 0 0 0 0 -5.7026 3.4087 -0.5359 H 0 0 0 0 0 0 -4.4556 1.2606 -0.2961 H 0 0 0 0 0 0 -2.2666 0.1320 -0.3636 H 0 0 0 0 0 0 -0.3054 3.9309 0.3187 H 0 0 0 0 0 0 -2.4902 5.0422 0.3907 H 0 0 0 0 0 0 0.0403 0.3068 -0.3673 H 0 0 0 0 0 0 2.6221 2.7686 2.7698 H 0 0 0 0 0 0 4.3589 2.5189 2.9197 H 0 0 0 0 0 0 3.7023 3.1988 1.4367 H 0 0 0 0 0 0 0.2781 2.0992 -2.1070 H 0 0 0 0 0 0 1.5231 2.8894 -3.0965 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 22 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC00619536 > 9_S_8_22_11_10 > -70.6693 > 0.000139972 > 1 > 9_S_8_22_11_10 > 9_S_8_22_11_10 > ZINC00619536-431 $$$$ ZINC00619711 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.8862 -1.1147 2.6381 C 0 0 0 0 0 0 1.6490 -0.9728 1.9685 C 0 0 0 0 0 0 1.6280 -0.2193 0.7846 C 0 0 0 0 0 0 2.7695 0.3683 0.2802 C 0 0 0 0 0 0 4.0095 0.2433 0.9254 C 0 0 0 0 0 0 4.0643 -0.5126 2.1223 C 0 0 0 0 0 0 5.3892 -0.6688 2.8561 C 0 0 0 0 0 0 6.4848 -1.2214 2.0635 N 0 0 0 0 0 0 6.4402 -2.2545 1.2100 C 0 0 0 0 0 0 5.4687 -2.9966 1.1010 O 0 0 0 0 0 0 7.6828 -2.5140 0.3609 C 0 0 0 0 0 0 9.0549 -1.3488 0.6429 S 0 0 0 0 0 0 10.3175 -1.8676 -0.4627 C 0 0 0 0 0 0 11.4991 -1.1953 -0.5152 N 0 0 0 0 0 0 12.0891 -1.9259 -1.4457 C 0 0 0 0 0 0 11.3367 -2.9330 -1.9023 N 0 0 0 0 0 0 11.5734 -3.6161 -2.6063 H 0 0 0 0 0 0 10.1450 -2.9164 -1.2594 N 0 0 0 0 0 0 13.3604 -1.7027 -1.9271 N 0 0 0 0 0 0 2.4715 1.0328 -0.8649 O 0 0 0 0 0 0 1.0972 0.8340 -1.0761 C 0 0 0 0 0 0 0.5768 0.0571 -0.0280 O 0 0 0 0 0 0 2.9296 -1.6996 3.5451 H 0 0 0 0 0 0 0.7490 -1.4322 2.3486 H 0 0 0 0 0 0 4.8928 0.7066 0.5126 H 0 0 0 0 0 0 5.6909 0.3087 3.2329 H 0 0 0 0 0 0 5.2504 -1.3069 3.7298 H 0 0 0 0 0 0 7.3595 -0.7154 2.0695 H 0 0 0 0 0 0 8.0327 -3.5278 0.5567 H 0 0 0 0 0 0 7.3963 -2.4748 -0.6903 H 0 0 0 0 0 0 13.7989 -2.2658 -2.6387 H 0 0 0 0 0 0 13.8975 -0.9307 -1.5583 H 0 0 0 0 0 0 0.9453 0.3158 -2.0236 H 0 0 0 0 0 0 0.5878 1.7978 -1.1053 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00619711 > -40.9598 > 0.000119087 > 1 > ZINC00619711-432 $$$$ ZINC00712182 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.1703 -0.0183 -1.0061 C 0 0 0 0 0 0 -0.0857 1.2347 -0.3666 C 0 0 0 0 0 0 1.1178 1.6206 0.2528 C 0 0 0 0 0 0 2.2325 0.7623 0.2457 C 0 0 0 0 0 0 2.1461 -0.4897 -0.3948 C 0 0 0 0 0 0 0.9434 -0.8849 -1.0253 C 0 0 0 0 0 0 0.8227 -2.0796 -1.6347 N 0 0 0 0 0 0 1.8732 -3.0688 -1.8862 C 0 0 0 0 0 0 2.1330 -4.0035 -0.7153 C 0 0 0 0 0 0 3.0300 -5.0191 -0.7372 C 0 0 0 0 0 0 3.2098 -5.8640 0.4426 C 0 0 0 0 0 0 3.9918 -6.8070 0.5291 O 0 0 0 0 0 0 2.4045 -5.5293 1.5325 N 0 0 0 0 0 0 2.5000 -6.0876 2.3657 H 0 0 0 0 0 0 1.4849 -4.4894 1.5607 C 0 0 0 0 0 0 0.8107 -4.2443 2.5532 O 0 0 0 0 0 0 1.3720 -3.7389 0.4003 N 0 0 0 0 0 0 0.7275 -2.9589 0.3536 H 0 0 0 0 0 0 1.2309 3.1994 1.0905 S 0 0 0 0 0 0 2.2698 4.0171 0.4529 O 0 0 0 0 0 0 -0.1274 3.7153 1.3032 O 0 0 0 0 0 0 1.8185 2.7720 2.6266 N 0 0 0 0 0 0 -1.0992 -0.3017 -1.4795 H 0 0 0 0 0 0 -0.9355 1.9016 -0.3486 H 0 0 0 0 0 0 3.1455 1.0735 0.7323 H 0 0 0 0 0 0 3.0106 -1.1367 -0.3843 H 0 0 0 0 0 0 -0.0655 -2.2824 -2.0757 H 0 0 0 0 0 0 1.5811 -3.6719 -2.7475 H 0 0 0 0 0 0 2.8023 -2.5692 -2.1656 H 0 0 0 0 0 0 3.6186 -5.2133 -1.6218 H 0 0 0 0 0 0 2.1540 3.6180 3.0820 H 0 0 0 0 0 0 1.0593 2.3561 3.1613 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC00712182 > -84.4932 > 8.74687e-05 > 1 > ZINC00712182-433 $$$$ ZINC00804620 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.5995 -1.4018 1.0699 C 0 0 0 0 0 0 -2.9466 -1.8157 1.0980 C 0 0 0 0 0 0 -3.8209 -1.4142 0.0706 C 0 0 0 0 0 0 -3.3609 -0.6104 -0.9900 C 0 0 0 0 0 0 -2.0135 -0.1979 -1.0163 C 0 0 0 0 0 0 -1.1295 -0.5906 0.0133 C 0 0 0 0 0 0 0.3234 -0.1342 -0.0191 C 0 0 0 0 0 0 0.5504 1.3076 0.0576 N 0 0 0 0 0 0 -0.1691 2.2547 0.6728 C 0 0 0 0 0 0 -1.1229 2.0283 1.4126 O 0 0 0 0 0 0 0.2898 3.6965 0.4164 C 0 0 1 0 0 0 -0.4561 4.2016 -0.1993 H 0 0 0 0 0 0 0.5501 4.5082 1.6971 C 0 0 0 0 0 0 1.9703 5.0286 1.5281 C 0 0 0 0 0 0 2.2092 4.9002 0.0294 C 0 0 0 0 0 0 1.5387 3.6911 -0.2833 O 0 0 0 0 0 0 -5.5229 -1.9703 0.1030 S 0 0 0 0 0 0 -6.1641 -1.5357 1.3501 O 0 0 0 0 0 0 -6.1338 -1.7020 -1.2056 O 0 0 0 0 0 0 -5.3646 -3.6595 0.2035 N 0 0 0 0 0 0 -0.9355 -1.6970 1.8693 H 0 0 0 0 0 0 -3.3221 -2.4306 1.9031 H 0 0 0 0 0 0 -4.0439 -0.3096 -1.7711 H 0 0 0 0 0 0 -1.6609 0.4307 -1.8211 H 0 0 0 0 0 0 0.7780 -0.5051 -0.9380 H 0 0 0 0 0 0 0.8696 -0.6021 0.8009 H 0 0 0 0 0 0 1.3237 1.6925 -0.4689 H 0 0 0 0 0 0 -0.1632 5.3301 1.7642 H 0 0 0 0 0 0 0.4520 3.9166 2.6090 H 0 0 0 0 0 0 2.0997 6.0479 1.8930 H 0 0 0 0 0 0 2.6669 4.3847 2.0666 H 0 0 0 0 0 0 1.7544 5.7295 -0.5154 H 0 0 0 0 0 0 3.2679 4.8549 -0.2277 H 0 0 0 0 0 0 -5.0895 -4.0110 -0.7104 H 0 0 0 0 0 0 -6.2662 -4.0415 0.4794 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00804620 > 11_R_16_9_13_12 > -18.9265 > 6.03896e-05 > 1 > 11_R_16_9_13_12 > 11_R_16_9_13_12 > ZINC00804620-434 $$$$ ZINC00804621 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -3.9212 -1.5499 1.0745 C 0 0 0 0 0 0 -2.9317 -0.5464 1.1001 C 0 0 0 0 0 0 -2.8697 0.3984 0.0587 C 0 0 0 0 0 0 -3.7809 0.3455 -1.0135 C 0 0 0 0 0 0 -4.7693 -0.6589 -1.0373 C 0 0 0 0 0 0 -4.8436 -1.6082 0.0063 C 0 0 0 0 0 0 -5.9196 -2.6860 -0.0237 C 0 0 0 0 0 0 -7.3039 -2.2197 0.0273 N 0 0 0 0 0 0 -7.8190 -1.1345 0.6189 C 0 0 0 0 0 0 -7.1872 -0.3819 1.3555 O 0 0 0 0 0 0 -9.3062 -0.8790 0.3387 C 0 0 2 0 0 0 -9.4008 0.0063 -0.2923 H 0 0 0 0 0 0 -10.1632 -0.7147 1.6056 C 0 0 0 0 0 0 -11.2789 -1.7360 1.4376 C 0 0 0 0 0 0 -11.2556 -2.0305 -0.0565 C 0 0 0 0 0 0 -9.8695 -1.9997 -0.3513 O 0 0 0 0 0 0 -1.5902 1.6510 0.0886 S 0 0 0 0 0 0 -1.6956 2.4397 1.3223 O 0 0 0 0 0 0 -1.5281 2.2962 -1.2295 O 0 0 0 0 0 0 -0.1671 0.7315 0.2224 N 0 0 0 0 0 0 -3.9771 -2.2627 1.8844 H 0 0 0 0 0 0 -2.2237 -0.4851 1.9138 H 0 0 0 0 0 0 -3.7214 1.0780 -1.8053 H 0 0 0 0 0 0 -5.4789 -0.6936 -1.8512 H 0 0 0 0 0 0 -5.7887 -3.2747 -0.9320 H 0 0 0 0 0 0 -5.7682 -3.3737 0.8091 H 0 0 0 0 0 0 -7.9957 -2.7357 -0.5005 H 0 0 0 0 0 0 -9.6054 -0.8869 2.5279 H 0 0 0 0 0 0 -10.5630 0.2986 1.6517 H 0 0 0 0 0 0 -11.0373 -2.6428 1.9936 H 0 0 0 0 0 0 -12.2473 -1.3740 1.7841 H 0 0 0 0 0 0 -11.7015 -2.9941 -0.3046 H 0 0 0 0 0 0 -11.7733 -1.2525 -0.6204 H 0 0 0 0 0 0 0.0296 0.3109 -0.6825 H 0 0 0 0 0 0 0.5848 1.3586 0.4986 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00804621 > 11_S_16_9_13_12 > -18.9265 > 4.44055e-05 > 1 > 11_S_16_9_13_12 > 11_S_16_9_13_12 > ZINC00804621-435 $$$$ ZINC00806176 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.0031 1.5735 0.4666 C 0 0 0 0 0 0 0.0470 0.0645 0.2688 C 0 0 0 0 0 0 0.0556 -0.7547 1.4211 C 0 0 0 0 0 0 0.0901 -2.1568 1.3053 C 0 0 0 0 0 0 0.1233 -2.7423 0.0286 C 0 0 0 0 0 0 0.1143 -1.9429 -1.1274 C 0 0 0 0 0 0 0.0712 -0.5317 -1.0259 C 0 0 0 0 0 0 0.0868 0.2874 -2.2901 C 0 0 0 0 0 0 0.7972 1.2868 -2.3883 O 0 0 0 0 0 0 -0.7563 -0.1515 -3.2357 N 0 0 0 0 0 0 -0.9860 0.3602 -4.5284 C 0 0 0 0 0 0 -0.3223 1.4572 -5.1456 C 0 0 0 0 0 0 -0.9128 1.5229 -6.3755 C 0 0 0 0 0 0 -1.8545 0.5496 -6.4976 O 0 0 0 0 0 0 -1.8929 -0.1908 -5.3105 N 0 0 0 0 0 0 -0.7242 2.4191 -7.5494 C 0 0 0 0 0 0 0.1515 -4.5225 -0.1519 S 0 0 0 0 0 0 1.2383 -4.9060 -1.0610 O 0 0 0 0 0 0 0.0029 -5.1374 1.1733 O 0 0 0 0 0 0 -1.3015 -4.8291 -0.9771 N 0 0 0 0 0 0 0.9566 2.0212 0.1832 H 0 0 0 0 0 0 -0.7830 2.0262 -0.1384 H 0 0 0 0 0 0 -0.1908 1.8369 1.5066 H 0 0 0 0 0 0 0.0379 -0.3105 2.4064 H 0 0 0 0 0 0 0.0979 -2.7825 2.1862 H 0 0 0 0 0 0 0.1600 -2.4373 -2.0877 H 0 0 0 0 0 0 -1.3121 -0.9550 -2.9973 H 0 0 0 0 0 0 0.4585 2.0916 -4.7526 H 0 0 0 0 0 0 0.0456 3.1649 -7.3522 H 0 0 0 0 0 0 -0.4249 1.8453 -8.4263 H 0 0 0 0 0 0 -1.6509 2.9414 -7.7868 H 0 0 0 0 0 0 -2.0686 -4.7619 -0.3120 H 0 0 0 0 0 0 -1.2488 -5.7701 -1.3617 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00806176 > -34.6826 > 0.000116582 > 1 > ZINC00806176-436 $$$$ ZINC00812231 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 5.3536 -2.8578 2.8912 C 0 0 0 0 0 0 5.5816 -1.4432 2.3700 C 0 0 0 0 0 0 6.6671 -0.9046 2.5796 O 0 0 0 0 0 0 4.4662 -0.7863 1.6288 C 0 0 0 0 0 0 4.6411 0.5283 1.1417 C 0 0 0 0 0 0 3.6077 1.1789 0.4398 C 0 0 0 0 0 0 2.3793 0.5290 0.2085 C 0 0 0 0 0 0 2.1991 -0.7863 0.6928 C 0 0 0 0 0 0 3.2315 -1.4375 1.3967 C 0 0 0 0 0 0 1.4223 1.1913 -0.4704 N 0 0 0 0 0 0 0.0600 0.7415 -0.6339 C 0 0 2 0 0 0 0.0841 -0.2466 -1.0990 H 0 0 0 0 0 0 -0.6407 1.7662 -1.5667 C 0 0 1 0 0 0 -0.2242 1.6557 -2.5698 H 0 0 0 0 0 0 -2.1507 1.4989 -1.6141 C 0 0 1 0 0 0 -2.3519 0.5845 -2.1756 H 0 0 0 0 0 0 -2.7116 1.3833 -0.1972 C 0 0 2 0 0 0 -2.5750 2.3101 0.3649 H 0 0 0 0 0 0 -1.9343 0.2635 0.5047 C 0 0 1 0 0 0 -2.0086 -0.6895 -0.0254 H 0 0 0 0 0 0 -0.6051 0.6609 0.6007 O 0 0 0 0 0 0 -2.4793 0.0685 1.7857 O 0 0 0 0 0 0 -4.0851 1.0696 -0.2793 O 0 0 0 0 0 0 -2.8097 2.5920 -2.2292 O 0 0 0 0 0 0 -0.4192 3.1040 -1.1644 O 0 0 0 0 0 0 5.1478 -3.5379 2.0654 H 0 0 0 0 0 0 6.2420 -3.2112 3.4143 H 0 0 0 0 0 0 4.5156 -2.8752 3.5873 H 0 0 0 0 0 0 5.5751 1.0477 1.3062 H 0 0 0 0 0 0 3.7708 2.1840 0.0786 H 0 0 0 0 0 0 1.2668 -1.3092 0.5442 H 0 0 0 0 0 0 3.0512 -2.4401 1.7539 H 0 0 0 0 0 0 1.4930 2.2028 -0.5344 H 0 0 0 0 0 0 -2.1525 0.7710 2.3304 H 0 0 0 0 0 0 -4.3055 0.6692 0.5537 H 0 0 0 0 0 0 -3.7248 2.4803 -1.9907 H 0 0 0 0 0 0 -1.1361 3.5786 -1.5752 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 24 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 M END > ZINC00812231 > 11_S_21_10_13_12 > 13_R_25_11_15_14 > 15_S_24_17_13_16 > 17_R_23_19_15_18 > 19_R_21_22_17_20 > 13.2656 > 9.98226e-05 > 1 > 11_S_21_10_13_12 > 13_R_25_11_15_14 > 15_S_24_17_13_16 > 17_R_23_19_15_18 > 19_R_21_22_17_20 > 11_S_21_10_13_12 > 13_R_25_11_15_14 > 15_S_24_17_13_16 > 17_R_23_19_15_18 > 19_R_21_22_17_20 > ZINC00812231-437 $$$$ ZINC00850233 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.0470 -0.7805 -0.3212 C 0 0 0 0 0 0 -0.2913 -0.2490 0.1560 C 0 0 0 0 0 0 -0.4003 0.9439 0.7630 C 0 0 0 0 0 0 -1.4976 -1.1437 -0.0866 C 0 0 0 0 0 0 -1.7782 -1.3426 -1.5045 N 0 0 0 0 0 0 -2.4678 -0.4895 -2.3638 C 0 0 0 0 0 0 -3.1101 0.8000 -2.1058 C 0 0 0 0 0 0 -3.1465 1.3287 -0.9979 O 0 0 0 0 0 0 -3.6688 1.3486 -3.2007 N 0 0 0 0 0 0 -4.1206 2.2388 -3.0784 H 0 0 0 0 0 0 -3.6969 0.8318 -4.4570 C 0 0 0 0 0 0 -4.2505 1.4587 -5.3578 O 0 0 0 0 0 0 -3.0991 -0.3835 -4.6631 N 0 0 0 0 0 0 -2.4648 -1.0625 -3.5887 C 0 0 0 0 0 0 -1.7999 -2.2802 -3.5602 N 0 0 0 0 0 0 -1.4130 -2.3920 -2.2851 C 0 0 0 0 0 0 -0.5095 -3.7721 -1.6588 S 0 0 0 0 0 0 -0.1874 -4.6471 -3.2299 C 0 0 0 0 0 0 0.6529 -5.9147 -3.0815 C 0 0 0 0 0 0 0.9790 -6.5702 -4.0622 O 0 0 0 0 0 0 1.0194 -6.2864 -1.8602 N 0 0 0 0 0 0 -3.1037 -0.9881 -5.9959 C 0 0 0 0 0 0 1.2556 -1.7487 0.1346 H 0 0 0 0 0 0 1.0492 -0.9036 -1.4044 H 0 0 0 0 0 0 1.8614 -0.1037 -0.0608 H 0 0 0 0 0 0 0.4621 1.5715 0.9344 H 0 0 0 0 0 0 -1.3582 1.3174 1.0975 H 0 0 0 0 0 0 -1.3331 -2.1062 0.3975 H 0 0 0 0 0 0 -2.3848 -0.7265 0.3907 H 0 0 0 0 0 0 -1.1361 -4.9167 -3.6956 H 0 0 0 0 0 0 0.3266 -3.9749 -3.9180 H 0 0 0 0 0 0 0.7321 -5.7174 -1.0778 H 0 0 0 0 0 0 1.5725 -7.1203 -1.7509 H 0 0 0 0 0 0 -4.1265 -1.1235 -6.3500 H 0 0 0 0 0 0 -2.5825 -0.3451 -6.7063 H 0 0 0 0 0 0 -2.6173 -1.9635 -6.0142 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00850233 > -73.2293 > 0.000102601 > 1 > ZINC00850233-438 $$$$ ZINC00850233 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.9076 -0.9577 0.2062 C 0 0 0 0 0 0 -0.4460 -0.3449 0.5090 C 0 0 0 0 0 0 -0.5626 0.8597 1.0899 C 0 0 0 0 0 0 -1.6597 -1.1728 0.1221 C 0 0 0 0 0 0 -1.7766 -1.3507 -1.3354 N 0 0 0 0 0 0 -2.2692 -0.4651 -2.2626 C 0 0 0 0 0 0 -2.8541 0.9038 -2.1313 C 0 0 0 0 0 0 -3.0137 1.4549 -1.0485 O 0 0 0 0 0 0 -3.1968 1.4650 -3.3054 N 0 0 0 0 0 0 -3.5906 2.3920 -3.2585 H 0 0 0 0 0 0 -3.0805 0.9297 -4.5452 C 0 0 0 0 0 0 -3.4396 1.5711 -5.5239 O 0 0 0 0 0 0 -2.5587 -0.3297 -4.6538 N 0 0 0 0 0 0 -2.1511 -1.0218 -3.4848 C 0 0 0 0 0 0 -1.3732 -2.4548 -2.0053 C 0 0 0 0 0 0 -0.6416 -3.9063 -1.3031 S 0 0 0 0 0 0 -0.9784 -5.3116 -2.4101 C 0 0 0 0 0 0 -0.2794 -5.1836 -3.7632 C 0 0 0 0 0 0 -0.6991 -4.3800 -4.5942 O 0 0 0 0 0 0 0.8036 -5.9137 -3.9906 N 0 0 0 0 0 0 -2.4173 -0.9478 -5.9766 C 0 0 0 0 0 0 0.9990 -1.9312 0.6893 H 0 0 0 0 0 0 1.0468 -1.0901 -0.8661 H 0 0 0 0 0 0 1.7195 -0.3281 0.5729 H 0 0 0 0 0 0 0.3065 1.4399 1.3660 H 0 0 0 0 0 0 -1.5303 1.2920 1.3042 H 0 0 0 0 0 0 -1.6126 -2.1455 0.6136 H 0 0 0 0 0 0 -2.5753 -0.7000 0.4818 H 0 0 0 0 0 0 -0.6677 -6.2307 -1.9117 H 0 0 0 0 0 0 -2.0545 -5.3938 -2.5676 H 0 0 0 0 0 0 1.1574 -6.5534 -3.2934 H 0 0 0 0 0 0 1.2687 -5.8378 -4.8838 H 0 0 0 0 0 0 -3.3859 -1.0079 -6.4774 H 0 0 0 0 0 0 -1.7577 -0.3504 -6.6093 H 0 0 0 0 0 0 -2.0076 -1.9571 -5.9375 H 0 0 0 0 0 0 -1.5949 -2.2565 -3.3152 N 0 3 0 0 0 0 -1.3367 -2.9418 -4.0344 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 36 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC00850233 > -76.5257 > 9.09404e-05 > 1 > ZINC00850233-439 $$$$ ZINC00895152 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.9249 -2.6924 0.4087 C 0 0 0 0 0 0 -1.5429 -2.1288 0.0444 C 0 0 2 0 0 0 -0.7805 -2.6630 0.6148 H 0 0 0 0 0 0 -1.4082 -0.6057 0.2949 C 0 0 2 0 0 0 -2.0579 -0.0670 -0.3964 H 0 0 0 0 0 0 0.0528 -0.0951 0.1891 C 0 0 1 0 0 0 0.5265 -0.6083 -0.6513 H 0 0 0 0 0 0 0.1112 1.4240 -0.1122 C 0 0 0 0 0 0 1.4900 1.8920 -0.0586 N 0 0 0 0 0 0 2.3058 1.4724 0.9794 C 0 0 0 0 0 0 3.3806 2.1282 1.2860 N 0 0 0 0 0 0 4.1376 1.6574 2.3654 C 0 0 0 0 0 0 3.9035 0.6366 3.1322 N 0 0 0 0 0 0 2.7614 -0.1439 2.8983 C 0 0 0 0 0 0 2.4697 -1.1175 3.5951 O 0 0 0 0 0 0 1.8501 0.2294 1.7322 C 0 0 0 0 0 0 0.7927 -0.4299 1.4222 N 0 0 0 0 0 0 5.2645 2.3743 2.6404 N 0 0 0 0 0 0 -1.8112 -0.3064 1.6112 O 0 0 0 0 0 0 -1.3428 -2.3966 -1.3294 O 0 0 0 0 0 0 -3.7253 -2.1737 -0.1189 H 0 0 0 0 0 0 -2.9927 -3.7547 0.1723 H 0 0 0 0 0 0 -3.1187 -2.5890 1.4770 H 0 0 0 0 0 0 -0.3096 1.6330 -1.0963 H 0 0 0 0 0 0 -0.4848 1.9788 0.6151 H 0 0 0 0 0 0 1.7130 2.7239 -0.5803 H 0 0 0 0 0 0 5.5329 3.1811 2.1028 H 0 0 0 0 0 0 5.8912 2.1357 3.3911 H 0 0 0 0 0 0 -1.0114 -0.4441 2.1140 H 0 0 0 0 0 0 -2.0889 -2.0728 -1.8105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00895152 > 2_R_20_4_1_3 > 4_S_19_2_6_5 > 6_R_17_4_8_7 > 1.0258 > 0.000136478 > 1 > 2_R_20_4_1_3 > 4_S_19_2_6_5 > 6_R_17_4_8_7 > 2_R_20_4_1_3 > 4_S_19_2_6_5 > 6_R_17_4_8_7 > ZINC00895152-440 $$$$ ZINC00895402 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.9377 8.4663 1.3170 C 0 0 0 0 0 0 0.0900 8.3687 0.0391 C 0 0 1 0 0 0 0.6721 7.9008 -0.7564 H 0 0 0 0 0 0 -1.2033 7.5663 0.2629 C 0 0 0 0 0 0 -2.2567 8.1764 0.4770 O 0 0 0 0 0 0 -1.1211 6.0518 0.2270 C 0 0 0 0 0 0 -0.0389 5.3856 0.0487 N 0 0 0 0 0 0 -0.0335 3.9802 0.0297 C 0 0 0 0 0 0 1.2230 3.2403 -0.1726 C 0 0 0 0 0 0 2.3303 3.7545 -0.3320 O 0 0 0 0 0 0 1.0945 1.8955 -0.1726 N 0 0 0 0 0 0 1.9479 1.3850 -0.3109 H 0 0 0 0 0 0 -0.1211 1.2309 0.0054 C 0 0 0 0 0 0 -1.2273 1.8769 0.1860 N 0 0 0 0 0 0 -1.1788 3.2679 0.1975 C 0 0 0 0 0 0 -2.3950 3.8860 0.3948 N 0 0 0 0 0 0 -2.4785 5.3454 0.4289 C 0 0 0 0 0 0 -0.0254 -0.1409 -0.0293 N 0 0 0 0 0 0 -0.2475 9.6889 -0.3550 O 0 0 0 0 0 0 1.2782 7.4815 1.6402 H 0 0 0 0 0 0 1.8266 9.0740 1.1459 H 0 0 0 0 0 0 0.3804 8.9152 2.1400 H 0 0 0 0 0 0 -3.2308 3.3329 0.5112 H 0 0 0 0 0 0 -3.1698 5.6788 -0.3459 H 0 0 0 0 0 0 -2.8992 5.6532 1.3868 H 0 0 0 0 0 0 0.8177 -0.6743 -0.1698 H 0 0 0 0 0 0 -0.8431 -0.7217 0.0874 H 0 0 0 0 0 0 -1.0816 9.8825 0.0581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 17 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 15 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 M END > ZINC00895402 > 2_S_19_4_1_3 > 27.7519 > 3.45634e-05 > 1 > 2_S_19_4_1_3 > 2_S_19_4_1_3 > ZINC00895402-441 $$$$ ZINC00895402 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.9107 8.4852 1.3393 C 0 0 0 0 0 0 0.1032 8.3612 0.0379 C 0 0 1 0 0 0 0.7128 7.8896 -0.7341 H 0 0 0 0 0 0 -1.1876 7.5497 0.2357 C 0 0 0 0 0 0 -2.2478 8.1511 0.4353 O 0 0 0 0 0 0 -1.0907 6.0308 0.1963 C 0 0 0 0 0 0 -0.0034 5.3692 0.0107 N 0 0 0 0 0 0 -0.0411 3.9565 0.0003 C 0 0 0 0 0 0 1.1152 3.1885 -0.2070 C 0 0 0 0 0 0 2.2897 3.8426 -0.3989 O 0 0 0 0 0 0 1.0956 1.8481 -0.2170 N 0 0 0 0 0 0 2.0790 4.7630 -0.3736 H 0 0 0 0 0 0 -0.0802 1.2798 -0.0273 C 0 0 0 0 0 0 -1.2451 1.8667 0.1863 N 0 0 0 0 0 0 -1.2178 3.2011 0.1945 C 0 0 0 0 0 0 -2.3692 3.8529 0.4017 N 0 0 0 0 0 0 -2.4427 5.3149 0.4047 C 0 0 0 0 0 0 -0.0926 -0.0779 -0.0461 N 0 0 0 0 0 0 -0.2305 9.6705 -0.3888 O 0 0 0 0 0 0 1.2401 7.5092 1.6976 H 0 0 0 0 0 0 1.8036 9.0918 1.1846 H 0 0 0 0 0 0 0.3269 8.9524 2.1336 H 0 0 0 0 0 0 -3.2061 3.3034 0.5199 H 0 0 0 0 0 0 -3.1319 5.6315 -0.3789 H 0 0 0 0 0 0 -2.8709 5.6398 1.3535 H 0 0 0 0 0 0 0.7999 -0.5394 0.0144 H 0 0 0 0 0 0 -0.9075 -0.5358 0.3250 H 0 0 0 0 0 0 -1.0662 9.8806 0.0136 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 17 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 11 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 M END > ZINC00895402 > 2_S_19_4_1_3 > -82.9551 > 4.95348e-05 > 1 > 2_S_19_4_1_3 > 2_S_19_4_1_3 > ZINC00895402-442 $$$$ ZINC00895585 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 5.8815 3.4018 -1.5809 C 0 0 0 0 0 0 6.8882 4.3400 -1.8823 C 0 0 0 0 0 0 7.2372 4.5896 -3.2243 C 0 0 0 0 0 0 6.5814 3.8999 -4.2609 C 0 0 0 0 0 0 5.5757 2.9609 -3.9598 C 0 0 0 0 0 0 5.2177 2.7108 -2.6178 C 0 0 0 0 0 0 4.1410 1.6902 -2.2924 C 0 0 1 0 0 0 3.5210 1.5553 -3.1799 H 0 0 0 0 0 0 4.7381 0.3767 -1.9653 C 0 0 0 0 0 0 5.2134 -0.6483 -1.7062 N 0 0 0 0 0 0 3.3176 2.1412 -1.2037 O 0 0 0 0 0 0 2.0308 1.5737 -1.1738 C 0 0 2 0 0 0 1.5178 1.9092 -2.0880 H 0 0 0 0 0 0 1.3170 2.0467 0.1021 C 0 0 2 0 0 0 1.8949 1.7101 0.9652 H 0 0 0 0 0 0 -0.0944 1.4510 0.1479 C 0 0 1 0 0 0 -0.6757 1.8517 -0.6853 H 0 0 0 0 0 0 -0.0165 -0.0742 0.0197 C 0 0 2 0 0 0 0.5285 -0.4779 0.8750 H 0 0 0 0 0 0 0.7431 -0.4410 -1.2760 C 0 0 1 0 0 0 0.2089 -0.0495 -2.1441 H 0 0 0 0 0 0 2.0435 0.1692 -1.2019 O 0 0 0 0 0 0 0.9697 -1.9457 -1.4733 C 0 0 0 0 0 0 1.6391 -2.2015 -2.7081 O 0 0 0 0 0 0 -1.3355 -0.5992 0.0445 O 0 0 0 0 0 0 -0.7402 1.8144 1.3637 O 0 0 0 0 0 0 1.2613 3.4684 0.1064 O 0 0 0 0 0 0 8.2087 5.4946 -3.5307 O 0 0 0 0 0 0 5.6198 3.2112 -0.5500 H 0 0 0 0 0 0 7.3853 4.8598 -1.0766 H 0 0 0 0 0 0 6.8529 4.0908 -5.2893 H 0 0 0 0 0 0 5.0833 2.4361 -4.7658 H 0 0 0 0 0 0 1.5634 -2.3465 -0.6507 H 0 0 0 0 0 0 0.0155 -2.4748 -1.4684 H 0 0 0 0 0 0 1.9388 -3.1214 -2.7138 H 0 0 0 0 0 0 -1.7712 -0.1642 0.7978 H 0 0 0 0 0 0 -0.6423 2.7788 1.4354 H 0 0 0 0 0 0 2.1725 3.7807 -0.0133 H 0 0 0 0 0 0 8.6121 5.8953 -2.7766 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 11 1 0 0 0 9 10 3 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 28 39 1 0 0 0 M END > ZINC00895585 > 7_S_11_9_6_8 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 29.7605 > 4.74492e-05 > 1 > 7_S_11_9_6_8 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 7_S_11_9_6_8 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > ZINC00895585-443 $$$$ ZINC00895925 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.2907 4.8472 -0.3822 C 0 0 0 0 0 0 0.7566 5.5141 -1.0397 C 0 0 0 0 0 0 2.0388 4.9331 -1.0833 C 0 0 0 0 0 0 2.2765 3.6976 -0.4601 C 0 0 0 0 0 0 1.2298 2.9506 0.1098 N 0 3 0 0 0 0 -0.0489 3.5840 0.1929 C 0 0 0 0 0 0 1.4516 1.5780 0.6968 C 0 0 2 0 0 0 1.7488 1.7818 1.7259 H 0 0 0 0 0 0 2.4672 0.7178 -0.0956 C 0 0 2 0 0 0 2.8329 1.2237 -0.9896 H 0 0 0 0 0 0 1.6542 -0.5183 -0.4939 C 0 0 2 0 0 0 1.9419 -0.8992 -1.4763 H 0 0 0 0 0 0 0.2046 -0.0260 -0.4628 C 0 0 1 0 0 0 -0.4970 -0.8360 -0.2557 H 0 0 0 0 0 0 0.2411 0.8766 0.6434 O 0 0 0 0 0 0 -0.2084 0.6811 -1.7754 C 0 0 0 0 0 0 -1.4594 1.3031 -1.5820 O 0 0 0 0 0 0 1.8441 -1.5559 0.4665 O 0 0 0 0 0 0 3.5354 0.2618 0.7041 O 0 0 0 0 0 0 3.1625 5.5901 -1.8089 C 0 0 0 0 0 0 4.2286 4.9462 -1.8892 O 0 0 0 0 0 0 -1.2719 5.3010 -0.3404 H 0 0 0 0 0 0 0.5960 6.4746 -1.5163 H 0 0 0 0 0 0 3.2711 3.2749 -0.4639 H 0 0 0 0 0 0 -0.8476 3.0385 0.6739 H 0 0 0 0 0 0 0.5195 1.4192 -2.1136 H 0 0 0 0 0 0 -0.2994 -0.0550 -2.5763 H 0 0 0 0 0 0 -1.8348 1.5305 -2.4236 H 0 0 0 0 0 0 1.2789 -2.2882 0.2569 H 0 0 0 0 0 0 3.2640 -0.6246 0.9565 H 0 0 0 0 0 0 2.9670 6.7092 -2.3170 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 19 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 M CHG 2 5 1 31 -1 M END > ZINC00895925 > 7_S_15_5_9_8 > 9_S_19_7_11_10 > 11_S_18_9_13_12 > 13_S_15_11_16_14 > -17.0285 > 0.000135666 > 1 > 7_S_15_5_9_8 > 9_S_19_7_11_10 > 11_S_18_9_13_12 > 13_S_15_11_16_14 > 7_S_15_5_9_8 > 9_S_19_7_11_10 > 11_S_18_9_13_12 > 13_S_15_11_16_14 > ZINC00895925-444 $$$$ ZINC00896017 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -3.5126 4.3269 3.7962 C 0 0 0 0 0 0 -2.6713 4.0274 2.5666 C 0 0 0 0 0 0 -1.4803 3.4070 2.6230 C 0 0 0 0 0 0 -0.5823 3.0855 1.4427 C 0 0 2 0 0 0 0.4012 3.3879 1.7979 H 0 0 0 0 0 0 -0.9018 3.8962 0.1276 C 0 0 2 0 0 0 -2.4617 4.1234 -0.0318 C 0 0 2 0 0 0 -2.5863 5.0133 -0.6495 H 0 0 0 0 0 0 -3.2367 4.4214 1.2621 C 0 0 0 0 0 0 -4.3728 4.8843 1.1400 O 0 0 0 0 0 0 -3.2071 3.1181 -0.6935 O 0 0 0 0 0 0 -0.2507 3.1360 -1.1335 C 0 0 1 0 0 0 1.2971 2.9060 -1.0730 C 0 0 2 0 0 0 1.5918 2.5045 -2.0461 H 0 0 0 0 0 0 1.5315 1.7987 -0.0240 C 0 0 1 0 0 0 1.8992 2.1818 0.9267 H 0 0 0 0 0 0 0.1245 1.1749 0.1273 C 0 0 2 0 0 0 0.1488 0.0848 0.1559 H 0 0 0 0 0 0 -0.6516 1.6632 -1.0712 C 0 0 1 0 0 0 -1.7379 0.9076 -1.8041 C 0 0 0 0 0 0 -0.3833 0.8983 -2.2635 O 0 0 0 0 0 0 -0.5546 1.6617 1.2843 O 0 0 0 0 0 0 2.4946 0.8649 -0.4729 O 0 0 0 0 0 0 2.1267 4.0341 -0.8782 O 0 0 0 0 0 0 -0.6106 3.7877 -2.4983 C 0 0 0 0 0 0 -0.2459 5.3235 0.2690 C 0 0 0 0 0 0 -0.8814 6.2304 1.1532 O 0 0 0 0 0 0 -3.7113 5.3971 3.8659 H 0 0 0 0 0 0 -4.4690 3.8060 3.7377 H 0 0 0 0 0 0 -3.0092 4.0139 4.7108 H 0 0 0 0 0 0 -1.0969 3.1020 3.5849 H 0 0 0 0 0 0 -4.1164 3.3812 -0.6032 H 0 0 0 0 0 0 -2.0878 -0.0325 -1.3838 H 0 0 0 0 0 0 -2.4225 1.4335 -2.4652 H 0 0 0 0 0 0 3.3508 1.2562 -0.4043 H 0 0 0 0 0 0 2.9817 3.8293 -1.2287 H 0 0 0 0 0 0 -0.2424 3.1906 -3.3330 H 0 0 0 0 0 0 -1.6844 3.8889 -2.6448 H 0 0 0 0 0 0 -0.1646 4.7740 -2.6125 H 0 0 0 0 0 0 0.7736 5.2583 0.6409 H 0 0 0 0 0 0 -0.1898 5.8228 -0.6965 H 0 0 0 0 0 0 -0.3884 7.0398 1.1692 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 11 1 0 0 0 9 10 2 0 0 0 11 32 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 24 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 22 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC00896017 > 4_R_22_6_3_5 > 6_S_7_4_26_12 > 7_R_11_9_6_8 > 12_S_19_13_6_25 > 13_R_24_15_12_14 > 15_S_23_17_13_16 > 17_R_22_19_15_18 > 19_S_21_17_20_12 > 109.906 > 0.000119035 > 1 > 4_R_22_6_3_5 > 6_S_7_4_26_12 > 7_R_11_9_6_8 > 12_S_19_13_6_25 > 13_R_24_15_12_14 > 15_S_23_17_13_16 > 17_R_22_19_15_18 > 19_S_21_17_20_12 > 4_R_22_6_3_5 > 6_S_7_4_26_12 > 7_R_11_9_6_8 > 12_S_19_13_6_25 > 13_R_24_15_12_14 > 15_S_23_17_13_16 > 17_R_22_19_15_18 > 19_S_21_17_20_12 > ZINC00896017-445 $$$$ ZINC00896201 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -3.9281 -0.5016 -0.5242 C 0 0 0 0 0 0 -2.4928 -0.2115 -0.9869 C 0 0 1 0 0 0 -2.4402 0.8080 -1.3719 H 0 0 0 0 0 0 -1.4524 -0.4015 0.1425 C 0 0 1 0 0 0 -1.5088 -1.4299 0.5039 H 0 0 0 0 0 0 0.0029 -0.0589 -0.2575 C 0 0 2 0 0 0 0.2159 -0.5025 -1.2317 H 0 0 0 0 0 0 1.0321 -0.6766 0.7453 C 0 0 0 0 0 0 2.2961 0.0554 0.8194 N 0 0 0 0 0 0 2.3758 1.3884 0.4795 C 0 0 0 0 0 0 1.3527 2.0385 -0.1117 C 0 0 0 0 0 0 1.5086 3.4475 -0.4781 C 0 0 0 0 0 0 2.7034 3.9776 -0.1521 N 0 0 0 0 0 0 3.7293 3.2573 0.4728 C 0 0 0 0 0 0 3.5856 2.0047 0.7824 N 0 0 0 0 0 0 0.6416 4.1140 -1.0419 O 0 0 0 0 0 0 0.1742 1.3914 -0.4209 N 0 0 0 0 0 0 -1.7504 0.4784 1.2048 O 0 0 0 0 0 0 -2.2089 -1.1050 -2.0434 O 0 0 0 0 0 0 -4.2234 0.1753 0.2785 H 0 0 0 0 0 0 -4.6464 -0.3751 -1.3340 H 0 0 0 0 0 0 -4.0237 -1.5189 -0.1430 H 0 0 0 0 0 0 0.6089 -0.6672 1.7508 H 0 0 0 0 0 0 1.2185 -1.7226 0.5004 H 0 0 0 0 0 0 3.0689 -0.3670 1.3114 H 0 0 0 0 0 0 4.6367 3.8303 0.6696 H 0 0 0 0 0 0 2.8451 4.9447 -0.3879 H 0 0 0 0 0 0 -0.4181 1.8797 -1.0795 H 0 0 0 0 0 0 -1.1515 1.2094 1.0807 H 0 0 0 0 0 0 -2.8294 -0.9565 -2.7417 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 18 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 16 2 0 0 0 13 27 1 0 0 0 13 14 1 0 0 0 14 26 1 0 0 0 14 15 2 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00896201 > 2_S_19_4_1_3 > 4_R_18_2_6_5 > 6_S_17_4_8_7 > -7.94106 > 9.65827e-05 > 1 > 2_S_19_4_1_3 > 4_R_18_2_6_5 > 6_S_17_4_8_7 > 2_S_19_4_1_3 > 4_R_18_2_6_5 > 6_S_17_4_8_7 > ZINC00896201-446 $$$$ ZINC00896749 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.3504 4.7350 -3.6818 C 0 0 0 0 0 0 0.4344 5.3954 -4.8323 N 0 0 0 0 0 0 1.0377 6.5385 -4.3740 C 0 0 0 0 0 0 1.3113 6.5942 -3.0709 N 0 0 0 0 0 0 0.8658 5.3907 -2.6361 N 0 0 0 0 0 0 0.9365 5.0193 -1.1936 C 0 0 2 0 0 0 0.2374 5.6928 -0.6951 H 0 0 0 0 0 0 2.3856 5.1006 -0.6663 C 0 0 2 0 0 0 3.0790 5.4335 -1.4412 H 0 0 0 0 0 0 2.6708 3.6542 -0.2685 C 0 0 2 0 0 0 3.1673 3.1233 -1.0824 H 0 0 0 0 0 0 1.2704 3.0820 -0.0288 C 0 0 1 0 0 0 0.8824 3.4216 0.9342 H 0 0 0 0 0 0 0.5342 3.6912 -1.0800 O 0 0 0 0 0 0 1.2013 1.5519 -0.1471 C 0 0 0 0 0 0 -0.0551 1.0841 0.3080 O 0 0 0 0 0 0 3.4718 3.6689 0.8922 O 0 0 0 0 0 0 2.5006 5.9480 0.4776 O 0 0 0 0 0 0 1.3634 7.6654 -5.3220 C 0 0 0 0 0 0 1.9187 8.7060 -4.9824 O 0 0 0 0 0 0 0.9922 7.4301 -6.5732 N 0 0 0 0 0 0 -0.0955 3.7538 -3.5919 H 0 0 0 0 0 0 1.9777 1.1045 0.4756 H 0 0 0 0 0 0 1.3806 1.2282 -1.1729 H 0 0 0 0 0 0 -0.0594 0.1394 0.2800 H 0 0 0 0 0 0 3.3061 4.5450 1.2433 H 0 0 0 0 0 0 2.3889 6.8434 0.1840 H 0 0 0 0 0 0 0.5451 6.5336 -6.7170 H 0 0 0 0 0 0 1.1544 8.1082 -7.2947 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 28 1 0 0 0 21 29 1 0 0 0 M END > ZINC00896749 > 6_S_14_5_8_7 > 8_S_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > 29.5722 > 4.9285e-05 > 1 > 6_S_14_5_8_7 > 8_S_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > 6_S_14_5_8_7 > 8_S_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > ZINC00896749-447 $$$$ ZINC00897135 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 4.2974 3.7795 -5.2276 C 0 0 0 0 0 0 4.7253 3.1547 -3.9450 N 0 3 0 0 0 0 3.8950 2.4435 -3.2773 N 0 0 0 0 0 0 4.3260 1.8570 -1.9830 C 0 0 0 0 0 0 3.4287 2.1805 -0.9037 O 0 0 0 0 0 0 2.1300 1.6439 -1.0062 C 0 0 2 0 0 0 1.6804 2.0604 -1.9188 H 0 0 0 0 0 0 1.3438 2.0420 0.2515 C 0 0 2 0 0 0 1.8475 1.6182 1.1225 H 0 0 0 0 0 0 -0.0848 1.4990 0.1496 C 0 0 1 0 0 0 -0.5893 1.9817 -0.6899 H 0 0 0 0 0 0 -0.0440 -0.0137 -0.0880 C 0 0 2 0 0 0 0.4213 -0.4975 0.7729 H 0 0 0 0 0 0 0.7998 -0.3169 -1.3482 C 0 0 1 0 0 0 0.3432 0.1509 -2.2226 H 0 0 0 0 0 0 2.1099 0.2426 -1.1403 O 0 0 0 0 0 0 0.9838 -1.8151 -1.6301 C 0 0 0 0 0 0 1.7408 -2.0278 -2.8222 O 0 0 0 0 0 0 -1.3769 -0.4906 -0.1992 O 0 0 0 0 0 0 -0.8080 1.7946 1.3398 O 0 0 0 0 0 0 1.3342 3.4602 0.3654 O 0 0 0 0 0 0 5.9266 3.3610 -3.6557 O 0 5 0 0 0 0 4.4536 4.8542 -5.1418 H 0 0 0 0 0 0 4.9194 3.3674 -6.0213 H 0 0 0 0 0 0 3.2461 3.5539 -5.4032 H 0 0 0 0 0 0 5.3255 2.1831 -1.6947 H 0 0 0 0 0 0 4.3835 0.7729 -2.0858 H 0 0 0 0 0 0 1.4873 -2.2973 -0.7913 H 0 0 0 0 0 0 0.0101 -2.2958 -1.7372 H 0 0 0 0 0 0 1.8777 -2.9787 -2.9360 H 0 0 0 0 0 0 -1.8539 -0.0957 0.5514 H 0 0 0 0 0 0 -0.6742 2.7441 1.5000 H 0 0 0 0 0 0 2.2645 3.7396 0.3738 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 21 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M CHG 2 2 1 22 -1 M END > ZINC00897135 > 6_R_5_16_8_7 > 8_S_21_6_10_9 > 10_R_20_8_12_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > 1.82337 > 0.000101399 > 1 > 6_R_5_16_8_7 > 8_S_21_6_10_9 > 10_R_20_8_12_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > 6_R_5_16_8_7 > 8_S_21_6_10_9 > 10_R_20_8_12_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > ZINC00897135-448 $$$$ ZINC00897470 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 1.4997 -2.4414 3.6975 C 0 0 0 0 0 0 2.2577 -2.2122 2.6081 C 0 0 0 0 0 0 2.6604 -3.3055 1.6213 C 0 0 0 0 0 0 2.0660 -4.5528 1.9290 O 0 0 0 0 0 0 2.7781 -0.8177 2.2943 C 0 0 1 0 0 0 2.6722 -0.2009 3.1881 H 0 0 0 0 0 0 4.2108 -0.8234 1.9267 C 0 0 0 0 0 0 5.3319 -0.8410 1.6334 N 0 0 0 0 0 0 2.0030 -0.2478 1.2283 O 0 0 0 0 0 0 1.9581 1.1574 1.2321 C 0 0 2 0 0 0 1.4573 1.4549 2.1661 H 0 0 0 0 0 0 1.1914 1.6266 -0.0142 C 0 0 2 0 0 0 1.7202 1.2689 -0.8999 H 0 0 0 0 0 0 1.1223 3.1577 -0.0235 C 0 0 1 0 0 0 0.5320 3.4913 0.8326 H 0 0 0 0 0 0 2.5358 3.7401 0.0819 C 0 0 2 0 0 0 3.1121 3.4415 -0.7959 H 0 0 0 0 0 0 3.2270 3.1830 1.3476 C 0 0 1 0 0 0 2.6670 3.4769 2.2377 H 0 0 0 0 0 0 3.2327 1.7484 1.2413 O 0 0 0 0 0 0 4.6875 3.6224 1.5162 C 0 0 0 0 0 0 5.2438 3.0892 2.7181 O 0 0 0 0 0 0 2.4431 5.1569 0.0919 O 0 0 0 0 0 0 0.4862 3.6120 -1.2135 O 0 0 0 0 0 0 -0.1165 1.0669 0.0036 O 0 0 0 0 0 0 1.1295 -3.4299 3.9296 H 0 0 0 0 0 0 1.2336 -1.6460 4.3772 H 0 0 0 0 0 0 2.3651 -3.0075 0.6138 H 0 0 0 0 0 0 3.7448 -3.4269 1.6226 H 0 0 0 0 0 0 2.3833 -5.2049 1.3212 H 0 0 0 0 0 0 5.2809 3.2880 0.6643 H 0 0 0 0 0 0 4.7521 4.7113 1.5450 H 0 0 0 0 0 0 6.1984 3.2474 2.7154 H 0 0 0 0 0 0 1.8432 5.3805 -0.6407 H 0 0 0 0 0 0 -0.3446 3.1111 -1.2756 H 0 0 0 0 0 0 -0.0072 0.1061 0.0912 H 0 0 0 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 3 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 M END > ZINC00897470 > 5_S_9_7_2_6 > 10_S_20_9_12_11 > 12_S_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 25.4892 > 9.04328e-05 > 1 > 5_S_9_7_2_6 > 10_S_20_9_12_11 > 12_S_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 5_S_9_7_2_6 > 10_S_20_9_12_11 > 12_S_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC00897470-449 $$$$ ZINC00897471 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 6.5459 1.2226 -2.4338 C 0 0 0 0 0 0 5.4327 2.2495 -2.7404 C 0 0 0 0 0 0 4.0834 1.4850 -2.7162 C 0 0 2 0 0 0 4.5262 0.0407 -2.7023 C 0 0 0 0 0 0 5.8424 -0.0999 -2.5547 C 0 0 0 0 0 0 3.2421 1.8058 -3.8899 C 0 0 0 0 0 0 2.5792 2.0645 -4.8029 N 0 0 0 0 0 0 3.4233 1.8482 -1.4836 O 0 0 0 0 0 0 2.0874 1.4156 -1.3117 C 0 0 2 0 0 0 1.4886 1.8479 -2.1266 H 0 0 0 0 0 0 1.5949 1.9065 0.0573 C 0 0 2 0 0 0 2.2153 1.4506 0.8315 H 0 0 0 0 0 0 0.1301 1.4969 0.2407 C 0 0 1 0 0 0 -0.4782 2.0023 -0.5125 H 0 0 0 0 0 0 -0.0028 -0.0188 0.0647 C 0 0 2 0 0 0 0.5712 -0.5170 0.8482 H 0 0 0 0 0 0 0.5669 -0.4366 -1.3115 C 0 0 1 0 0 0 -0.0045 0.0321 -2.1152 H 0 0 0 0 0 0 1.9304 0.0189 -1.3741 O 0 0 0 0 0 0 0.5855 -1.9564 -1.5343 C 0 0 0 0 0 0 1.1872 -2.2929 -2.7851 O 0 0 0 0 0 0 -1.3679 -0.3772 0.2198 O 0 0 0 0 0 0 -0.3304 1.8888 1.5298 O 0 0 0 0 0 0 1.7332 3.3209 0.1269 O 0 0 0 0 0 0 6.9332 1.3375 -1.4207 H 0 0 0 0 0 0 7.3761 1.2951 -3.1374 H 0 0 0 0 0 0 5.5996 2.6614 -3.7371 H 0 0 0 0 0 0 5.4477 3.0911 -2.0474 H 0 0 0 0 0 0 3.8210 -0.7729 -2.8087 H 0 0 0 0 0 0 6.3678 -1.0433 -2.5067 H 0 0 0 0 0 0 1.1340 -2.4481 -0.7302 H 0 0 0 0 0 0 -0.4335 -2.3460 -1.5103 H 0 0 0 0 0 0 1.1491 -3.2525 -2.9000 H 0 0 0 0 0 0 -1.6658 0.0888 1.0203 H 0 0 0 0 0 0 -0.0945 2.8279 1.6173 H 0 0 0 0 0 0 2.6642 3.5146 -0.0673 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 30 1 0 0 0 6 7 3 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00897471 > 3_S_8_6_4_2 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 42.5654 > 6.82653e-05 > 1 > 3_S_8_6_4_2 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 3_S_8_6_4_2 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC00897471-450 $$$$ ZINC00897474 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 6.6182 0.1838 2.7979 C 0 0 0 0 0 0 5.2945 -0.1341 3.5141 C 0 0 0 0 0 0 5.2449 0.5231 4.9054 C 0 0 0 0 0 0 4.0771 0.2266 2.6366 C 0 0 1 0 0 0 4.1689 -0.2777 1.6734 H 0 0 0 0 0 0 2.7850 -0.1893 3.2271 C 0 0 0 0 0 0 1.7788 -0.5172 3.6991 N 0 0 0 0 0 0 4.0962 1.6499 2.4408 O 0 0 0 0 0 0 3.4504 2.0840 1.2695 C 0 0 2 0 0 0 4.0194 1.6668 0.4249 H 0 0 0 0 0 0 3.4360 3.6199 1.2619 C 0 0 2 0 0 0 2.8824 3.9634 2.1380 H 0 0 0 0 0 0 2.7570 4.1157 -0.0189 C 0 0 1 0 0 0 3.3587 3.8145 -0.8791 H 0 0 0 0 0 0 1.3618 3.4927 -0.1363 C 0 0 2 0 0 0 0.7490 3.8279 0.7026 H 0 0 0 0 0 0 1.4810 1.9518 -0.0838 C 0 0 1 0 0 0 2.0848 1.5967 -0.9214 H 0 0 0 0 0 0 2.1330 1.6095 1.1521 O 0 0 0 0 0 0 0.1358 1.2134 -0.0961 C 0 0 0 0 0 0 0.3304 -0.2010 -0.0947 O 0 0 0 0 0 0 0.7603 3.9520 -1.3377 O 0 0 0 0 0 0 2.6671 5.5367 -0.0073 O 0 0 0 0 0 0 4.7732 4.0993 1.3413 O 0 0 0 0 0 0 6.6757 -0.3200 1.8325 H 0 0 0 0 0 0 6.7289 1.2540 2.6200 H 0 0 0 0 0 0 7.4744 -0.1432 3.3887 H 0 0 0 0 0 0 5.2643 -1.2140 3.6684 H 0 0 0 0 0 0 4.3408 0.2455 5.4487 H 0 0 0 0 0 0 6.0949 0.2167 5.5157 H 0 0 0 0 0 0 5.2656 1.6111 4.8336 H 0 0 0 0 0 0 -0.4397 1.4931 -0.9799 H 0 0 0 0 0 0 -0.4555 1.4975 0.7753 H 0 0 0 0 0 0 -0.5157 -0.6303 0.0941 H 0 0 0 0 0 0 0.9014 4.9145 -1.3437 H 0 0 0 0 0 0 3.5618 5.8546 0.2008 H 0 0 0 0 0 0 5.1642 3.6855 2.1276 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 3 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC00897474 > 4_S_8_6_2_5 > 9_S_19_8_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 29.5041 > 0.000155636 > 1 > 4_S_8_6_2_5 > 9_S_19_8_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 4_S_8_6_2_5 > 9_S_19_8_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC00897474-451 $$$$ ZINC00897476 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -4.6786 2.8918 4.2449 C 0 0 0 0 0 0 -4.7499 1.4204 3.7998 C 0 0 0 0 0 0 -4.3747 1.1663 2.3238 C 0 0 2 0 0 0 -5.3064 1.9382 1.3687 C 0 0 0 0 0 0 -4.4388 -0.2878 2.0561 C 0 0 0 0 0 0 -4.4815 -1.4258 1.8526 N 0 0 0 0 0 0 -3.0256 1.6685 2.1708 O 0 0 0 0 0 0 -2.2441 1.1815 1.0957 C 0 0 2 0 0 0 -2.1607 0.0904 1.2050 H 0 0 0 0 0 0 -0.8624 1.8462 1.1727 C 0 0 2 0 0 0 -0.9907 2.9242 1.0567 H 0 0 0 0 0 0 0.0244 1.2928 0.0534 C 0 0 1 0 0 0 0.1782 0.2238 0.2155 H 0 0 0 0 0 0 -0.6666 1.5061 -1.2964 C 0 0 2 0 0 0 -0.7762 2.5781 -1.4712 H 0 0 0 0 0 0 -2.0725 0.8603 -1.2724 C 0 0 1 0 0 0 -1.9905 -0.2180 -1.1215 H 0 0 0 0 0 0 -2.7984 1.4372 -0.1713 O 0 0 0 0 0 0 -2.8897 1.1250 -2.5462 C 0 0 0 0 0 0 -4.1994 0.5642 -2.4530 O 0 0 0 0 0 0 0.1604 0.9732 -2.3202 O 0 0 0 0 0 0 1.2931 1.9391 0.0691 O 0 0 0 0 0 0 -0.2868 1.5836 2.4471 O 0 0 0 0 0 0 -3.6878 3.3133 4.0734 H 0 0 0 0 0 0 -5.4022 3.5102 3.7140 H 0 0 0 0 0 0 -4.8943 2.9829 5.3096 H 0 0 0 0 0 0 -5.7542 1.0382 3.9888 H 0 0 0 0 0 0 -4.0864 0.8318 4.4351 H 0 0 0 0 0 0 -5.1621 1.6376 0.3311 H 0 0 0 0 0 0 -6.3528 1.7441 1.6041 H 0 0 0 0 0 0 -5.1415 3.0137 1.4238 H 0 0 0 0 0 0 -2.9720 2.1977 -2.7247 H 0 0 0 0 0 0 -2.3777 0.6964 -3.4093 H 0 0 0 0 0 0 -4.6679 0.7270 -3.2831 H 0 0 0 0 0 0 1.0544 1.3042 -2.1256 H 0 0 0 0 0 0 1.6067 1.8765 0.9872 H 0 0 0 0 0 0 -0.9381 1.8759 3.1049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 3 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC00897476 > 3_R_7_5_2_4 > 8_R_7_18_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 28.7156 > 0.000115495 > 1 > 3_R_7_5_2_4 > 8_R_7_18_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 3_R_7_5_2_4 > 8_R_7_18_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > ZINC00897476-452 $$$$ ZINC00897478 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 3.5808 0.4908 3.5813 C 0 0 0 0 0 0 3.7893 1.7285 2.7269 C 0 0 0 0 0 0 4.2920 2.8646 3.2397 C 0 0 0 0 0 0 3.3755 1.6145 1.2674 C 0 0 1 0 0 0 3.5037 2.5899 0.7955 H 0 0 0 0 0 0 4.2198 0.6560 0.5192 C 0 0 0 0 0 0 4.8830 -0.0987 -0.0598 N 0 0 0 0 0 0 1.9974 1.2208 1.1855 O 0 0 0 0 0 0 1.3437 1.6425 0.0146 C 0 0 2 0 0 0 1.3277 2.7427 0.0423 H 0 0 0 0 0 0 -0.0688 1.0385 -0.0008 C 0 0 2 0 0 0 0.0214 -0.0496 0.0052 H 0 0 0 0 0 0 -0.8059 1.4998 -1.2626 C 0 0 1 0 0 0 -0.9424 2.5824 -1.2179 H 0 0 0 0 0 0 0.0226 1.1471 -2.5026 C 0 0 2 0 0 0 0.1226 0.0620 -2.5690 H 0 0 0 0 0 0 1.4309 1.7722 -2.3738 C 0 0 1 0 0 0 1.3514 2.8595 -2.3135 H 0 0 0 0 0 0 2.0183 1.2701 -1.1605 O 0 0 0 0 0 0 2.3903 1.4096 -3.5151 C 0 0 0 0 0 0 3.6538 2.0516 -3.3419 O 0 0 0 0 0 0 -0.6710 1.6012 -3.6553 O 0 0 0 0 0 0 -2.0891 0.8866 -1.3321 O 0 0 0 0 0 0 -0.7666 1.4526 1.1678 O 0 0 0 0 0 0 4.1479 -0.3511 3.1824 H 0 0 0 0 0 0 3.9026 0.6547 4.6103 H 0 0 0 0 0 0 2.5265 0.2130 3.5990 H 0 0 0 0 0 0 4.5743 2.9343 4.2806 H 0 0 0 0 0 0 4.4311 3.7465 2.6306 H 0 0 0 0 0 0 2.5365 0.3293 -3.5532 H 0 0 0 0 0 0 1.9657 1.7102 -4.4742 H 0 0 0 0 0 0 4.2844 1.6689 -3.9680 H 0 0 0 0 0 0 -1.5876 1.2961 -3.5403 H 0 0 0 0 0 0 -2.5026 1.0434 -0.4665 H 0 0 0 0 0 0 -0.2112 1.2009 1.9233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 3 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC00897478 > 4_S_8_6_2_5 > 9_S_19_8_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 31.2004 > 9.83303e-05 > 1 > 4_S_8_6_2_5 > 9_S_19_8_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 4_S_8_6_2_5 > 9_S_19_8_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC00897478-453 $$$$ ZINC00897535 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.0764 1.1415 -0.1261 C 0 0 0 0 0 0 -1.0779 1.7972 -0.0298 C 0 0 0 0 0 0 -0.7663 3.2049 0.2015 C 0 0 0 0 0 0 -1.5768 4.1136 0.3522 O 0 0 0 0 0 0 0.5770 3.3296 0.2208 O 0 0 0 0 0 0 1.2347 2.0825 0.0337 C 0 0 1 0 0 0 1.8294 2.0933 -0.8803 H 0 0 0 0 0 0 2.0961 1.7453 1.2579 C 0 0 0 0 0 0 3.2533 2.5863 1.2223 O 0 0 0 0 0 0 4.1493 2.3768 2.2846 C 0 0 2 0 0 0 3.5686 2.4634 3.2155 H 0 0 0 0 0 0 5.2591 3.4345 2.1983 C 0 0 2 0 0 0 5.7784 3.3136 1.2456 H 0 0 0 0 0 0 6.2331 3.2398 3.3634 C 0 0 1 0 0 0 5.7058 3.4224 4.3021 H 0 0 0 0 0 0 6.7631 1.8034 3.3524 C 0 0 2 0 0 0 7.3225 1.6389 2.4295 H 0 0 0 0 0 0 5.5775 0.8107 3.4006 C 0 0 1 0 0 0 5.0101 0.9503 4.3229 H 0 0 0 0 0 0 4.7262 1.0919 2.2738 O 0 0 0 0 0 0 6.0036 -0.6618 3.2974 C 0 0 0 0 0 0 4.8767 -1.5374 3.3517 O 0 0 0 0 0 0 7.6546 1.6409 4.4457 O 0 0 0 0 0 0 7.3093 4.1666 3.2629 O 0 0 0 0 0 0 4.6743 4.7304 2.2471 O 0 0 0 0 0 0 0.1982 0.0827 -0.2989 H 0 0 0 0 0 0 -2.0805 1.4034 -0.1020 H 0 0 0 0 0 0 1.5425 1.8984 2.1858 H 0 0 0 0 0 0 2.4106 0.7010 1.2205 H 0 0 0 0 0 0 6.5473 -0.8321 2.3675 H 0 0 0 0 0 0 6.6841 -0.9080 4.1140 H 0 0 0 0 0 0 5.1897 -2.4494 3.2774 H 0 0 0 0 0 0 8.2355 2.4211 4.4192 H 0 0 0 0 0 0 6.8932 5.0362 3.1355 H 0 0 0 0 0 0 3.9883 4.7478 1.5593 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 M END > ZINC00897535 > 6_R_5_8_1_7 > 10_S_20_9_12_11 > 12_S_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 16.6239 > 8.88329e-05 > 1 > 6_R_5_8_1_7 > 10_S_20_9_12_11 > 12_S_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 6_R_5_8_1_7 > 10_S_20_9_12_11 > 12_S_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC00897535-454 $$$$ ZINC00897590 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -1.6497 -1.8835 -0.4830 C 0 0 0 0 0 0 -1.3532 -0.6235 0.0985 C 0 0 0 0 0 0 -2.3532 0.0728 0.8457 C 0 0 0 0 0 0 -3.6436 -0.4905 1.0053 C 0 0 0 0 0 0 -3.9028 -1.7339 0.4115 C 0 0 0 0 0 0 -2.9391 -2.4071 -0.3072 C 0 0 0 0 0 0 -3.4487 -3.5771 -0.7686 O 0 0 0 0 0 0 -4.7773 -3.6220 -0.3136 C 0 0 0 0 0 0 -5.0488 -2.4600 0.4264 O 0 0 0 0 0 0 -2.0344 1.3938 1.5009 C 0 0 0 0 0 0 -2.7687 1.8867 2.3522 O 0 0 0 0 0 0 -0.9173 2.0022 1.0887 N 0 0 0 0 0 0 -0.0411 1.5221 0.0230 C 0 0 2 0 0 0 -0.5342 1.8401 -0.8975 H 0 0 0 0 0 0 -0.0197 -0.0033 -0.0276 C 0 0 0 0 0 0 1.1150 -0.7077 -0.1955 C 0 0 0 0 0 0 2.4944 -0.0842 -0.2312 C 0 0 2 0 0 0 3.1858 -0.7549 0.2812 H 0 0 0 0 0 0 2.5291 1.2992 0.4591 C 0 0 1 0 0 0 3.4718 1.7981 0.2240 H 0 0 0 0 0 0 1.3533 2.2123 0.0491 C 0 0 2 0 0 0 1.5580 2.6005 -0.9505 H 0 0 0 0 0 0 1.3672 3.2907 0.9695 O 0 0 0 0 0 0 2.4854 1.1464 1.8730 O 0 0 0 0 0 0 2.9304 0.0309 -1.5672 O 0 0 0 0 0 0 -0.9234 -2.4344 -1.0601 H 0 0 0 0 0 0 -4.4087 0.0192 1.5737 H 0 0 0 0 0 0 -5.4554 -3.6785 -1.1660 H 0 0 0 0 0 0 -4.9193 -4.4990 0.3190 H 0 0 0 0 0 0 -0.6514 2.8829 1.5073 H 0 0 0 0 0 0 1.0830 -1.7860 -0.2315 H 0 0 0 0 0 0 1.6721 2.8700 1.7712 H 0 0 0 0 0 0 3.2598 0.6760 2.1455 H 0 0 0 0 0 0 3.0425 -0.8333 -1.9357 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 15 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 M END > ZINC00897590 > 13_R_12_21_15_14 > 17_R_25_19_16_18 > 19_S_24_21_17_20 > 21_R_23_19_13_22 > 17.4795 > 0.000115083 > 1 > 13_R_12_21_15_14 > 17_R_25_19_16_18 > 19_S_24_21_17_20 > 21_R_23_19_13_22 > 13_R_12_21_15_14 > 17_R_25_19_16_18 > 19_S_24_21_17_20 > 21_R_23_19_13_22 > ZINC00897590-455 $$$$ ZINC00897597 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 5.8613 3.3545 -1.8970 C 0 0 0 0 0 0 4.6901 3.9728 -1.3839 C 0 0 0 0 0 0 4.7489 5.3204 -0.8946 C 0 0 0 0 0 0 5.9786 6.0426 -0.9426 C 0 0 0 0 0 0 7.1094 5.3876 -1.4549 C 0 0 0 0 0 0 7.0528 4.0911 -1.9140 C 0 0 0 0 0 0 8.2784 3.7067 -2.3528 O 0 0 0 0 0 0 9.1167 4.8176 -2.1648 C 0 0 0 0 0 0 8.3748 5.8613 -1.5931 O 0 0 0 0 0 0 6.1013 7.3363 -0.5127 O 0 0 0 0 0 0 3.4923 5.9622 -0.3485 C 0 0 0 0 0 0 3.3755 7.1816 -0.2452 O 0 0 0 0 0 0 2.5301 5.1288 0.0585 N 0 0 0 0 0 0 2.6313 3.6759 -0.0147 C 0 0 2 0 0 0 3.2743 3.3700 0.8135 H 0 0 0 0 0 0 3.3372 3.2391 -1.3277 C 0 0 2 0 0 0 2.7481 3.6087 -2.1697 H 0 0 0 0 0 0 3.3654 1.6868 -1.4261 C 0 0 1 0 0 0 4.0213 1.2693 -0.6600 H 0 0 0 0 0 0 1.9425 1.1097 -1.2866 C 0 0 2 0 0 0 1.3265 1.4878 -2.1069 H 0 0 0 0 0 0 1.2964 1.4997 0.0536 C 0 0 1 0 0 0 1.8629 1.0595 0.8770 H 0 0 0 0 0 0 1.2550 3.0284 0.2311 C 0 0 2 0 0 0 0.9214 3.2555 1.2455 H 0 0 0 0 0 0 0.2840 3.5421 -0.6537 O 0 0 0 0 0 0 -0.0343 1.0066 0.0848 O 0 0 0 0 0 0 1.9997 -0.3049 -1.3875 O 0 0 0 0 0 0 3.7647 1.2181 -2.6984 O 0 0 0 0 0 0 5.8726 2.3461 -2.2788 H 0 0 0 0 0 0 9.5174 5.1412 -3.1261 H 0 0 0 0 0 0 9.9400 4.5497 -1.5018 H 0 0 0 0 0 0 5.2479 7.7163 -0.3274 H 0 0 0 0 0 0 1.6421 5.5260 0.3267 H 0 0 0 0 0 0 -0.4361 2.9192 -0.6057 H 0 0 0 0 0 0 0.0173 0.0657 0.1846 H 0 0 0 0 0 0 1.1705 -0.5967 -1.7408 H 0 0 0 0 0 0 3.5253 0.2976 -2.7088 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 29 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 28 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 35 1 0 0 0 27 36 1 0 0 0 28 37 1 0 0 0 29 38 1 0 0 0 M END > ZINC00897597 > 14_R_13_24_16_15 > 16_R_18_14_2_17 > 18_S_29_20_16_19 > 20_R_28_22_18_21 > 22_R_27_20_24_23 > 24_R_26_22_14_25 > 53.5195 > 6.10938e-05 > 1 > 14_R_13_24_16_15 > 16_R_18_14_2_17 > 18_S_29_20_16_19 > 20_R_28_22_18_21 > 22_R_27_20_24_23 > 24_R_26_22_14_25 > 14_R_13_24_16_15 > 16_R_18_14_2_17 > 18_S_29_20_16_19 > 20_R_28_22_18_21 > 22_R_27_20_24_23 > 24_R_26_22_14_25 > ZINC00897597-456 $$$$ ZINC00897606 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 0.8843 6.1486 2.7743 C 0 0 0 0 0 0 0.8529 5.4637 1.6152 C 0 0 0 0 0 0 0.6887 6.1537 0.2635 C 0 0 0 0 0 0 2.0311 6.4959 -0.4045 C 0 0 0 0 0 0 2.7439 5.3312 -0.7810 O 0 0 0 0 0 0 0.9884 3.9866 1.6466 C 0 0 0 0 0 0 1.3605 3.3592 2.6402 O 0 0 0 0 0 0 0.6831 3.4232 0.4618 O 0 0 0 0 0 0 0.8983 2.0538 0.2173 C 0 0 2 0 0 0 1.3002 1.5970 1.1329 H 0 0 0 0 0 0 1.8723 1.9077 -0.9643 C 0 0 2 0 0 0 1.4124 2.3553 -1.8473 H 0 0 0 0 0 0 2.1360 0.4195 -1.2012 C 0 0 1 0 0 0 2.6317 0.0029 -0.3217 H 0 0 0 0 0 0 0.8087 -0.3080 -1.4259 C 0 0 2 0 0 0 0.3330 0.0920 -2.3233 H 0 0 0 0 0 0 -0.1263 -0.0674 -0.2170 C 0 0 1 0 0 0 0.3252 -0.4695 0.6923 H 0 0 0 0 0 0 -0.2933 1.3553 -0.0731 O 0 0 0 0 0 0 -1.5239 -0.6814 -0.3968 C 0 0 0 0 0 0 -2.3422 -0.4714 0.7536 O 0 0 0 0 0 0 1.0790 -1.6849 -1.6450 O 0 0 0 0 0 0 2.9940 0.2489 -2.3251 O 0 0 0 0 0 0 3.0963 2.5840 -0.6927 O 0 0 0 0 0 0 0.7915 7.2236 2.7929 H 0 0 0 0 0 0 1.0033 5.6459 3.7246 H 0 0 0 0 0 0 0.0570 5.5718 -0.4089 H 0 0 0 0 0 0 0.1407 7.0818 0.4291 H 0 0 0 0 0 0 1.8547 7.1005 -1.2956 H 0 0 0 0 0 0 2.6467 7.0960 0.2680 H 0 0 0 0 0 0 3.5570 5.6066 -1.1874 H 0 0 0 0 0 0 -2.0138 -0.2513 -1.2710 H 0 0 0 0 0 0 -1.4361 -1.7540 -0.5762 H 0 0 0 0 0 0 -3.2192 -0.8411 0.5844 H 0 0 0 0 0 0 1.8181 -1.7009 -2.2777 H 0 0 0 0 0 0 3.7438 0.8473 -2.1662 H 0 0 0 0 0 0 2.8853 3.5407 -0.6166 H 0 0 0 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 6 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC00897606 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 13.9776 > 7.45489e-05 > 1 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC00897606-457 $$$$ ZINC00898995 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 9.1214 3.2556 5.4644 C 0 0 0 0 0 0 8.6177 3.6874 4.2234 C 0 0 0 0 0 0 7.2698 3.4297 3.9029 C 0 0 0 0 0 0 6.4906 2.7435 4.8590 C 0 0 0 0 0 0 6.9686 2.3249 6.0499 N 0 0 0 0 0 0 8.2577 2.5797 6.3417 C 0 0 0 0 0 0 6.7184 3.8746 2.5961 C 0 0 0 0 0 0 7.3873 4.4567 1.7415 O 0 0 0 0 0 0 5.4217 3.5740 2.4454 O 0 0 0 0 0 0 4.7594 3.9208 1.2388 C 0 0 0 0 0 0 3.3523 3.3122 1.2513 C 0 0 1 0 0 0 2.8553 3.5821 2.1850 H 0 0 0 0 0 0 2.5027 3.7861 0.0548 C 0 0 1 0 0 0 3.0219 3.5862 -0.8844 H 0 0 0 0 0 0 1.1659 3.0514 0.0918 C 0 0 2 0 0 0 0.6224 3.2997 1.0065 H 0 0 0 0 0 0 1.4130 1.5402 0.0153 C 0 0 1 0 0 0 1.8987 1.2706 -0.9248 H 0 0 0 0 0 0 2.3295 1.1227 1.1870 C 0 0 1 0 0 0 2.6242 0.0764 1.0778 H 0 0 0 0 0 0 3.4992 1.8868 1.1734 O 0 0 0 0 0 0 1.6311 1.2281 2.4086 O 0 0 0 0 0 0 0.1585 0.9031 0.1188 O 0 0 0 0 0 0 0.3844 3.4330 -1.0235 O 0 0 0 0 0 0 2.1768 5.1554 0.1246 O 0 0 0 0 0 0 10.1497 3.4385 5.7393 H 0 0 0 0 0 0 9.2636 4.2092 3.5313 H 0 0 0 0 0 0 5.4508 2.5110 4.6805 H 0 0 0 0 0 0 8.6113 2.2341 7.3019 H 0 0 0 0 0 0 5.3195 3.5630 0.3735 H 0 0 0 0 0 0 4.7000 5.0077 1.1653 H 0 0 0 0 0 0 2.1928 0.8816 3.0885 H 0 0 0 0 0 0 -0.0405 0.8999 1.0488 H 0 0 0 0 0 0 -0.2539 2.7342 -1.1244 H 0 0 0 0 0 0 1.4196 5.2454 -0.4470 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 24 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 M END > ZINC00898995 > 11_S_21_13_10_12 > 13_S_25_15_11_14 > 15_R_24_17_13_16 > 17_S_23_19_15_18 > 19_R_21_22_17_20 > -18.8831 > 0.000105543 > 1 > 11_S_21_13_10_12 > 13_S_25_15_11_14 > 15_R_24_17_13_16 > 17_S_23_19_15_18 > 19_R_21_22_17_20 > 11_S_21_13_10_12 > 13_S_25_15_11_14 > 15_R_24_17_13_16 > 17_S_23_19_15_18 > 19_R_21_22_17_20 > ZINC00898995-458 $$$$ ZINC00900071 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 2.8174 1.2140 1.1992 C 0 0 0 0 0 0 2.4099 1.2672 -0.1695 O 0 0 0 0 0 0 1.2825 2.0961 -0.5168 C 0 0 2 0 0 0 1.5549 3.6043 -0.3247 C 0 0 0 0 0 0 0.3235 4.4958 -0.1157 C 0 0 0 0 0 0 -1.0015 3.8703 -0.5994 C 0 0 1 0 0 0 -1.2654 2.5039 0.0603 C 0 0 0 0 0 0 -0.0310 1.6077 0.1431 C 0 0 0 0 0 0 -0.1270 0.5071 0.6891 O 0 0 0 0 0 0 -2.1947 4.8198 -0.3700 C 0 0 0 0 0 0 -3.3039 4.3399 -1.1167 O 0 0 0 0 0 0 -0.9827 3.7292 -2.0037 O 0 0 0 0 0 0 2.7638 4.0295 -0.3602 N 0 0 0 0 0 0 3.1436 5.4344 -0.2015 C 0 0 0 0 0 0 2.8969 5.9639 1.2381 C 0 0 0 0 0 0 3.2648 4.9920 2.1946 O 0 0 0 0 0 0 4.6361 5.5419 -0.5799 C 0 0 0 0 0 0 5.3226 4.4819 0.0562 O 0 0 0 0 0 0 3.0605 2.1962 1.6028 H 0 0 0 0 0 0 2.0736 0.7543 1.8483 H 0 0 0 0 0 0 3.7188 0.6058 1.2718 H 0 0 0 0 0 0 0.2429 4.7099 0.9502 H 0 0 0 0 0 0 0.4656 5.4482 -0.6241 H 0 0 0 0 0 0 -2.0601 1.9693 -0.4604 H 0 0 0 0 0 0 -1.6122 2.6513 1.0828 H 0 0 0 0 0 0 -2.4498 4.8847 0.6895 H 0 0 0 0 0 0 -1.9605 5.8323 -0.7054 H 0 0 0 0 0 0 -4.0592 4.8808 -0.9293 H 0 0 0 0 0 0 -1.9099 3.7628 -2.2418 H 0 0 0 0 0 0 1.1384 1.9482 -1.5871 H 0 0 0 0 0 0 2.5983 6.0686 -0.9033 H 0 0 0 0 0 0 3.4749 6.8724 1.4132 H 0 0 0 0 0 0 1.8560 6.2402 1.3966 H 0 0 0 0 0 0 4.0757 4.6057 1.8761 H 0 0 0 0 0 0 4.7579 5.4323 -1.6587 H 0 0 0 0 0 0 5.0677 6.5046 -0.3027 H 0 0 0 0 0 0 4.7702 3.7205 -0.1096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 30 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 13 2 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 M END > ZINC00900071 > 3_R_2_8_4_30 > 6_R_12_10_7_5 > 24.2372 > 8.65031e-05 > 1 > 3_R_2_8_4_30 > 6_R_12_10_7_5 > 3_R_2_8_4_30 > 6_R_12_10_7_5 > ZINC00900071-459 $$$$ ZINC00900241 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 4.9099 -2.0761 -5.3660 C 0 0 0 0 0 0 4.1778 -1.4578 -4.1795 C 0 0 0 0 0 0 3.0028 -1.7759 -3.9832 O 0 0 0 0 0 0 4.9436 -0.4978 -3.3255 C 0 0 0 0 0 0 6.3542 -0.5846 -3.2545 C 0 0 0 0 0 0 7.0925 0.2760 -2.4199 C 0 0 0 0 0 0 6.4330 1.2466 -1.6302 C 0 0 0 0 0 0 5.0296 1.3312 -1.6961 C 0 0 0 0 0 0 4.2781 0.4689 -2.5277 C 0 0 0 0 0 0 2.9111 0.5904 -2.6046 O 0 0 0 0 0 0 2.2189 0.5716 -1.3994 C 0 0 2 0 0 0 2.7629 0.0016 -0.6403 H 0 0 0 0 0 0 0.8474 -0.0690 -1.7064 C 0 0 2 0 0 0 0.3754 0.4817 -2.5225 H 0 0 0 0 0 0 0.0113 -0.0079 -0.4250 C 0 0 1 0 0 0 0.4884 -0.6068 0.3545 H 0 0 0 0 0 0 -0.1250 1.4421 0.0324 C 0 0 2 0 0 0 -0.6438 2.0333 -0.7245 H 0 0 0 0 0 0 1.2933 2.0037 0.2765 C 0 0 1 0 0 0 1.7891 1.4310 1.0632 H 0 0 0 0 0 0 2.0132 1.8805 -0.9521 O 0 0 0 0 0 0 1.2891 3.4943 0.6495 C 0 0 0 0 0 0 2.5580 3.8658 1.1596 O 0 0 0 0 0 0 -0.9127 1.3865 1.1999 O 0 0 0 0 0 0 -1.2669 -0.5499 -0.6930 O 0 0 0 0 0 0 0.9574 -1.4431 -2.0342 O 0 0 0 0 0 0 7.0748 2.1296 -0.7899 O 0 0 0 0 0 0 8.4903 2.0658 -0.7004 C 0 0 0 0 0 0 5.5616 -2.8821 -5.0306 H 0 0 0 0 0 0 4.1914 -2.4870 -6.0750 H 0 0 0 0 0 0 5.5073 -1.3242 -5.8809 H 0 0 0 0 0 0 6.8937 -1.3224 -3.8295 H 0 0 0 0 0 0 8.1663 0.1690 -2.4008 H 0 0 0 0 0 0 4.5290 2.0849 -1.1040 H 0 0 0 0 0 0 1.0249 4.1107 -0.2106 H 0 0 0 0 0 0 0.5443 3.6828 1.4244 H 0 0 0 0 0 0 2.5536 4.7932 1.3405 H 0 0 0 0 0 0 -1.5783 0.7350 0.9979 H 0 0 0 0 0 0 -1.0823 -1.3235 -1.2172 H 0 0 0 0 0 0 1.5948 -1.5162 -2.7459 H 0 0 0 0 0 0 8.8230 1.0951 -0.3304 H 0 0 0 0 0 0 8.9602 2.2674 -1.6639 H 0 0 0 0 0 0 8.8401 2.8229 0.0013 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 27 28 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC00900241 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 47.4212 > 5.59607e-05 > 1 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC00900241-460 $$$$ ZINC00900790 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -6.5301 4.4510 -0.5324 C 0 0 0 0 0 0 -5.2674 4.2564 0.2322 C 0 0 0 0 0 0 -4.8144 3.2615 1.0510 C 0 0 0 0 0 0 -3.5216 3.7060 1.4298 C 0 0 0 0 0 0 -3.2305 4.8896 0.9085 N 0 0 0 0 0 0 -4.3407 5.2443 0.1351 O 0 0 0 0 0 0 -2.6578 3.0473 2.2729 O 0 0 0 0 0 0 -1.3220 3.4620 2.3168 C 0 0 1 0 0 0 -1.2192 4.5454 2.2359 H 0 0 0 0 0 0 -0.7148 2.9956 3.6597 C 0 0 2 0 0 0 0.3246 3.3301 3.6771 H 0 0 0 0 0 0 -0.7788 1.4675 3.7172 C 0 0 1 0 0 0 -1.8174 1.1299 3.6956 H 0 0 0 0 0 0 0.0050 0.8975 2.5347 C 0 0 2 0 0 0 1.0571 1.1775 2.6123 H 0 0 0 0 0 0 -0.5925 1.4516 1.2183 C 0 0 1 0 0 0 -1.6186 1.0965 1.1039 H 0 0 0 0 0 0 -0.5601 2.8853 1.2906 O 0 0 0 0 0 0 0.2255 1.0387 -0.0165 C 0 0 0 0 0 0 -0.5212 1.2692 -1.1985 O 0 0 0 0 0 0 -0.1042 -0.5026 2.6566 O 0 0 0 0 0 0 -0.1859 1.0453 4.9299 O 0 0 0 0 0 0 -1.3652 3.5414 4.7965 O 0 0 0 0 0 0 -6.3228 4.5352 -1.5991 H 0 0 0 0 0 0 -7.2109 3.6133 -0.3837 H 0 0 0 0 0 0 -7.0361 5.3620 -0.2132 H 0 0 0 0 0 0 -5.3166 2.3488 1.3290 H 0 0 0 0 0 0 0.4572 -0.0266 0.0310 H 0 0 0 0 0 0 1.1748 1.5742 -0.0522 H 0 0 0 0 0 0 0.0127 1.0459 -1.9452 H 0 0 0 0 0 0 -0.0166 -0.6630 3.5913 H 0 0 0 0 0 0 -0.5261 1.6522 5.5799 H 0 0 0 0 0 0 -1.5535 4.4531 4.6262 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC00900790 > 8_S_7_18_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 18.6308 > 0.000106026 > 1 > 8_S_7_18_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 8_S_7_18_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > ZINC00900790-461 $$$$ ZINC00900794 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.7821 4.0729 -3.5152 C 0 0 0 0 0 0 -1.5803 2.7833 -2.7538 C 0 0 0 0 0 0 -2.2906 1.6563 -2.7769 C 0 0 0 0 0 0 -1.6722 0.7563 -1.8448 C 0 0 0 0 0 0 -2.0473 -0.3659 -1.5074 O 0 0 0 0 0 0 -0.6015 1.4218 -1.3785 N 0 0 0 0 0 0 -0.5190 2.7229 -1.9074 O 0 0 0 0 0 0 0.0793 1.1605 -0.1192 C 0 0 1 0 0 0 0.0836 0.0731 -0.0179 H 0 0 0 0 0 0 1.5483 1.6673 -0.0506 C 0 0 2 0 0 0 1.9974 1.1749 0.8141 H 0 0 0 0 0 0 1.5881 3.1896 0.1704 C 0 0 1 0 0 0 1.2238 3.7304 -0.7024 H 0 0 0 0 0 0 0.7438 3.5476 1.3960 C 0 0 2 0 0 0 1.1576 3.0749 2.2886 H 0 0 0 0 0 0 -0.7063 3.0619 1.1712 C 0 0 1 0 0 0 -1.1380 3.5637 0.3052 H 0 0 0 0 0 0 -0.6474 1.6431 0.9836 O 0 0 0 0 0 0 -1.6115 3.3110 2.3889 C 0 0 0 0 0 0 -2.9708 3.1478 2.0229 O 0 0 0 0 0 0 0.8485 4.9475 1.5368 O 0 0 0 0 0 0 2.9268 3.6066 0.3940 O 0 0 0 0 0 0 2.3218 1.3264 -1.1869 O 0 0 0 0 0 0 -1.9031 4.9043 -2.8203 H 0 0 0 0 0 0 -0.9195 4.2758 -4.1500 H 0 0 0 0 0 0 -2.6703 4.0179 -4.1450 H 0 0 0 0 0 0 -3.1747 1.4537 -3.3609 H 0 0 0 0 0 0 -1.3525 2.6429 3.2111 H 0 0 0 0 0 0 -1.4814 4.3327 2.7490 H 0 0 0 0 0 0 -3.5085 3.2463 2.7935 H 0 0 0 0 0 0 1.7699 5.1337 1.3927 H 0 0 0 0 0 0 3.3527 3.6232 -0.4518 H 0 0 0 0 0 0 3.2328 1.3732 -0.9373 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC00900794 > 8_R_18_6_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 42.0196 > 7.88014e-05 > 1 > 8_R_18_6_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 8_R_18_6_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > ZINC00900794-462 $$$$ ZINC00900995 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 1.2000 -2.1893 0.2227 C 0 0 0 0 0 0 1.1785 -0.7734 0.3369 C 0 0 0 0 0 0 -0.0039 -0.0535 -0.0288 C 0 0 0 0 0 0 -1.1515 -0.7436 -0.4899 C 0 0 0 0 0 0 -1.0891 -2.1400 -0.5894 C 0 0 0 0 0 0 0.0477 -2.8379 -0.2461 C 0 0 0 0 0 0 -0.1596 -4.1656 -0.4355 O 0 0 0 0 0 0 -1.4791 -4.2852 -0.9013 C 0 0 0 0 0 0 -2.0480 -3.0056 -1.0046 O 0 0 0 0 0 0 -0.0473 1.4473 0.0961 C 0 0 0 0 0 0 -1.1044 2.0686 0.1353 O 0 0 0 0 0 0 1.1377 2.0641 0.1254 N 0 0 0 0 0 0 2.4172 1.3672 0.0394 C 0 0 2 0 0 0 2.5475 1.1021 -1.0121 H 0 0 0 0 0 0 2.3853 0.0362 0.8429 C 0 0 2 0 0 0 2.1821 0.2751 1.8889 H 0 0 0 0 0 0 3.7775 -0.6543 0.7813 C 0 0 1 0 0 0 3.9867 -0.9956 -0.2342 H 0 0 0 0 0 0 4.8797 0.3112 1.2610 C 0 0 2 0 0 0 4.6820 0.5821 2.3017 H 0 0 0 0 0 0 4.9328 1.5894 0.4066 C 0 0 1 0 0 0 5.2056 1.3341 -0.6197 H 0 0 0 0 0 0 3.5757 2.3164 0.4003 C 0 0 2 0 0 0 3.6170 3.1329 -0.3232 H 0 0 0 0 0 0 3.3882 2.8934 1.6736 O 0 0 0 0 0 0 5.9115 2.4644 0.9465 O 0 0 0 0 0 0 6.1365 -0.3461 1.2030 O 0 0 0 0 0 0 3.9041 -1.7384 1.6796 O 0 0 0 0 0 0 2.0596 -2.7840 0.4873 H 0 0 0 0 0 0 -2.0534 -0.2119 -0.7576 H 0 0 0 0 0 0 -1.4805 -4.7668 -1.8797 H 0 0 0 0 0 0 -2.0600 -4.8869 -0.2013 H 0 0 0 0 0 0 1.1481 3.0538 0.3188 H 0 0 0 0 0 0 4.2450 3.2394 1.9074 H 0 0 0 0 0 0 6.7596 2.0871 0.7563 H 0 0 0 0 0 0 6.6849 0.0346 1.8753 H 0 0 0 0 0 0 4.8370 -1.9190 1.7175 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 15 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 28 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 34 1 0 0 0 26 35 1 0 0 0 27 36 1 0 0 0 28 37 1 0 0 0 M END > ZINC00900995 > 13_R_12_23_15_14 > 15_R_17_13_2_16 > 17_S_28_19_15_18 > 19_R_27_21_17_20 > 21_R_26_19_23_22 > 23_R_25_21_13_24 > 37.2192 > 0.000123354 > 1 > 13_R_12_23_15_14 > 15_R_17_13_2_16 > 17_S_28_19_15_18 > 19_R_27_21_17_20 > 21_R_26_19_23_22 > 23_R_25_21_13_24 > 13_R_12_23_15_14 > 15_R_17_13_2_16 > 17_S_28_19_15_18 > 19_R_27_21_17_20 > 21_R_26_19_23_22 > 23_R_25_21_13_24 > ZINC00900995-463 $$$$ ZINC00901014 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.3516 -4.2546 1.2737 C 0 0 0 0 0 0 2.3853 -2.8353 1.2922 O 0 0 0 0 0 0 2.8760 -2.2039 2.4168 C 0 0 0 0 0 0 3.2797 -2.8891 3.5898 C 0 0 0 0 0 0 3.7610 -2.1704 4.6997 C 0 0 0 0 0 0 4.1906 -2.8263 5.9293 C 0 0 0 0 0 0 4.6486 -2.1070 6.9679 C 0 0 0 0 0 0 4.7358 -0.6287 6.9097 C 0 0 0 0 0 0 5.1521 0.0349 7.8554 O 0 0 0 0 0 0 4.3216 -0.0452 5.7370 O 0 0 0 0 0 0 3.8487 -0.7656 4.6587 C 0 0 0 0 0 0 3.4482 -0.0823 3.4955 C 0 0 0 0 0 0 2.9573 -0.7931 2.3705 C 0 0 0 0 0 0 2.5567 -0.1928 1.1939 O 0 0 0 0 0 0 2.2297 1.1587 1.2158 C 0 0 2 0 0 0 1.5772 1.3762 2.0662 H 0 0 0 0 0 0 1.5259 1.4497 -0.1266 C 0 0 2 0 0 0 2.1924 1.1603 -0.9418 H 0 0 0 0 0 0 1.2061 2.9475 -0.1669 C 0 0 1 0 0 0 0.5068 3.1965 0.6350 H 0 0 0 0 0 0 2.4958 3.7530 -0.0138 C 0 0 2 0 0 0 3.1721 3.5522 -0.8468 H 0 0 0 0 0 0 3.1565 3.3521 1.3239 C 0 0 1 0 0 0 2.4899 3.5966 2.1540 H 0 0 0 0 0 0 3.3855 1.9426 1.2722 O 0 0 0 0 0 0 4.5203 4.0203 1.5516 C 0 0 0 0 0 0 4.9147 3.8355 2.9003 O 0 0 0 0 0 0 2.0960 5.1037 -0.0535 O 0 0 0 0 0 0 0.5987 3.2484 -1.4077 O 0 0 0 0 0 0 0.2916 0.7658 -0.2354 O 0 0 0 0 0 0 3.3477 -4.6797 1.4046 H 0 0 0 0 0 0 1.6851 -4.6476 2.0425 H 0 0 0 0 0 0 1.9746 -4.5921 0.3083 H 0 0 0 0 0 0 3.2268 -3.9641 3.6592 H 0 0 0 0 0 0 4.1334 -3.9030 5.9875 H 0 0 0 0 0 0 4.9678 -2.5904 7.8790 H 0 0 0 0 0 0 3.5453 0.9933 3.4874 H 0 0 0 0 0 0 5.2723 3.6184 0.8714 H 0 0 0 0 0 0 4.4477 5.0922 1.3604 H 0 0 0 0 0 0 5.7632 4.2322 3.0280 H 0 0 0 0 0 0 1.4412 5.1338 -0.7448 H 0 0 0 0 0 0 -0.0256 2.5423 -1.5417 H 0 0 0 0 0 0 0.4787 -0.1503 -0.0687 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 30 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 29 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 28 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 27 40 1 0 0 0 28 41 1 0 0 0 29 42 1 0 0 0 30 43 1 0 0 0 M END > ZINC00901014 > 15_R_14_25_17_16 > 17_S_30_15_19_18 > 19_R_29_17_21_20 > 21_S_28_19_23_22 > 23_S_25_21_26_24 > 38.4728 > 0.000110795 > 1 > 15_R_14_25_17_16 > 17_S_30_15_19_18 > 19_R_29_17_21_20 > 21_S_28_19_23_22 > 23_S_25_21_26_24 > 15_R_14_25_17_16 > 17_S_30_15_19_18 > 19_R_29_17_21_20 > 21_S_28_19_23_22 > 23_S_25_21_26_24 > ZINC00901014-464 $$$$ ZINC00901322 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.2810 1.6234 -1.8605 C 0 0 0 0 0 0 -0.4548 2.0682 -2.8729 N 0 0 0 0 0 0 -1.7293 1.5962 -2.5771 C 0 0 0 0 0 0 -1.7154 0.8906 -1.3973 C 0 0 0 0 0 0 -0.4041 0.9508 -0.9191 N 0 0 0 0 0 0 0.1430 0.3288 0.3358 C 0 0 2 0 0 0 0.0648 -0.7441 0.1547 H 0 0 0 0 0 0 -0.6123 0.8252 1.5836 C 0 0 2 0 0 0 -1.3132 1.6198 1.3216 H 0 0 0 0 0 0 0.5175 1.3441 2.4709 C 0 0 2 0 0 0 0.1964 2.1507 3.1321 H 0 0 0 0 0 0 1.6003 1.7698 1.4791 C 0 0 1 0 0 0 2.5909 1.7364 1.9366 H 0 0 0 0 0 0 1.4739 0.7406 0.4928 O 0 0 0 0 0 0 1.3622 3.1835 0.9018 C 0 0 0 0 0 0 2.4543 3.5618 0.0879 O 0 0 0 0 0 0 1.0408 0.2742 3.2500 O 0 0 0 0 0 0 -1.2435 -0.2047 2.3116 O 0 0 0 0 0 0 -2.6852 0.1743 -0.7373 N 0 0 0 0 0 0 -3.9159 0.5810 -0.8355 C 0 0 0 0 0 0 -4.4208 1.7329 -1.4513 N 0 0 0 0 0 0 -4.1141 2.2731 -2.6438 C 0 0 0 0 0 0 -4.8226 3.1745 -3.0837 O 0 0 0 0 0 0 -2.9070 1.8076 -3.4676 C 0 0 0 0 0 0 1.3445 1.8049 -1.7940 H 0 0 0 0 0 0 0.4282 3.2583 0.3465 H 0 0 0 0 0 0 1.2942 3.9027 1.7192 H 0 0 0 0 0 0 2.2927 4.4198 -0.2769 H 0 0 0 0 0 0 1.5520 -0.2564 2.6488 H 0 0 0 0 0 0 -0.6088 -0.4120 2.9965 H 0 0 0 0 0 0 -4.7151 0.0123 -0.3570 H 0 0 0 0 0 0 -5.2408 2.1465 -1.0377 H 0 0 0 0 0 0 -3.1660 0.8868 -3.9893 H 0 0 0 0 0 0 -2.6842 2.5532 -4.2317 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 24 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 33 1 0 0 0 24 34 1 0 0 0 M END > ZINC00901322 > 6_S_14_5_8_7 > 8_S_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > 41.6866 > 0.000137223 > 1 > 6_S_14_5_8_7 > 8_S_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > 6_S_14_5_8_7 > 8_S_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > ZINC00901322-465 $$$$ ZINC00901580 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -8.5733 5.8966 0.3157 C 0 0 0 0 0 0 -7.1789 5.3221 0.6176 C 0 0 1 0 0 0 -7.2908 4.3129 1.0199 H 0 0 0 0 0 0 -6.2577 5.2790 -0.6312 C 0 0 1 0 0 0 -6.0786 6.2928 -0.9920 H 0 0 0 0 0 0 -4.9124 4.6054 -0.3628 C 0 0 0 0 0 0 -4.7124 3.3861 -0.7120 N 0 0 0 0 0 0 -3.4618 2.7788 -0.5004 C 0 0 0 0 0 0 -3.2443 1.3700 -0.8681 C 0 0 0 0 0 0 -4.0927 0.6266 -1.3622 O 0 0 0 0 0 0 -1.9996 0.9060 -0.6223 N 0 0 0 0 0 0 -1.8452 -0.0539 -0.8721 H 0 0 0 0 0 0 -0.9786 1.6778 -0.0632 C 0 0 0 0 0 0 -1.1641 2.9157 0.2629 N 0 0 0 0 0 0 -2.4212 3.4707 0.0387 C 0 0 0 0 0 0 -2.5413 4.7946 0.4120 N 0 0 0 0 0 0 -3.8313 5.4744 0.3073 C 0 0 0 0 0 0 0.2109 1.0067 0.1015 N 0 0 0 0 0 0 -6.9325 4.5708 -1.6521 O 0 0 0 0 0 0 -6.6269 6.1493 1.6251 O 0 0 0 0 0 0 -9.1030 5.2826 -0.4138 H 0 0 0 0 0 0 -9.1957 5.9374 1.2095 H 0 0 0 0 0 0 -8.5058 6.9042 -0.0959 H 0 0 0 0 0 0 -1.7662 5.2655 0.8527 H 0 0 0 0 0 0 -4.1579 5.7516 1.3087 H 0 0 0 0 0 0 -3.7090 6.3959 -0.2617 H 0 0 0 0 0 0 0.3903 0.0466 -0.1450 H 0 0 0 0 0 0 1.0173 1.4699 0.4946 H 0 0 0 0 0 0 -6.4529 3.7487 -1.7191 H 0 0 0 0 0 0 -7.1881 6.1072 2.3861 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 17 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 15 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00901580 > 2_S_20_4_1_3 > 4_R_19_2_6_5 > 7.32757 > 9.81343e-05 > 1 > 2_S_20_4_1_3 > 4_R_19_2_6_5 > 2_S_20_4_1_3 > 4_R_19_2_6_5 > ZINC00901580-466 $$$$ ZINC00901580 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -8.6042 5.7540 0.4619 C 0 0 0 0 0 0 -7.1564 5.3068 0.7268 C 0 0 1 0 0 0 -7.1793 4.3268 1.2081 H 0 0 0 0 0 0 -6.2744 5.2340 -0.5503 C 0 0 1 0 0 0 -6.0779 6.2411 -0.9202 H 0 0 0 0 0 0 -4.9314 4.5312 -0.3099 C 0 0 0 0 0 0 -4.7153 3.3390 -0.7411 N 0 0 0 0 0 0 -3.4384 2.7714 -0.5277 C 0 0 0 0 0 0 -3.1459 1.4487 -0.8943 C 0 0 0 0 0 0 -4.1350 0.7103 -1.4601 O 0 0 0 0 0 0 -1.9374 0.8996 -0.7061 N 0 0 0 0 0 0 -4.8922 1.2743 -1.4755 H 0 0 0 0 0 0 -1.0264 1.6729 -0.1465 C 0 0 0 0 0 0 -1.1493 2.9295 0.2438 N 0 0 0 0 0 0 -2.3552 3.4703 0.0529 C 0 0 0 0 0 0 -2.5411 4.7400 0.4414 N 0 0 0 0 0 0 -3.8713 5.3467 0.4546 C 0 0 0 0 0 0 0.1931 1.1073 0.0465 N 0 0 0 0 0 0 -6.9934 4.5604 -1.5645 O 0 0 0 0 0 0 -6.6211 6.2409 1.6446 O 0 0 0 0 0 0 -9.1306 5.0306 -0.1620 H 0 0 0 0 0 0 -9.1693 5.8406 1.3906 H 0 0 0 0 0 0 -8.6438 6.7145 -0.0524 H 0 0 0 0 0 0 -1.7834 5.1857 0.9341 H 0 0 0 0 0 0 -4.1863 5.4522 1.4926 H 0 0 0 0 0 0 -3.8117 6.3483 0.0294 H 0 0 0 0 0 0 0.3714 0.2462 -0.4431 H 0 0 0 0 0 0 0.9601 1.7294 0.2362 H 0 0 0 0 0 0 -6.5062 3.7601 -1.7208 H 0 0 0 0 0 0 -6.9132 7.1076 1.4006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 17 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 11 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00901580 > 2_S_20_4_1_3 > 4_R_19_2_6_5 > -105.897 > 7.42416e-05 > 1 > 2_S_20_4_1_3 > 4_R_19_2_6_5 > 2_S_20_4_1_3 > 4_R_19_2_6_5 > ZINC00901580-467 $$$$ ZINC00901659 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.1575 4.9702 -0.6544 C 0 0 0 0 0 0 1.0083 5.7192 -0.8947 C 0 0 0 0 0 0 2.2747 5.1403 -0.6655 C 0 0 0 0 0 0 2.3578 3.8158 -0.1875 C 0 0 0 0 0 0 1.2058 3.0212 0.0422 N 0 3 0 0 0 0 -0.0574 3.6460 -0.1822 C 0 0 0 0 0 0 1.3340 1.6250 0.5930 C 0 0 2 0 0 0 1.6241 1.7692 1.6347 H 0 0 0 0 0 0 2.3298 0.7829 -0.2288 C 0 0 2 0 0 0 2.5692 1.2688 -1.1766 H 0 0 0 0 0 0 1.5611 -0.5166 -0.4629 C 0 0 2 0 0 0 1.8532 -1.0113 -1.3920 H 0 0 0 0 0 0 0.0972 -0.0625 -0.4711 C 0 0 1 0 0 0 -0.5832 -0.8622 -0.1732 H 0 0 0 0 0 0 0.0962 0.9748 0.5108 O 0 0 0 0 0 0 -0.3370 0.5063 -1.8396 C 0 0 0 0 0 0 -1.5665 1.1827 -1.6953 O 0 0 0 0 0 0 1.8053 -1.4018 0.6254 O 0 0 0 0 0 0 3.4956 0.4546 0.4893 O 0 0 0 0 0 0 3.5429 5.9164 -0.8461 C 0 0 0 0 0 0 4.5495 5.6085 -0.2260 O 0 0 0 0 0 0 3.5431 6.8839 -1.7521 N 0 0 0 0 0 0 -1.1327 5.4147 -0.8173 H 0 0 0 0 0 0 0.9192 6.7455 -1.2284 H 0 0 0 0 0 0 3.3188 3.3671 0.0291 H 0 0 0 0 0 0 -0.9498 3.0714 0.0212 H 0 0 0 0 0 0 0.3937 1.2033 -2.2494 H 0 0 0 0 0 0 -0.4471 -0.2965 -2.5714 H 0 0 0 0 0 0 -2.2609 0.5531 -1.5425 H 0 0 0 0 0 0 1.3290 -2.2133 0.4960 H 0 0 0 0 0 0 3.2974 -0.4004 0.8818 H 0 0 0 0 0 0 2.7261 7.1096 -2.2938 H 0 0 0 0 0 0 4.4060 7.3921 -1.8848 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 19 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 M CHG 1 5 1 M END > ZINC00901659 > 7_S_15_5_9_8 > 9_S_19_7_11_10 > 11_S_18_9_13_12 > 13_S_15_11_16_14 > 24.8126 > 0.000137171 > 1 > 7_S_15_5_9_8 > 9_S_19_7_11_10 > 11_S_18_9_13_12 > 13_S_15_11_16_14 > 7_S_15_5_9_8 > 9_S_19_7_11_10 > 11_S_18_9_13_12 > 13_S_15_11_16_14 > ZINC00901659-468 $$$$ ZINC00901746 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 5.6515 5.5173 2.4032 C 0 0 0 0 0 0 4.4492 6.0034 1.5750 C 0 0 1 0 0 0 4.4191 7.0946 1.5808 H 0 0 0 0 0 0 4.4858 5.4928 0.1185 C 0 0 1 0 0 0 4.6192 4.4090 0.1250 H 0 0 0 0 0 0 3.1791 5.8584 -0.5974 C 0 0 2 0 0 0 3.1000 6.9425 -0.6990 H 0 0 0 0 0 0 1.9555 5.3397 0.1804 C 0 0 2 0 0 0 1.0430 5.7504 -0.2561 H 0 0 0 0 0 0 2.0519 5.8365 1.6499 C 0 0 1 0 0 0 1.2735 5.3829 2.2656 H 0 0 0 0 0 0 3.2818 5.4636 2.1985 O 0 0 0 0 0 0 1.8421 7.2271 1.7247 O 0 0 0 0 0 0 1.8706 3.8896 0.0699 N 0 0 0 0 0 0 0.9103 3.0951 0.5440 C 0 0 0 0 0 0 -0.0350 3.5040 1.2130 O 0 0 0 0 0 0 1.0319 1.6067 0.2007 C 0 0 0 0 0 0 2.2585 1.3270 -0.4681 O 0 0 0 0 0 0 3.2701 5.2813 -1.8880 O 0 0 0 0 0 0 5.5396 6.0796 -0.6313 O 0 0 0 0 0 0 5.8050 6.3254 3.5567 O 0 0 0 0 0 0 5.5325 4.4687 2.6799 H 0 0 0 0 0 0 6.5702 5.5919 1.8196 H 0 0 0 0 0 0 1.7639 7.4476 2.6420 H 0 0 0 0 0 0 2.5457 3.4268 -0.5264 H 0 0 0 0 0 0 0.1903 1.3202 -0.4310 H 0 0 0 0 0 0 0.9684 1.0232 1.1200 H 0 0 0 0 0 0 2.2791 0.4053 -0.6770 H 0 0 0 0 0 0 4.1837 5.3720 -2.1361 H 0 0 0 0 0 0 5.4688 7.0210 -0.5524 H 0 0 0 0 0 0 6.4551 5.9320 4.1190 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC00901746 > 2_S_12_4_1_3 > 4_R_20_2_6_5 > 6_S_19_4_8_7 > 8_R_14_10_6_9 > 10_R_12_13_8_11 > -3.5931 > 0.000105052 > 1 > 2_S_12_4_1_3 > 4_R_20_2_6_5 > 6_S_19_4_8_7 > 8_R_14_10_6_9 > 10_R_12_13_8_11 > 2_S_12_4_1_3 > 4_R_20_2_6_5 > 6_S_19_4_8_7 > 8_R_14_10_6_9 > 10_R_12_13_8_11 > ZINC00901746-469 $$$$ ZINC00901892 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.3145 3.6508 4.7888 C 0 0 0 0 0 0 1.2845 4.5708 5.8547 C 0 0 0 0 0 0 1.1514 5.9511 5.5883 C 0 0 0 0 0 0 1.0518 6.4056 4.2540 C 0 0 0 0 0 0 1.0817 5.4776 3.1938 C 0 0 0 0 0 0 1.2091 4.0970 3.4519 C 0 0 0 0 0 0 1.2255 3.2501 2.4072 N 0 0 0 0 0 0 1.3852 1.7919 2.4043 C 0 0 2 0 0 0 2.0380 1.5133 3.2325 H 0 0 0 0 0 0 2.0898 1.3444 1.1088 C 0 0 0 0 0 0 1.2194 1.5565 -0.1591 C 0 0 2 0 0 0 1.0265 2.6255 -0.2630 H 0 0 0 0 0 0 -0.1527 0.8432 -0.0320 C 0 0 1 0 0 0 -0.0218 -0.2386 -0.0746 H 0 0 0 0 0 0 -0.8312 1.1750 1.3030 C 0 0 0 0 0 0 -2.0053 1.5544 1.3497 O 0 0 0 0 0 0 0.0418 1.0349 2.5606 C 0 0 2 0 0 0 0.2435 -0.0279 2.7003 H 0 0 0 0 0 0 -0.6454 1.5055 3.7046 O 0 0 0 0 0 0 -1.0082 1.2435 -1.0877 O 0 0 0 0 0 0 1.9698 1.1122 -1.4298 C 0 0 0 0 0 0 3.1629 1.8605 -1.5705 O 0 0 0 0 0 0 1.1141 6.8989 6.6848 N 0 3 0 0 0 0 0.9761 8.2742 6.4899 O 0 0 0 0 0 0 1.2105 6.5144 8.0244 O 0 0 0 0 0 0 1.4051 2.5976 5.0168 H 0 0 0 0 0 0 1.3597 4.1990 6.8674 H 0 0 0 0 0 0 0.9499 7.4567 4.0225 H 0 0 0 0 0 0 1.0014 5.8351 2.1756 H 0 0 0 0 0 0 1.2883 3.6716 1.4878 H 0 0 0 0 0 0 2.3543 0.2888 1.1889 H 0 0 0 0 0 0 3.0383 1.8752 1.0122 H 0 0 0 0 0 0 -1.0129 2.3374 3.4388 H 0 0 0 0 0 0 -1.8886 1.2622 -0.7234 H 0 0 0 0 0 0 2.2043 0.0472 -1.3955 H 0 0 0 0 0 0 1.3505 1.2746 -2.3141 H 0 0 0 0 0 0 3.5634 1.6428 -2.4012 H 0 0 0 0 0 0 1.0845 7.3239 8.4960 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 38 1 0 0 0 M CHG 1 23 1 M END > ZINC00901892 > 8_R_7_17_10_9 > 11_S_13_21_10_12 > 13_S_20_15_11_14 > 17_R_19_15_8_18 > 43.6168 > 7.37717e-05 > 1 > 8_R_7_17_10_9 > 11_S_13_21_10_12 > 13_S_20_15_11_14 > 17_R_19_15_8_18 > 8_R_7_17_10_9 > 11_S_13_21_10_12 > 13_S_20_15_11_14 > 17_R_19_15_8_18 > ZINC00901892-470 $$$$ ZINC00901911 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -0.2020 -2.6930 -6.0095 C 0 0 0 0 0 0 -0.0199 -1.1759 -6.1675 C 0 0 1 0 0 0 1.0461 -0.9534 -6.2441 H 0 0 0 0 0 0 -0.7458 -0.5845 -7.4049 C 0 0 2 0 0 0 -0.2397 -0.9388 -8.3043 H 0 0 0 0 0 0 -0.6940 0.9489 -7.3950 C 0 0 2 0 0 0 0.3351 1.2695 -7.5684 H 0 0 0 0 0 0 -1.1639 1.4962 -6.0440 C 0 0 1 0 0 0 -2.2207 1.2704 -5.8879 H 0 0 0 0 0 0 -0.3650 0.8378 -4.9164 C 0 0 2 0 0 0 0.7138 1.0345 -5.0042 H 0 0 0 0 0 0 -0.5413 -0.5567 -4.9760 O 0 0 0 0 0 0 -0.7817 1.3998 -3.6981 O 0 0 0 0 0 0 -0.0333 0.9607 -2.5610 C 0 0 0 0 0 0 -0.5622 1.7154 -1.3328 C 0 0 1 0 0 0 -1.6502 1.7937 -1.3715 H 0 0 0 0 0 0 -0.1444 1.0697 -0.0029 C 0 0 0 0 0 0 -0.4682 1.9622 1.0557 O 0 0 0 0 0 0 0.0042 3.0045 -1.2800 O 0 0 0 0 0 0 -0.9750 2.9051 -5.9834 O 0 0 0 0 0 0 -1.5208 1.4762 -8.4302 O 0 0 0 0 0 0 -2.1054 -0.9950 -7.4910 O 0 0 0 0 0 0 0.6907 -3.2270 -5.0315 O 0 0 0 0 0 0 -1.2317 -2.9191 -5.7278 H 0 0 0 0 0 0 -0.0183 -3.1916 -6.9618 H 0 0 0 0 0 0 1.0338 1.1366 -2.7073 H 0 0 0 0 0 0 -0.1824 -0.1133 -2.4378 H 0 0 0 0 0 0 -0.6570 0.1165 0.1371 H 0 0 0 0 0 0 0.9285 0.8680 0.0103 H 0 0 0 0 0 0 -0.2471 1.5506 1.8793 H 0 0 0 0 0 0 -0.1117 3.2506 -0.3660 H 0 0 0 0 0 0 -1.1432 3.1552 -5.0583 H 0 0 0 0 0 0 -1.5540 2.4350 -8.2695 H 0 0 0 0 0 0 -2.5076 -0.3802 -8.1307 H 0 0 0 0 0 0 0.4380 -4.1438 -4.8551 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 20 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC00901911 > 2_S_12_4_1_3 > 4_R_22_6_2_5 > 6_R_21_8_4_7 > 8_S_20_10_6_9 > 10_S_12_13_8_11 > 15_R_19_14_17_16 > 21.5766 > 0.000108413 > 1 > 2_S_12_4_1_3 > 4_R_22_6_2_5 > 6_R_21_8_4_7 > 8_S_20_10_6_9 > 10_S_12_13_8_11 > 15_R_19_14_17_16 > 2_S_12_4_1_3 > 4_R_22_6_2_5 > 6_R_21_8_4_7 > 8_S_20_10_6_9 > 10_S_12_13_8_11 > 15_R_19_14_17_16 > ZINC00901911-471 $$$$ ZINC00901945 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.4110 4.5985 5.5403 C 0 0 0 0 0 0 -2.4484 5.7791 5.6073 C 0 0 0 0 0 0 -2.3987 6.4390 6.6424 O 0 0 0 0 0 0 -1.6461 6.0334 4.4202 C 0 0 0 0 0 0 -1.7534 5.3362 3.2407 C 0 0 0 0 0 0 -0.8277 5.8196 2.3318 N 0 0 0 0 0 0 -0.1068 6.8561 2.8929 C 0 0 0 0 0 0 -0.6108 7.0148 4.2174 C 0 0 0 0 0 0 -0.0219 8.0305 5.0098 C 0 0 0 0 0 0 1.0152 8.8440 4.5077 C 0 0 0 0 0 0 1.4927 8.6611 3.1958 C 0 0 0 0 0 0 0.9286 7.6603 2.3836 C 0 0 0 0 0 0 -0.6482 5.3312 1.0584 O 0 0 0 0 0 0 0.1448 4.1554 1.0790 C 0 0 2 0 0 0 1.0686 4.3354 1.6354 H 0 0 0 0 0 0 0.4624 3.8038 -0.3890 C 0 0 2 0 0 0 -0.4665 3.7099 -0.9548 H 0 0 0 0 0 0 1.2578 2.4957 -0.4264 C 0 0 1 0 0 0 2.2236 2.6447 0.0626 H 0 0 0 0 0 0 0.4763 1.3955 0.2934 C 0 0 2 0 0 0 -0.4552 1.1891 -0.2372 H 0 0 0 0 0 0 0.1723 1.8474 1.7407 C 0 0 1 0 0 0 1.1036 2.0095 2.2875 H 0 0 0 0 0 0 -0.5676 3.0644 1.6568 O 0 0 0 0 0 0 -0.7067 0.8421 2.5017 C 0 0 0 0 0 0 -0.7795 1.1990 3.8718 O 0 0 0 0 0 0 1.3001 0.2540 0.2342 O 0 0 0 0 0 0 1.4815 2.1230 -1.7726 O 0 0 0 0 0 0 1.2832 4.7995 -0.9706 O 0 0 0 0 0 0 -2.8696 3.6812 5.3087 H 0 0 0 0 0 0 -3.9120 4.4687 6.4994 H 0 0 0 0 0 0 -4.1684 4.7688 4.7760 H 0 0 0 0 0 0 -2.3957 4.5101 2.9705 H 0 0 0 0 0 0 -0.3783 8.1783 6.0198 H 0 0 0 0 0 0 1.4464 9.6119 5.1354 H 0 0 0 0 0 0 2.2883 9.2877 2.8166 H 0 0 0 0 0 0 1.2806 7.5074 1.3757 H 0 0 0 0 0 0 -1.7061 0.7865 2.0686 H 0 0 0 0 0 0 -0.2688 -0.1550 2.4319 H 0 0 0 0 0 0 -1.2013 0.4978 4.3453 H 0 0 0 0 0 0 1.6553 0.2642 -0.6498 H 0 0 0 0 0 0 1.7747 2.9210 -2.1998 H 0 0 0 0 0 0 0.8462 5.6275 -0.8170 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 29 43 1 0 0 0 M END > ZINC00901945 > 14_R_13_24_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_S_27_18_22_21 > 22_S_24_20_25_23 > 21.5743 > 7.27493e-05 > 1 > 14_R_13_24_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_S_27_18_22_21 > 22_S_24_20_25_23 > 14_R_13_24_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_S_27_18_22_21 > 22_S_24_20_25_23 > ZINC00901945-472 $$$$ ZINC00901992 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.1261 1.8679 -1.8739 C 0 0 0 0 0 0 0.0891 1.5666 -0.3828 C 0 0 1 0 0 0 -0.6149 2.1368 0.2243 H 0 0 0 0 0 0 -0.0475 0.0701 -0.0663 C 0 0 0 0 0 0 0.9475 -0.6513 -0.1818 O 0 0 0 0 0 0 -1.4126 -0.4558 0.4151 C 0 0 1 0 0 0 -1.6909 0.1057 1.3076 H 0 0 0 0 0 0 -2.5387 -0.2496 -0.6468 C 0 0 0 0 0 0 -3.6733 -1.1561 -0.4662 N 0 0 0 0 0 0 -3.5174 -2.3869 0.1398 C 0 0 0 0 0 0 -2.3728 -2.7357 0.7630 C 0 0 0 0 0 0 -2.2420 -4.0767 1.3373 C 0 0 0 0 0 0 -1.2335 -4.4931 1.9071 O 0 0 0 0 0 0 -3.3378 -4.8532 1.1914 N 0 0 0 0 0 0 -3.2678 -5.7761 1.5802 H 0 0 0 0 0 0 -4.5044 -4.4318 0.5426 C 0 0 0 0 0 0 -4.6068 -3.2475 0.0278 N 0 0 0 0 0 0 -5.5032 -5.3776 0.5058 N 0 0 0 0 0 0 -1.3176 -1.8512 0.8481 N 0 0 0 0 0 0 1.4044 1.9717 -0.0629 O 0 0 0 0 0 0 -1.1537 1.6789 -2.1816 H 0 0 0 0 0 0 0.0853 2.9155 -2.0910 H 0 0 0 0 0 0 0.5272 1.2629 -2.5046 H 0 0 0 0 0 0 -2.8926 0.7818 -0.6355 H 0 0 0 0 0 0 -2.1424 -0.4400 -1.6454 H 0 0 0 0 0 0 -4.5257 -0.9801 -0.9777 H 0 0 0 0 0 0 -5.4585 -6.3043 0.8975 H 0 0 0 0 0 0 -6.3883 -5.1780 0.0633 H 0 0 0 0 0 0 -0.4072 -2.2128 1.1065 H 0 0 0 0 0 0 1.9582 1.2178 -0.2394 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00901992 > 2_S_20_4_1_3 > 6_R_19_4_8_7 > -3.37136 > 5.18624e-05 > 1 > 2_S_20_4_1_3 > 6_R_19_4_8_7 > 2_S_20_4_1_3 > 6_R_19_4_8_7 > ZINC00901992-473 $$$$ ZINC00901992 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.0957 1.9369 -1.8210 C 0 0 0 0 0 0 0.1217 1.5633 -0.3467 C 0 0 1 0 0 0 -0.5668 2.1191 0.2907 H 0 0 0 0 0 0 -0.0442 0.0569 -0.0991 C 0 0 0 0 0 0 0.9350 -0.6765 -0.2552 O 0 0 0 0 0 0 -1.4227 -0.4612 0.3551 C 0 0 1 0 0 0 -1.7096 0.0875 1.2528 H 0 0 0 0 0 0 -2.5233 -0.2424 -0.7197 C 0 0 0 0 0 0 -3.6709 -1.1417 -0.5628 N 0 0 0 0 0 0 -3.5785 -2.4000 0.0354 C 0 0 0 0 0 0 -2.4261 -2.7327 0.6622 C 0 0 0 0 0 0 -2.2542 -4.0592 1.2785 C 0 0 0 0 0 0 -1.1970 -4.3616 1.8327 O 0 0 0 0 0 0 -3.3354 -4.9446 1.2055 N 0 0 0 0 0 0 -5.4600 -3.0860 -0.4565 H 0 0 0 0 0 0 -4.4163 -4.5728 0.6055 C 0 0 0 0 0 0 -4.6037 -3.3326 0.0066 N 0 0 0 0 0 0 -5.4787 -5.4368 0.5321 N 0 0 0 0 0 0 -1.3628 -1.8621 0.7530 N 0 0 0 0 0 0 1.4460 1.9268 -0.0167 O 0 0 0 0 0 0 -1.1269 1.7773 -2.1326 H 0 0 0 0 0 0 0.1312 2.9902 -1.9900 H 0 0 0 0 0 0 0.5467 1.3525 -2.4818 H 0 0 0 0 0 0 -2.8670 0.7926 -0.7077 H 0 0 0 0 0 0 -2.1087 -0.4277 -1.7122 H 0 0 0 0 0 0 -4.5210 -0.8470 -1.0198 H 0 0 0 0 0 0 -5.3963 -6.3527 0.9500 H 0 0 0 0 0 0 -6.3714 -5.2759 0.0988 H 0 0 0 0 0 0 -0.4977 -2.2550 1.1112 H 0 0 0 0 0 0 1.9818 1.1645 -0.2139 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00901992 > 2_S_20_4_1_3 > 6_R_19_4_8_7 > 5.74382 > 0.000144804 > 1 > 2_S_20_4_1_3 > 6_R_19_4_8_7 > 2_S_20_4_1_3 > 6_R_19_4_8_7 > ZINC00901992-474 $$$$ ZINC00901992 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.1991 2.0042 -1.7166 C 0 0 0 0 0 0 0.0777 1.5739 -0.2680 C 0 0 1 0 0 0 -0.5946 2.0930 0.4161 H 0 0 0 0 0 0 -0.0635 0.0569 -0.0773 C 0 0 0 0 0 0 0.9135 -0.6653 -0.2979 O 0 0 0 0 0 0 -1.4233 -0.5056 0.3977 C 0 0 1 0 0 0 -1.7196 0.0475 1.2903 H 0 0 0 0 0 0 -2.5342 -0.3180 -0.6785 C 0 0 0 0 0 0 -3.6694 -1.2208 -0.4910 N 0 0 0 0 0 0 -3.5402 -2.4280 0.0833 C 0 0 0 0 0 0 -2.3371 -2.7705 0.7342 C 0 0 0 0 0 0 -2.2952 -4.0673 1.2719 C 0 0 0 0 0 0 -1.1804 -4.4491 1.9508 O 0 0 0 0 0 0 -3.3289 -4.9156 1.1663 N 0 0 0 0 0 0 -0.6721 -3.6657 2.0918 H 0 0 0 0 0 0 -4.3905 -4.4624 0.5242 C 0 0 0 0 0 0 -4.5727 -3.2706 -0.0216 N 0 0 0 0 0 0 -5.4294 -5.3293 0.4156 N 0 0 0 0 0 0 -1.2942 -1.9088 0.8098 N 0 0 0 0 0 0 1.4099 1.9401 0.0286 O 0 0 0 0 0 0 -1.2378 1.8356 -1.9977 H 0 0 0 0 0 0 0.0001 3.0683 -1.8484 H 0 0 0 0 0 0 0.4295 1.4615 -2.4243 H 0 0 0 0 0 0 -2.8916 0.7123 -0.6799 H 0 0 0 0 0 0 -2.1261 -0.5150 -1.6715 H 0 0 0 0 0 0 -4.5160 -1.0770 -1.0183 H 0 0 0 0 0 0 -5.4003 -6.1485 1.0001 H 0 0 0 0 0 0 -6.3219 -4.9494 0.1494 H 0 0 0 0 0 0 -0.3772 -2.2835 0.5912 H 0 0 0 0 0 0 1.9493 1.2053 -0.2442 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 16 18 1 0 0 0 16 17 2 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00901992 > 2_S_20_4_1_3 > 6_R_19_4_8_7 > -77.4097 > 6.5711e-05 > 1 > 2_S_20_4_1_3 > 6_R_19_4_8_7 > 2_S_20_4_1_3 > 6_R_19_4_8_7 > ZINC00901992-475 $$$$ ZINC00966788 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 0.3835 7.1100 2.1793 C 0 0 0 0 0 0 -0.0307 5.6465 2.1583 C 0 0 0 0 0 0 -0.9630 5.2560 2.8565 O 0 0 0 0 0 0 0.6671 4.8282 1.3709 N 0 0 0 0 0 0 0.4843 3.3860 1.2973 C 0 0 1 0 0 0 -0.5609 3.1222 1.4708 H 0 0 0 0 0 0 0.8884 2.8756 -0.1082 C 0 0 2 0 0 0 0.0800 3.1241 -0.7982 H 0 0 0 0 0 0 1.1066 1.3465 -0.1426 C 0 0 1 0 0 0 1.5991 1.0635 -1.0738 H 0 0 0 0 0 0 1.9329 0.8480 1.0609 C 0 0 1 0 0 0 2.9395 1.2649 0.9900 H 0 0 0 0 0 0 1.2617 1.3132 2.2304 O 0 0 0 0 0 0 1.3155 2.6993 2.4096 C 0 0 1 0 0 0 0.8698 2.9276 3.3811 H 0 0 0 0 0 0 2.6159 3.2134 2.3720 O 0 0 0 0 0 0 3.3578 3.1733 3.5306 C 0 0 0 0 0 0 3.3469 2.0349 4.3729 C 0 0 0 0 0 0 4.1347 1.9927 5.5374 C 0 0 0 0 0 0 4.9528 3.0850 5.8719 C 0 0 0 0 0 0 4.9837 4.2167 5.0364 C 0 0 0 0 0 0 4.1931 4.2729 3.8658 C 0 0 0 0 0 0 4.2797 5.5100 3.0415 C 0 0 0 0 0 0 3.5415 5.8169 2.1045 O 0 0 0 0 0 0 2.0582 -0.6856 1.1374 C 0 0 0 0 0 0 3.1226 -1.0500 1.9979 O 0 0 0 0 0 0 -0.1471 0.6932 -0.1219 O 0 0 0 0 0 0 2.0212 3.5702 -0.6131 O 0 0 0 0 0 0 0.6736 7.4483 1.1846 H 0 0 0 0 0 0 -0.4410 7.7325 2.5269 H 0 0 0 0 0 0 1.2276 7.2491 2.8542 H 0 0 0 0 0 0 1.4921 5.1657 0.8882 H 0 0 0 0 0 0 2.7534 1.1675 4.1237 H 0 0 0 0 0 0 4.1171 1.1144 6.1662 H 0 0 0 0 0 0 5.5609 3.0512 6.7646 H 0 0 0 0 0 0 5.6212 5.0468 5.3059 H 0 0 0 0 0 0 5.0832 6.1798 3.3488 H 0 0 0 0 0 0 1.1257 -1.1378 1.4772 H 0 0 0 0 0 0 2.2697 -1.0917 0.1474 H 0 0 0 0 0 0 3.1319 -1.9903 2.0922 H 0 0 0 0 0 0 -0.4673 0.7432 0.7698 H 0 0 0 0 0 0 2.1417 3.3345 -1.5204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC00966788 > 5_S_4_14_7_6 > 7_R_28_9_5_8 > 9_S_27_11_7_10 > 11_S_13_9_25_12 > 14_S_16_13_5_15 > 19.561 > 5.94363e-05 > 1 > 5_S_4_14_7_6 > 7_R_28_9_5_8 > 9_S_27_11_7_10 > 11_S_13_9_25_12 > 14_S_16_13_5_15 > 5_S_4_14_7_6 > 7_R_28_9_5_8 > 9_S_27_11_7_10 > 11_S_13_9_25_12 > 14_S_16_13_5_15 > ZINC00966788-476 $$$$ ZINC00967433 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -3.5877 6.1408 1.6565 C 0 0 0 0 0 0 -2.3373 5.6021 1.2635 O 0 0 0 0 0 0 -1.7042 6.3786 0.2585 C 0 0 0 0 0 0 -0.4473 5.6533 -0.1084 C 0 0 0 0 0 0 0.8465 6.0711 -0.2730 C 0 0 0 0 0 0 1.6360 4.9629 -0.6008 N 0 0 0 0 0 0 0.8852 3.9100 -0.6649 N 0 0 0 0 0 0 -0.3827 4.2953 -0.3823 N 0 0 0 0 0 0 -1.4334 3.3501 -0.4126 C 0 0 0 0 0 0 -1.3733 2.0798 0.2358 C 0 0 0 0 0 0 -2.4769 1.4123 0.0283 N 0 0 0 0 0 0 -3.2638 2.2656 -0.7631 O 0 0 0 0 0 0 -2.5871 3.4689 -1.0253 N 0 0 0 0 0 0 -0.3337 1.5451 1.0120 N 0 0 0 0 0 0 1.3874 7.4547 -0.1382 C 0 0 0 0 0 0 0.7105 8.4507 0.0898 O 0 0 0 0 0 0 2.7018 7.5196 -0.2921 N 0 0 0 0 0 0 -4.0293 5.5136 2.4309 H 0 0 0 0 0 0 -3.4753 7.1474 2.0616 H 0 0 0 0 0 0 -4.2829 6.1758 0.8166 H 0 0 0 0 0 0 -1.4981 7.3778 0.6410 H 0 0 0 0 0 0 -2.3462 6.4806 -0.6177 H 0 0 0 0 0 0 -0.4981 0.6996 1.5363 H 0 0 0 0 0 0 0.4314 2.1315 1.3123 H 0 0 0 0 0 0 3.1716 6.6468 -0.4876 H 0 0 0 0 0 0 3.1746 8.4034 -0.2248 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 M END > ZINC00967433 > -20.4321 > 0.000149775 > 1 > ZINC00967433-477 $$$$ ZINC00967852 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -0.0155 1.4664 0.9685 C 0 0 0 0 0 0 1.0632 2.2569 1.0101 N 0 0 0 0 0 0 0.9824 3.5082 0.5136 C 0 0 0 0 0 0 -0.2436 3.9517 -0.0375 C 0 0 0 0 0 0 -1.3018 3.0066 -0.0143 C 0 0 0 0 0 0 -1.2315 1.7391 0.4842 N 0 0 0 0 0 0 -2.3870 3.6334 -0.5898 N 0 0 0 0 0 0 -1.9216 4.8977 -0.9173 C 0 0 0 0 0 0 -0.6725 5.1369 -0.6154 N 0 0 0 0 0 0 -3.7364 2.9928 -0.7510 C 0 0 2 0 0 0 -3.5228 1.9287 -0.8754 H 0 0 0 0 0 0 -4.5679 3.5808 -1.9152 C 0 0 2 0 0 0 -4.0538 4.4064 -2.4027 H 0 0 0 0 0 0 -5.8576 4.0366 -1.2252 C 0 0 2 0 0 0 -6.2318 4.9616 -1.6685 H 0 0 0 0 0 0 -5.4564 4.2051 0.2506 C 0 0 1 0 0 0 -6.2963 4.0214 0.9204 H 0 0 0 0 0 0 -4.4580 3.2072 0.4295 O 0 0 0 0 0 0 -4.8723 5.5826 0.5993 C 0 0 0 0 0 0 -4.7298 6.4542 -0.2584 O 0 0 0 0 0 0 -6.8843 3.0445 -1.3582 O 0 0 0 0 0 0 -4.9452 2.6195 -2.8755 O 0 0 0 0 0 0 2.0734 4.2765 0.5667 N 0 0 0 0 0 0 0.1145 0.4754 1.3813 H 0 0 0 0 0 0 -2.5190 5.6672 -1.3864 H 0 0 0 0 0 0 -4.5979 5.7215 1.6448 H 0 0 0 0 0 0 -7.6704 3.3520 -0.9281 H 0 0 0 0 0 0 -5.8045 2.3392 -2.5563 H 0 0 0 0 0 0 2.9224 3.9091 0.9628 H 0 0 0 0 0 0 2.0159 5.2107 0.1891 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 2 0 0 0 19 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 23 29 1 0 0 0 23 30 1 0 0 0 M END > ZINC00967852 > 10_S_18_7_12_11 > 12_S_22_10_14_13 > 14_R_21_16_12_15 > 16_R_18_19_14_17 > 15.8303 > 0.000233195 > 1 > 10_S_18_7_12_11 > 12_S_22_10_14_13 > 14_R_21_16_12_15 > 16_R_18_19_14_17 > 10_S_18_7_12_11 > 12_S_22_10_14_13 > 14_R_21_16_12_15 > 16_R_18_19_14_17 > ZINC00967852-478 $$$$ ZINC00972752 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 2.9165 8.9657 0.0284 C 0 0 0 0 0 0 2.3805 7.6715 -0.1783 O 0 0 0 0 0 0 1.1058 7.4188 0.1688 C 0 0 0 0 0 0 0.3759 8.2728 0.6744 O 0 0 0 0 0 0 0.7124 6.0365 -0.1125 C 0 0 0 0 0 0 -0.5634 5.5458 -0.2276 C 0 0 0 0 0 0 -0.3805 4.1824 -0.4377 N 0 0 0 0 0 0 0.9378 3.8709 -0.4400 N 0 0 0 0 0 0 1.6018 4.9631 -0.2426 N 0 0 0 0 0 0 -1.3322 3.1618 -0.6776 C 0 0 0 0 0 0 -1.3171 1.8963 -0.0152 C 0 0 0 0 0 0 -2.3034 1.1518 -0.4380 N 0 0 0 0 0 0 -2.9641 1.9451 -1.3902 O 0 0 0 0 0 0 -2.3348 3.1944 -1.5224 N 0 0 0 0 0 0 -0.4276 1.4373 0.9679 N 0 0 0 0 0 0 -1.8754 6.1892 -0.1869 C 0 0 0 0 0 0 -2.0956 7.2881 -0.6920 O 0 0 0 0 0 0 -2.7794 5.4742 0.4997 O 0 0 0 0 0 0 -4.0986 5.9744 0.6287 C 0 0 0 0 0 0 3.9524 8.9967 -0.3085 H 0 0 0 0 0 0 2.3530 9.7136 -0.5311 H 0 0 0 0 0 0 2.8934 9.2315 1.0861 H 0 0 0 0 0 0 -0.5029 0.4948 1.3199 H 0 0 0 0 0 0 0.3744 1.9798 1.2553 H 0 0 0 0 0 0 -4.7054 5.2783 1.2075 H 0 0 0 0 0 0 -4.1008 6.9376 1.1407 H 0 0 0 0 0 0 -4.5631 6.0995 -0.3503 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 25 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 M END > ZINC00972752 > -2.97364 > 9.90513e-05 > 1 > ZINC00972752-479 $$$$ ZINC00975021 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -5.0667 0.0694 -1.1420 C 0 0 0 0 0 0 -4.8636 -0.9049 0.0319 C 0 0 1 0 0 0 -5.5767 -1.7270 -0.0541 H 0 0 0 0 0 0 -3.4627 -1.5326 0.0310 C 0 0 0 0 0 0 -2.4816 -0.5028 0.0488 O 0 0 0 0 0 0 -1.1849 -0.8996 0.0705 C 0 0 0 0 0 0 -0.1106 0.0202 0.1094 C 0 0 0 0 0 0 1.0243 -0.6267 0.1205 N 0 0 0 0 0 0 0.6569 -1.9876 0.0883 O 0 0 0 0 0 0 -0.7433 -2.1324 0.0567 N 0 0 0 0 0 0 -0.2064 1.4147 0.1322 N 0 0 0 0 0 0 -5.0268 -0.2392 1.2820 O 0 0 0 0 0 0 -6.2900 -0.0061 1.7244 C 0 0 0 0 0 0 -6.5492 0.6900 2.9286 C 0 0 0 0 0 0 -7.8381 0.7710 3.1248 N 0 0 0 0 0 0 -8.4070 0.1099 2.0174 O 0 0 0 0 0 0 -7.4085 -0.3727 1.1500 N 0 0 0 0 0 0 -5.5990 1.2219 3.8053 N 0 0 0 0 0 0 -4.3848 0.9174 -1.0758 H 0 0 0 0 0 0 -4.8888 -0.4271 -2.0960 H 0 0 0 0 0 0 -6.0823 0.4640 -1.1643 H 0 0 0 0 0 0 -3.3371 -2.1486 -0.8613 H 0 0 0 0 0 0 -3.3495 -2.1850 0.8988 H 0 0 0 0 0 0 0.6202 1.9912 0.1270 H 0 0 0 0 0 0 -1.1076 1.8662 0.0943 H 0 0 0 0 0 0 -4.6166 1.0552 3.6479 H 0 0 0 0 0 0 -5.8805 1.6199 4.6872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 12 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 M END > ZINC00975021 > 2_S_12_4_1_3 > -3.45696 > 0.000128384 > 1 > 2_S_12_4_1_3 > 2_S_12_4_1_3 > ZINC00975021-480 $$$$ ZINC00976085 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.2798 2.3552 6.2081 C 0 0 0 0 0 0 -0.8910 1.4429 5.1284 N 0 0 0 0 0 0 0.1353 1.8305 4.2368 C 0 0 0 0 0 0 0.4992 0.9845 3.2510 C 0 0 0 0 0 0 -0.1376 -0.3274 3.0727 C 0 0 0 0 0 0 0.2425 -1.1129 2.2020 O 0 0 0 0 0 0 -1.1436 -0.5951 3.9566 N 0 0 0 0 0 0 -1.5376 0.2450 4.9758 C 0 0 0 0 0 0 -2.4491 -0.0725 5.7458 O 0 0 0 0 0 0 -1.8611 -1.8807 3.8417 C 0 0 0 0 0 0 1.4971 1.6236 2.5011 N 0 0 0 0 0 0 1.6570 2.8347 3.1134 C 0 0 0 0 0 0 0.8669 3.0040 4.1854 N 0 0 0 0 0 0 2.5798 3.8932 2.6977 N 0 3 0 0 0 0 3.3216 3.6983 1.7396 O 0 0 0 0 0 0 2.5796 4.9388 3.3413 O 0 5 0 0 0 0 2.1644 1.1103 1.3011 C 0 0 0 0 0 0 1.5481 1.6702 0.0016 C 0 0 1 0 0 0 1.8516 2.7078 -0.1444 H 0 0 0 0 0 0 1.9124 0.8578 -1.2497 C 0 0 0 0 0 0 1.1251 1.3391 -2.3290 O 0 0 0 0 0 0 0.1400 1.6471 0.0516 O 0 0 0 0 0 0 -1.2396 1.8489 7.1737 H 0 0 0 0 0 0 -0.6339 3.2308 6.2742 H 0 0 0 0 0 0 -2.3003 2.7082 6.0547 H 0 0 0 0 0 0 -1.6713 -2.4966 4.7219 H 0 0 0 0 0 0 -2.9380 -1.7143 3.7789 H 0 0 0 0 0 0 -1.5921 -2.4765 2.9685 H 0 0 0 0 0 0 2.1211 0.0248 1.2959 H 0 0 0 0 0 0 3.2317 1.3221 1.3496 H 0 0 0 0 0 0 2.9744 0.9568 -1.4806 H 0 0 0 0 0 0 1.7052 -0.2039 -1.1002 H 0 0 0 0 0 0 1.3503 0.8545 -3.1112 H 0 0 0 0 0 0 -0.1086 1.6723 -0.8708 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M CHG 2 14 1 16 -1 M END > ZINC00976085 > 18_S_22_20_17_19 > 21.1779 > 5.85385e-05 > 1 > 18_S_22_20_17_19 > 18_S_22_20_17_19 > ZINC00976085-481 $$$$ ZINC00976085 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.3635 2.3586 6.0966 C 0 0 0 0 0 0 -0.9001 1.4397 5.0483 N 0 0 0 0 0 0 0.1801 1.7951 4.2108 C 0 0 0 0 0 0 0.6279 0.9575 3.2540 C 0 0 0 0 0 0 -0.0478 -0.3631 3.0501 C 0 0 0 0 0 0 0.3610 -1.1423 2.1898 O 0 0 0 0 0 0 -1.0995 -0.6089 3.8852 N 0 0 0 0 0 0 -1.5431 0.2444 4.8691 C 0 0 0 0 0 0 -2.4971 -0.0453 5.5885 O 0 0 0 0 0 0 -1.8269 -1.8868 3.7426 C 0 0 0 0 0 0 1.6394 1.5884 2.5606 N 0 0 0 0 0 0 1.7803 2.8153 3.1204 C 0 0 0 0 0 0 2.6744 3.9239 2.7324 N 0 3 0 0 0 0 3.4632 3.7773 1.8096 O 0 0 0 0 0 0 2.5671 4.9471 3.4001 O 0 5 0 0 0 0 2.3269 1.1234 1.3352 C 0 0 0 0 0 0 1.6552 1.6957 0.0653 C 0 0 1 0 0 0 2.1116 2.6509 -0.2018 H 0 0 0 0 0 0 1.6967 0.7627 -1.1565 C 0 0 0 0 0 0 0.7994 1.2934 -2.1209 O 0 0 0 0 0 0 0.2805 1.9373 0.2976 O 0 0 0 0 0 0 -1.3883 1.8572 7.0669 H 0 0 0 0 0 0 -0.7339 3.2402 6.2092 H 0 0 0 0 0 0 -2.3778 2.7018 5.8814 H 0 0 0 0 0 0 -1.7492 -2.4743 4.6593 H 0 0 0 0 0 0 -2.8875 -1.7059 3.5573 H 0 0 0 0 0 0 -1.4774 -2.5257 2.9298 H 0 0 0 0 0 0 2.3057 0.0351 1.3190 H 0 0 0 0 0 0 3.3872 1.3739 1.3781 H 0 0 0 0 0 0 2.7068 0.6982 -1.5653 H 0 0 0 0 0 0 1.3808 -0.2494 -0.8947 H 0 0 0 0 0 0 0.8750 0.7909 -2.9227 H 0 0 0 0 0 0 -0.0715 1.9198 -0.5964 H 0 0 0 0 0 0 0.9095 2.9489 4.1339 N 0 3 0 0 0 0 0.8207 3.8037 4.6712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 34 2 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 34 35 1 0 0 0 M CHG 3 13 1 15 -1 34 1 M END > ZINC00976085 > 17_S_21_19_16_18 > 7.25647 > 7.64127e-05 > 1 > 17_S_21_19_16_18 > 17_S_21_19_16_18 > ZINC00976085-482 $$$$ ZINC00978258 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.4998 -0.3422 0.0143 C 0 0 0 0 0 0 -0.0062 -0.0092 0.0017 C 0 0 0 0 0 0 0.1529 1.3987 0.0082 O 0 0 0 0 0 0 1.3891 1.9333 -0.0004 C 0 0 0 0 0 0 2.4090 1.2415 -0.0140 O 0 0 0 0 0 0 1.3634 3.3938 0.0082 C 0 0 0 0 0 0 2.4630 4.2236 0.0027 C 0 0 0 0 0 0 3.8571 4.0037 -0.0116 C 0 0 0 0 0 0 4.6857 5.0801 -0.0132 N 0 0 0 0 0 0 4.1220 6.3350 -0.0007 C 0 0 0 0 0 0 2.7880 6.6266 0.0134 N 0 0 0 0 0 0 2.0260 5.5287 0.0142 N 0 0 0 0 0 0 0.6603 5.4938 0.0268 C 0 0 0 0 0 0 0.2264 4.2266 0.0236 N 0 0 0 0 0 0 -0.1161 6.6343 0.0406 N 0 0 0 0 0 0 5.0718 7.5129 -0.0028 C 0 0 0 0 0 0 4.6773 8.6799 0.0076 O 0 0 0 0 0 0 6.3705 7.1895 -0.0167 N 0 0 0 0 0 0 7.4695 8.1430 -0.0215 C 0 0 0 0 0 0 -1.9830 0.0639 0.9032 H 0 0 0 0 0 0 -2.0002 0.0741 -0.8602 H 0 0 0 0 0 0 -1.6571 -1.4206 0.0097 H 0 0 0 0 0 0 0.4671 -0.4322 -0.8857 H 0 0 0 0 0 0 0.4842 -0.4423 0.8748 H 0 0 0 0 0 0 4.2791 3.0082 -0.0213 H 0 0 0 0 0 0 -1.1232 6.5812 0.0498 H 0 0 0 0 0 0 0.3100 7.5503 0.0419 H 0 0 0 0 0 0 6.5542 6.1936 -0.0242 H 0 0 0 0 0 0 7.4343 8.7760 0.8666 H 0 0 0 0 0 0 8.4262 7.6207 -0.0334 H 0 0 0 0 0 0 7.4178 8.7862 -0.9013 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00978258 > 26.0664 > 0.000148398 > 1 > ZINC00978258-483 $$$$ ZINC00978258 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.6549 -0.2514 0.0162 C 0 0 0 0 0 0 -0.1447 -0.0000 0.0030 C 0 0 0 0 0 0 0.0974 1.4000 0.0087 O 0 0 0 0 0 0 1.3650 1.8476 -0.0007 C 0 0 0 0 0 0 2.3658 1.1355 -0.0142 O 0 0 0 0 0 0 1.4264 3.3195 0.0072 C 0 0 0 0 0 0 2.5614 4.1064 0.0011 C 0 0 0 0 0 0 3.9761 3.9850 -0.0129 C 0 0 0 0 0 0 4.7916 5.0639 -0.0143 N 0 0 0 0 0 0 4.1931 6.2861 -0.0017 C 0 0 0 0 0 0 2.8506 6.4834 0.0120 N 0 0 0 0 0 0 2.0640 5.4025 0.0132 N 0 0 0 0 0 0 0.7338 5.4033 0.0257 C 0 0 0 0 0 0 0.0133 6.5195 0.0389 N 0 0 0 0 0 0 5.0744 7.5166 -0.0028 C 0 0 0 0 0 0 4.5960 8.6498 0.0081 O 0 0 0 0 0 0 6.3951 7.2893 -0.0164 N 0 0 0 0 0 0 7.4073 8.3376 -0.0198 C 0 0 0 0 0 0 -2.1209 0.1721 0.9063 H 0 0 0 0 0 0 -2.1381 0.1824 -0.8596 H 0 0 0 0 0 0 -1.8664 -1.3214 0.0121 H 0 0 0 0 0 0 0.3027 -0.4524 -0.8837 H 0 0 0 0 0 0 0.3198 -0.4626 0.8755 H 0 0 0 0 0 0 4.4407 3.0067 -0.0229 H 0 0 0 0 0 0 -0.9969 6.5590 0.0486 H 0 0 0 0 0 0 0.4596 7.4308 0.0399 H 0 0 0 0 0 0 6.6895 6.3230 -0.0247 H 0 0 0 0 0 0 7.3186 8.9659 0.8682 H 0 0 0 0 0 0 8.4075 7.9039 -0.0316 H 0 0 0 0 0 0 7.3022 8.9761 -0.8987 H 0 0 0 0 0 0 0.3183 4.1367 0.0223 N 0 3 0 0 0 0 -0.6393 3.8100 0.0294 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 2 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC00978258 > 13.6113 > 0.000172132 > 1 > ZINC00978258-484 $$$$ ZINC00993856 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.0238 2.6517 -0.2916 C 0 0 0 0 0 0 0.1111 1.4398 -0.2028 C 0 0 0 0 0 0 0.5293 0.3031 -0.4129 O 0 0 0 0 0 0 -1.1494 1.7692 0.1070 O 0 0 0 0 0 0 -2.1381 0.7561 0.2726 C 0 0 2 0 0 0 -1.6947 -0.1422 0.7091 H 0 0 0 0 0 0 -2.8043 0.3758 -1.0550 C 0 0 0 0 0 0 -3.0300 1.3505 -2.0545 C 0 0 0 0 0 0 -3.6887 1.0038 -3.2499 C 0 0 0 0 0 0 -4.1275 -0.3182 -3.4538 C 0 0 0 0 0 0 -3.9037 -1.2944 -2.4644 C 0 0 0 0 0 0 -3.2442 -0.9491 -1.2690 C 0 0 0 0 0 0 -3.1572 1.2615 1.3153 C 0 0 0 0 0 0 -2.7490 1.5845 2.4292 O 0 0 0 0 0 0 -4.4414 1.3352 0.9215 N 0 0 0 0 0 0 -5.4892 1.7263 1.7444 N 0 0 0 0 0 0 -6.7254 1.8915 1.2704 C 0 0 0 0 0 0 -7.5666 2.1730 2.2470 N 0 0 0 0 0 0 -6.7558 2.1862 3.3784 N 0 0 0 0 0 0 -5.5126 1.9125 3.0849 N 0 0 0 0 0 0 -7.0453 1.7786 -0.0746 N 0 0 0 0 0 0 2.0567 2.3363 -0.4377 H 0 0 0 0 0 0 0.7307 3.2844 -1.1286 H 0 0 0 0 0 0 0.9656 3.2348 0.6272 H 0 0 0 0 0 0 -2.6936 2.3679 -1.9088 H 0 0 0 0 0 0 -3.8504 1.7497 -4.0155 H 0 0 0 0 0 0 -4.6269 -0.5869 -4.3742 H 0 0 0 0 0 0 -4.2329 -2.3115 -2.6257 H 0 0 0 0 0 0 -3.0749 -1.7080 -0.5173 H 0 0 0 0 0 0 -4.7583 1.0819 -0.0002 H 0 0 0 0 0 0 -6.3583 1.9616 -0.7859 H 0 0 0 0 0 0 -7.9916 2.0394 -0.3116 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 13 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC00993856 > 5_R_4_13_7_6 > -28.2146 > 7.97052e-05 > 1 > 5_R_4_13_7_6 > 5_R_4_13_7_6 > ZINC00993856-485 $$$$ ZINC00997138 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.0979 7.6040 -0.7565 C 0 0 0 0 0 0 0.7659 7.6874 -0.9828 N 0 0 0 0 0 0 0.0230 6.6040 -0.6786 C 0 0 0 0 0 0 0.5979 5.4236 -0.1452 C 0 0 0 0 0 0 0.1321 4.2387 0.2339 N 0 0 0 0 0 0 1.2268 3.5738 0.6424 C 0 0 0 0 0 0 2.3779 4.2633 0.5422 N 0 0 0 0 0 0 2.0023 5.4374 0.0510 C 0 0 0 0 0 0 2.7666 6.5308 -0.2669 N 0 0 0 0 0 0 4.2113 6.5822 -0.0260 C 0 0 0 0 0 0 5.0198 6.5392 -1.3344 C 0 0 1 0 0 0 4.9133 7.4898 -1.8611 H 0 0 0 0 0 0 6.5083 6.2224 -1.1340 C 0 0 0 0 0 0 7.0238 6.0127 -2.4258 O 0 0 0 0 0 0 4.4614 5.5248 -2.1448 O 0 0 0 0 0 0 1.1770 2.3063 1.1006 N 0 0 0 0 0 0 -0.0181 1.4676 1.0152 C 0 0 0 0 0 0 0.1562 0.4092 -0.0903 C 0 0 0 0 0 0 1.3236 -0.3677 0.1693 O 0 0 0 0 0 0 2.5046 0.4308 0.2168 C 0 0 0 0 0 0 2.3692 1.4896 1.3274 C 0 0 0 0 0 0 -1.2939 6.6903 -0.9062 N 0 0 0 0 0 0 2.6717 8.4897 -0.9943 H 0 0 0 0 0 0 4.4492 7.4869 0.5363 H 0 0 0 0 0 0 4.5012 5.7493 0.6177 H 0 0 0 0 0 0 7.0363 7.0349 -0.6333 H 0 0 0 0 0 0 6.6417 5.3154 -0.5423 H 0 0 0 0 0 0 6.3119 5.5639 -2.8763 H 0 0 0 0 0 0 3.5500 5.4762 -1.8892 H 0 0 0 0 0 0 -0.9165 2.0566 0.8288 H 0 0 0 0 0 0 -0.1731 0.9752 1.9759 H 0 0 0 0 0 0 -0.7102 -0.2519 -0.1185 H 0 0 0 0 0 0 0.2295 0.8807 -1.0718 H 0 0 0 0 0 0 3.3610 -0.2143 0.4141 H 0 0 0 0 0 0 2.6781 0.9033 -0.7515 H 0 0 0 0 0 0 2.2815 0.9980 2.2969 H 0 0 0 0 0 0 3.2750 2.0948 1.3762 H 0 0 0 0 0 0 -1.9043 5.9164 -0.6831 H 0 0 0 0 0 0 -1.7098 7.5329 -1.2720 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00997138 > 11_S_15_13_10_12 > -14.414 > 7.61599e-05 > 1 > 11_S_15_13_10_12 > 11_S_15_13_10_12 > ZINC00997138-486 $$$$ ZINC01005033 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.9795 4.0601 -0.3029 C 0 0 0 0 0 0 -1.4285 2.3073 -0.1774 S 0 0 0 0 0 0 0.0951 1.4170 -0.0830 C 0 0 0 0 0 0 0.1307 0.0276 0.0161 C 0 0 0 0 0 0 -0.8568 -0.9375 0.0603 C 0 0 0 0 0 0 -0.1699 -2.1380 0.1601 N 0 0 0 0 0 0 1.2018 -1.9217 0.1744 N 0 0 0 0 0 0 1.3586 -0.5839 0.0871 C 0 0 0 0 0 0 2.4863 0.1357 0.0544 N 0 0 0 0 0 0 2.3569 1.4561 -0.0397 C 0 0 0 0 0 0 1.2204 2.1458 -0.1108 N 0 0 0 0 0 0 -0.7588 -3.5217 0.2690 C 0 0 1 0 0 0 -1.8197 -3.3511 0.4547 H 0 0 0 0 0 0 -0.4846 -4.3968 -0.9601 C 0 0 2 0 0 0 -1.2509 -5.1723 -0.9965 H 0 0 0 0 0 0 0.8757 -5.0097 -0.6373 C 0 0 2 0 0 0 0.9408 -6.0322 -1.0120 H 0 0 0 0 0 0 0.9862 -4.9310 0.9047 C 0 0 1 0 0 0 1.9035 -4.4166 1.1975 H 0 0 0 0 0 0 -0.1537 -4.1793 1.3346 O 0 0 0 0 0 0 0.9241 -6.3142 1.5789 C 0 0 0 0 0 0 1.3406 -6.2262 2.9282 O 0 0 0 0 0 0 1.8963 -4.2403 -1.2620 O 0 0 0 0 0 0 -0.4057 -3.7097 -2.1933 O 0 0 0 0 0 0 -0.4044 4.3660 0.5712 H 0 0 0 0 0 0 -0.3719 4.2312 -1.1917 H 0 0 0 0 0 0 -1.8740 4.6785 -0.3668 H 0 0 0 0 0 0 -1.9360 -0.9021 0.0331 H 0 0 0 0 0 0 3.2708 2.0305 -0.0633 H 0 0 0 0 0 0 -0.0803 -6.7347 1.5171 H 0 0 0 0 0 0 1.5986 -7.0058 1.0720 H 0 0 0 0 0 0 1.2522 -7.0727 3.3385 H 0 0 0 0 0 0 1.9385 -3.4120 -0.7786 H 0 0 0 0 0 0 0.5362 -3.6487 -2.3489 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 M END > ZINC01005033 > 12_R_20_6_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > -58.0894 > 6.32624e-05 > 1 > 12_R_20_6_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_R_20_6_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC01005033-487 $$$$ ZINC01010118 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 3.9261 4.2611 -0.4237 C 0 0 0 0 0 0 2.8346 3.3434 0.0043 C 0 0 0 0 0 0 1.5299 3.2035 -0.3738 C 0 0 0 0 0 0 1.0712 2.1328 0.4428 C 0 0 0 0 0 0 2.0092 1.6648 1.2424 N 0 0 0 0 0 0 3.1448 2.4359 0.9685 O 0 0 0 0 0 0 -0.2232 1.5717 0.4591 N 0 0 0 0 0 0 -1.3029 1.9166 -0.2600 C 0 0 0 0 0 0 -1.3256 2.8147 -1.0993 O 0 0 0 0 0 0 -2.5728 1.1077 0.0008 C 0 0 0 0 0 0 -3.7869 2.0054 0.3309 C 0 0 1 0 0 0 -3.7514 2.9406 -0.2301 H 0 0 0 0 0 0 -5.1255 1.3265 -0.0275 C 0 0 0 0 0 0 -5.3396 0.9526 -1.1792 O 0 0 0 0 0 0 -6.0099 1.1854 1.0346 N 0 0 0 0 0 0 -5.4918 1.6828 2.0965 C 0 0 0 0 0 0 -3.8688 2.4020 2.0806 S 0 0 0 0 0 0 -6.1031 1.7148 3.3250 N 0 0 0 0 0 0 4.2843 4.8514 0.4196 H 0 0 0 0 0 0 4.7680 3.6962 -0.8236 H 0 0 0 0 0 0 3.5793 4.9471 -1.1962 H 0 0 0 0 0 0 0.9902 3.7744 -1.1148 H 0 0 0 0 0 0 -0.3326 0.8174 1.1161 H 0 0 0 0 0 0 -2.7596 0.5343 -0.9082 H 0 0 0 0 0 0 -2.4179 0.3739 0.7924 H 0 0 0 0 0 0 -5.6917 2.1290 4.1472 H 0 0 0 0 0 0 -7.0330 1.3528 3.4740 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 M END > ZINC01010118 > 11_S_17_13_10_12 > -41.4827 > 0.000129311 > 1 > 11_S_17_13_10_12 > 11_S_17_13_10_12 > ZINC01010118-488 $$$$ ZINC01022306 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.2505 -3.5404 -5.0729 C 0 0 0 0 0 0 3.7748 -2.6137 -3.9643 C 0 0 0 0 0 0 2.9161 -1.5489 -4.3102 C 0 0 0 0 0 0 2.4649 -0.6422 -3.3349 C 0 0 0 0 0 0 2.8687 -0.7831 -1.9897 C 0 0 0 0 0 0 3.7244 -1.8462 -1.6441 C 0 0 0 0 0 0 4.1805 -2.7733 -2.6088 C 0 0 0 0 0 0 5.0666 -3.8674 -2.1613 N 0 3 0 0 0 0 5.8604 -3.6200 -1.2591 O 0 0 0 0 0 0 4.9524 -4.9726 -2.6802 O 0 5 0 0 0 0 2.4684 0.0602 -1.0154 N 0 0 0 0 0 0 1.7188 1.2776 -1.2587 C 0 0 1 0 0 0 0.8480 1.0575 -1.8804 H 0 0 0 0 0 0 1.2808 1.8969 0.0677 C 0 0 1 0 0 0 2.0849 1.8138 0.8022 H 0 0 0 0 0 0 1.0773 3.3518 -0.3208 C 0 0 1 0 0 0 1.2318 4.0244 0.5243 H 0 0 0 0 0 0 2.1034 3.5512 -1.4466 C 0 0 2 0 0 0 1.6512 4.0957 -2.2769 H 0 0 0 0 0 0 2.4718 2.2471 -1.9045 O 0 0 0 0 0 0 3.3795 4.2981 -1.0018 C 0 0 2 0 0 0 3.1125 5.3281 -0.7592 H 0 0 0 0 0 0 4.5015 4.3113 -2.0505 C 0 0 0 0 0 0 5.6628 4.8711 -1.4496 O 0 0 0 0 0 0 3.9571 3.7332 0.1569 O 0 0 0 0 0 0 -0.2551 3.4816 -0.7805 O 0 0 0 0 0 0 0.0685 1.3242 0.5329 O 0 0 0 0 0 0 3.7563 -4.5097 -4.9978 H 0 0 0 0 0 0 4.0309 -3.1300 -6.0589 H 0 0 0 0 0 0 5.3284 -3.6957 -5.0163 H 0 0 0 0 0 0 2.6000 -1.4132 -5.3345 H 0 0 0 0 0 0 1.8193 0.1658 -3.6456 H 0 0 0 0 0 0 4.0391 -1.9715 -0.6181 H 0 0 0 0 0 0 3.0324 0.0744 -0.1771 H 0 0 0 0 0 0 4.7291 3.3001 -2.3934 H 0 0 0 0 0 0 4.2047 4.8921 -2.9251 H 0 0 0 0 0 0 6.3554 4.8910 -2.0954 H 0 0 0 0 0 0 4.8585 4.0446 0.1086 H 0 0 0 0 0 0 -0.6971 2.7716 -0.3166 H 0 0 0 0 0 0 0.2040 0.3865 0.5478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 25 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 27 40 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC01022306 > 12_R_20_11_14_13 > 14_R_27_12_16_15 > 16_R_26_14_18_17 > 18_R_20_16_21_19 > 21_S_25_18_23_22 > 28.157 > 6.11263e-05 > 1 > 12_R_20_11_14_13 > 14_R_27_12_16_15 > 16_R_26_14_18_17 > 18_R_20_16_21_19 > 21_S_25_18_23_22 > 12_R_20_11_14_13 > 14_R_27_12_16_15 > 16_R_26_14_18_17 > 18_R_20_16_21_19 > 21_S_25_18_23_22 > ZINC01022306-489 $$$$ ZINC01027326 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 6.2669 0.9129 0.8750 C 0 0 0 0 0 0 5.3915 1.4054 1.9336 N 0 0 0 0 0 0 5.7900 2.3840 2.7906 C 0 0 0 0 0 0 5.0329 2.6706 3.9519 C 0 0 0 0 0 0 5.4245 3.6875 4.8432 C 0 0 0 0 0 0 6.5884 4.4356 4.5921 C 0 0 0 0 0 0 7.3567 4.1628 3.4459 C 0 0 0 0 0 0 6.9610 3.1467 2.5535 C 0 0 0 0 0 0 4.1056 0.8352 1.9740 N 0 0 1 0 0 0 3.3778 1.4010 0.8752 O 0 0 0 0 0 0 2.0107 1.0340 1.0067 C 0 0 2 0 0 0 1.9364 -0.0524 0.9334 H 0 0 0 0 0 0 1.2752 1.6906 -0.1819 C 0 0 2 0 0 0 1.8175 1.4664 -1.1020 H 0 0 0 0 0 0 1.1679 3.2204 -0.0174 C 0 0 1 0 0 0 0.4703 3.6166 -0.7574 H 0 0 0 0 0 0 0.6906 3.6009 1.3948 C 0 0 1 0 0 0 -0.3743 3.3810 1.4888 H 0 0 0 0 0 0 1.4718 2.8488 2.5001 C 0 0 2 0 0 0 2.5093 3.1863 2.5161 H 0 0 0 0 0 0 1.4116 1.4491 2.2319 O 0 0 0 0 0 0 0.8339 3.0649 3.8847 C 0 0 0 0 0 0 1.7025 2.6459 4.9235 O 0 0 0 0 0 0 0.9012 4.9950 1.4855 O 0 0 0 0 0 0 2.4247 3.8512 -0.2553 O 0 0 0 0 0 0 -0.0049 1.1055 -0.3361 O 0 0 0 0 0 0 6.3952 1.6728 0.1033 H 0 0 0 0 0 0 7.2475 0.6495 1.2734 H 0 0 0 0 0 0 5.8550 0.0231 0.3976 H 0 0 0 0 0 0 4.1349 2.1134 4.1749 H 0 0 0 0 0 0 4.8234 3.8894 5.7177 H 0 0 0 0 0 0 6.8885 5.2172 5.2754 H 0 0 0 0 0 0 8.2498 4.7366 3.2467 H 0 0 0 0 0 0 7.5710 2.9759 1.6804 H 0 0 0 0 0 0 4.1595 -0.1648 1.7866 H 0 0 0 0 0 0 0.6265 4.1257 4.0339 H 0 0 0 0 0 0 -0.1200 2.5408 3.9550 H 0 0 0 0 0 0 1.2585 2.7588 5.7497 H 0 0 0 0 0 0 1.6217 5.1522 0.8782 H 0 0 0 0 0 0 3.0876 3.3539 0.2174 H 0 0 0 0 0 0 0.0826 0.1686 -0.2468 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC01027326 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > 36.3339 > 7.02077e-05 > 1 > 9_S_10_2_35 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > 9_S_10_2_35 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > ZINC01027326-490 $$$$ ZINC01030727 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.2457 3.1716 -0.9370 C 0 0 0 0 0 0 1.3109 1.8070 -0.2704 C 0 0 0 0 0 0 2.3657 1.3569 0.1737 O 0 0 0 0 0 0 0.1274 1.1929 -0.2337 O 0 0 0 0 0 0 0.0380 -0.0921 0.3558 C 0 0 0 0 0 0 -1.3030 -0.7039 0.0911 C 0 0 0 0 0 0 -1.9168 -0.9474 -1.1047 C 0 0 0 0 0 0 -3.1413 -1.4892 -0.7426 N 0 0 0 0 0 0 -3.2446 -1.5797 0.6066 N 0 0 0 0 0 0 -2.1533 -1.1066 1.1180 N 0 0 0 0 0 0 -4.1969 -1.9295 -1.5787 C 0 0 0 0 0 0 -5.5858 -1.8180 -1.2519 C 0 0 0 0 0 0 -6.3187 -2.3109 -2.2141 N 0 0 0 0 0 0 -5.3954 -2.7443 -3.1787 O 0 0 0 0 0 0 -4.0793 -2.4924 -2.7576 N 0 0 0 0 0 0 -6.1795 -1.2616 -0.1087 N 0 0 0 0 0 0 -1.4624 -0.6950 -2.5070 C 0 0 0 0 0 0 -2.3050 0.3207 -3.0319 O 0 0 0 0 0 0 -1.7843 1.4844 -3.4475 C 0 0 0 0 0 0 -0.5931 1.7898 -3.4434 O 0 0 0 0 0 0 -2.8469 2.4468 -3.9522 C 0 0 0 0 0 0 0.2984 3.6617 -0.7143 H 0 0 0 0 0 0 2.0587 3.8046 -0.5825 H 0 0 0 0 0 0 1.3350 3.0627 -2.0176 H 0 0 0 0 0 0 0.8224 -0.7370 -0.0434 H 0 0 0 0 0 0 0.2158 -0.0056 1.4287 H 0 0 0 0 0 0 -5.6296 -0.8872 0.6515 H 0 0 0 0 0 0 -7.1831 -1.2573 -0.0057 H 0 0 0 0 0 0 -0.4061 -0.4227 -2.5197 H 0 0 0 0 0 0 -1.5618 -1.5963 -3.1116 H 0 0 0 0 0 0 -3.5175 2.7259 -3.1402 H 0 0 0 0 0 0 -2.3821 3.3504 -4.3462 H 0 0 0 0 0 0 -3.4313 1.9818 -4.7457 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC01030727 > -19.1656 > 8.4808e-05 > 1 > ZINC01030727-491 $$$$ ZINC01035331 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.5705 3.5549 -0.1925 C 0 0 0 0 0 0 -0.7713 2.2675 -0.4538 N 0 0 0 0 0 0 0.4923 1.8028 -0.1967 C 0 0 0 0 0 0 1.3946 2.6989 0.1996 N 0 0 0 0 0 0 0.6712 3.8488 0.2075 N 0 0 0 0 0 0 1.2677 5.1826 0.5479 C 0 0 1 0 0 0 0.4143 5.7940 0.8439 H 0 0 0 0 0 0 2.3444 5.0552 1.6289 C 0 0 1 0 0 0 2.1460 4.1940 2.2698 H 0 0 0 0 0 0 3.6328 4.8789 0.8265 C 0 0 1 0 0 0 3.9141 3.8242 0.8097 H 0 0 0 0 0 0 3.2963 5.3763 -0.5968 C 0 0 2 0 0 0 3.8266 6.3096 -0.7934 H 0 0 0 0 0 0 1.8992 5.6717 -0.5936 O 0 0 0 0 0 0 3.6265 4.3632 -1.7114 C 0 0 0 0 0 0 3.7136 5.0220 -2.9616 O 0 0 0 0 0 0 4.6729 5.6468 1.4197 O 0 0 0 0 0 0 2.4110 6.2024 2.4624 O 0 0 0 0 0 0 0.8247 0.3430 -0.3752 C 0 0 0 0 0 0 1.9431 -0.1290 -0.1929 O 0 0 0 0 0 0 -0.2095 -0.3950 -0.7546 N 0 0 0 0 0 0 -1.3422 4.3044 -0.2990 H 0 0 0 0 0 0 4.5935 3.8981 -1.5150 H 0 0 0 0 0 0 2.8906 3.5625 -1.7641 H 0 0 0 0 0 0 3.8536 4.3755 -3.6366 H 0 0 0 0 0 0 4.4321 6.5563 1.2964 H 0 0 0 0 0 0 3.2410 6.1297 2.9181 H 0 0 0 0 0 0 -1.0720 0.1204 -0.8763 H 0 0 0 0 0 0 -0.1102 -1.3818 -0.9069 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 28 1 0 0 0 21 29 1 0 0 0 M END > ZINC01035331 > 6_R_14_5_8_7 > 8_R_18_6_10_9 > 10_R_17_8_12_11 > 12_R_14_10_15_13 > 28.521 > 0.00013779 > 1 > 6_R_14_5_8_7 > 8_R_18_6_10_9 > 10_R_17_8_12_11 > 12_R_14_10_15_13 > 6_R_14_5_8_7 > 8_R_18_6_10_9 > 10_R_17_8_12_11 > 12_R_14_10_15_13 > ZINC01035331-492 $$$$ ZINC01041275 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.6950 1.4396 0.8303 C 0 0 0 0 0 0 -1.6842 2.2214 0.2053 C 0 0 0 0 0 0 -1.4939 3.6137 0.1109 C 0 0 0 0 0 0 -0.3284 4.1586 0.6874 C 0 0 0 0 0 0 0.6262 3.4144 1.2817 N 0 0 0 0 0 0 0.4412 2.0820 1.3502 C 0 0 0 0 0 0 -2.5359 4.4788 -0.5266 C 0 0 0 0 0 0 -3.7314 4.1864 -0.4656 O 0 0 0 0 0 0 -2.1055 5.5605 -1.1862 N 0 0 0 0 0 0 -3.0151 6.4330 -1.7896 N 0 0 2 0 0 0 -3.1386 7.7051 -1.0700 C 0 0 1 0 0 0 -3.2283 8.4496 -1.8658 H 0 0 0 0 0 0 -4.4190 7.7246 -0.1933 C 0 0 2 0 0 0 -5.2826 7.5534 -0.8381 H 0 0 0 0 0 0 -4.5469 9.1048 0.4787 C 0 0 1 0 0 0 -5.3570 9.0838 1.2096 H 0 0 0 0 0 0 -3.2379 9.5178 1.1725 C 0 0 1 0 0 0 -3.1073 8.9099 2.0699 H 0 0 0 0 0 0 -2.0238 9.3134 0.2412 C 0 0 0 0 0 0 -2.0098 7.9936 -0.2909 O 0 0 0 0 0 0 -3.3445 10.8908 1.5316 O 0 0 0 0 0 0 -4.8540 10.1232 -0.4505 O 0 0 0 0 0 0 -4.4086 6.7132 0.7971 O 0 0 0 0 0 0 -0.8063 0.3687 0.9147 H 0 0 0 0 0 0 -2.5723 1.7562 -0.1986 H 0 0 0 0 0 0 -0.1442 5.2232 0.6694 H 0 0 0 0 0 0 1.2196 1.5123 1.8360 H 0 0 0 0 0 0 -1.1335 5.8324 -1.1882 H 0 0 0 0 0 0 -3.9062 5.9467 -1.8950 H 0 0 0 0 0 0 -2.0362 10.0326 -0.5799 H 0 0 0 0 0 0 -1.0962 9.4800 0.7892 H 0 0 0 0 0 0 -2.6154 11.1059 2.0957 H 0 0 0 0 0 0 -4.5908 10.9159 0.0112 H 0 0 0 0 0 0 -4.3057 5.8713 0.3618 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC01041275 > 11_R_20_10_13_12 > 13_S_23_11_15_14 > 15_R_22_13_17_16 > 17_R_21_15_19_18 > -3.63007 > 0.000134898 > 1 > 10_S_9_11_29 > 11_R_20_10_13_12 > 13_S_23_11_15_14 > 15_R_22_13_17_16 > 17_R_21_15_19_18 > 10_S_9_11_29 > 11_R_20_10_13_12 > 13_S_23_11_15_14 > 15_R_22_13_17_16 > 17_R_21_15_19_18 > ZINC01041275-493 $$$$ ZINC01041276 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -4.7509 0.6349 -0.0086 C 0 0 0 0 0 0 -3.5833 1.3761 -0.2700 C 0 0 0 0 0 0 -2.3301 0.7695 -0.0591 C 0 0 0 0 0 0 -2.3135 -0.5727 0.3712 C 0 0 0 0 0 0 -3.4277 -1.2870 0.6297 N 0 0 0 0 0 0 -4.6202 -0.6899 0.4407 C 0 0 0 0 0 0 -1.0668 1.5210 -0.3486 C 0 0 0 0 0 0 -1.0323 2.3766 -1.2314 O 0 0 0 0 0 0 -0.0187 1.2416 0.4365 N 0 0 0 0 0 0 1.2283 1.8199 0.2045 N 0 0 1 0 0 0 2.2871 0.8128 0.1574 C 0 0 2 0 0 0 3.2070 1.3510 0.3957 H 0 0 0 0 0 0 2.3359 0.1970 -1.2598 C 0 0 2 0 0 0 1.3641 -0.2378 -1.5020 H 0 0 0 0 0 0 3.4416 -0.8667 -1.2889 C 0 0 1 0 0 0 4.4228 -0.3997 -1.1810 H 0 0 0 0 0 0 3.2329 -1.9047 -0.1812 C 0 0 1 0 0 0 4.1073 -2.5556 -0.1233 H 0 0 0 0 0 0 3.0363 -1.2092 1.1804 C 0 0 0 0 0 0 2.0350 -0.1988 1.0965 O 0 0 0 0 0 0 2.1168 -2.7236 -0.5058 O 0 0 0 0 0 0 3.3636 -1.5542 -2.5203 O 0 0 0 0 0 0 2.7135 1.1378 -2.2388 O 0 0 0 0 0 0 -5.7278 1.0716 -0.1543 H 0 0 0 0 0 0 -3.6513 2.3957 -0.6226 H 0 0 0 0 0 0 -1.3807 -1.0969 0.5223 H 0 0 0 0 0 0 -5.4957 -1.2866 0.6507 H 0 0 0 0 0 0 -0.0614 0.5429 1.1640 H 0 0 0 0 0 0 1.1742 2.3580 -0.6641 H 0 0 0 0 0 0 2.7600 -1.9308 1.9497 H 0 0 0 0 0 0 3.9719 -0.7505 1.5045 H 0 0 0 0 0 0 1.9145 -3.2695 0.2409 H 0 0 0 0 0 0 2.7011 -2.2227 -2.3619 H 0 0 0 0 0 0 2.9451 0.6195 -3.0014 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC01041276 > 11_S_20_10_13_12 > 13_S_23_11_15_14 > 15_R_22_13_17_16 > 17_R_21_15_19_18 > -5.8977 > 8.29699e-05 > 1 > 10_R_9_11_29 > 11_S_20_10_13_12 > 13_S_23_11_15_14 > 15_R_22_13_17_16 > 17_R_21_15_19_18 > 10_R_9_11_29 > 11_S_20_10_13_12 > 13_S_23_11_15_14 > 15_R_22_13_17_16 > 17_R_21_15_19_18 > ZINC01041276-494 $$$$ ZINC01042107 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.7696 5.7974 0.0152 C 0 0 0 0 0 0 3.0139 4.4908 0.2085 C 0 0 0 0 0 0 3.5716 3.4772 0.6165 O 0 0 0 0 0 0 1.6097 4.5342 -0.1123 N 0 0 0 0 0 0 0.6895 3.5488 -0.0511 C 0 0 0 0 0 0 0.9428 2.1536 0.2738 C 0 0 0 0 0 0 -0.1232 1.3232 0.2814 C 0 0 0 0 0 0 -1.4057 1.7698 0.0042 N 0 0 0 0 0 0 -1.6214 3.1173 -0.3291 C 0 0 0 0 0 0 -2.7466 3.5313 -0.6006 O 0 0 0 0 0 0 -0.5370 3.9450 -0.3282 N 0 0 0 0 0 0 -2.6018 0.8560 -0.0313 C 0 0 2 0 0 0 -2.9923 0.9180 -1.0505 H 0 0 0 0 0 0 -3.6302 1.2368 1.0579 C 0 0 2 0 0 0 -3.1913 1.9286 1.7794 H 0 0 0 0 0 0 -3.9209 -0.1050 1.7318 C 0 0 2 0 0 0 -3.4038 -0.1623 2.6908 H 0 0 0 0 0 0 -3.3462 -1.1331 0.7488 C 0 0 1 0 0 0 -4.0518 -1.3127 -0.0658 H 0 0 0 0 0 0 -2.2069 -0.4467 0.2501 O 0 0 0 0 0 0 -2.9210 -2.4509 1.4119 C 0 0 0 0 0 0 -2.6361 -3.4202 0.4206 O 0 0 0 0 0 0 -5.3178 -0.2184 1.9079 O 0 0 0 0 0 0 -4.8150 1.7984 0.5022 O 0 0 0 0 0 0 4.8205 5.6671 0.2755 H 0 0 0 0 0 0 3.7139 6.1222 -1.0236 H 0 0 0 0 0 0 3.3551 6.5776 0.6534 H 0 0 0 0 0 0 1.2374 5.4172 -0.4194 H 0 0 0 0 0 0 1.9071 1.7284 0.5032 H 0 0 0 0 0 0 0.0581 0.2837 0.5131 H 0 0 0 0 0 0 -2.0581 -2.3039 2.0624 H 0 0 0 0 0 0 -3.7369 -2.8265 2.0318 H 0 0 0 0 0 0 -2.4109 -4.2352 0.8430 H 0 0 0 0 0 0 -5.6541 0.5059 1.3758 H 0 0 0 0 0 0 -4.5306 2.5883 0.0444 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC01042107 > 12_S_20_8_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > -20.5622 > 6.08615e-05 > 1 > 12_S_20_8_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_8_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC01042107-495 $$$$ ZINC01042131 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.4342 -0.7489 -3.3295 C 0 0 0 0 0 0 -1.8946 -0.9200 -3.2600 C 0 0 0 0 0 0 -2.6300 -0.9438 -2.1955 N 0 0 0 0 0 0 -1.9786 -0.7865 -0.9609 C 0 0 0 0 0 0 -2.5868 -0.7390 0.1070 O 0 0 0 0 0 0 -0.5495 -0.6762 -0.9871 N 0 0 0 0 0 0 0.1880 -0.6187 -2.2051 N 0 0 0 0 0 0 0.1836 -0.4046 0.3158 C 0 0 1 0 0 0 -0.3596 -0.9681 1.0771 H 0 0 0 0 0 0 1.6848 -0.7770 0.2840 C 0 0 1 0 0 0 1.9589 -1.3009 -0.6308 H 0 0 0 0 0 0 2.3690 0.5910 0.3997 C 0 0 1 0 0 0 3.2549 0.6621 -0.2332 H 0 0 0 0 0 0 1.2723 1.5759 -0.0313 C 0 0 1 0 0 0 1.1899 1.5649 -1.1192 H 0 0 0 0 0 0 0.1273 0.9724 0.5568 O 0 0 0 0 0 0 1.4238 3.0270 0.4495 C 0 0 0 0 0 0 0.4531 3.8151 -0.2073 O 0 0 0 0 0 0 2.7351 0.8287 1.7585 O 0 0 0 0 0 0 2.0882 -1.5592 1.3904 O 0 0 0 0 0 0 -2.4771 -1.0616 -4.5005 N 0 0 0 0 0 0 0.0792 -0.7304 -4.2910 H 0 0 0 0 0 0 1.3026 3.1071 1.5303 H 0 0 0 0 0 0 2.4144 3.4102 0.2014 H 0 0 0 0 0 0 -0.3900 3.4076 -0.0578 H 0 0 0 0 0 0 1.9222 0.9204 2.2425 H 0 0 0 0 0 0 2.6480 -0.9680 1.8902 H 0 0 0 0 0 0 -1.9841 -1.0505 -5.3790 H 0 0 0 0 0 0 -3.4742 -1.1822 -4.5971 H 0 0 0 0 0 0 1 7 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 24 1 0 0 0 18 25 1 0 0 0 19 26 1 0 0 0 20 27 1 0 0 0 21 28 1 0 0 0 21 29 1 0 0 0 M END > ZINC01042131 > 8_R_16_6_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > 34.4677 > 0.000108877 > 1 > 8_R_16_6_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > 8_R_16_6_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > ZINC01042131-496 $$$$ ZINC01051629 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.4539 4.0556 3.4479 C 0 0 0 0 0 0 -1.3651 4.8983 2.1857 C 0 0 0 0 0 0 -2.1267 6.0809 2.0945 C 0 0 0 0 0 0 -2.0684 6.8768 0.9357 C 0 0 0 0 0 0 -1.2464 6.5024 -0.1506 C 0 0 0 0 0 0 -0.4858 5.3159 -0.0535 C 0 0 0 0 0 0 -0.5378 4.5090 1.1052 C 0 0 0 0 0 0 0.1874 3.3773 1.2112 N 0 0 0 0 0 0 0.7722 2.6572 0.0951 C 0 0 2 0 0 0 0.0033 2.5870 -0.6776 H 0 0 0 0 0 0 1.1726 1.2368 0.5590 C 0 0 1 0 0 0 1.3923 0.6426 -0.3301 H 0 0 0 0 0 0 2.3961 1.2982 1.4883 C 0 0 2 0 0 0 2.1272 1.7451 2.4474 H 0 0 0 0 0 0 3.5412 2.0935 0.8576 C 0 0 2 0 0 0 4.3373 2.2364 1.5904 H 0 0 0 0 0 0 3.0396 3.4589 0.3676 C 0 0 0 0 0 0 1.8947 3.2816 -0.4675 O 0 0 0 0 0 0 4.0810 1.3703 -0.2359 O 0 0 0 0 0 0 2.8661 -0.0194 1.6858 O 0 0 0 0 0 0 0.1546 0.6111 1.3097 O 0 0 0 0 0 0 -1.1811 7.3369 -1.3663 N 0 3 0 0 0 0 -0.4671 6.9636 -2.2916 O 0 0 0 0 0 0 -1.8457 8.3681 -1.3960 O 0 5 0 0 0 0 -0.4773 3.9849 3.9273 H 0 0 0 0 0 0 -2.1509 4.4848 4.1679 H 0 0 0 0 0 0 -1.7984 3.0487 3.2088 H 0 0 0 0 0 0 -2.7629 6.3851 2.9132 H 0 0 0 0 0 0 -2.6590 7.7805 0.8816 H 0 0 0 0 0 0 0.1483 5.0381 -0.8822 H 0 0 0 0 0 0 0.0711 2.8059 2.0392 H 0 0 0 0 0 0 2.7837 4.0982 1.2140 H 0 0 0 0 0 0 3.8181 3.9808 -0.1899 H 0 0 0 0 0 0 3.6063 1.6522 -1.0085 H 0 0 0 0 0 0 3.5208 -0.1343 1.0009 H 0 0 0 0 0 0 0.5758 -0.1475 1.6989 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC01051629 > 9_S_18_8_11_10 > 11_R_21_9_13_12 > 13_S_20_11_15_14 > 15_S_19_13_17_16 > 5.80733 > 4.47568e-05 > 1 > 9_S_18_8_11_10 > 11_R_21_9_13_12 > 13_S_20_11_15_14 > 15_S_19_13_17_16 > 9_S_18_8_11_10 > 11_R_21_9_13_12 > 13_S_20_11_15_14 > 15_S_19_13_17_16 > ZINC01051629-497 $$$$ ZINC01052452 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.1331 1.1791 -0.4185 C 0 0 0 0 0 0 1.1364 1.8060 -0.3151 C 0 0 0 0 0 0 1.2416 3.2005 -0.1015 C 0 0 0 0 0 0 0.0414 3.9243 0.0020 C 0 0 0 0 0 0 -1.1930 3.3160 -0.0980 C 0 0 0 0 0 0 -1.3258 1.9328 -0.3104 C 0 0 0 0 0 0 -2.1532 4.3292 0.0490 N 0 0 0 0 0 0 -1.5278 5.5059 0.2420 C 0 0 0 0 0 0 -2.0679 6.5983 0.4023 O 0 0 0 0 0 0 -0.1992 5.2896 0.2097 N 0 0 0 0 0 0 0.8373 6.2920 0.4403 C 0 0 0 0 0 0 1.5366 6.6500 -0.8668 C 0 0 0 0 0 0 2.7224 6.3677 -1.0317 O 0 0 0 0 0 0 0.7943 7.2493 -1.8073 N 0 0 0 0 0 0 1.3542 7.5913 -3.0360 N 0 0 0 0 0 0 -3.6008 4.1269 0.0288 C 0 0 0 0 0 0 -4.1321 3.8411 -1.3788 C 0 0 0 0 0 0 -3.3893 3.8734 -2.3606 O 0 0 0 0 0 0 -5.4370 3.5582 -1.4806 N 0 0 0 0 0 0 -5.9993 3.2696 -2.7222 N 0 0 0 0 0 0 -0.1896 0.1135 -0.5886 H 0 0 0 0 0 0 2.0352 1.2130 -0.4065 H 0 0 0 0 0 0 2.2050 3.6860 -0.0309 H 0 0 0 0 0 0 -2.2936 1.4625 -0.3997 H 0 0 0 0 0 0 0.4227 7.1976 0.8864 H 0 0 0 0 0 0 1.5681 5.9037 1.1502 H 0 0 0 0 0 0 -0.1801 7.4629 -1.6359 H 0 0 0 0 0 0 2.3683 7.6028 -2.9171 H 0 0 0 0 0 0 1.1416 6.8599 -3.7121 H 0 0 0 0 0 0 -3.8481 3.2916 0.6838 H 0 0 0 0 0 0 -4.1153 5.0032 0.4269 H 0 0 0 0 0 0 -6.0324 3.5388 -0.6650 H 0 0 0 0 0 0 -6.3636 4.1292 -3.1296 H 0 0 0 0 0 0 -5.2447 2.9534 -3.3336 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC01052452 > -15.8587 > 0.000136519 > 1 > ZINC01052452-498 $$$$ ZINC01059717 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.5285 3.2181 -0.9127 C 0 0 0 0 0 0 -1.4327 2.4401 -1.0226 C 0 0 0 0 0 0 -1.2718 1.3497 -0.0919 C 0 0 0 0 0 0 -2.1907 1.1267 0.8205 N 0 0 0 0 0 0 -3.3222 1.8891 0.9482 C 0 0 0 0 0 0 -4.1778 1.6068 1.7772 O 0 0 0 0 0 0 -3.4703 3.0024 0.0900 N 0 0 0 0 0 0 -4.7503 3.8168 0.1878 C 0 0 1 0 0 0 -5.5399 3.1086 -0.0727 H 0 0 0 0 0 0 -4.9425 4.4851 1.5774 C 0 0 1 0 0 0 -4.2229 4.1053 2.3029 H 0 0 0 0 0 0 -4.7195 5.9785 1.3007 C 0 0 1 0 0 0 -4.0555 6.4115 2.0507 H 0 0 0 0 0 0 -4.0539 5.9846 -0.0830 C 0 0 1 0 0 0 -2.9899 5.7830 0.0565 H 0 0 0 0 0 0 -4.6758 4.8758 -0.7197 O 0 0 0 0 0 0 -4.2337 7.2511 -0.9342 C 0 0 0 0 0 0 -3.2410 7.2835 -1.9423 O 0 0 0 0 0 0 -5.9570 6.7051 1.3226 O 0 0 0 0 0 0 -6.2572 4.3596 2.0780 O 0 0 0 0 0 0 -0.2094 0.5356 -0.1302 N 0 0 0 0 0 0 -0.0861 2.7827 -2.4366 Br 0 0 0 0 0 0 -2.6438 4.0132 -1.6343 H 0 0 0 0 0 0 -5.2322 7.2840 -1.3731 H 0 0 0 0 0 0 -4.1160 8.1437 -0.3191 H 0 0 0 0 0 0 -3.4746 7.9397 -2.5824 H 0 0 0 0 0 0 -5.7707 7.6265 1.4340 H 0 0 0 0 0 0 -6.6435 5.2015 1.8355 H 0 0 0 0 0 0 0.5100 0.6614 -0.8254 H 0 0 0 0 0 0 -0.1662 -0.2172 0.5398 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC01059717 > 8_R_16_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > 6.37299 > 6.55257e-05 > 1 > 8_R_16_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > 8_R_16_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > ZINC01059717-499 $$$$ ZINC01061693 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.1128 1.4461 -0.5575 C 0 0 0 0 0 0 -0.1245 0.0586 -0.5018 C 0 0 0 0 0 0 0.9068 -0.8074 -0.0942 C 0 0 0 0 0 0 2.1621 -0.2930 0.2802 C 0 0 0 0 0 0 2.3964 1.0957 0.2234 C 0 0 0 0 0 0 1.3697 1.9785 -0.2009 C 0 0 0 0 0 0 1.5108 3.3453 -0.2880 O 0 0 0 0 0 0 2.7755 3.9147 0.0537 C 0 0 0 0 0 0 2.7136 5.4336 -0.1221 C 0 0 0 0 0 0 3.6982 6.1343 0.0752 O 0 0 0 0 0 0 1.5544 5.9628 -0.4954 N 0 0 0 0 0 0 0.6116 -2.5745 -0.0261 S 0 0 0 0 0 0 1.5563 -3.1637 0.9337 O 0 0 0 0 0 0 -0.8350 -2.7959 0.1115 O 0 0 0 0 0 0 1.0652 -3.1375 -1.5974 N 0 0 0 0 0 0 0.1801 -2.8706 -2.7443 C 0 0 0 0 0 0 0.7114 -1.6992 -3.5913 C 0 0 0 0 0 0 2.0637 -1.9348 -3.9625 O 0 0 0 0 0 0 2.9205 -2.0404 -2.8324 C 0 0 0 0 0 0 2.4930 -3.2274 -1.9491 C 0 0 0 0 0 0 -0.6788 2.1098 -0.8738 H 0 0 0 0 0 0 -1.0895 -0.3472 -0.7689 H 0 0 0 0 0 0 2.9383 -0.9688 0.6091 H 0 0 0 0 0 0 3.3714 1.4560 0.5149 H 0 0 0 0 0 0 3.0316 3.6963 1.0915 H 0 0 0 0 0 0 3.5642 3.5223 -0.5900 H 0 0 0 0 0 0 0.7776 5.3364 -0.6449 H 0 0 0 0 0 0 1.4848 6.9592 -0.6175 H 0 0 0 0 0 0 0.1325 -3.7699 -3.3590 H 0 0 0 0 0 0 -0.8383 -2.6753 -2.4067 H 0 0 0 0 0 0 0.6334 -0.7532 -3.0556 H 0 0 0 0 0 0 0.1125 -1.5941 -4.4963 H 0 0 0 0 0 0 2.9131 -1.1051 -2.2731 H 0 0 0 0 0 0 3.9434 -2.1863 -3.1803 H 0 0 0 0 0 0 3.1077 -3.2837 -1.0501 H 0 0 0 0 0 0 2.6559 -4.1595 -2.4910 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC01061693 > -24.58 > 8.45767e-05 > 1 > ZINC01061693-500 $$$$ ZINC01067415 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.3220 -0.1951 -0.1377 C 0 0 0 0 0 0 -0.1082 1.2796 -0.0792 C 0 0 0 0 0 0 1.0391 2.1049 0.0857 O 0 0 0 0 0 0 1.7530 1.8208 1.2817 C 0 0 0 0 0 0 2.2371 0.3611 1.2564 C 0 0 0 0 0 0 1.0881 -0.5352 1.0687 N 0 0 0 0 0 0 0.6989 -1.5118 1.9212 C 0 0 0 0 0 0 -0.2994 -2.2011 1.7078 O 0 0 0 0 0 0 1.5367 -1.7847 3.1820 C 0 0 0 0 0 0 0.9778 -2.8474 4.0070 N 0 0 0 0 0 0 0.8629 -4.1789 3.8252 C 0 0 0 0 0 0 0.2378 -4.7066 4.8783 N 0 0 0 0 0 0 -0.0021 -3.6453 5.7225 N 0 0 0 0 0 0 0.4410 -2.5383 5.2146 N 0 0 0 0 0 0 1.3393 -4.9747 2.6790 C 0 0 0 0 0 0 1.0646 -6.3373 2.3575 C 0 0 0 0 0 0 1.6684 -6.6764 1.2496 N 0 0 0 0 0 0 2.3429 -5.5150 0.8431 O 0 0 0 0 0 0 2.1211 -4.4687 1.7528 N 0 0 0 0 0 0 0.2788 -7.2564 3.0643 N 0 0 0 0 0 0 -0.5605 -0.8219 -0.2761 H 0 0 0 0 0 0 0.9496 -0.3644 -1.0134 H 0 0 0 0 0 0 -0.6165 1.5607 -1.0019 H 0 0 0 0 0 0 -0.8137 1.4476 0.7365 H 0 0 0 0 0 0 1.1210 2.0091 2.1513 H 0 0 0 0 0 0 2.6035 2.4993 1.3530 H 0 0 0 0 0 0 2.8187 0.1613 2.1545 H 0 0 0 0 0 0 2.9251 0.2206 0.4214 H 0 0 0 0 0 0 2.5547 -2.0581 2.9064 H 0 0 0 0 0 0 1.5906 -0.8742 3.7797 H 0 0 0 0 0 0 -0.1891 -6.9886 3.9215 H 0 0 0 0 0 0 0.1412 -8.1957 2.7244 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC01067415 > 10.2494 > 6.72439e-05 > 1 > ZINC01067415-501 $$$$ ZINC01069478 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -3.9801 7.2483 2.8781 C 0 0 0 0 0 0 -3.6081 7.0150 1.4230 C 0 0 0 0 0 0 -4.3804 7.2940 0.5074 O 0 0 0 0 0 0 -2.3873 6.4889 1.2832 O 0 0 0 0 0 0 -1.9095 6.2115 -0.0198 C 0 0 0 0 0 0 -0.5804 5.5421 0.1478 C 0 0 0 0 0 0 0.6932 6.0495 0.1776 C 0 0 0 0 0 0 1.5812 4.9842 0.3526 N 0 0 0 0 0 0 0.9164 3.8800 0.4489 N 0 0 0 0 0 0 -0.4002 4.1756 0.3235 N 0 0 0 0 0 0 -1.3780 3.1491 0.4041 C 0 0 0 0 0 0 -1.1578 1.7846 0.0248 C 0 0 0 0 0 0 -2.2407 1.0796 0.2147 N 0 0 0 0 0 0 -3.1771 1.9942 0.7203 O 0 0 0 0 0 0 -2.6139 3.2763 0.8250 N 0 0 0 0 0 0 -0.0030 1.1882 -0.5046 N 0 0 0 0 0 0 1.0722 7.4587 0.0529 C 0 0 0 0 0 0 0.2783 8.3854 -0.1190 O 0 0 0 0 0 0 2.4005 7.6510 0.1429 O 0 0 0 0 0 0 2.9252 8.9627 0.0452 C 0 0 0 0 0 0 -3.2639 7.9226 3.3465 H 0 0 0 0 0 0 -4.9734 7.6913 2.9479 H 0 0 0 0 0 0 -3.9809 6.3039 3.4215 H 0 0 0 0 0 0 -1.8209 7.1327 -0.5961 H 0 0 0 0 0 0 -2.6053 5.5647 -0.5558 H 0 0 0 0 0 0 0.0165 0.1964 -0.6882 H 0 0 0 0 0 0 0.8626 1.6986 -0.6077 H 0 0 0 0 0 0 2.6775 9.4098 -0.9184 H 0 0 0 0 0 0 2.5291 9.5997 0.8372 H 0 0 0 0 0 0 4.0106 8.9361 0.1399 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC01069478 > 0.226652 > 0.000140799 > 1 > ZINC01069478-502 $$$$ ZINC01070096 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.6608 3.7218 0.3738 C 0 0 0 0 0 0 -1.3118 3.0800 0.0935 C 0 0 0 0 0 0 -1.1927 1.7602 -0.1471 C 0 0 0 0 0 0 0.1112 1.1144 -0.4222 C 0 0 0 0 0 0 0.2081 -0.0902 -0.6422 O 0 0 0 0 0 0 1.2036 1.9376 -0.4186 O 0 0 0 0 0 0 1.1259 3.2923 -0.1764 C 0 0 0 0 0 0 -0.1083 3.9260 0.0864 C 0 0 0 0 0 0 -0.1359 5.3161 0.3305 C 0 0 0 0 0 0 1.0544 6.0676 0.3094 C 0 0 0 0 0 0 2.2968 5.4398 0.0420 C 0 0 0 0 0 0 2.3132 4.0508 -0.1941 C 0 0 0 0 0 0 3.5140 6.0895 0.0026 O 0 0 0 0 0 0 3.5262 7.4828 0.0187 C 0 0 2 0 0 0 2.8636 7.8440 -0.7731 H 0 0 0 0 0 0 4.9794 7.9271 -0.2546 C 0 0 1 0 0 0 5.2671 7.5618 -1.2421 H 0 0 0 0 0 0 5.0485 9.4606 -0.2037 C 0 0 1 0 0 0 4.5292 9.8872 -1.0644 H 0 0 0 0 0 0 4.4454 9.9878 1.1048 C 0 0 2 0 0 0 5.0574 9.6849 1.9567 H 0 0 0 0 0 0 3.0167 9.4286 1.2714 C 0 0 1 0 0 0 2.3836 9.7783 0.4529 H 0 0 0 0 0 0 3.1271 8.0053 1.2500 O 0 0 0 0 0 0 2.3697 9.8057 2.6121 C 0 0 0 0 0 0 0.9825 9.5146 2.5676 O 0 0 0 0 0 0 4.4754 11.3928 0.9903 O 0 0 0 0 0 0 6.4141 9.8208 -0.2323 O 0 0 0 0 0 0 5.8767 7.3960 0.7079 O 0 0 0 0 0 0 -2.8846 4.4846 -0.3726 H 0 0 0 0 0 0 -3.4650 2.9855 0.3488 H 0 0 0 0 0 0 -2.6659 4.1866 1.3602 H 0 0 0 0 0 0 -2.0617 1.1195 -0.1467 H 0 0 0 0 0 0 -1.0645 5.8240 0.5431 H 0 0 0 0 0 0 0.9829 7.1250 0.5203 H 0 0 0 0 0 0 3.2525 3.5566 -0.3941 H 0 0 0 0 0 0 2.8481 9.2790 3.4389 H 0 0 0 0 0 0 2.4883 10.8747 2.7963 H 0 0 0 0 0 0 0.6033 9.7298 3.4065 H 0 0 0 0 0 0 5.3304 11.5876 0.6197 H 0 0 0 0 0 0 6.8427 9.1082 0.2377 H 0 0 0 0 0 0 5.4814 6.5851 1.0073 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 27 40 1 0 0 0 28 41 1 0 0 0 29 42 1 0 0 0 M END > ZINC01070096 > 14_R_13_24_16_15 > 16_R_29_14_18_17 > 18_R_28_16_20_19 > 20_S_27_18_22_21 > 22_S_24_20_25_23 > 39.9597 > 0.000142384 > 1 > 14_R_13_24_16_15 > 16_R_29_14_18_17 > 18_R_28_16_20_19 > 20_S_27_18_22_21 > 22_S_24_20_25_23 > 14_R_13_24_16_15 > 16_R_29_14_18_17 > 18_R_28_16_20_19 > 20_S_27_18_22_21 > 22_S_24_20_25_23 > ZINC01070096-503 $$$$ ZINC01070097 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.6430 4.0092 0.3364 C 0 0 0 0 0 0 -4.8124 3.5122 1.3598 C 0 0 0 0 0 0 -3.4214 3.7326 1.3335 C 0 0 0 0 0 0 -2.8700 4.4607 0.2503 C 0 0 0 0 0 0 -3.7006 4.9561 -0.7743 C 0 0 0 0 0 0 -5.0966 4.7378 -0.7442 C 0 0 0 0 0 0 -5.9656 5.2576 -1.8206 N 0 3 0 0 0 0 -7.1695 5.0302 -1.7530 O 0 0 0 0 0 0 -5.4439 5.8955 -2.7297 O 0 5 0 0 0 0 -2.6909 3.1995 2.3750 O 0 0 0 0 0 0 -1.3451 3.5500 2.5007 C 0 0 1 0 0 0 -1.2623 4.6391 2.4923 H 0 0 0 0 0 0 -0.8404 3.0020 3.8508 C 0 0 1 0 0 0 -1.5280 3.3417 4.6275 H 0 0 0 0 0 0 -0.7980 1.4617 3.8234 C 0 0 1 0 0 0 -1.8145 1.0673 3.8791 H 0 0 0 0 0 0 -0.1056 0.9103 2.5651 C 0 0 1 0 0 0 -0.3122 -0.1585 2.4886 H 0 0 0 0 0 0 -0.6108 1.6146 1.2872 C 0 0 1 0 0 0 -1.6478 1.3169 1.1213 H 0 0 0 0 0 0 -0.5373 3.0260 1.4862 O 0 0 0 0 0 0 0.2039 1.2607 0.0317 C 0 0 0 0 0 0 -0.5515 1.5407 -1.1340 O 0 0 0 0 0 0 1.2961 1.0443 2.7315 O 0 0 0 0 0 0 -0.0540 1.0718 4.9680 O 0 0 0 0 0 0 0.4467 3.5005 4.1753 O 0 0 0 0 0 0 -6.7069 3.8259 0.3815 H 0 0 0 0 0 0 -5.2485 2.9539 2.1755 H 0 0 0 0 0 0 -1.8081 4.6384 0.1685 H 0 0 0 0 0 0 -3.2571 5.5019 -1.5947 H 0 0 0 0 0 0 0.4481 0.1976 0.0298 H 0 0 0 0 0 0 1.1490 1.8057 0.0199 H 0 0 0 0 0 0 0.0094 1.4412 -1.8885 H 0 0 0 0 0 0 1.4554 0.7278 3.6156 H 0 0 0 0 0 0 0.3912 1.8765 5.2296 H 0 0 0 0 0 0 1.0100 3.2424 3.4498 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC01070097 > 11_S_10_21_13_12 > 13_R_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 42.7249 > 4.94468e-05 > 1 > 11_S_10_21_13_12 > 13_R_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 11_S_10_21_13_12 > 13_R_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > ZINC01070097-504 $$$$ ZINC01070450 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -4.1431 3.6928 3.2829 C 0 0 0 0 0 0 -3.5207 3.3604 2.0689 C 0 0 0 0 0 0 -2.2414 3.8638 1.7721 C 0 0 0 0 0 0 -1.5566 4.7074 2.6877 C 0 0 0 0 0 0 -2.1832 5.0271 3.9249 C 0 0 0 0 0 0 -3.4751 4.5212 4.2021 C 0 0 0 0 0 0 -1.5226 5.8791 4.9381 N 0 3 0 0 0 0 -2.2426 6.5572 5.6657 O 0 0 0 0 0 0 -0.2986 5.8563 5.0337 O 0 5 0 0 0 0 -0.3123 5.2516 2.4272 O 0 0 0 0 0 0 0.3760 4.8745 1.2771 C 0 0 1 0 0 0 -0.2171 5.1649 0.4054 H 0 0 0 0 0 0 1.7147 5.6393 1.2898 C 0 0 2 0 0 0 1.4956 6.7079 1.2788 H 0 0 0 0 0 0 2.5593 5.2433 0.0588 C 0 0 1 0 0 0 3.5753 5.6217 0.1882 H 0 0 0 0 0 0 2.6199 3.7127 -0.1222 C 0 0 1 0 0 0 3.2919 3.2775 0.6196 H 0 0 0 0 0 0 1.2157 3.0774 0.0125 C 0 0 2 0 0 0 0.5858 3.3965 -0.8210 H 0 0 0 0 0 0 0.6534 3.5094 1.2477 O 0 0 0 0 0 0 1.2541 1.5423 0.0560 C 0 0 0 0 0 0 -0.0480 1.0231 -0.1601 O 0 0 0 0 0 0 3.1323 3.5150 -1.4238 O 0 0 0 0 0 0 2.0524 5.8408 -1.1328 O 0 0 0 0 0 0 2.4296 5.3638 2.4747 O 0 0 0 0 0 0 -5.1268 3.3081 3.5122 H 0 0 0 0 0 0 -4.0219 2.7156 1.3608 H 0 0 0 0 0 0 -1.8032 3.5724 0.8289 H 0 0 0 0 0 0 -3.9547 4.7665 5.1389 H 0 0 0 0 0 0 1.6566 1.1902 1.0067 H 0 0 0 0 0 0 1.9064 1.1624 -0.7319 H 0 0 0 0 0 0 -0.0133 0.0822 -0.0764 H 0 0 0 0 0 0 2.7694 4.2481 -1.9151 H 0 0 0 0 0 0 2.2637 6.7643 -1.1085 H 0 0 0 0 0 0 1.7770 5.2409 3.1557 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC01070450 > 11_S_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > 60.3092 > 8.28349e-05 > 1 > 11_S_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > 11_S_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > ZINC01070450-505 $$$$ ZINC01074246 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -3.2024 -2.0537 -0.2332 C 0 0 0 0 0 0 -1.7616 -1.6778 -0.5449 C 0 0 0 0 0 0 -1.1037 -2.3545 -1.3290 O 0 0 0 0 0 0 -1.2811 -0.5907 0.0626 N 0 0 0 0 0 0 0.0776 -0.0774 -0.0715 C 0 0 1 0 0 0 0.5699 -0.4829 -0.9582 H 0 0 0 0 0 0 0.0148 1.4632 -0.1845 C 0 0 2 0 0 0 -0.3715 1.7218 -1.1723 H 0 0 0 0 0 0 1.4017 2.1189 -0.0021 C 0 0 1 0 0 0 1.2915 3.1997 0.0979 H 0 0 0 0 0 0 2.1331 1.5477 1.2290 C 0 0 1 0 0 0 1.5584 1.7992 2.1234 H 0 0 0 0 0 0 2.1788 0.1367 1.0478 O 0 0 0 0 0 0 0.9287 -0.4762 1.1579 C 0 0 2 0 0 0 0.4311 -0.1730 2.0831 H 0 0 0 0 0 0 1.0596 -1.8623 1.1505 O 0 0 0 0 0 0 1.5550 -2.4842 2.2767 C 0 0 0 0 0 0 2.2039 -1.8175 3.3468 C 0 0 0 0 0 0 2.6781 -2.5428 4.4579 C 0 0 0 0 0 0 2.5145 -3.9426 4.5182 C 0 0 0 0 0 0 1.8747 -4.6106 3.4525 C 0 0 0 0 0 0 1.4036 -3.8833 2.3421 C 0 0 0 0 0 0 3.0174 -4.6965 5.6901 C 0 0 0 0 0 0 2.9086 -5.9143 5.8279 O 0 0 0 0 0 0 3.5679 2.0718 1.4149 C 0 0 0 0 0 0 3.9770 1.8737 2.7565 O 0 0 0 0 0 0 2.1966 1.8857 -1.1455 O 0 0 0 0 0 0 -0.9156 1.9893 0.7556 O 0 0 0 0 0 0 -3.8785 -1.2444 -0.5081 H 0 0 0 0 0 0 -3.4906 -2.9441 -0.7928 H 0 0 0 0 0 0 -3.3189 -2.2675 0.8291 H 0 0 0 0 0 0 -1.8801 -0.0398 0.6602 H 0 0 0 0 0 0 2.3653 -0.7496 3.3326 H 0 0 0 0 0 0 3.1733 -2.0130 5.2592 H 0 0 0 0 0 0 1.7453 -5.6838 3.4813 H 0 0 0 0 0 0 0.9171 -4.4016 1.5280 H 0 0 0 0 0 0 3.5044 -4.0791 6.4452 H 0 0 0 0 0 0 4.2555 1.5772 0.7273 H 0 0 0 0 0 0 3.6110 3.1404 1.2003 H 0 0 0 0 0 0 4.9072 2.0344 2.8163 H 0 0 0 0 0 0 2.4734 0.9773 -1.1121 H 0 0 0 0 0 0 -1.0839 2.8941 0.5315 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC01074246 > 5_S_4_14_7_6 > 7_R_28_9_5_8 > 9_S_27_11_7_10 > 11_S_13_9_25_12 > 14_R_16_13_5_15 > 14.8906 > 7.45047e-05 > 1 > 5_S_4_14_7_6 > 7_R_28_9_5_8 > 9_S_27_11_7_10 > 11_S_13_9_25_12 > 14_R_16_13_5_15 > 5_S_4_14_7_6 > 7_R_28_9_5_8 > 9_S_27_11_7_10 > 11_S_13_9_25_12 > 14_R_16_13_5_15 > ZINC01074246-506 $$$$ ZINC01075999 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 2.6969 -0.0156 -0.5349 C 0 0 0 0 0 0 2.4985 1.3132 -0.0786 O 0 0 0 0 0 0 1.2077 1.7960 -0.0195 C 0 0 0 0 0 0 0.0673 0.9568 -0.0315 C 0 0 0 0 0 0 -1.2260 1.5041 0.0679 C 0 0 0 0 0 0 -1.4102 2.8992 0.1870 C 0 0 0 0 0 0 -0.2729 3.7354 0.2012 C 0 0 0 0 0 0 1.0262 3.1970 0.0904 C 0 0 0 0 0 0 2.0920 4.0268 0.1036 N 0 0 0 0 0 0 2.4074 4.7226 1.3516 C 0 0 0 0 0 0 3.0427 3.8442 2.4304 C 0 0 0 0 0 0 2.6718 3.9176 3.5947 O 0 0 0 0 0 0 4.0041 3.0089 2.0631 N 0 0 0 0 0 0 3.2616 4.1046 -1.1742 S 0 0 0 0 0 0 4.5551 3.7537 -0.5725 O 0 0 0 0 0 0 2.7088 3.3465 -2.3032 O 0 0 0 0 0 0 3.2734 5.8646 -1.6335 C 0 0 0 0 0 0 -2.7649 3.4755 0.2931 N 0 3 0 0 0 0 -2.8692 4.6946 0.3853 O 0 0 0 0 0 0 -3.7225 2.7090 0.2817 O 0 5 0 0 0 0 2.3475 -0.7440 0.1975 H 0 0 0 0 0 0 2.1973 -0.1905 -1.4890 H 0 0 0 0 0 0 3.7628 -0.1859 -0.6859 H 0 0 0 0 0 0 0.1601 -0.1156 -0.1047 H 0 0 0 0 0 0 -2.0824 0.8448 0.0580 H 0 0 0 0 0 0 -0.4017 4.8043 0.2851 H 0 0 0 0 0 0 3.0953 5.5445 1.1634 H 0 0 0 0 0 0 1.5082 5.1810 1.7642 H 0 0 0 0 0 0 4.2735 2.9764 1.0813 H 0 0 0 0 0 0 4.4230 2.4032 2.7469 H 0 0 0 0 0 0 3.6683 6.4654 -0.8197 H 0 0 0 0 0 0 3.9150 5.9749 -2.5057 H 0 0 0 0 0 0 2.2607 6.1684 -1.8886 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC01075999 > -95.0756 > 7.29753e-05 > 1 > ZINC01075999-507 $$$$ ZINC01078595 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.8021 3.7058 -3.2451 C 0 0 0 0 0 0 0.9441 4.8826 -3.5611 C 0 0 0 0 0 0 0.9782 5.4182 -4.6664 O 0 0 0 0 0 0 0.1355 5.3257 -2.5786 N 0 0 0 0 0 0 -0.4317 6.1312 -2.7771 H 0 0 0 0 0 0 0.0319 4.8029 -1.3425 C 0 0 0 0 0 0 -0.7101 5.2903 -0.4961 O 0 0 0 0 0 0 0.8310 3.6496 -1.1165 N 0 0 0 0 0 0 1.7384 3.1418 -2.0823 N 0 0 0 0 0 0 0.9085 3.0519 0.2647 C 0 0 1 0 0 0 0.0986 3.4822 0.8577 H 0 0 0 0 0 0 0.8443 1.5137 0.2232 C 0 0 1 0 0 0 0.6250 1.1472 -0.7807 H 0 0 0 0 0 0 2.2427 1.1110 0.6802 C 0 0 1 0 0 0 2.8918 0.9854 -0.1882 H 0 0 0 0 0 0 2.6972 2.3196 1.5089 C 0 0 2 0 0 0 2.2431 2.2825 2.5014 H 0 0 0 0 0 0 2.1488 3.4141 0.7891 O 0 0 0 0 0 0 4.2243 2.4685 1.5981 C 0 0 0 0 0 0 4.5718 3.3395 2.6585 O 0 0 0 0 0 0 2.1868 -0.0824 1.4468 O 0 0 0 0 0 0 -0.1270 0.9873 1.1143 O 0 0 0 0 0 0 2.4859 3.3292 -4.0060 H 0 0 0 0 0 0 4.6789 1.4974 1.7995 H 0 0 0 0 0 0 4.6342 2.8293 0.6539 H 0 0 0 0 0 0 5.5037 3.4944 2.6367 H 0 0 0 0 0 0 1.6337 0.1163 2.1922 H 0 0 0 0 0 0 -0.0757 0.0442 1.0358 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 25 1 0 0 0 20 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 M END > ZINC01078595 > 10_R_18_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 27.7306 > 0.000136028 > 1 > 10_R_18_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 10_R_18_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > ZINC01078595-508 $$$$ ZINC01078605 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.0917 3.4445 0.4536 C 0 0 0 0 0 0 2.2588 4.1231 0.4006 C 0 0 0 0 0 0 3.4644 3.4895 0.1395 N 0 0 0 0 0 0 3.4928 2.1026 -0.0918 C 0 0 0 0 0 0 4.5498 1.5213 -0.3278 O 0 0 0 0 0 0 2.3078 1.4314 -0.0313 N 0 0 0 0 0 0 1.1513 2.0187 0.2208 C 0 0 0 0 0 0 0.0160 1.2872 0.2619 N 0 0 0 0 0 0 0.0962 -0.1073 0.0577 N 0 0 0 0 0 0 4.7748 4.2307 0.0512 C 0 0 2 0 0 0 5.1793 4.0197 -0.9423 H 0 0 0 0 0 0 5.7106 3.8397 1.2125 C 0 0 2 0 0 0 5.1173 3.4387 2.0366 H 0 0 0 0 0 0 6.3686 5.1701 1.5872 C 0 0 1 0 0 0 7.4521 5.1408 1.4564 H 0 0 0 0 0 0 5.7644 6.1898 0.5997 C 0 0 1 0 0 0 6.4190 6.2468 -0.2728 H 0 0 0 0 0 0 4.5407 5.5914 0.1998 O 0 0 0 0 0 0 5.5162 7.5993 1.1620 C 0 0 0 0 0 0 5.3405 8.5202 0.1003 O 0 0 0 0 0 0 6.1070 5.4758 2.9481 O 0 0 0 0 0 0 6.6964 2.9116 0.8159 O 0 0 0 0 0 0 0.1757 3.9771 0.6626 H 0 0 0 0 0 0 2.2233 5.1891 0.5722 H 0 0 0 0 0 0 -0.8892 1.6657 0.5036 H 0 0 0 0 0 0 -0.0391 -0.3062 -0.9323 H 0 0 0 0 0 0 1.0523 -0.3917 0.2804 H 0 0 0 0 0 0 4.6515 7.6041 1.8269 H 0 0 0 0 0 0 6.3765 7.9228 1.7497 H 0 0 0 0 0 0 5.1226 9.3643 0.4656 H 0 0 0 0 0 0 6.4978 4.7898 3.4717 H 0 0 0 0 0 0 6.2174 2.1778 0.4288 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC01078605 > 10_S_18_3_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > 8.3979 > 7.7237e-05 > 1 > 10_S_18_3_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > 10_S_18_3_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > ZINC01078605-509 $$$$ ZINC01078622 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.1534 4.8524 -0.1412 C 0 0 0 0 0 0 4.0008 5.4961 -0.8806 N 0 0 0 0 0 0 4.1099 5.0746 -2.2032 C 0 0 0 0 0 0 3.4572 4.1230 -2.7897 N 0 0 0 0 0 0 2.5268 3.4009 -2.0367 C 0 0 0 0 0 0 1.8345 2.5100 -2.5274 O 0 0 0 0 0 0 2.4016 3.7252 -0.6600 N 0 0 0 0 0 0 1.3850 2.9614 0.1734 C 0 0 1 0 0 0 0.4336 3.1227 -0.3378 H 0 0 0 0 0 0 1.7797 1.4724 0.3224 C 0 0 1 0 0 0 2.7084 1.2622 -0.2104 H 0 0 0 0 0 0 1.9550 1.2955 1.8336 C 0 0 1 0 0 0 2.8069 0.6508 2.0560 H 0 0 0 0 0 0 2.2047 2.7303 2.3171 C 0 0 1 0 0 0 3.2439 2.9841 2.0985 H 0 0 0 0 0 0 1.3414 3.4809 1.4713 O 0 0 0 0 0 0 1.8928 3.0217 3.7941 C 0 0 0 0 0 0 2.5911 4.1795 4.2102 O 0 0 0 0 0 0 0.7802 0.7128 2.4129 O 0 0 0 0 0 0 0.7580 0.5907 -0.0787 O 0 0 0 0 0 0 5.0152 5.7594 -2.9639 N 0 0 0 0 0 0 2.9614 5.1175 0.8993 H 0 0 0 0 0 0 0.8189 3.1447 3.9431 H 0 0 0 0 0 0 2.2187 2.1930 4.4233 H 0 0 0 0 0 0 2.1928 4.5128 5.0005 H 0 0 0 0 0 0 0.9571 0.5007 3.3173 H 0 0 0 0 0 0 0.2985 0.4317 0.7465 H 0 0 0 0 0 0 5.1736 5.5579 -3.9368 H 0 0 0 0 0 0 5.5546 6.5228 -2.5921 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 24 1 0 0 0 18 25 1 0 0 0 19 26 1 0 0 0 20 27 1 0 0 0 21 28 1 0 0 0 21 29 1 0 0 0 M END > ZINC01078622 > 8_R_16_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > -35.5427 > 0.000108634 > 1 > 8_R_16_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > 8_R_16_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > ZINC01078622-510 $$$$ ZINC01080968 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.7160 1.1902 -0.0348 C 0 0 0 0 0 0 -3.8142 1.9644 -0.0098 C 0 0 0 0 0 0 -3.7215 3.4426 0.0447 C 0 0 0 0 0 0 -4.7207 4.1558 0.0679 O 0 0 0 0 0 0 -2.4524 3.9677 0.0681 O 0 0 0 0 0 0 -1.3117 3.1909 0.0424 C 0 0 0 0 0 0 -1.3838 1.7832 -0.0090 C 0 0 0 0 0 0 -0.2103 1.0027 -0.0338 C 0 0 0 0 0 0 1.0619 1.6285 -0.0056 C 0 0 0 0 0 0 1.1222 3.0361 0.0361 C 0 0 0 0 0 0 -0.0499 3.8147 0.0641 C 0 0 0 0 0 0 2.3435 3.6383 0.0435 O 0 0 0 0 0 0 2.2736 0.9639 -0.0113 O 0 0 0 0 0 0 2.2707 -0.4306 -0.0553 C 0 0 2 0 0 0 1.6314 -0.8334 0.7345 H 0 0 0 0 0 0 3.7345 -0.8762 0.1634 C 0 0 2 0 0 0 4.3690 -0.3701 -0.5671 H 0 0 0 0 0 0 3.8278 -2.4000 -0.0162 C 0 0 2 0 0 0 4.8773 -2.6989 -0.0230 H 0 0 0 0 0 0 3.1662 -2.8593 -1.3246 C 0 0 1 0 0 0 3.0719 -3.9468 -1.3308 H 0 0 0 0 0 0 1.7565 -2.2530 -1.4442 C 0 0 1 0 0 0 1.0862 -2.6651 -0.6846 H 0 0 0 0 0 0 1.8358 -0.8652 -1.3147 O 0 0 0 0 0 0 1.2310 -2.5895 -2.7086 O 0 0 0 0 0 0 3.9193 -2.4940 -2.4563 O 0 0 0 0 0 0 3.2345 -3.0010 1.1198 O 0 0 0 0 0 0 4.1609 -0.5942 1.4914 O 0 0 0 0 0 0 -2.8027 0.1146 -0.0737 H 0 0 0 0 0 0 -4.8013 1.5271 -0.0284 H 0 0 0 0 0 0 -0.3096 -0.0699 -0.0805 H 0 0 0 0 0 0 0.0191 4.8921 0.0979 H 0 0 0 0 0 0 3.0192 2.9904 -0.0959 H 0 0 0 0 0 0 0.3773 -2.1898 -2.7830 H 0 0 0 0 0 0 3.2744 -2.4428 -3.1535 H 0 0 0 0 0 0 3.5963 -2.4990 1.8458 H 0 0 0 0 0 0 4.0977 0.3435 1.6123 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 28 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 27 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 34 1 0 0 0 26 35 1 0 0 0 27 36 1 0 0 0 28 37 1 0 0 0 M END > ZINC01080968 > 14_S_24_13_16_15 > 16_S_28_14_18_17 > 18_S_27_16_20_19 > 20_S_26_22_18_21 > 22_R_24_25_20_23 > 27.4908 > 7.67105e-05 > 1 > 14_S_24_13_16_15 > 16_S_28_14_18_17 > 18_S_27_16_20_19 > 20_S_26_22_18_21 > 22_R_24_25_20_23 > 14_S_24_13_16_15 > 16_S_28_14_18_17 > 18_S_27_16_20_19 > 20_S_26_22_18_21 > 22_R_24_25_20_23 > ZINC01080968-511 $$$$ ZINC01081583 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.1484 3.8853 -0.3607 C 0 0 0 0 0 0 -1.3777 3.2664 -0.0682 C 0 0 0 0 0 0 -1.4415 1.8701 0.1453 C 0 0 0 0 0 0 -0.2584 1.1086 0.0579 C 0 0 0 0 0 0 0.9836 1.7186 -0.2351 C 0 0 0 0 0 0 1.0273 3.1161 -0.4430 C 0 0 0 0 0 0 2.2129 0.9064 -0.3222 N 0 3 0 0 0 0 2.1214 -0.3033 -0.1382 O 0 0 0 0 0 0 3.2682 1.4783 -0.5754 O 0 5 0 0 0 0 -2.5951 1.2300 0.4296 N 0 0 0 0 0 0 -3.8953 1.8743 0.4438 C 0 0 2 0 0 0 -3.8548 2.7766 1.0594 H 0 0 0 0 0 0 -4.9520 0.9127 0.9728 C 0 0 2 0 0 0 -4.8124 -0.0755 0.5299 H 0 0 0 0 0 0 -6.2207 1.5563 0.4388 C 0 0 2 0 0 0 -7.0308 0.8355 0.3165 H 0 0 0 0 0 0 -5.7636 2.1891 -0.8904 C 0 0 1 0 0 0 -6.1654 3.1980 -0.9966 H 0 0 0 0 0 0 -4.3332 2.2309 -0.8218 O 0 0 0 0 0 0 -6.1078 1.3426 -2.1350 C 0 0 2 0 0 0 -5.6696 0.3476 -2.0432 H 0 0 0 0 0 0 -5.6383 1.9876 -3.4483 C 0 0 0 0 0 0 -6.1945 1.2600 -4.5375 O 0 0 0 0 0 0 -7.4971 1.1955 -2.3083 O 0 0 0 0 0 0 -6.6082 2.5316 1.3906 O 0 0 0 0 0 0 -4.9534 0.8670 2.3900 O 0 0 0 0 0 0 -0.1093 4.9527 -0.5245 H 0 0 0 0 0 0 -2.2637 3.8828 -0.0230 H 0 0 0 0 0 0 -0.2923 0.0411 0.2199 H 0 0 0 0 0 0 1.9663 3.6020 -0.6686 H 0 0 0 0 0 0 -2.6034 0.2278 0.3060 H 0 0 0 0 0 0 -5.9626 3.0284 -3.5053 H 0 0 0 0 0 0 -4.5484 1.9851 -3.5070 H 0 0 0 0 0 0 -5.8821 1.6424 -5.3458 H 0 0 0 0 0 0 -7.5752 1.0178 -3.2436 H 0 0 0 0 0 0 -6.2916 2.1613 2.2118 H 0 0 0 0 0 0 -4.0515 0.7611 2.6612 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC01081583 > 11_S_19_10_13_12 > 13_S_26_11_15_14 > 15_S_25_13_17_16 > 17_S_19_15_20_18 > 20_S_24_17_22_21 > 21.8631 > 7.66814e-05 > 1 > 11_S_19_10_13_12 > 13_S_26_11_15_14 > 15_S_25_13_17_16 > 17_S_19_15_20_18 > 20_S_24_17_22_21 > 11_S_19_10_13_12 > 13_S_26_11_15_14 > 15_S_25_13_17_16 > 17_S_19_15_20_18 > 20_S_24_17_22_21 > ZINC01081583-512 $$$$ ZINC01085040 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 5.7717 0.2098 -0.9076 C 0 0 0 0 0 0 4.4248 0.4498 -1.2361 C 0 0 0 0 0 0 4.0393 1.6812 -1.8134 C 0 0 0 0 0 0 5.0207 2.6640 -2.0531 C 0 0 0 0 0 0 6.3781 2.4350 -1.7286 C 0 0 0 0 0 0 6.7447 1.1966 -1.1536 C 0 0 0 0 0 0 7.3940 3.4739 -1.9875 N 0 3 0 0 0 0 7.0262 4.5319 -2.4885 O 0 0 0 0 0 0 8.5595 3.2310 -1.6914 O 0 5 0 0 0 0 2.7617 1.9570 -2.1467 N 0 0 0 0 0 0 1.6298 1.1025 -1.8282 C 0 0 2 0 0 0 1.8143 0.1060 -2.2357 H 0 0 0 0 0 0 0.3342 1.7007 -2.4150 C 0 0 1 0 0 0 -0.1802 0.9063 -2.9606 H 0 0 0 0 0 0 -0.4403 2.1059 -1.1741 C 0 0 2 0 0 0 -0.1407 3.1011 -0.8400 H 0 0 0 0 0 0 0.0263 1.0557 -0.1670 C 0 0 1 0 0 0 -0.4337 0.0900 -0.3877 H 0 0 0 0 0 0 1.4205 1.0085 -0.4560 O 0 0 0 0 0 0 -0.1909 1.4576 1.2994 C 0 0 0 0 0 0 -0.0221 0.3359 2.1479 O 0 0 0 0 0 0 -1.8226 2.0697 -1.4608 O 0 0 0 0 0 0 0.5495 2.8285 -3.2482 O 0 0 0 0 0 0 6.0562 -0.7321 -0.4611 H 0 0 0 0 0 0 3.6976 -0.3201 -1.0224 H 0 0 0 0 0 0 4.7378 3.6088 -2.4940 H 0 0 0 0 0 0 7.7764 1.0022 -0.8960 H 0 0 0 0 0 0 2.5057 2.9297 -2.2701 H 0 0 0 0 0 0 0.4885 2.2611 1.5862 H 0 0 0 0 0 0 -1.2083 1.8297 1.4296 H 0 0 0 0 0 0 -0.1075 0.6174 3.0456 H 0 0 0 0 0 0 -1.9523 2.6387 -2.2076 H 0 0 0 0 0 0 1.1739 2.5573 -3.9068 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC01085040 > 11_S_19_10_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 23.4339 > 0.000117974 > 1 > 11_S_19_10_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 11_S_19_10_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC01085040-513 $$$$ ZINC01086099 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.8114 3.4719 -0.3734 C 0 0 0 0 0 0 0.9192 1.9655 -0.2495 C 0 0 0 0 0 0 -0.2274 1.1622 -0.2788 C 0 0 0 0 0 0 -0.1175 -0.2352 -0.1601 C 0 0 0 0 0 0 1.1296 -0.9068 -0.0061 C 0 0 0 0 0 0 2.2803 -0.0521 0.0241 C 0 0 0 0 0 0 2.1681 1.3476 -0.0954 C 0 0 0 0 0 0 3.5187 -0.5948 0.1722 N 0 0 0 0 0 0 3.7062 -1.9160 0.2934 N 0 0 0 0 0 0 2.6274 -2.7342 0.2650 C 0 0 0 0 0 0 1.3854 -2.2799 0.1217 N 0 0 0 0 0 0 0.5205 -3.3044 0.1260 C 0 0 0 0 0 0 1.2397 -4.4266 0.2757 N 0 0 0 0 0 0 2.5974 -4.0652 0.3669 N 0 0 0 0 0 0 -1.2390 -3.2896 -0.0445 S 0 0 0 0 0 0 -1.5952 -5.0092 0.4565 C 0 0 0 0 0 0 -3.0826 -5.3551 0.4982 C 0 0 0 0 0 0 -3.4909 -6.2344 1.2545 O 0 0 0 0 0 0 -3.9001 -4.6794 -0.3209 N 0 0 0 0 0 0 -5.2658 -4.9565 -0.3546 N 0 0 0 0 0 0 0.7028 3.9250 0.6125 H 0 0 0 0 0 0 1.7009 3.8897 -0.8463 H 0 0 0 0 0 0 -0.0520 3.7537 -0.9771 H 0 0 0 0 0 0 -1.2040 1.6127 -0.3917 H 0 0 0 0 0 0 -1.0501 -0.7662 -0.1916 H 0 0 0 0 0 0 3.0651 1.9497 -0.0657 H 0 0 0 0 0 0 -1.1056 -5.6996 -0.2310 H 0 0 0 0 0 0 -1.1713 -5.1882 1.4455 H 0 0 0 0 0 0 -3.5271 -3.9564 -0.9213 H 0 0 0 0 0 0 -5.3886 -5.9304 -0.0740 H 0 0 0 0 0 0 -5.7351 -4.3890 0.3490 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC01086099 > 36.5674 > 9.89079e-05 > 1 > ZINC01086099-514 $$$$ ZINC01091444 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 4.4136 2.7237 -3.5704 C 0 0 0 0 0 0 4.1385 3.1342 -4.8038 N 0 0 0 0 0 0 2.8603 3.5866 -4.5949 C 0 0 0 0 0 0 2.3811 3.4893 -3.3553 N 0 0 0 0 0 0 3.4238 2.9225 -2.6941 N 0 0 0 0 0 0 3.3360 2.5758 -1.2440 C 0 0 1 0 0 0 4.2993 2.1288 -0.9947 H 0 0 0 0 0 0 2.9879 3.8278 -0.4158 C 0 0 1 0 0 0 3.1441 4.7402 -0.9956 H 0 0 0 0 0 0 1.5219 3.5985 -0.0682 C 0 0 2 0 0 0 1.2437 4.0147 0.9009 H 0 0 0 0 0 0 1.4049 2.0689 -0.0749 C 0 0 2 0 0 0 1.8076 1.6974 0.8697 H 0 0 0 0 0 0 2.2824 1.6695 -1.1203 O 0 0 0 0 0 0 -0.0129 1.5151 -0.3005 C 0 0 0 0 0 0 -0.1011 0.1814 0.1683 O 0 0 0 0 0 0 0.6963 4.1930 -1.0509 O 0 0 0 0 0 0 3.7760 3.9176 0.7559 O 0 0 0 0 0 0 2.0569 4.1656 -5.7322 C 0 0 0 0 0 0 0.9181 4.6061 -5.6090 O 0 0 0 0 0 0 2.6974 4.1573 -6.8933 N 0 0 0 0 0 0 5.3544 2.2661 -3.2984 H 0 0 0 0 0 0 -0.2842 1.5712 -1.3557 H 0 0 0 0 0 0 -0.7391 2.1148 0.2498 H 0 0 0 0 0 0 -0.9276 -0.1815 -0.1116 H 0 0 0 0 0 0 1.0181 3.9079 -1.9060 H 0 0 0 0 0 0 3.5059 4.6889 1.2334 H 0 0 0 0 0 0 3.6295 3.7654 -6.8567 H 0 0 0 0 0 0 2.2614 4.5148 -7.7234 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 28 1 0 0 0 21 29 1 0 0 0 M END > ZINC01091444 > 6_R_14_5_8_7 > 8_R_18_6_10_9 > 10_S_17_8_12_11 > 12_R_14_10_15_13 > 30.9697 > 5.04401e-05 > 1 > 6_R_14_5_8_7 > 8_R_18_6_10_9 > 10_S_17_8_12_11 > 12_R_14_10_15_13 > 6_R_14_5_8_7 > 8_R_18_6_10_9 > 10_S_17_8_12_11 > 12_R_14_10_15_13 > ZINC01091444-515 $$$$ ZINC01092285 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -5.3865 6.4661 -0.5709 C 0 0 0 0 0 0 -4.2360 5.5056 -0.3518 C 0 0 0 0 0 0 -4.4941 4.1512 -0.0518 C 0 0 0 0 0 0 -3.4271 3.2546 0.1546 C 0 0 0 0 0 0 -2.0969 3.7225 0.0621 C 0 0 0 0 0 0 -1.8312 5.0761 -0.2372 C 0 0 0 0 0 0 -2.9049 5.9651 -0.4425 C 0 0 0 0 0 0 -0.9640 2.7938 0.2745 C 0 0 0 0 0 0 -1.1532 1.5264 0.3626 N 0 0 0 0 0 0 -0.0291 0.8009 0.6200 N 0 0 2 0 0 0 1.2366 1.5337 0.4975 C 0 0 2 0 0 0 1.8178 1.3811 1.4075 H 0 0 0 0 0 0 0.7358 3.2599 0.4200 S 0 0 0 0 0 0 2.0368 1.0813 -0.7430 C 0 0 1 0 0 0 1.4300 1.2624 -1.6330 H 0 0 0 0 0 0 3.4190 1.7913 -0.8830 C 0 0 2 0 0 0 3.5282 2.5656 -0.1216 H 0 0 0 0 0 0 3.6322 2.4351 -2.2738 C 0 0 2 0 0 0 3.5190 1.6880 -3.0616 H 0 0 0 0 0 0 4.9864 3.1504 -2.4297 C 0 0 0 0 0 0 4.9622 3.9201 -3.6270 O 0 0 0 0 0 0 2.6963 3.4596 -2.4983 O 0 0 0 0 0 0 4.4428 0.8296 -0.6728 O 0 0 0 0 0 0 2.2339 -0.3289 -0.6178 O 0 0 0 0 0 0 -5.6785 6.9245 0.3742 H 0 0 0 0 0 0 -5.1059 7.2583 -1.2656 H 0 0 0 0 0 0 -6.2525 5.9486 -0.9844 H 0 0 0 0 0 0 -5.5105 3.7923 0.0218 H 0 0 0 0 0 0 -3.6370 2.2197 0.3840 H 0 0 0 0 0 0 -0.8185 5.4429 -0.3163 H 0 0 0 0 0 0 -2.7002 7.0010 -0.6712 H 0 0 0 0 0 0 -0.0101 -0.1340 0.2187 H 0 0 0 0 0 0 5.1768 3.8091 -1.5803 H 0 0 0 0 0 0 5.8014 2.4253 -2.4636 H 0 0 0 0 0 0 5.8140 4.3167 -3.7478 H 0 0 0 0 0 0 3.1272 3.9948 -3.1628 H 0 0 0 0 0 0 4.1664 0.0640 -1.1655 H 0 0 0 0 0 0 2.7756 -0.4543 0.1517 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC01092285 > 11_R_13_10_14_12 > 14_R_24_11_16_15 > 16_S_23_14_18_17 > 18_S_22_16_20_19 > 34.4578 > 6.75256e-05 > 1 > 10_S_9_11_32 > 11_R_13_10_14_12 > 14_R_24_11_16_15 > 16_S_23_14_18_17 > 18_S_22_16_20_19 > 10_S_9_11_32 > 11_R_13_10_14_12 > 14_R_24_11_16_15 > 16_S_23_14_18_17 > 18_S_22_16_20_19 > ZINC01092285-516 $$$$ ZINC01095799 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 3.1242 4.4412 -0.7559 C 0 0 0 0 0 0 2.4307 3.8460 0.4917 C 0 0 2 0 0 0 3.0877 3.0996 0.9354 H 0 0 0 0 0 0 1.0949 3.1462 0.1000 C 0 0 1 0 0 0 0.6801 3.5895 -0.8073 H 0 0 0 0 0 0 1.2193 1.6114 -0.0640 C 0 0 2 0 0 0 1.6634 1.1820 0.8368 H 0 0 0 0 0 0 1.9824 1.0822 -1.3010 C 0 0 1 0 0 0 1.5851 1.5113 -2.2234 H 0 0 0 0 0 0 3.5229 1.2708 -1.2315 C 0 0 2 0 0 0 3.8453 1.2892 -0.1898 H 0 0 0 0 0 0 4.0115 2.5415 -1.9593 C 0 0 0 0 0 0 3.0758 3.6056 -1.9055 O 0 0 0 0 0 0 4.1479 0.1428 -1.8442 O 0 0 0 0 0 0 1.7502 -0.3181 -1.3432 O 0 0 0 0 0 0 -0.0851 1.0672 -0.1769 O 0 0 0 0 0 0 0.1048 3.2591 1.1031 O 0 0 0 0 0 0 2.2643 4.9442 1.5687 C 0 0 0 0 0 0 3.5250 5.4644 1.9573 O 0 0 0 0 0 0 2.6064 5.3605 -1.0324 H 0 0 0 0 0 0 4.1523 4.7344 -0.5376 H 0 0 0 0 0 0 4.1173 2.3170 -3.0218 H 0 0 0 0 0 0 5.0006 2.8497 -1.6172 H 0 0 0 0 0 0 5.0874 0.2601 -1.8078 H 0 0 0 0 0 0 2.5879 -0.6467 -1.6767 H 0 0 0 0 0 0 0.0817 0.2233 -0.5978 H 0 0 0 0 0 0 -0.4631 2.5094 0.9159 H 0 0 0 0 0 0 1.6230 5.7487 1.2052 H 0 0 0 0 0 0 1.7884 4.5380 2.4626 H 0 0 0 0 0 0 3.3885 6.0967 2.6490 H 0 0 0 0 0 0 1 13 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 17 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 16 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 15 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 14 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC01095799 > 2_R_4_1_18_3 > 4_S_17_6_2_5 > 6_R_16_8_4_7 > 8_R_15_6_10_9 > 10_S_14_8_12_11 > 34.4249 > 0.000135705 > 1 > 2_R_4_1_18_3 > 4_S_17_6_2_5 > 6_R_16_8_4_7 > 8_R_15_6_10_9 > 10_S_14_8_12_11 > 2_R_4_1_18_3 > 4_S_17_6_2_5 > 6_R_16_8_4_7 > 8_R_15_6_10_9 > 10_S_14_8_12_11 > ZINC01095799-517 $$$$ ZINC01106192 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.7628 2.4664 -3.2236 C 0 0 0 0 0 0 -0.2519 1.9092 -4.0253 C 0 0 0 0 0 0 -1.1694 0.9997 -3.4643 C 0 0 0 0 0 0 -1.0766 0.6504 -2.1038 C 0 0 0 0 0 0 -0.0666 1.2128 -1.2938 C 0 0 0 0 0 0 0.8571 2.1168 -1.8624 C 0 0 0 0 0 0 0.0272 0.8378 0.1775 C 0 0 0 0 0 0 -0.9960 1.5141 0.9716 N 0 0 0 0 0 0 -1.0815 2.8269 1.4391 C 0 0 0 0 0 0 -2.3033 2.8428 2.0729 C 0 0 0 0 0 0 -2.8781 1.5728 1.9813 N 0 0 0 0 0 0 -2.0899 0.7941 1.3184 N 0 0 0 0 0 0 -2.9801 3.9825 2.7630 C 0 0 0 0 0 0 -2.6595 5.1616 2.6060 O 0 0 0 0 0 0 -3.9674 3.6038 3.5828 N 0 0 0 0 0 0 -4.7014 4.5349 4.3214 N 0 0 0 0 0 0 0.0167 3.8076 1.2424 C 0 0 0 0 0 0 1.1843 3.4412 1.1075 O 0 0 0 0 0 0 -0.3163 5.1015 1.1678 N 0 0 0 0 0 0 0.6546 6.0750 0.9356 N 0 0 0 0 0 0 -1.9595 -0.2318 -1.5794 F 0 0 0 0 0 0 1.4700 3.1630 -3.6515 H 0 0 0 0 0 0 -0.3254 2.1763 -5.0695 H 0 0 0 0 0 0 -1.9471 0.5655 -4.0748 H 0 0 0 0 0 0 1.6406 2.5494 -1.2566 H 0 0 0 0 0 0 -0.1007 -0.2420 0.2718 H 0 0 0 0 0 0 1.0166 1.0492 0.5801 H 0 0 0 0 0 0 -4.1841 2.6163 3.6482 H 0 0 0 0 0 0 -4.1596 5.3989 4.3643 H 0 0 0 0 0 0 -5.5679 4.7442 3.8286 H 0 0 0 0 0 0 -1.2683 5.3965 1.3735 H 0 0 0 0 0 0 0.8746 6.5405 1.8141 H 0 0 0 0 0 0 1.5002 5.5951 0.6242 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC01106192 > 1.14021 > 7.04462e-05 > 1 > ZINC01106192-518 $$$$ ZINC01106862 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -6.0876 3.0828 2.4672 C 0 0 0 0 0 0 -4.7089 2.6899 1.9206 C 0 0 0 0 0 0 -3.5696 2.9950 2.9111 C 0 0 0 0 0 0 -2.1883 2.6099 2.3978 C 0 0 0 0 0 0 -1.8605 2.1462 1.2406 N 0 0 0 0 0 0 -0.5075 1.9862 1.3788 N 0 0 0 0 0 0 -0.0301 2.3981 2.5610 C 0 0 0 0 0 0 1.1381 2.4676 2.9373 O 0 0 0 0 0 0 -1.1113 2.7663 3.2352 N 0 0 0 0 0 0 -1.1166 3.3288 4.5134 N 0 0 0 0 0 0 0.2944 1.5024 0.2571 C 0 0 0 0 0 0 0.1535 -0.0109 0.0686 C 0 0 0 0 0 0 -0.0315 -0.7523 1.0350 O 0 0 0 0 0 0 0.2662 -0.4801 -1.1811 N 0 0 0 0 0 0 0.1743 -1.8477 -1.4316 N 0 0 0 0 0 0 -6.3182 2.5424 3.3859 H 0 0 0 0 0 0 -6.1384 4.1503 2.6841 H 0 0 0 0 0 0 -6.8716 2.8547 1.7443 H 0 0 0 0 0 0 -4.5324 3.2175 0.9819 H 0 0 0 0 0 0 -4.7096 1.6258 1.6780 H 0 0 0 0 0 0 -3.7497 2.4687 3.8491 H 0 0 0 0 0 0 -3.5639 4.0596 3.1471 H 0 0 0 0 0 0 -1.1621 2.5741 5.1952 H 0 0 0 0 0 0 -0.2176 3.7926 4.6451 H 0 0 0 0 0 0 1.3501 1.7324 0.4123 H 0 0 0 0 0 0 -0.0127 2.0248 -0.6492 H 0 0 0 0 0 0 0.4301 0.1437 -1.9579 H 0 0 0 0 0 0 0.4891 -2.3340 -0.5907 H 0 0 0 0 0 0 -0.8060 -2.0936 -1.5577 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 M END > ZINC01106862 > 22.6671 > 0.000121809 > 1 > ZINC01106862-519 $$$$ ZINC01140171 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.0416 -4.1075 -1.0291 C 0 0 0 0 0 0 1.2868 -4.0470 -0.9340 N 0 0 0 0 0 0 1.9429 -4.8130 -0.9961 H 0 0 0 0 0 0 1.6534 -2.7599 -0.7330 N 0 0 0 0 0 0 0.4743 -2.1398 -0.7177 C 0 0 0 0 0 0 -0.6283 -2.9258 -0.9057 N 0 0 0 0 0 0 0.4610 -0.7441 -0.5267 N 0 0 0 0 0 0 -0.5778 0.1013 -0.4267 C 0 0 0 0 0 0 -1.7648 -0.2113 -0.4828 O 0 0 0 0 0 0 -0.2214 1.5763 -0.2289 C 0 0 0 0 0 0 -0.6713 2.0937 1.1492 C 0 0 0 0 0 0 -0.4601 3.6095 1.3146 C 0 0 0 0 0 0 -0.7721 4.0752 2.7385 C 0 0 0 0 0 0 -0.0534 3.6807 3.6538 O 0 0 0 0 0 0 -1.8275 4.8956 2.8686 N 0 0 0 0 0 0 -2.3655 5.4988 4.0224 C 0 0 0 0 0 0 -1.8473 5.4022 5.2838 N 0 0 0 0 0 0 -2.7266 6.1422 5.9435 C 0 0 0 0 0 0 -3.6810 6.6465 5.1611 N 0 0 0 0 0 0 -4.4537 7.2364 5.4369 H 0 0 0 0 0 0 -3.4637 6.2412 3.8884 N 0 0 0 0 0 0 -0.5895 -5.0249 -1.1919 H 0 0 0 0 0 0 1.3764 -0.3405 -0.4356 H 0 0 0 0 0 0 0.8492 1.7358 -0.3619 H 0 0 0 0 0 0 -0.7203 2.1411 -1.0173 H 0 0 0 0 0 0 -1.7262 1.8592 1.3058 H 0 0 0 0 0 0 -0.1268 1.5574 1.9292 H 0 0 0 0 0 0 0.5805 3.8629 1.1090 H 0 0 0 0 0 0 -1.0626 4.1569 0.5889 H 0 0 0 0 0 0 -2.3345 5.1087 2.0280 H 0 0 0 0 0 0 -2.6702 6.3174 7.0086 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 M END > ZINC01140171 > -20.1733 > 0.000107773 > 1 > ZINC01140171-520 $$$$ ZINC01199529 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.0707 0.1860 2.2716 C 0 0 0 0 0 0 2.1491 0.3249 1.0521 C 0 0 1 0 0 0 2.6930 -0.0452 0.1814 H 0 0 0 0 0 0 0.8273 -0.4563 1.1791 C 0 0 2 0 0 0 1.0385 -1.5262 1.2222 H 0 0 0 0 0 0 -0.0585 -0.1625 -0.0411 C 0 0 2 0 0 0 0.4067 -0.5901 -0.9302 H 0 0 0 0 0 0 -0.2567 1.3532 -0.2429 C 0 0 2 0 0 0 -0.7709 1.5524 -1.1848 H 0 0 0 0 0 0 1.1110 2.0829 -0.2628 C 0 0 1 0 0 0 0.9323 3.1582 -0.1949 H 0 0 0 0 0 0 1.8692 1.7097 0.8571 O 0 0 0 0 0 0 1.8074 1.8598 -1.5215 N 0 0 0 0 0 0 2.9118 2.5314 -1.9094 C 0 0 0 0 0 0 3.5028 3.5442 -1.1198 C 0 0 0 0 0 0 4.6557 4.2142 -1.5689 C 0 0 0 0 0 0 5.2289 3.8780 -2.8095 C 0 0 0 0 0 0 4.6544 2.8659 -3.6120 C 0 0 0 0 0 0 3.4956 2.2003 -3.1490 C 0 0 0 0 0 0 5.2534 2.5065 -4.9122 N 0 3 0 0 0 0 6.2483 3.1218 -5.2815 O 0 0 0 0 0 0 4.7304 1.6060 -5.5611 O 0 5 0 0 0 0 -1.0763 1.8550 0.7898 O 0 0 0 0 0 0 -1.3187 -0.7722 0.1388 O 0 0 0 0 0 0 0.1668 -0.0928 2.3869 O 0 0 0 0 0 0 3.2945 -0.8598 2.4825 H 0 0 0 0 0 0 4.0168 0.6970 2.0919 H 0 0 0 0 0 0 2.6301 0.6297 3.1643 H 0 0 0 0 0 0 1.5509 1.0340 -2.0418 H 0 0 0 0 0 0 3.0915 3.8168 -0.1585 H 0 0 0 0 0 0 5.1011 4.9861 -0.9579 H 0 0 0 0 0 0 6.1148 4.3989 -3.1449 H 0 0 0 0 0 0 3.0533 1.4296 -3.7633 H 0 0 0 0 0 0 -0.6784 1.5324 1.5962 H 0 0 0 0 0 0 -1.7311 -0.2671 0.8305 H 0 0 0 0 0 0 0.7678 -0.2469 3.1011 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC01199529 > 2_S_12_4_1_3 > 4_R_25_6_2_5 > 6_R_24_8_4_7 > 8_R_23_10_6_9 > 10_R_12_13_8_11 > 13.4363 > 8.32509e-05 > 1 > 2_S_12_4_1_3 > 4_R_25_6_2_5 > 6_R_24_8_4_7 > 8_R_23_10_6_9 > 10_R_12_13_8_11 > 2_S_12_4_1_3 > 4_R_25_6_2_5 > 6_R_24_8_4_7 > 8_R_23_10_6_9 > 10_R_12_13_8_11 > ZINC01199529-521 $$$$ ZINC01199551 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.9130 1.8958 -6.0151 C 0 0 0 0 0 0 2.8469 2.9543 -5.4502 C 0 0 0 0 0 0 3.3944 3.9177 -6.3215 C 0 0 0 0 0 0 4.2572 4.9137 -5.8292 C 0 0 0 0 0 0 4.5860 4.9618 -4.4564 C 0 0 0 0 0 0 4.0337 3.9944 -3.5875 C 0 0 0 0 0 0 3.1660 2.9881 -4.0709 C 0 0 0 0 0 0 2.6279 2.0559 -3.2558 N 0 0 0 0 0 0 2.5515 2.1919 -1.8118 C 0 0 2 0 0 0 3.5538 2.3497 -1.4074 H 0 0 0 0 0 0 1.9124 0.9383 -1.1811 C 0 0 1 0 0 0 2.7023 0.3671 -0.6895 H 0 0 0 0 0 0 0.9317 1.5086 -0.1507 C 0 0 1 0 0 0 1.0578 1.0552 0.8333 H 0 0 0 0 0 0 1.2561 3.0102 -0.1226 C 0 0 1 0 0 0 2.0679 3.1728 0.5894 H 0 0 0 0 0 0 1.7473 3.2533 -1.4348 O 0 0 0 0 0 0 0.0719 3.9354 0.2026 C 0 0 0 0 0 0 0.5428 5.1885 0.6674 O 0 0 0 0 0 0 -0.3718 1.2254 -0.6197 O 0 0 0 0 0 0 1.2547 0.1083 -2.1443 O 0 0 0 0 0 0 5.4939 6.0033 -3.9374 N 0 3 0 0 0 0 5.8275 5.9497 -2.7579 O 0 0 0 0 0 0 5.8839 6.8696 -4.7143 O 0 5 0 0 0 0 0.9237 1.9827 -5.5645 H 0 0 0 0 0 0 1.7983 1.9986 -7.0943 H 0 0 0 0 0 0 2.3024 0.8973 -5.8146 H 0 0 0 0 0 0 3.1542 3.9011 -7.3748 H 0 0 0 0 0 0 4.6682 5.6455 -6.5102 H 0 0 0 0 0 0 4.2816 4.0492 -2.5389 H 0 0 0 0 0 0 1.8114 1.5950 -3.6344 H 0 0 0 0 0 0 -0.5673 4.0602 -0.6725 H 0 0 0 0 0 0 -0.5429 3.4937 0.9880 H 0 0 0 0 0 0 -0.1849 5.7909 0.6915 H 0 0 0 0 0 0 -0.1840 0.7037 -1.4027 H 0 0 0 0 0 0 1.9344 -0.2073 -2.7244 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC01199551 > 9_S_17_8_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_17_13_18_16 > 16.6968 > 9.29135e-05 > 1 > 9_S_17_8_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_17_13_18_16 > 9_S_17_8_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_17_13_18_16 > ZINC01199551-522 $$$$ ZINC01199628 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -4.7206 4.1103 1.2107 C 0 0 0 0 0 0 -3.6328 3.2841 0.5430 C 0 0 0 0 0 0 -2.4026 3.8990 0.2335 C 0 0 0 0 0 0 -1.3750 3.1643 -0.3852 C 0 0 0 0 0 0 -1.5618 1.8014 -0.7053 C 0 0 0 0 0 0 -2.7950 1.1889 -0.3886 C 0 0 0 0 0 0 -3.8361 1.9173 0.2326 C 0 0 0 0 0 0 -5.0245 1.3503 0.5335 N 0 0 0 0 0 0 -5.3970 -0.0043 0.1701 C 0 0 1 0 0 0 -4.6259 -0.6966 0.5163 H 0 0 0 0 0 0 -6.7545 -0.3634 0.7863 C 0 0 1 0 0 0 -7.4010 0.5162 0.8121 H 0 0 0 0 0 0 -7.2923 -1.3721 -0.2127 C 0 0 1 0 0 0 -8.3806 -1.4433 -0.1913 H 0 0 0 0 0 0 -6.7758 -0.7856 -1.5326 C 0 0 1 0 0 0 -7.4220 0.0504 -1.8073 H 0 0 0 0 0 0 -5.5229 -0.1816 -1.2051 O 0 0 0 0 0 0 -6.6881 -1.7529 -2.7314 C 0 0 2 0 0 0 -6.3636 -2.7461 -2.4172 H 0 0 0 0 0 0 -5.7562 -1.2501 -3.8456 C 0 0 0 0 0 0 -5.9646 -2.0339 -5.0164 O 0 0 0 0 0 0 -7.9396 -1.8443 -3.3771 O 0 0 0 0 0 0 -6.7326 -2.6269 0.1339 O 0 0 0 0 0 0 -6.6116 -0.9520 2.0679 O 0 0 0 0 0 0 -0.4894 1.0303 -1.3641 N 0 3 0 0 0 0 -0.7046 -0.1450 -1.6429 O 0 0 0 0 0 0 0.5690 1.6021 -1.6052 O 0 5 0 0 0 0 -5.0230 3.6529 2.1533 H 0 0 0 0 0 0 -4.3767 5.1218 1.4282 H 0 0 0 0 0 0 -5.5931 4.1866 0.5615 H 0 0 0 0 0 0 -2.2382 4.9411 0.4675 H 0 0 0 0 0 0 -0.4388 3.6519 -0.6182 H 0 0 0 0 0 0 -2.9307 0.1495 -0.6470 H 0 0 0 0 0 0 -5.7879 1.9922 0.6829 H 0 0 0 0 0 0 -5.9549 -0.2011 -4.0725 H 0 0 0 0 0 0 -4.7151 -1.3183 -3.5251 H 0 0 0 0 0 0 -5.3105 -1.7944 -5.6575 H 0 0 0 0 0 0 -7.6941 -2.1429 -4.2506 H 0 0 0 0 0 0 -6.6343 -2.5606 1.0810 H 0 0 0 0 0 0 -6.0593 -0.3751 2.5776 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC01199628 > 9_R_17_8_11_10 > 11_R_24_9_13_12 > 13_R_23_11_15_14 > 15_S_17_13_18_16 > 18_S_22_15_20_19 > 19.3893 > 8.22454e-05 > 1 > 9_R_17_8_11_10 > 11_R_24_9_13_12 > 13_R_23_11_15_14 > 15_S_17_13_18_16 > 18_S_22_15_20_19 > 9_R_17_8_11_10 > 11_R_24_9_13_12 > 13_R_23_11_15_14 > 15_S_17_13_18_16 > 18_S_22_15_20_19 > ZINC01199628-523 $$$$ ZINC01199730 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 6.1892 1.6030 -1.2602 C 0 0 0 0 0 0 7.5799 1.7834 -1.3677 C 0 0 0 0 0 0 8.2437 1.5362 -2.5845 C 0 0 0 0 0 0 7.5032 1.0960 -3.7104 C 0 0 0 0 0 0 6.1047 0.9317 -3.5947 C 0 0 0 0 0 0 5.4378 1.1768 -2.3787 C 0 0 0 0 0 0 4.1009 0.9978 -2.3341 N 0 0 0 0 0 0 3.2933 1.2965 -1.1652 C 0 0 2 0 0 0 3.7151 0.7562 -0.3131 H 0 0 0 0 0 0 1.8466 0.8540 -1.4472 C 0 0 2 0 0 0 1.4600 1.4154 -2.3008 H 0 0 0 0 0 0 1.0302 1.1339 -0.1825 C 0 0 1 0 0 0 1.4174 0.5402 0.6490 H 0 0 0 0 0 0 1.1088 2.6268 0.1419 C 0 0 2 0 0 0 0.6576 3.2128 -0.6609 H 0 0 0 0 0 0 2.5970 3.0166 0.3150 C 0 0 1 0 0 0 3.0233 2.4709 1.1596 H 0 0 0 0 0 0 3.2792 2.6613 -0.8937 O 0 0 0 0 0 0 2.8020 4.5247 0.5266 C 0 0 0 0 0 0 4.1190 4.7729 0.9897 O 0 0 0 0 0 0 0.3499 2.7909 1.3182 O 0 0 0 0 0 0 -0.3119 0.7646 -0.4252 O 0 0 0 0 0 0 1.7968 -0.5298 -1.7137 O 0 0 0 0 0 0 8.1391 0.8097 -5.0053 N 0 3 0 0 0 0 7.5625 1.2065 -6.0132 O 0 0 0 0 0 0 9.1663 0.1414 -5.0211 O 0 5 0 0 0 0 9.9470 1.8271 -2.6499 Cl 0 0 0 0 0 0 5.7173 1.8257 -0.3138 H 0 0 0 0 0 0 8.1408 2.1283 -0.5113 H 0 0 0 0 0 0 5.5521 0.6021 -4.4626 H 0 0 0 0 0 0 3.6147 1.0777 -3.2176 H 0 0 0 0 0 0 2.6069 5.0781 -0.3928 H 0 0 0 0 0 0 2.1035 4.8920 1.2802 H 0 0 0 0 0 0 4.2262 5.7041 1.1107 H 0 0 0 0 0 0 -0.4160 2.2411 1.1822 H 0 0 0 0 0 0 -0.2501 -0.0673 -0.8836 H 0 0 0 0 0 0 2.6425 -0.7537 -2.0820 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC01199730 > 8_S_18_7_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 15.3041 > 0.000100303 > 1 > 8_S_18_7_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 8_S_18_7_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > ZINC01199730-524 $$$$ ZINC01203468 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.8816 -0.5540 -0.0425 C 0 0 0 0 0 0 2.5229 0.1299 -0.0611 C 0 0 0 0 0 0 2.4779 1.5245 0.1488 C 0 0 0 0 0 0 1.2506 2.2101 0.1702 C 0 0 0 0 0 0 0.0395 1.5095 -0.0166 C 0 0 0 0 0 0 0.0847 0.1193 -0.2343 C 0 0 0 0 0 0 1.3094 -0.5861 -0.2665 C 0 0 0 0 0 0 1.2692 -2.0435 -0.5063 N 0 3 0 0 0 0 0.3151 -2.6659 -0.0498 O 0 0 0 0 0 0 2.1618 -2.5615 -1.1685 O 0 5 0 0 0 0 -1.1657 2.1168 0.0018 N 0 0 0 0 0 0 -1.3473 3.5501 0.1297 C 0 0 2 0 0 0 -0.7758 3.9092 0.9883 H 0 0 0 0 0 0 -2.8313 3.8796 0.2865 C 0 0 2 0 0 0 -3.4351 3.1801 -0.2967 H 0 0 0 0 0 0 -2.8809 5.2665 -0.3125 C 0 0 1 0 0 0 -2.4693 6.0058 0.3776 H 0 0 0 0 0 0 -1.9595 5.0800 -1.5207 C 0 0 2 0 0 0 -2.4858 4.5328 -2.3055 H 0 0 0 0 0 0 -0.9165 4.2548 -0.9929 O 0 0 0 0 0 0 -1.3734 6.3950 -2.0577 C 0 0 0 0 0 0 -0.8041 6.1986 -3.3396 O 0 0 0 0 0 0 -4.2225 5.5675 -0.6320 O 0 0 0 0 0 0 -3.2348 3.9266 1.6349 O 0 0 0 0 0 0 4.1751 -0.8456 -1.0516 H 0 0 0 0 0 0 4.6555 0.1050 0.3520 H 0 0 0 0 0 0 3.8612 -1.4462 0.5843 H 0 0 0 0 0 0 3.3905 2.0842 0.2954 H 0 0 0 0 0 0 1.2629 3.2796 0.3192 H 0 0 0 0 0 0 -0.8324 -0.4319 -0.3834 H 0 0 0 0 0 0 -1.9209 1.6239 -0.4527 H 0 0 0 0 0 0 -2.1689 7.1357 -2.1531 H 0 0 0 0 0 0 -0.6326 6.8009 -1.3681 H 0 0 0 0 0 0 -0.4296 7.0133 -3.6369 H 0 0 0 0 0 0 -4.7181 5.4024 0.1598 H 0 0 0 0 0 0 -2.9721 3.1074 2.0307 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC01203468 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 31.8632 > 9.80683e-05 > 1 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > ZINC01203468-525 $$$$ ZINC01203477 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.4340 0.7883 0.0029 C 0 0 0 0 0 0 -1.1955 1.6713 0.0336 C 0 0 0 0 0 0 0.0612 1.0492 0.1913 C 0 0 0 0 0 0 1.2439 1.8095 0.1994 C 0 0 0 0 0 0 1.1899 3.2108 0.0459 C 0 0 0 0 0 0 -0.0633 3.8333 -0.1055 C 0 0 0 0 0 0 -1.2636 3.0866 -0.1071 C 0 0 0 0 0 0 -2.5394 3.8154 -0.2608 N 0 3 0 0 0 0 -2.5433 4.8029 -0.9887 O 0 0 0 0 0 0 -3.5215 3.4276 0.3628 O 0 5 0 0 0 0 2.2965 3.9811 0.0434 N 0 0 0 0 0 0 3.6630 3.4887 0.0891 C 0 0 1 0 0 0 3.7536 2.7425 -0.7030 H 0 0 0 0 0 0 4.6457 4.6595 -0.1859 C 0 0 2 0 0 0 5.6176 4.2248 -0.4263 H 0 0 0 0 0 0 4.7700 5.5780 1.0535 C 0 0 1 0 0 0 3.8792 6.2003 1.1519 H 0 0 0 0 0 0 4.9902 4.7774 2.3437 C 0 0 1 0 0 0 4.9135 5.4435 3.2051 H 0 0 0 0 0 0 3.9651 3.6478 2.4738 C 0 0 0 0 0 0 4.0025 2.8546 1.2891 O 0 0 0 0 0 0 6.2890 4.2043 2.3490 O 0 0 0 0 0 0 5.9195 6.3935 0.9494 O 0 0 0 0 0 0 4.1846 5.4336 -1.2796 O 0 0 0 0 0 0 -2.9993 0.8921 0.9297 H 0 0 0 0 0 0 -3.0838 1.0561 -0.8310 H 0 0 0 0 0 0 -2.1722 -0.2639 -0.1119 H 0 0 0 0 0 0 0.1288 -0.0231 0.3063 H 0 0 0 0 0 0 2.1860 1.2977 0.3311 H 0 0 0 0 0 0 -0.1208 4.9063 -0.2200 H 0 0 0 0 0 0 2.2137 4.9900 -0.0185 H 0 0 0 0 0 0 4.1877 3.0205 3.3377 H 0 0 0 0 0 0 2.9633 4.0498 2.6318 H 0 0 0 0 0 0 6.2093 3.3541 1.9351 H 0 0 0 0 0 0 6.6091 5.8746 1.3528 H 0 0 0 0 0 0 4.1330 4.8741 -2.0382 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC01203477 > 12_R_21_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_22_16_20_19 > 25.7368 > 6.49958e-05 > 1 > 12_R_21_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_22_16_20_19 > 12_R_21_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_22_16_20_19 > ZINC01203477-526 $$$$ ZINC01203554 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.3138 2.1651 8.5870 C 0 0 0 0 0 0 0.4712 1.5143 7.2285 C 0 0 0 0 0 0 1.4522 0.5238 7.0245 C 0 0 0 0 0 0 1.5964 -0.0798 5.7603 C 0 0 0 0 0 0 0.7684 0.3016 4.6839 C 0 0 0 0 0 0 -0.2160 1.2956 4.8945 C 0 0 0 0 0 0 -0.3622 1.8974 6.1590 C 0 0 0 0 0 0 0.9516 -0.3046 3.4921 N 0 0 0 0 0 0 0.1620 -0.0100 2.3097 C 0 0 1 0 0 0 0.1561 1.0751 2.1721 H 0 0 0 0 0 0 0.8120 -0.7152 1.1076 C 0 0 1 0 0 0 0.8559 -1.7865 1.3137 H 0 0 0 0 0 0 -0.0180 -0.4566 -0.1644 C 0 0 1 0 0 0 0.3255 -1.1293 -0.9524 H 0 0 0 0 0 0 -1.5254 -0.6675 0.0693 C 0 0 1 0 0 0 -1.7556 -1.7336 0.0944 H 0 0 0 0 0 0 -1.9905 -0.0020 1.3875 C 0 0 2 0 0 0 -1.9149 1.0842 1.2986 H 0 0 0 0 0 0 -1.1401 -0.4721 2.4332 O 0 0 0 0 0 0 -3.4326 -0.3776 1.7659 C 0 0 0 0 0 0 -3.9273 0.5119 2.7528 O 0 0 0 0 0 0 -2.1369 -0.0625 -1.0478 O 0 0 0 0 0 0 0.2410 0.8680 -0.6083 O 0 0 0 0 0 0 2.1124 -0.1965 0.9101 O 0 0 0 0 0 0 0.9344 3.0592 8.6500 H 0 0 0 0 0 0 -0.7232 2.4535 8.7618 H 0 0 0 0 0 0 0.6109 1.4828 9.3839 H 0 0 0 0 0 0 2.0985 0.2221 7.8358 H 0 0 0 0 0 0 2.3569 -0.8348 5.6279 H 0 0 0 0 0 0 -0.8865 1.5993 4.1038 H 0 0 0 0 0 0 -1.1233 2.6508 6.3009 H 0 0 0 0 0 0 1.3548 -1.2293 3.5294 H 0 0 0 0 0 0 -4.0784 -0.3001 0.8897 H 0 0 0 0 0 0 -3.4865 -1.4086 2.1172 H 0 0 0 0 0 0 -4.7922 0.2309 3.0085 H 0 0 0 0 0 0 -1.5391 0.6554 -1.2548 H 0 0 0 0 0 0 1.1726 0.9793 -0.4338 H 0 0 0 0 0 0 2.4220 0.0358 1.7784 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC01203554 > 9_R_19_8_11_10 > 11_R_24_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_R_19_15_20_18 > 15.3132 > 8.41961e-05 > 1 > 9_R_19_8_11_10 > 11_R_24_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_R_19_15_20_18 > 9_R_19_8_11_10 > 11_R_24_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_R_19_15_20_18 > ZINC01203554-527 $$$$ ZINC01203595 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.4164 2.3156 3.2904 C 0 0 0 0 0 0 -1.4725 1.1253 3.3539 C 0 0 0 0 0 0 -1.2749 0.4774 4.5903 C 0 0 0 0 0 0 -0.4088 -0.6268 4.6849 C 0 0 0 0 0 0 0.2735 -1.1018 3.5433 C 0 0 0 0 0 0 0.0738 -0.4482 2.3072 C 0 0 0 0 0 0 -0.7946 0.6637 2.1991 C 0 0 0 0 0 0 -0.9938 1.3074 1.0276 N 0 0 0 0 0 0 -0.2159 1.0526 -0.1715 C 0 0 1 0 0 0 -0.2805 -0.0159 -0.3966 H 0 0 0 0 0 0 -0.8026 1.8911 -1.3189 C 0 0 1 0 0 0 -0.7728 2.9443 -1.0323 H 0 0 0 0 0 0 0.0227 1.6698 -2.6014 C 0 0 1 0 0 0 -0.2648 2.4198 -3.3404 H 0 0 0 0 0 0 1.5387 1.7596 -2.3424 C 0 0 1 0 0 0 1.8397 2.8031 -2.2390 H 0 0 0 0 0 0 1.9427 0.9724 -1.0717 C 0 0 2 0 0 0 1.8002 -0.0979 -1.2385 H 0 0 0 0 0 0 1.1101 1.4198 -0.0027 O 0 0 0 0 0 0 3.3997 1.2264 -0.6526 C 0 0 0 0 0 0 3.8013 0.2662 0.3096 O 0 0 0 0 0 0 2.1232 1.1963 -3.4950 O 0 0 0 0 0 0 -0.3191 0.4016 -3.1429 O 0 0 0 0 0 0 -2.1344 1.4833 -1.5617 O 0 0 0 0 0 0 1.1783 -2.2636 3.6398 N 0 3 0 0 0 0 1.4539 -2.6880 4.7581 O 0 0 0 0 0 0 1.5991 -2.7628 2.6016 O 0 5 0 0 0 0 -3.2028 2.1411 2.5554 H 0 0 0 0 0 0 -2.8960 2.4962 4.2527 H 0 0 0 0 0 0 -1.8715 3.2186 3.0143 H 0 0 0 0 0 0 -1.7865 0.8234 5.4769 H 0 0 0 0 0 0 -0.2683 -1.1133 5.6398 H 0 0 0 0 0 0 0.6204 -0.8093 1.4485 H 0 0 0 0 0 0 -1.3430 2.2498 1.1202 H 0 0 0 0 0 0 4.0553 1.1317 -1.5197 H 0 0 0 0 0 0 3.5240 2.2365 -0.2608 H 0 0 0 0 0 0 4.7072 0.4158 0.5322 H 0 0 0 0 0 0 1.4839 0.5348 -3.7581 H 0 0 0 0 0 0 -1.2602 0.3446 -2.9977 H 0 0 0 0 0 0 -2.4656 1.1938 -0.7195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC01203595 > 9_R_19_8_11_10 > 11_R_24_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_R_19_15_20_18 > 13.2107 > 7.92754e-05 > 1 > 9_R_19_8_11_10 > 11_R_24_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_R_19_15_20_18 > 9_R_19_8_11_10 > 11_R_24_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_R_19_15_20_18 > ZINC01203595-528 $$$$ ZINC01203682 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 5.5159 0.3318 -2.0995 C 0 0 0 0 0 0 4.1105 0.3962 -2.1112 C 0 0 0 0 0 0 3.4082 0.8643 -0.9827 C 0 0 0 0 0 0 4.1318 1.2698 0.1615 C 0 0 0 0 0 0 5.5443 1.2111 0.1863 C 0 0 0 0 0 0 6.2299 0.7373 -0.9561 C 0 0 0 0 0 0 6.2900 1.6386 1.3863 N 0 3 0 0 0 0 7.5159 1.6041 1.3476 O 0 0 0 0 0 0 5.6520 2.0056 2.3678 O 0 5 0 0 0 0 2.0625 0.9098 -1.0421 N 0 0 0 0 0 0 1.1851 1.3396 0.0340 C 0 0 2 0 0 0 1.4472 0.7420 0.9094 H 0 0 0 0 0 0 -0.2960 1.0602 -0.3626 C 0 0 1 0 0 0 -0.9026 1.1085 0.5435 H 0 0 0 0 0 0 -0.7905 2.1122 -1.3801 C 0 0 2 0 0 0 -0.2973 1.9695 -2.3431 H 0 0 0 0 0 0 -0.5183 3.5234 -0.8600 C 0 0 1 0 0 0 -1.0734 3.6982 0.0640 H 0 0 0 0 0 0 0.9818 3.6594 -0.5782 C 0 0 0 0 0 0 1.3519 2.6837 0.3915 O 0 0 0 0 0 0 -0.9504 4.4543 -1.8396 O 0 0 0 0 0 0 -2.1911 2.0473 -1.5594 O 0 0 0 0 0 0 -0.4057 -0.2257 -0.9513 O 0 0 0 0 0 0 6.0466 -0.0292 -2.9687 H 0 0 0 0 0 0 3.5778 0.0801 -2.9970 H 0 0 0 0 0 0 3.6130 1.6412 1.0328 H 0 0 0 0 0 0 7.3096 0.6845 -0.9568 H 0 0 0 0 0 0 1.5861 0.6801 -1.9071 H 0 0 0 0 0 0 1.2068 4.6485 -0.1790 H 0 0 0 0 0 0 1.5730 3.5410 -1.4878 H 0 0 0 0 0 0 -0.8007 5.3272 -1.5068 H 0 0 0 0 0 0 -2.4039 2.8402 -2.0360 H 0 0 0 0 0 0 -0.1274 -0.8638 -0.3141 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC01203682 > 11_S_20_10_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_R_21_15_19_18 > 17.8136 > 7.79726e-05 > 1 > 11_S_20_10_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_R_21_15_19_18 > 11_S_20_10_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_R_21_15_19_18 > ZINC01203682-529 $$$$ ZINC01204694 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.5076 0.5542 2.0567 C 0 0 0 0 0 0 -2.0048 0.5292 0.6061 C 0 0 1 0 0 0 -2.0215 -0.5071 0.2626 H 0 0 0 0 0 0 -2.8144 1.4096 -0.3605 C 0 0 2 0 0 0 -3.8532 1.0778 -0.4020 H 0 0 0 0 0 0 -2.1835 1.3410 -1.7648 C 0 0 2 0 0 0 -2.3419 0.3410 -2.1715 H 0 0 0 0 0 0 -0.6690 1.6398 -1.7431 C 0 0 2 0 0 0 -0.2255 1.3587 -2.7002 H 0 0 0 0 0 0 0.0062 0.8047 -0.6303 C 0 0 2 0 0 0 -0.0074 -0.2588 -0.8812 H 0 0 0 0 0 0 -0.6693 1.0179 0.5757 O 0 0 0 0 0 0 1.3871 1.2154 -0.5440 N 0 0 0 0 0 0 2.3279 0.6006 0.2037 C 0 0 0 0 0 0 3.6244 1.1542 0.2404 C 0 0 0 0 0 0 4.6411 0.5426 1.0011 C 0 0 0 0 0 0 4.3796 -0.6312 1.7398 C 0 0 0 0 0 0 3.0807 -1.1814 1.7058 C 0 0 0 0 0 0 2.0618 -0.5736 0.9459 C 0 0 0 0 0 0 5.4661 -1.2851 2.5510 C 0 0 0 0 0 0 5.1926 -2.3261 3.1897 O 0 0 0 0 0 0 -0.4315 3.0253 -1.5455 O 0 0 0 0 0 0 -2.8216 2.2758 -2.6085 O 0 0 0 0 0 0 -2.7758 2.7278 0.1630 O 0 0 0 0 0 0 -3.5438 0.2216 2.1185 H 0 0 0 0 0 0 -1.9079 -0.1113 2.6786 H 0 0 0 0 0 0 -2.4476 1.5484 2.4989 H 0 0 0 0 0 0 1.5594 2.1645 -0.8525 H 0 0 0 0 0 0 3.8593 2.0488 -0.3156 H 0 0 0 0 0 0 5.6354 0.9650 1.0273 H 0 0 0 0 0 0 2.8787 -2.0773 2.2752 H 0 0 0 0 0 0 1.0820 -1.0227 0.9585 H 0 0 0 0 0 0 -0.8084 3.2248 -0.6982 H 0 0 0 0 0 0 -2.5301 3.1205 -2.2851 H 0 0 0 0 0 0 -2.1677 2.6893 0.8918 H 0 0 0 0 0 0 6.6046 -0.7657 2.5575 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 22 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC01204694 > 2_S_12_4_1_3 > 4_R_24_6_2_5 > 6_R_23_8_4_7 > 8_R_22_10_6_9 > 10_S_12_13_8_11 > 4.05452 > 0.000109134 > 1 > 2_S_12_4_1_3 > 4_R_24_6_2_5 > 6_R_23_8_4_7 > 8_R_22_10_6_9 > 10_S_12_13_8_11 > 2_S_12_4_1_3 > 4_R_24_6_2_5 > 6_R_23_8_4_7 > 8_R_22_10_6_9 > 10_S_12_13_8_11 > ZINC01204694-530 $$$$ ZINC01233816 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.1732 -0.8562 0.5443 C 0 0 0 0 0 0 0.0819 -0.0816 0.1754 C 0 0 0 0 0 0 -0.0299 1.2784 -0.1784 C 0 0 0 0 0 0 1.1145 2.0192 -0.5268 C 0 0 0 0 0 0 2.3894 1.4106 -0.5261 C 0 0 0 0 0 0 2.4952 0.0485 -0.1673 C 0 0 0 0 0 0 1.3524 -0.7059 0.1820 C 0 0 0 0 0 0 1.4388 -2.0090 0.5201 N 0 0 0 0 0 0 2.6125 -2.8351 0.3456 C 0 0 1 0 0 0 3.4273 -2.3982 0.9288 H 0 0 0 0 0 0 2.2626 -4.2479 0.8754 C 0 0 2 0 0 0 2.1235 -4.1769 1.9555 H 0 0 0 0 0 0 3.3923 -5.2571 0.5516 C 0 0 1 0 0 0 3.0281 -6.2758 0.6961 H 0 0 0 0 0 0 3.9102 -5.1032 -0.8940 C 0 0 2 0 0 0 4.8048 -5.7110 -1.0391 H 0 0 0 0 0 0 4.1957 -3.6267 -1.2212 C 0 0 2 0 0 0 4.9710 -3.2460 -0.5530 H 0 0 0 0 0 0 2.9819 -2.9182 -0.9992 O 0 0 0 0 0 0 4.6585 -3.3750 -2.6640 C 0 0 0 0 0 0 2.9295 -5.5242 -1.8215 O 0 0 0 0 0 0 4.4630 -5.0899 1.4612 O 0 0 0 0 0 0 1.0280 -4.6848 0.3404 O 0 0 0 0 0 0 3.5919 2.1822 -0.8959 N 0 3 0 0 0 0 4.6788 1.6128 -0.8739 O 0 0 0 0 0 0 3.4499 3.3606 -1.2075 O 0 5 0 0 0 0 -1.3305 -1.6789 -0.1540 H 0 0 0 0 0 0 -1.0840 -1.2674 1.5504 H 0 0 0 0 0 0 -2.0586 -0.2209 0.5196 H 0 0 0 0 0 0 -0.9958 1.7625 -0.1865 H 0 0 0 0 0 0 1.0115 3.0604 -0.7977 H 0 0 0 0 0 0 3.4710 -0.4125 -0.1761 H 0 0 0 0 0 0 0.5835 -2.5543 0.5211 H 0 0 0 0 0 0 4.8772 -2.3178 -2.8155 H 0 0 0 0 0 0 5.5675 -3.9351 -2.8843 H 0 0 0 0 0 0 3.9047 -3.6590 -3.3979 H 0 0 0 0 0 0 2.6482 -4.7293 -2.2594 H 0 0 0 0 0 0 4.1761 -5.3891 2.3119 H 0 0 0 0 0 0 1.2096 -4.9196 -0.5624 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 22 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC01233816 > 9_R_19_8_11_10 > 11_S_23_9_13_12 > 13_R_22_11_15_14 > 15_S_21_13_17_16 > 17_R_19_15_20_18 > 6.17448 > 6.61149e-05 > 1 > 9_R_19_8_11_10 > 11_S_23_9_13_12 > 13_R_22_11_15_14 > 15_S_21_13_17_16 > 17_R_19_15_20_18 > 9_R_19_8_11_10 > 11_S_23_9_13_12 > 13_R_22_11_15_14 > 15_S_21_13_17_16 > 17_R_19_15_20_18 > ZINC01233816-531 $$$$ ZINC01236368 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.2006 2.0222 0.5506 C 0 0 0 0 0 0 0.0513 1.1921 0.1009 C 0 0 0 0 0 0 0.1019 -0.0360 0.1033 O 0 0 0 0 0 0 -1.0430 1.8681 -0.3003 N 0 0 0 0 0 0 -1.8337 1.3287 -0.6049 H 0 0 0 0 0 0 -1.1775 3.2102 -0.3313 C 0 0 0 0 0 0 -2.2345 3.7192 -0.6948 O 0 0 0 0 0 0 -0.0741 3.9107 0.0801 N 0 0 0 0 0 0 1.1032 3.3128 0.5287 N 0 0 0 0 0 0 -0.0851 5.3678 0.0583 C 0 0 2 0 0 0 -1.1094 5.7379 -0.0434 H 0 0 0 0 0 0 0.8124 5.8766 -1.1018 C 0 0 2 0 0 0 1.7871 5.3891 -1.0513 H 0 0 0 0 0 0 0.9683 7.4074 -1.0138 C 0 0 2 0 0 0 1.7628 7.7294 -1.6898 H 0 0 0 0 0 0 1.2968 7.8907 0.4072 C 0 0 2 0 0 0 2.3314 7.6358 0.6443 H 0 0 0 0 0 0 0.3666 7.2322 1.4404 C 0 0 0 0 0 0 0.4185 5.8220 1.2867 O 0 0 0 0 0 0 1.1329 9.3021 0.4312 O 0 0 0 0 0 0 -0.2243 8.0556 -1.4321 O 0 0 0 0 0 0 0.2099 5.6740 -2.3604 O 0 0 0 0 0 0 2.1135 1.5362 0.8950 H 0 0 0 0 0 0 0.6824 7.4875 2.4522 H 0 0 0 0 0 0 -0.6620 7.5816 1.3319 H 0 0 0 0 0 0 1.3980 9.6206 1.2828 H 0 0 0 0 0 0 -0.1418 8.9285 -1.0545 H 0 0 0 0 0 0 -0.3476 6.4441 -2.4614 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 25 1 0 0 0 20 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 M END > ZINC01236368 > 10_S_19_8_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_20_14_18_17 > 20.9086 > 0.000100022 > 1 > 10_S_19_8_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_20_14_18_17 > 10_S_19_8_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_20_14_18_17 > ZINC01236368-532 $$$$ ZINC01236371 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.0418 1.1217 -0.1411 C 0 0 0 0 0 0 -1.3210 1.8438 0.0862 C 0 0 0 0 0 0 -2.3958 1.2509 0.1525 O 0 0 0 0 0 0 -1.2258 3.1801 0.2273 N 0 0 0 0 0 0 -2.0743 3.6864 0.4069 H 0 0 0 0 0 0 -0.0883 3.9032 0.1636 C 0 0 0 0 0 0 -0.1147 5.1168 0.3586 O 0 0 0 0 0 0 1.0431 3.1837 -0.1152 N 0 0 0 0 0 0 1.0625 1.7921 -0.2154 N 0 0 0 0 0 0 2.3344 3.8693 -0.1427 C 0 0 2 0 0 0 2.1652 4.9062 -0.4462 H 0 0 0 0 0 0 3.3433 3.2194 -1.1247 C 0 0 2 0 0 0 3.5172 2.1783 -0.8474 H 0 0 0 0 0 0 4.6515 4.0092 -1.0147 C 0 0 0 0 0 0 5.1495 4.0209 0.4359 C 0 0 1 0 0 0 6.0030 4.6958 0.5203 H 0 0 0 0 0 0 4.0305 4.5556 1.3640 C 0 0 2 0 0 0 4.3102 4.4327 2.4117 H 0 0 0 0 0 0 2.8493 3.8330 1.1656 O 0 0 0 0 0 0 3.8429 5.9357 1.1682 O 0 0 0 0 0 0 5.6004 2.7399 0.8284 O 0 0 0 0 0 0 2.8981 3.3037 -2.4678 O 0 0 0 0 0 0 -0.0448 0.0361 -0.2376 H 0 0 0 0 0 0 5.4156 3.5846 -1.6657 H 0 0 0 0 0 0 4.4939 5.0354 -1.3506 H 0 0 0 0 0 0 3.1343 6.2100 1.7326 H 0 0 0 0 0 0 5.7865 2.7547 1.7549 H 0 0 0 0 0 0 3.4473 2.7432 -2.9940 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 M END > ZINC01236371 > 10_S_19_8_12_11 > 12_S_22_10_14_13 > 15_S_21_17_14_16 > 17_S_19_20_15_18 > 11.2906 > 0.000123649 > 1 > 10_S_19_8_12_11 > 12_S_22_10_14_13 > 15_S_21_17_14_16 > 17_S_19_20_15_18 > 10_S_19_8_12_11 > 12_S_22_10_14_13 > 15_S_21_17_14_16 > 17_S_19_20_15_18 > ZINC01236371-533 $$$$ ZINC01238591 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.7116 -1.1816 -2.0312 C 0 0 0 0 0 0 -1.3411 -0.6243 -2.4626 C 0 0 0 0 0 0 -0.3788 -1.7770 -2.7781 C 0 0 0 0 0 0 -1.4316 0.3712 -3.6076 C 0 0 0 0 0 0 -0.5278 1.2623 -4.1625 C 0 0 0 0 0 0 -1.2431 1.7682 -5.2489 N 0 0 0 0 0 0 -2.4800 1.2441 -5.3354 N 0 0 0 0 0 0 -2.5975 0.3943 -4.3759 N 0 0 0 0 0 0 -0.8540 2.6970 -6.2365 C 0 0 0 0 0 0 -1.1078 4.0944 -6.1285 C 0 0 0 0 0 0 -0.6806 4.7162 -7.1953 N 0 0 0 0 0 0 -0.1395 3.7007 -8.0026 O 0 0 0 0 0 0 -0.2669 2.4460 -7.3814 N 0 0 0 0 0 0 -1.7184 4.7792 -5.0687 N 0 0 0 0 0 0 0.9157 1.6606 -3.8957 C 0 0 0 0 0 0 1.8672 0.9215 -4.8495 C 0 0 0 0 0 0 1.4160 1.5024 -2.4530 C 0 0 0 0 0 0 1.1020 3.0388 -4.1394 O 0 0 0 0 0 0 -0.8979 0.0904 -1.3373 O 0 0 0 0 0 0 -3.1669 -1.7669 -2.8311 H 0 0 0 0 0 0 -2.6215 -1.8369 -1.1642 H 0 0 0 0 0 0 -3.4114 -0.3856 -1.7741 H 0 0 0 0 0 0 0.6208 -1.4227 -3.0197 H 0 0 0 0 0 0 -0.2899 -2.4616 -1.9345 H 0 0 0 0 0 0 -0.7338 -2.3502 -3.6350 H 0 0 0 0 0 0 -1.6565 4.3237 -4.1695 H 0 0 0 0 0 0 -1.5715 5.7758 -5.0515 H 0 0 0 0 0 0 2.9089 1.1986 -4.6853 H 0 0 0 0 0 0 1.7946 -0.1577 -4.7137 H 0 0 0 0 0 0 1.6386 1.1271 -5.8950 H 0 0 0 0 0 0 0.7855 2.0462 -1.7489 H 0 0 0 0 0 0 1.4539 0.4604 -2.1433 H 0 0 0 0 0 0 2.4307 1.8831 -2.3319 H 0 0 0 0 0 0 2.0097 3.2548 -3.9808 H 0 0 0 0 0 0 -1.4905 0.8185 -1.2217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC01238591 > -20.0564 > 0.000134541 > 1 > ZINC01238591-534 $$$$ ZINC01245602 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.7342 3.5076 -1.9828 C 0 0 0 0 0 0 -0.6024 2.8593 -0.6335 C 0 0 0 0 0 0 -1.6245 2.3480 0.2266 C 0 0 0 0 0 0 -0.9291 1.8823 1.3076 C 0 0 0 0 0 0 0.4078 2.1148 1.0742 N 0 0 0 0 0 0 0.6083 2.7127 -0.1141 N 0 0 0 0 0 0 1.5469 1.8078 1.9107 C 0 0 0 0 0 0 -3.0774 2.3061 0.0480 C 0 0 0 0 0 0 -3.6384 2.7706 -1.0090 N 0 0 0 0 0 0 -4.9858 2.6873 -1.0830 N 0 0 0 0 0 0 -5.7128 3.1707 -2.1065 C 0 0 0 0 0 0 -5.2028 3.7050 -3.0913 O 0 0 0 0 0 0 -7.2370 3.0011 -2.0562 C 0 0 0 0 0 0 -7.8069 3.2592 -0.7437 N 0 0 3 0 0 0 -8.5412 4.3539 -0.4551 N 0 0 0 0 0 0 -8.8215 4.1002 0.8062 C 0 0 0 0 0 0 -8.3054 2.9366 1.2834 N 0 0 0 0 0 0 -7.6776 2.3958 0.2907 N 0 0 0 0 0 0 -9.5767 4.9528 1.6032 N 0 0 0 0 0 0 -1.2047 2.8306 -2.6955 H 0 0 0 0 0 0 -1.3499 4.4051 -1.9248 H 0 0 0 0 0 0 0.2353 3.7961 -2.3894 H 0 0 0 0 0 0 -1.2712 1.4088 2.2158 H 0 0 0 0 0 0 2.0799 2.7269 2.1554 H 0 0 0 0 0 0 1.2203 1.3284 2.8334 H 0 0 0 0 0 0 2.2213 1.1361 1.3788 H 0 0 0 0 0 0 -3.6758 1.8652 0.8471 H 0 0 0 0 0 0 -5.4465 2.2542 -0.2933 H 0 0 0 0 0 0 -7.6979 3.6744 -2.7799 H 0 0 0 0 0 0 -7.4935 1.9854 -2.3564 H 0 0 0 0 0 0 -9.7780 5.8778 1.2590 H 0 0 0 0 0 0 -9.6023 4.7803 2.5954 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC01245602 > -34.1675 > 8.65044e-05 > 1 > ZINC01245602-535 $$$$ ZINC01279960 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.3201 1.4629 -0.3948 C 0 0 0 0 0 0 0.2358 0.0195 0.0890 C 0 0 0 0 0 0 0.3246 -0.2066 1.2926 O 0 0 0 0 0 0 0.1043 -0.9091 -0.8737 N 0 0 0 0 0 0 -0.0459 -2.3097 -0.7716 C 0 0 0 0 0 0 -0.4765 -2.9239 0.3202 N 0 0 0 0 0 0 -0.6037 -4.2513 0.2991 C 0 0 0 0 0 0 -1.0255 -5.0804 1.2607 N 0 0 0 0 0 0 -1.0131 -6.3656 0.7490 N 0 0 0 0 0 0 -0.5551 -6.3040 -0.4981 C 0 0 0 0 0 0 -0.3141 -4.9938 -0.8495 N 0 0 0 0 0 0 0.0729 -4.3021 -1.9586 C 0 0 0 0 0 0 0.2232 -3.0095 -1.9203 N 0 0 0 0 0 0 0.3739 -4.9748 -3.1660 N 0 0 0 0 0 0 -0.1055 -4.7178 -4.3909 C 0 0 0 0 0 0 -0.9511 -3.8610 -4.6377 O 0 0 0 0 0 0 0.4191 -5.6023 -5.5147 C 0 0 0 0 0 0 -0.4564 -7.4899 -1.2729 N 0 0 0 0 0 0 0.5937 -7.9226 -1.9829 C 0 0 0 0 0 0 1.5574 -7.2170 -2.2730 O 0 0 0 0 0 0 0.5196 -9.3504 -2.5046 C 0 0 0 0 0 0 1.2061 1.6107 -1.0122 H 0 0 0 0 0 0 -0.5644 1.7277 -0.9741 H 0 0 0 0 0 0 0.3827 2.1436 0.4551 H 0 0 0 0 0 0 0.1481 -0.5756 -1.8213 H 0 0 0 0 0 0 0.9633 -5.7985 -3.0556 H 0 0 0 0 0 0 0.1680 -6.6468 -5.3308 H 0 0 0 0 0 0 -0.0210 -5.3078 -6.4680 H 0 0 0 0 0 0 1.5022 -5.5112 -5.5982 H 0 0 0 0 0 0 -1.1383 -8.1969 -1.0390 H 0 0 0 0 0 0 1.4239 -9.6006 -3.0606 H 0 0 0 0 0 0 0.4262 -10.0561 -1.6787 H 0 0 0 0 0 0 -0.3340 -9.4739 -3.1712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC01279960 > -82.6034 > 0.000137275 > 1 > ZINC01279960-536 $$$$ ZINC01281152 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.3359 -5.5308 -1.5024 C 0 0 0 0 0 0 1.9751 -4.8254 -1.4608 C 0 0 0 0 0 0 1.3451 -4.8391 -0.0606 C 0 0 0 0 0 0 0.0004 -4.1381 -0.0380 C 0 0 0 0 0 0 -1.1693 -4.8209 -0.0184 C 0 0 0 0 0 0 -2.4400 -4.1011 0.0132 C 0 0 0 0 0 0 -3.5438 -4.6384 0.0278 O 0 0 0 0 0 0 -2.3289 -2.7574 0.0261 N 0 0 0 0 0 0 -3.1971 -2.2501 0.0475 H 0 0 0 0 0 0 -1.1069 -2.0886 0.0129 C 0 0 0 0 0 0 0.0145 -2.7374 -0.0153 N 0 0 0 0 0 0 -1.2052 -0.7129 0.0319 N 0 0 0 0 0 0 -0.0460 0.0628 0.0116 N 0 0 0 0 0 0 -0.1082 1.4453 0.0170 C 0 0 0 0 0 0 1.2217 2.1086 -0.0111 C 0 0 0 0 0 0 1.2024 3.4036 -0.0069 N 0 0 0 0 0 0 -0.0187 4.0607 0.0226 N 0 0 0 0 0 0 0.0313 5.0703 0.0245 H 0 0 0 0 0 0 -1.2416 3.4585 0.0484 C 0 0 0 0 0 0 -2.2591 4.1438 0.0734 O 0 0 0 0 0 0 -1.2595 2.0517 0.0447 N 0 0 0 0 0 0 2.4950 1.3074 -0.0423 C 0 0 0 0 0 0 3.7573 -5.5038 -2.5076 H 0 0 0 0 0 0 4.0494 -5.0525 -0.8307 H 0 0 0 0 0 0 3.2477 -6.5771 -1.2083 H 0 0 0 0 0 0 1.2979 -5.3038 -2.1698 H 0 0 0 0 0 0 2.0922 -3.7946 -1.7979 H 0 0 0 0 0 0 2.0074 -4.3483 0.6539 H 0 0 0 0 0 0 1.2266 -5.8663 0.2875 H 0 0 0 0 0 0 -1.1783 -5.9006 -0.0293 H 0 0 0 0 0 0 -2.0622 -0.1692 0.0531 H 0 0 0 0 0 0 0.8172 -0.4682 -0.0115 H 0 0 0 0 0 0 2.5415 0.6791 -0.9320 H 0 0 0 0 0 0 3.3645 1.9650 -0.0603 H 0 0 0 0 0 0 2.5818 0.6743 0.8410 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC01281152 > -33.4489 > 6.88591e-05 > 1 > ZINC01281152-537 $$$$ ZINC01281152 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.3444 -5.5348 -1.4345 C 0 0 0 0 0 0 1.9533 -4.8862 -1.4561 C 0 0 0 0 0 0 1.4598 -4.4780 -0.0596 C 0 0 0 0 0 0 0.0827 -3.8446 -0.1061 C 0 0 0 0 0 0 -1.0707 -4.5707 0.2272 C 0 0 0 0 0 0 -2.2841 -3.8799 0.1272 C 0 0 0 0 0 0 -3.4504 -4.5061 0.4359 O 0 0 0 0 0 0 -2.3364 -2.6031 -0.2687 N 0 0 0 0 0 0 -3.3283 -5.4021 0.6953 H 0 0 0 0 0 0 -1.1926 -2.0249 -0.5710 C 0 0 0 0 0 0 0.0252 -2.5629 -0.5041 N 0 0 0 0 0 0 -1.2623 -0.7158 -0.9685 N 0 0 0 0 0 0 -0.1067 0.0385 -0.7386 N 0 0 0 0 0 0 -0.1561 1.3381 -0.2657 C 0 0 0 0 0 0 1.1792 1.8940 0.0800 C 0 0 0 0 0 0 1.1845 3.1093 0.5283 N 0 0 0 0 0 0 -0.0188 3.7877 0.6492 N 0 0 0 0 0 0 0.0476 4.7322 1.0018 H 0 0 0 0 0 0 -1.2466 3.2861 0.3331 C 0 0 0 0 0 0 -2.2454 3.9832 0.4828 O 0 0 0 0 0 0 -1.2895 1.9681 -0.1557 N 0 0 0 0 0 0 2.4326 1.0781 -0.0865 C 0 0 0 0 0 0 3.6606 -5.8081 -2.4418 H 0 0 0 0 0 0 4.0925 -4.8536 -1.0276 H 0 0 0 0 0 0 3.3507 -6.4416 -0.8288 H 0 0 0 0 0 0 1.2376 -5.5762 -1.9047 H 0 0 0 0 0 0 1.9735 -4.0066 -2.1014 H 0 0 0 0 0 0 2.1552 -3.7692 0.3917 H 0 0 0 0 0 0 1.4348 -5.3462 0.5996 H 0 0 0 0 0 0 -1.0110 -5.6025 0.5379 H 0 0 0 0 0 0 -2.1525 -0.2658 -0.7968 H 0 0 0 0 0 0 0.7056 -0.5636 -0.6395 H 0 0 0 0 0 0 2.5644 0.7717 -1.1245 H 0 0 0 0 0 0 3.3114 1.6568 0.1990 H 0 0 0 0 0 0 2.4063 0.1878 0.5420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 30 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC01281152 > -143.242 > 7.52572e-05 > 1 > ZINC01281152-538 $$$$ ZINC01281152 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.4079 -3.6411 -3.1013 C 0 0 0 0 0 0 1.4196 -3.1880 -2.0212 C 0 0 0 0 0 0 0.9714 -4.3466 -1.1076 C 0 0 0 0 0 0 -0.0477 -3.9722 -0.0371 C 0 0 0 0 0 0 -0.6676 -4.8847 0.7385 C 0 0 0 0 0 0 -1.6524 -4.4425 1.7323 C 0 0 0 0 0 0 -2.2186 -5.2473 2.4649 O 0 0 0 0 0 0 -1.9219 -3.0669 1.8175 N 0 0 0 0 0 0 0.0486 -1.9391 -0.5245 H 0 0 0 0 0 0 -1.2899 -2.2496 1.0431 C 0 0 0 0 0 0 -0.3456 -2.6296 0.1110 N 0 0 0 0 0 0 -1.5320 -0.8967 1.1125 N 0 0 0 0 0 0 -0.4746 0.0433 1.2296 N 0 0 0 0 0 0 0.2641 0.5261 0.1539 C 0 0 0 0 0 0 1.2461 1.5774 0.5335 C 0 0 0 0 0 0 1.9697 2.0466 -0.4322 N 0 0 0 0 0 0 1.7877 1.5539 -1.7149 N 0 0 0 0 0 0 2.3804 1.9621 -2.4254 H 0 0 0 0 0 0 0.8968 0.5872 -2.0715 C 0 0 0 0 0 0 0.8332 0.2124 -3.2376 O 0 0 0 0 0 0 0.0930 0.0556 -1.0474 N 0 0 0 0 0 0 1.3782 2.0517 1.9555 C 0 0 0 0 0 0 2.7045 -2.8012 -3.7307 H 0 0 0 0 0 0 3.3125 -4.0612 -2.6607 H 0 0 0 0 0 0 1.9662 -4.3990 -3.7492 H 0 0 0 0 0 0 0.5518 -2.7388 -2.5078 H 0 0 0 0 0 0 1.8906 -2.4031 -1.4277 H 0 0 0 0 0 0 1.8399 -4.7840 -0.6128 H 0 0 0 0 0 0 0.5366 -5.1379 -1.7207 H 0 0 0 0 0 0 -0.4583 -5.9391 0.6387 H 0 0 0 0 0 0 -2.3990 -0.6447 1.5692 H 0 0 0 0 0 0 -0.2303 0.3012 2.1756 H 0 0 0 0 0 0 1.6925 1.2412 2.6133 H 0 0 0 0 0 0 2.1283 2.8399 2.0298 H 0 0 0 0 0 0 0.4378 2.4636 2.3223 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 30 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC01281152 > -41.453 > 6.77985e-05 > 1 > ZINC01281152-539 $$$$ ZINC01282797 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -8.6153 -1.6894 0.2414 C 0 0 0 0 0 0 -7.2851 -0.9721 0.1762 C 0 0 0 0 0 0 -7.0723 -0.0218 -0.9847 C 0 0 0 0 0 0 -7.9179 0.1805 -1.8550 O 0 0 0 0 0 0 -5.8699 0.5804 -0.9784 N 0 0 0 0 0 0 -5.6858 1.2272 -1.7253 H 0 0 0 0 0 0 -4.8967 0.3650 -0.0035 C 0 0 0 0 0 0 -5.0871 -0.4554 0.9923 N 0 0 0 0 0 0 -6.3836 -1.1673 1.0687 N 0 0 0 0 0 0 -3.4279 1.3585 -0.3632 S 0 0 0 0 0 0 -2.4055 0.9581 1.0862 C 0 0 0 0 0 0 -1.0302 1.6171 1.0523 C 0 0 0 0 0 0 -0.6512 2.2581 2.0278 O 0 0 0 0 0 0 -0.3136 1.4319 -0.0722 N 0 0 0 0 0 0 0.9652 1.9720 -0.2698 N 0 0 0 0 0 0 1.7551 2.7173 0.5260 C 0 0 0 0 0 0 2.9174 3.0251 -0.0603 N 0 0 0 0 0 0 2.8729 2.4365 -1.3219 N 0 0 0 0 0 0 1.6885 1.8259 -1.3852 C 0 0 0 0 0 0 -8.7602 -2.2931 -0.6544 H 0 0 0 0 0 0 -8.6606 -2.3433 1.1123 H 0 0 0 0 0 0 -9.4282 -0.9663 0.3075 H 0 0 0 0 0 0 -2.2762 -0.1224 1.1566 H 0 0 0 0 0 0 -2.9337 1.2717 1.9880 H 0 0 0 0 0 0 -0.6569 0.9115 -0.8640 H 0 0 0 0 0 0 1.5218 3.0502 1.5260 H 0 0 0 0 0 0 1.3612 1.2743 -2.2546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 27 1 0 0 0 M END > ZINC01282797 > 2.05718 > 0.000159135 > 1 > ZINC01282797-540 $$$$ ZINC01282797 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -8.5995 -1.3008 0.5736 C 0 0 0 0 0 0 -7.2252 -0.7697 0.2216 C 0 0 0 0 0 0 -6.8672 -0.3990 -1.0954 C 0 0 0 0 0 0 -7.7528 -0.5024 -2.1276 O 0 0 0 0 0 0 -5.6335 0.0675 -1.3567 N 0 0 0 0 0 0 -8.5930 -0.8368 -1.8613 H 0 0 0 0 0 0 -4.8214 0.1423 -0.3042 C 0 0 0 0 0 0 -5.1043 -0.1937 0.9631 N 0 0 0 0 0 0 -6.3322 -0.6600 1.2341 N 0 0 0 0 0 0 -3.1896 0.7601 -0.6549 S 0 0 0 0 0 0 -2.4076 0.7115 0.9947 C 0 0 0 0 0 0 -0.9586 1.1944 1.0303 C 0 0 0 0 0 0 -0.3632 1.1920 2.1036 O 0 0 0 0 0 0 -0.4259 1.5960 -0.1382 N 0 0 0 0 0 0 0.8868 2.0655 -0.2751 N 0 0 0 0 0 0 1.8756 2.2293 0.6229 C 0 0 0 0 0 0 2.9914 2.7122 0.0646 N 0 0 0 0 0 0 2.6994 2.8701 -1.2885 N 0 0 0 0 0 0 1.4341 2.4688 -1.4264 C 0 0 0 0 0 0 -8.8054 -2.2167 0.0196 H 0 0 0 0 0 0 -8.6724 -1.5274 1.6382 H 0 0 0 0 0 0 -9.3644 -0.5623 0.3334 H 0 0 0 0 0 0 -2.4350 -0.3104 1.3746 H 0 0 0 0 0 0 -2.9877 1.3252 1.6848 H 0 0 0 0 0 0 -0.9532 1.5811 -0.9994 H 0 0 0 0 0 0 1.8202 2.0104 1.6785 H 0 0 0 0 0 0 0.9176 2.4742 -2.3753 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 5 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 5 7 2 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 27 1 0 0 0 M END > ZINC01282797 > -29.1105 > 0.000110337 > 1 > ZINC01282797-541 $$$$ ZINC01282797 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -8.5995 -1.3008 0.5736 C 0 0 0 0 0 0 -7.2252 -0.7697 0.2216 C 0 0 0 0 0 0 -6.8672 -0.3990 -1.0954 C 0 0 0 0 0 0 -7.7528 -0.5024 -2.1276 O 0 0 0 0 0 0 -5.6335 0.0675 -1.3567 N 0 0 0 0 0 0 -8.5930 -0.8368 -1.8613 H 0 0 0 0 0 0 -4.8214 0.1423 -0.3042 C 0 0 0 0 0 0 -5.1043 -0.1937 0.9631 N 0 0 0 0 0 0 -6.3322 -0.6600 1.2341 N 0 0 0 0 0 0 -3.1896 0.7601 -0.6549 S 0 0 0 0 0 0 -2.4076 0.7115 0.9947 C 0 0 0 0 0 0 -0.9586 1.1944 1.0303 C 0 0 0 0 0 0 -0.3632 1.1920 2.1036 O 0 0 0 0 0 0 -0.4259 1.5960 -0.1382 N 0 0 0 0 0 0 0.8868 2.0655 -0.2751 N 0 0 0 0 0 0 1.8756 2.2293 0.6229 C 0 0 0 0 0 0 2.9914 2.7122 0.0646 N 0 0 0 0 0 0 2.6994 2.8701 -1.2885 N 0 0 0 0 0 0 1.4341 2.4688 -1.4264 C 0 0 0 0 0 0 -8.8054 -2.2167 0.0196 H 0 0 0 0 0 0 -8.6724 -1.5274 1.6382 H 0 0 0 0 0 0 -9.3644 -0.5623 0.3334 H 0 0 0 0 0 0 -2.4350 -0.3104 1.3746 H 0 0 0 0 0 0 -2.9877 1.3252 1.6848 H 0 0 0 0 0 0 -0.9532 1.5811 -0.9994 H 0 0 0 0 0 0 1.8202 2.0104 1.6785 H 0 0 0 0 0 0 0.9176 2.4742 -2.3753 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 5 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 5 7 2 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 27 1 0 0 0 M END > ZINC01282797 > -29.1105 > 0.000110337 > 1 > ZINC01282797-542 $$$$ ZINC01292908 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.6148 7.2944 1.4973 C 0 0 0 0 0 0 -0.6736 7.9301 2.7510 C 0 0 0 0 0 0 -0.7716 7.1577 3.9239 C 0 0 0 0 0 0 -0.8092 5.7505 3.8698 C 0 0 0 0 0 0 -0.7407 5.1191 2.6054 C 0 0 0 0 0 0 -0.6502 5.8886 1.4214 C 0 0 0 0 0 0 -0.7815 3.7097 2.6128 C 0 0 0 0 0 0 -0.8644 3.0232 3.7607 N 0 0 0 0 0 0 -0.9360 3.7210 4.8844 C 0 0 0 0 0 0 -0.9058 5.0416 5.0034 N 0 0 0 0 0 0 -0.7030 3.0140 1.4634 N 0 0 0 0 0 0 -0.8033 1.5700 1.3034 C 0 0 2 0 0 0 -0.3642 1.0801 2.1742 H 0 0 0 0 0 0 -0.0341 1.1448 0.0406 C 0 0 1 0 0 0 0.0794 0.0588 0.0414 H 0 0 0 0 0 0 -0.7474 1.5934 -1.2450 C 0 0 2 0 0 0 -0.7384 2.6826 -1.3193 H 0 0 0 0 0 0 -2.2146 1.1073 -1.2266 C 0 0 1 0 0 0 -2.2420 0.0159 -1.2582 H 0 0 0 0 0 0 -2.8110 1.5883 -0.0240 O 0 0 0 0 0 0 -2.2645 1.0666 1.1456 C 0 0 2 0 0 0 -2.2926 -0.0246 1.0921 H 0 0 0 0 0 0 -3.0502 1.4211 2.2530 O 0 0 0 0 0 0 -3.0621 1.6916 -2.3713 C 0 0 0 0 0 0 -4.2043 0.8845 -2.5863 O 0 0 0 0 0 0 0.0018 1.0447 -2.3212 O 0 0 0 0 0 0 1.2476 1.7467 0.0058 O 0 0 0 0 0 0 -0.5459 7.8858 0.5939 H 0 0 0 0 0 0 -0.6474 9.0084 2.8139 H 0 0 0 0 0 0 -0.8215 7.6350 4.8900 H 0 0 0 0 0 0 -0.6177 5.4077 0.4557 H 0 0 0 0 0 0 -1.0110 3.1539 5.8004 H 0 0 0 0 0 0 -0.0022 3.3777 0.8368 H 0 0 0 0 0 0 -3.9521 1.2817 2.0154 H 0 0 0 0 0 0 -3.3542 2.7194 -2.1493 H 0 0 0 0 0 0 -2.4957 1.7133 -3.3024 H 0 0 0 0 0 0 -4.8558 1.3880 -3.0514 H 0 0 0 0 0 0 -0.4436 1.2300 -3.1343 H 0 0 0 0 0 0 1.5865 1.5311 -0.8555 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 34 1 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 27 39 1 0 0 0 M END > ZINC01292908 > 12_R_11_21_14_13 > 14_S_27_16_12_15 > 16_R_26_18_14_17 > 18_S_20_16_24_19 > 21_S_20_23_12_22 > -79.2384 > 8.05538e-05 > 1 > 12_R_11_21_14_13 > 14_S_27_16_12_15 > 16_R_26_18_14_17 > 18_S_20_16_24_19 > 21_S_20_23_12_22 > 12_R_11_21_14_13 > 14_S_27_16_12_15 > 16_R_26_18_14_17 > 18_S_20_16_24_19 > 21_S_20_23_12_22 > ZINC01292908-543 $$$$ ZINC01303449 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.9532 1.2613 -8.0863 C 0 0 0 0 0 0 2.0849 1.7170 -7.3582 O 0 0 0 0 0 0 2.2256 1.0921 -6.1454 C 0 0 0 0 0 0 2.9263 -0.1268 -6.0520 C 0 0 0 0 0 0 3.0507 -0.7778 -4.8119 C 0 0 0 0 0 0 2.4880 -0.2044 -3.6498 C 0 0 0 0 0 0 1.7916 1.0235 -3.7417 C 0 0 0 0 0 0 1.6713 1.6758 -4.9890 C 0 0 0 0 0 0 1.0268 2.8723 -5.1132 O 0 0 0 0 0 0 1.1854 1.5975 -2.4785 C 0 0 2 0 0 0 1.1053 2.6823 -2.5659 H 0 0 0 0 0 0 2.1065 1.2416 -1.2960 C 0 0 1 0 0 0 3.0806 1.7147 -1.4277 H 0 0 0 0 0 0 1.4545 1.7477 -0.0035 C 0 0 1 0 0 0 1.3723 2.8342 -0.0731 H 0 0 0 0 0 0 0.0507 1.1635 0.1687 C 0 0 2 0 0 0 0.1074 0.0797 0.2907 H 0 0 0 0 0 0 -0.7885 1.5145 -1.0860 C 0 0 1 0 0 0 -0.9206 2.5967 -1.1530 H 0 0 0 0 0 0 -0.1129 1.0404 -2.2506 O 0 0 0 0 0 0 -2.1542 0.8145 -1.1122 C 0 0 0 0 0 0 -2.8869 1.3228 -2.2053 O 0 0 0 0 0 0 -0.4750 1.7442 1.3541 O 0 0 0 0 0 0 2.2267 1.4808 1.1479 O 0 0 0 0 0 0 2.2943 -0.1747 -1.2445 O 0 0 0 0 0 0 2.6165 -0.9084 -2.3396 C 0 0 0 0 0 0 2.9687 -2.0815 -2.2441 O 0 0 0 0 0 0 3.4877 -0.6640 -7.1710 O 0 0 0 0 0 0 1.0217 0.1952 -8.3081 H 0 0 0 0 0 0 0.0286 1.4401 -7.5351 H 0 0 0 0 0 0 0.8864 1.7961 -9.0338 H 0 0 0 0 0 0 3.5842 -1.7169 -4.7524 H 0 0 0 0 0 0 1.1107 3.1907 -6.0020 H 0 0 0 0 0 0 -2.0411 -0.2669 -1.2040 H 0 0 0 0 0 0 -2.7148 1.0118 -0.1981 H 0 0 0 0 0 0 -2.3227 1.2629 -2.9661 H 0 0 0 0 0 0 -1.3164 1.3543 1.5430 H 0 0 0 0 0 0 1.6304 1.6223 1.8744 H 0 0 0 0 0 0 3.4250 -0.0598 -7.8969 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 26 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 39 1 0 0 0 M END > ZINC01303449 > 10_R_20_12_7_11 > 12_S_25_14_10_13 > 14_S_24_16_12_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 22.0935 > 8.7006e-05 > 1 > 10_R_20_12_7_11 > 12_S_25_14_10_13 > 14_S_24_16_12_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 10_R_20_12_7_11 > 12_S_25_14_10_13 > 14_S_24_16_12_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC01303449-544 $$$$ ZINC01318743 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.0085 1.7021 -0.2768 C 0 0 0 0 0 0 -0.1384 1.0066 -0.1938 C 0 0 0 0 0 0 -1.4331 1.6738 0.0805 C 0 0 0 0 0 0 -2.4840 1.0441 0.1641 O 0 0 0 0 0 0 -1.3885 3.0379 0.2385 O 0 0 0 0 0 0 -0.2221 3.7712 0.1541 C 0 0 0 0 0 0 1.0182 3.1495 -0.0998 C 0 0 0 0 0 0 2.2022 3.9099 -0.1775 C 0 0 0 0 0 0 2.1577 5.3162 -0.0040 C 0 0 0 0 0 0 0.9114 5.9292 0.2361 C 0 0 0 0 0 0 -0.2697 5.1684 0.3208 C 0 0 0 0 0 0 0.8675 7.2818 0.3874 O 0 0 0 0 0 0 3.2545 6.1550 -0.0545 O 0 0 0 0 0 0 4.5247 5.5825 -0.1024 C 0 0 2 0 0 0 4.6473 4.8442 0.6929 H 0 0 0 0 0 0 5.5563 6.7179 0.0184 C 0 0 2 0 0 0 5.0642 7.6690 -0.1983 H 0 0 0 0 0 0 6.5458 6.3674 -1.0739 C 0 0 1 0 0 0 7.2512 5.6067 -0.7330 H 0 0 0 0 0 0 5.6137 5.7860 -2.1359 C 0 0 2 0 0 0 5.0202 6.5784 -2.5974 H 0 0 0 0 0 0 4.7801 4.9620 -1.3278 O 0 0 0 0 0 0 6.3319 4.9347 -3.1937 C 0 0 0 0 0 0 5.4514 4.6367 -4.2616 O 0 0 0 0 0 0 7.2293 7.5370 -1.4726 O 0 0 0 0 0 0 6.2208 6.7611 1.2663 O 0 0 0 0 0 0 1.9434 1.2015 -0.4810 H 0 0 0 0 0 0 -0.1472 -0.0647 -0.3274 H 0 0 0 0 0 0 3.1288 3.3976 -0.3856 H 0 0 0 0 0 0 -1.2140 5.6576 0.5092 H 0 0 0 0 0 0 1.7200 7.6478 0.1998 H 0 0 0 0 0 0 7.1780 5.4932 -3.5972 H 0 0 0 0 0 0 6.7269 4.0170 -2.7566 H 0 0 0 0 0 0 5.9166 4.1338 -4.9126 H 0 0 0 0 0 0 7.6239 7.8961 -0.6889 H 0 0 0 0 0 0 5.5889 7.0062 1.9271 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 M END > ZINC01318743 > 14_R_13_22_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_R_22_18_23_21 > 33.0755 > 0.0001321 > 1 > 14_R_13_22_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_R_22_18_23_21 > 14_R_13_22_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_R_22_18_23_21 > ZINC01318743-545 $$$$ ZINC01319657 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.2102 0.9616 -0.3393 C 0 0 0 0 0 0 -0.9635 1.5150 0.2086 C 0 0 0 0 0 0 -1.0620 2.9061 0.4089 C 0 0 0 0 0 0 0.0151 3.7477 0.0579 C 0 0 0 0 0 0 1.1909 3.1908 -0.4829 C 0 0 0 0 0 0 1.2884 1.7998 -0.6836 C 0 0 0 0 0 0 -0.0699 5.4971 0.2950 S 0 0 0 0 0 0 -1.8168 5.9796 0.2324 C 0 0 2 0 0 0 -2.2858 5.4759 -0.6144 H 0 0 0 0 0 0 -1.9578 7.5041 0.0853 C 0 0 2 0 0 0 -1.0967 8.0069 0.5318 H 0 0 0 0 0 0 -3.2048 7.7917 0.8895 C 0 0 1 0 0 0 -4.1018 7.5352 0.3216 H 0 0 0 0 0 0 -3.0155 6.8253 2.0576 C 0 0 2 0 0 0 -2.2084 7.1676 2.7093 H 0 0 0 0 0 0 -2.5775 5.6457 1.3941 O 0 0 0 0 0 0 -4.2987 6.5715 2.8694 C 0 0 1 0 0 0 -5.1058 6.2741 2.1973 H 0 0 0 0 0 0 -4.1152 5.5083 3.9617 C 0 0 0 0 0 0 -5.2868 5.5431 4.7439 O 0 0 0 0 0 0 -4.6718 7.7733 3.5293 O 0 0 0 0 0 0 -3.2329 9.1496 1.2807 O 0 0 0 0 0 0 -2.1392 7.9308 -1.2499 O 0 0 0 0 0 0 0.2851 -0.1060 -0.4906 H 0 0 0 0 0 0 -1.7882 0.8719 0.4802 H 0 0 0 0 0 0 -1.9643 3.3095 0.8417 H 0 0 0 0 0 0 2.0203 3.8313 -0.7451 H 0 0 0 0 0 0 2.1913 1.3764 -1.0994 H 0 0 0 0 0 0 -3.9629 4.5149 3.5375 H 0 0 0 0 0 0 -3.2539 5.7391 4.5903 H 0 0 0 0 0 0 -5.5029 6.4721 4.7755 H 0 0 0 0 0 0 -4.4094 8.4984 2.9665 H 0 0 0 0 0 0 -3.1212 9.6548 0.4839 H 0 0 0 0 0 0 -1.3709 7.6751 -1.7414 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC01319657 > 8_R_7_16_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_R_16_12_17_15 > 17_R_21_14_19_18 > 29.0837 > 0.000119554 > 1 > 8_R_7_16_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_R_16_12_17_15 > 17_R_21_14_19_18 > 8_R_7_16_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_R_16_12_17_15 > 17_R_21_14_19_18 > ZINC01319657-546 $$$$ ZINC01319731 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.2707 5.3133 -1.4568 C 0 0 0 0 0 0 -2.7961 3.8982 -1.2826 C 0 0 0 0 0 0 -3.9894 3.6326 -1.4077 O 0 0 0 0 0 0 -1.8305 3.0274 -0.9631 O 0 0 0 0 0 0 -2.1276 1.6385 -0.8189 C 0 0 1 0 0 0 -3.0013 1.3592 -1.4100 H 0 0 0 0 0 0 -0.9123 0.8344 -1.2439 C 0 0 0 0 0 0 -0.1155 0.6965 0.0626 C 0 0 2 0 0 0 0.1943 -0.3288 0.2830 H 0 0 0 0 0 0 -0.9232 1.1784 1.0969 O 0 0 0 0 0 0 -2.2726 1.2120 0.6492 C 0 0 1 0 0 0 -2.6732 0.1962 0.6701 H 0 0 0 0 0 0 -3.1314 2.1232 1.5416 C 0 0 0 0 0 0 -3.4882 1.4366 2.7266 O 0 0 0 0 0 0 1.1456 1.5221 0.0049 N 0 0 0 0 0 0 1.2198 2.7947 0.5510 C 0 0 0 0 0 0 2.3503 3.5331 0.4977 C 0 0 0 0 0 0 3.4828 2.9331 -0.1696 C 0 0 0 0 0 0 3.4010 1.7333 -0.6989 N 0 0 0 0 0 0 2.2647 0.9737 -0.6529 C 0 0 0 0 0 0 2.2141 -0.1367 -1.1752 O 0 0 0 0 0 0 4.6518 3.5748 -0.2773 N 0 0 0 0 0 0 -1.8900 5.6936 -0.5096 H 0 0 0 0 0 0 -1.4647 5.3279 -2.1901 H 0 0 0 0 0 0 -3.0669 5.9722 -1.8028 H 0 0 0 0 0 0 -0.3298 1.2959 -2.0422 H 0 0 0 0 0 0 -1.2070 -0.1643 -1.5669 H 0 0 0 0 0 0 -2.6043 3.0487 1.7762 H 0 0 0 0 0 0 -4.0535 2.3922 1.0248 H 0 0 0 0 0 0 -3.9602 2.0268 3.2946 H 0 0 0 0 0 0 0.3583 3.2267 1.0379 H 0 0 0 0 0 0 2.3677 4.5168 0.9428 H 0 0 0 0 0 0 5.3996 3.0929 -0.7540 H 0 0 0 0 0 0 4.7936 4.4899 0.1174 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC01319731 > 5_S_4_11_7_6 > 8_S_10_15_7_9 > 11_S_10_5_13_12 > -21.6615 > 0.000106631 > 1 > 5_S_4_11_7_6 > 8_S_10_15_7_9 > 11_S_10_5_13_12 > 5_S_4_11_7_6 > 8_S_10_15_7_9 > 11_S_10_5_13_12 > ZINC01319731-547 $$$$ ZINC01319803 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.5271 3.2106 -0.9149 C 0 0 0 0 0 0 -1.4225 2.4434 -1.0463 C 0 0 0 0 0 0 -1.2754 1.3573 -0.1015 C 0 0 0 0 0 0 -2.1883 1.1325 0.8161 N 0 0 0 0 0 0 -3.3181 1.8914 0.9488 C 0 0 0 0 0 0 -4.1703 1.6096 1.7812 O 0 0 0 0 0 0 -3.4671 3.0007 0.0906 N 0 0 0 0 0 0 -4.7466 3.8163 0.1896 C 0 0 1 0 0 0 -5.5372 3.1085 -0.0688 H 0 0 0 0 0 0 -4.9365 4.4864 1.5789 C 0 0 1 0 0 0 -4.2148 4.1086 2.3034 H 0 0 0 0 0 0 -4.7158 5.9796 1.2997 C 0 0 1 0 0 0 -4.0519 6.4149 2.0484 H 0 0 0 0 0 0 -4.0513 5.9840 -0.0845 C 0 0 1 0 0 0 -2.9872 5.7826 0.0542 H 0 0 0 0 0 0 -4.6735 4.8741 -0.7191 O 0 0 0 0 0 0 -4.2323 7.2494 -0.9372 C 0 0 0 0 0 0 -3.2406 7.2801 -1.9462 O 0 0 0 0 0 0 -5.9544 6.7042 1.3211 O 0 0 0 0 0 0 -6.2500 4.3599 2.0824 O 0 0 0 0 0 0 -0.2156 0.5385 -0.1344 N 0 0 0 0 0 0 -0.2528 2.7404 -2.2837 Cl 0 0 0 0 0 0 -2.6526 4.0062 -1.6344 H 0 0 0 0 0 0 -5.2312 7.2816 -1.3752 H 0 0 0 0 0 0 -4.1139 8.1429 -0.3235 H 0 0 0 0 0 0 -3.4739 7.9360 -2.5868 H 0 0 0 0 0 0 -5.7696 7.6263 1.4289 H 0 0 0 0 0 0 -6.6381 5.2009 1.8393 H 0 0 0 0 0 0 0.5020 0.6619 -0.8324 H 0 0 0 0 0 0 -0.1732 -0.2119 0.5381 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC01319803 > 8_R_16_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > 6.06329 > 7.97318e-05 > 1 > 8_R_16_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > 8_R_16_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > ZINC01319803-548 $$$$ ZINC01320046 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.7810 -1.6144 -6.4149 C 0 0 0 0 0 0 0.6890 -0.5791 -6.1999 C 0 0 0 0 0 0 -0.0412 -0.0983 -7.2245 C 0 0 0 0 0 0 -1.1090 0.9106 -7.0382 C 0 0 0 0 0 0 -1.7722 1.3384 -7.9795 O 0 0 0 0 0 0 -1.3169 1.3376 -5.7556 O 0 0 0 0 0 0 -0.5919 0.8725 -4.6794 C 0 0 0 0 0 0 0.4276 -0.0918 -4.8367 C 0 0 0 0 0 0 1.1423 -0.5369 -3.7035 C 0 0 0 0 0 0 0.8414 -0.0276 -2.4256 C 0 0 0 0 0 0 -0.1823 0.9376 -2.2591 C 0 0 0 0 0 0 -0.8853 1.3788 -3.3977 C 0 0 0 0 0 0 -0.5473 1.4951 -1.0512 O 0 0 0 0 0 0 -0.0051 0.9688 0.1200 C 0 0 2 0 0 0 -0.1375 -0.1145 0.1545 H 0 0 0 0 0 0 -0.7004 1.6604 1.3047 C 0 0 2 0 0 0 -1.1669 2.5834 0.9517 H 0 0 0 0 0 0 0.4658 1.9674 2.2203 C 0 0 1 0 0 0 0.7486 1.0864 2.8001 H 0 0 0 0 0 0 1.5535 2.3018 1.2005 C 0 0 2 0 0 0 1.3532 3.2684 0.7330 H 0 0 0 0 0 0 1.3570 1.2545 0.2558 O 0 0 0 0 0 0 2.9781 2.2383 1.7719 C 0 0 0 0 0 0 3.9018 2.7979 0.8562 O 0 0 0 0 0 0 0.1143 3.0339 3.0767 O 0 0 0 0 0 0 -1.6351 0.8424 1.9816 O 0 0 0 0 0 0 1.5637 -2.5230 -5.8526 H 0 0 0 0 0 0 1.8695 -1.8870 -7.4671 H 0 0 0 0 0 0 2.7464 -1.2250 -6.0899 H 0 0 0 0 0 0 0.1333 -0.4403 -8.2335 H 0 0 0 0 0 0 1.9321 -1.2665 -3.7981 H 0 0 0 0 0 0 1.4246 -0.3835 -1.5896 H 0 0 0 0 0 0 -1.6636 2.1194 -3.2869 H 0 0 0 0 0 0 3.0251 2.8167 2.6959 H 0 0 0 0 0 0 3.2562 1.2126 2.0163 H 0 0 0 0 0 0 4.7680 2.7590 1.2315 H 0 0 0 0 0 0 -0.6913 2.7750 3.5043 H 0 0 0 0 0 0 -2.3584 0.6845 1.3916 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 M END > ZINC01320046 > 14_R_13_22_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_R_22_18_23_21 > 43.3573 > 7.44432e-05 > 1 > 14_R_13_22_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_R_22_18_23_21 > 14_R_13_22_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_R_22_18_23_21 > ZINC01320046-549 $$$$ ZINC01320120 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.3443 0.9849 -0.3600 C 0 0 0 0 0 0 -0.6728 1.5512 0.9394 N 0 0 0 0 0 0 -0.2709 1.1003 2.1414 C 0 0 0 0 0 0 0.5772 -0.0219 2.2677 C 0 0 0 0 0 0 0.9812 -0.4688 3.5402 C 0 0 0 0 0 0 0.5429 0.2062 4.6977 C 0 0 0 0 0 0 -0.3093 1.3201 4.5755 C 0 0 0 0 0 0 -0.7126 1.7668 3.3023 C 0 0 0 0 0 0 1.0328 -0.3226 6.3113 S 0 0 0 0 0 0 2.6807 -1.0748 6.1540 C 0 0 1 0 0 0 3.2540 -0.3966 5.5236 H 0 0 0 0 0 0 3.3616 -1.1719 7.5353 C 0 0 2 0 0 0 3.4854 -0.1669 7.9415 H 0 0 0 0 0 0 4.7301 -1.8838 7.4816 C 0 0 1 0 0 0 5.0552 -2.1307 8.4942 H 0 0 0 0 0 0 4.6770 -3.1752 6.6380 C 0 0 2 0 0 0 5.6889 -3.5267 6.4315 H 0 0 0 0 0 0 3.8961 -3.0172 5.3109 C 0 0 1 0 0 0 3.6699 -4.0156 4.9322 H 0 0 0 0 0 0 2.6445 -2.3707 5.5680 O 0 0 0 0 0 0 4.7134 -2.2948 4.2126 C 0 0 0 0 0 0 4.0589 -2.3982 2.9611 O 0 0 0 0 0 0 4.0622 -4.1937 7.3988 O 0 0 0 0 0 0 5.7119 -1.0038 6.9656 O 0 0 0 0 0 0 2.4787 -1.8510 8.4086 O 0 0 0 0 0 0 -0.6880 -0.0482 -0.4298 H 0 0 0 0 0 0 0.7330 1.0049 -0.5300 H 0 0 0 0 0 0 -0.8237 1.5556 -1.1562 H 0 0 0 0 0 0 -1.2940 2.3483 0.9304 H 0 0 0 0 0 0 0.9256 -0.5575 1.3977 H 0 0 0 0 0 0 1.6189 -1.3371 3.6075 H 0 0 0 0 0 0 -0.6540 1.8357 5.4593 H 0 0 0 0 0 0 -1.3646 2.6244 3.2293 H 0 0 0 0 0 0 4.9189 -1.2511 4.4437 H 0 0 0 0 0 0 5.6865 -2.7780 4.1162 H 0 0 0 0 0 0 4.6067 -2.0109 2.2950 H 0 0 0 0 0 0 3.2294 -3.8401 7.6958 H 0 0 0 0 0 0 5.9820 -0.4253 7.6649 H 0 0 0 0 0 0 1.6005 -1.6082 8.1353 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC01320120 > 10_S_9_20_12_11 > 12_S_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 25.8734 > 5.90287e-05 > 1 > 10_S_9_20_12_11 > 12_S_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 10_S_9_20_12_11 > 12_S_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC01320120-550 $$$$ ZINC01320127 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 -0.6220 -0.1440 1.1275 C 0 0 0 0 0 0 -0.6985 1.3895 1.2815 C 0 0 0 0 0 0 -0.4447 2.1124 -0.0581 C 0 0 0 0 0 0 -2.0988 1.7681 1.7923 C 0 0 0 0 0 0 0.1838 1.8602 2.3100 O 0 0 0 0 0 0 1.5277 1.7436 2.2745 C 0 0 0 0 0 0 2.1849 1.2118 1.3845 O 0 0 0 0 0 0 2.0325 2.3064 3.4239 N 0 0 0 0 0 0 3.4519 2.4904 3.7146 C 0 0 2 0 0 0 3.8610 3.2203 3.0138 H 0 0 0 0 0 0 4.2792 1.1784 3.6359 C 0 0 1 0 0 0 4.3986 0.8770 2.5941 H 0 0 0 0 0 0 5.6885 1.3541 4.2412 C 0 0 2 0 0 0 6.1737 0.3802 4.3236 H 0 0 0 0 0 0 5.6267 2.0364 5.6235 C 0 0 2 0 0 0 5.0861 1.3811 6.3104 H 0 0 0 0 0 0 4.9175 3.2635 5.4417 O 0 0 0 0 0 0 3.5745 3.0764 5.1405 C 0 0 1 0 0 0 3.1206 2.4174 5.8867 H 0 0 0 0 0 0 2.8936 4.3055 5.2090 O 0 0 0 0 0 0 7.0078 2.3351 6.2346 C 0 0 0 0 0 0 6.8814 2.5699 7.6261 O 0 0 0 0 0 0 6.4852 2.1583 3.3921 O 0 0 0 0 0 0 3.5910 0.1229 4.2847 O 0 0 0 0 0 0 -0.7761 -0.6465 2.0826 H 0 0 0 0 0 0 0.3426 -0.4684 0.7368 H 0 0 0 0 0 0 -1.3824 -0.5081 0.4363 H 0 0 0 0 0 0 -1.1971 1.8434 -0.7996 H 0 0 0 0 0 0 -0.4737 3.1953 0.0647 H 0 0 0 0 0 0 0.5259 1.8566 -0.4835 H 0 0 0 0 0 0 -2.3136 1.2928 2.7501 H 0 0 0 0 0 0 -2.1908 2.8455 1.9344 H 0 0 0 0 0 0 -2.8757 1.4615 1.0913 H 0 0 0 0 0 0 1.3684 2.7608 4.0316 H 0 0 0 0 0 0 3.0905 4.6858 6.0530 H 0 0 0 0 0 0 7.6702 1.4800 6.0929 H 0 0 0 0 0 0 7.4768 3.1894 5.7446 H 0 0 0 0 0 0 7.7279 2.8110 7.9712 H 0 0 0 0 0 0 6.1758 3.0493 3.4896 H 0 0 0 0 0 0 2.8345 -0.0723 3.7471 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC01320127 > 9_R_8_18_11_10 > 11_S_24_13_9_12 > 13_R_23_15_11_14 > 15_R_17_13_21_16 > 18_R_17_20_9_19 > -5.06524 > 8.54423e-05 > 1 > 9_R_8_18_11_10 > 11_S_24_13_9_12 > 13_R_23_15_11_14 > 15_R_17_13_21_16 > 18_R_17_20_9_19 > 9_R_8_18_11_10 > 11_S_24_13_9_12 > 13_R_23_15_11_14 > 15_R_17_13_21_16 > 18_R_17_20_9_19 > ZINC01320127-551 $$$$ ZINC01388964 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.0406 -7.2174 2.4762 C 0 0 0 0 0 0 0.6055 -6.5272 1.2782 N 0 0 0 0 0 0 -0.4364 -7.1207 0.5255 C 0 0 0 0 0 0 -0.9440 -8.1908 0.8657 O 0 0 0 0 0 0 -0.8474 -6.3584 -0.6493 C 0 0 0 0 0 0 -0.2540 -5.1855 -0.9576 C 0 0 0 0 0 0 0.7608 -4.6352 -0.1974 N 0 0 0 0 0 0 1.2051 -5.2865 0.9729 C 0 0 0 0 0 0 2.0670 -4.7803 1.6942 O 0 0 0 0 0 0 1.3312 -3.3513 -0.5101 C 0 0 0 0 0 0 0.6455 -2.2132 0.2626 C 0 0 1 0 0 0 0.6862 -2.3883 1.3403 H 0 0 0 0 0 0 1.1878 -0.8301 -0.0425 C 0 0 0 0 0 0 -0.0721 -0.0426 0.0064 C 0 0 0 0 0 0 -1.1138 -0.7621 -0.0339 N 0 0 0 0 0 0 -0.7232 -2.1197 -0.1302 O 0 0 0 0 0 0 -0.0074 1.4608 0.0958 C 0 0 0 0 0 0 1.0559 2.0818 0.1311 O 0 0 0 0 0 0 -1.2170 2.0384 0.1304 N 0 0 0 0 0 0 -1.3454 3.4268 0.1962 N 0 0 0 0 0 0 -1.8962 -6.8960 -1.4506 C 0 0 0 0 0 0 -2.7348 -7.2735 -2.1555 N 0 0 0 0 0 0 1.0098 -8.2938 2.2997 H 0 0 0 0 0 0 2.0697 -6.9431 2.7121 H 0 0 0 0 0 0 0.3582 -6.9244 3.2749 H 0 0 0 0 0 0 -0.5989 -4.6501 -1.8309 H 0 0 0 0 0 0 1.2151 -3.2234 -1.5871 H 0 0 0 0 0 0 2.4039 -3.4072 -0.3124 H 0 0 0 0 0 0 1.6193 -0.7560 -1.0407 H 0 0 0 0 0 0 1.9139 -0.4889 0.6961 H 0 0 0 0 0 0 -2.0472 1.4601 0.0839 H 0 0 0 0 0 0 -1.4572 3.7083 1.1688 H 0 0 0 0 0 0 -0.4730 3.8388 -0.1380 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 3 0 0 0 M END > ZINC01388964 > 11_R_16_10_13_12 > 17.1396 > 6.96907e-05 > 1 > 11_R_16_10_13_12 > 11_R_16_10_13_12 > ZINC01388964-552 $$$$ ZINC01388965 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.3615 6.1894 2.3492 C 0 0 0 0 0 0 0.2456 5.5151 1.7159 N 0 0 0 0 0 0 -0.6961 6.2785 0.9834 C 0 0 0 0 0 0 -0.6014 7.5021 0.8765 O 0 0 0 0 0 0 -1.7729 5.4952 0.3863 C 0 0 0 0 0 0 -1.8331 4.1561 0.5488 C 0 0 0 0 0 0 -0.9020 3.4439 1.2800 N 0 0 0 0 0 0 0.1811 4.1170 1.8924 C 0 0 0 0 0 0 1.0252 3.5193 2.5635 O 0 0 0 0 0 0 -0.9546 2.0062 1.3741 C 0 0 0 0 0 0 -0.3987 1.3101 0.1125 C 0 0 2 0 0 0 -1.0555 1.5080 -0.7357 H 0 0 0 0 0 0 -0.1915 -0.1825 0.2995 C 0 0 0 0 0 0 1.2671 -0.2174 0.5873 C 0 0 0 0 0 0 1.8577 0.8690 0.3200 N 0 0 0 0 0 0 0.9110 1.7913 -0.1887 O 0 0 0 0 0 0 1.8841 -1.4712 1.1508 C 0 0 0 0 0 0 1.2312 -2.4912 1.3790 O 0 0 0 0 0 0 3.2007 -1.3543 1.3750 N 0 0 0 0 0 0 3.9383 -2.4239 1.8850 N 0 0 0 0 0 0 -2.7521 6.1949 -0.3768 C 0 0 0 0 0 0 -3.5917 6.6823 -1.0091 N 0 0 0 0 0 0 1.3986 7.2431 2.0742 H 0 0 0 0 0 0 1.2296 6.0813 3.4269 H 0 0 0 0 0 0 2.2753 5.6966 2.0114 H 0 0 0 0 0 0 -2.6459 3.6204 0.0800 H 0 0 0 0 0 0 -2.0078 1.7630 1.5197 H 0 0 0 0 0 0 -0.4437 1.6918 2.2858 H 0 0 0 0 0 0 -0.7786 -0.6062 1.1151 H 0 0 0 0 0 0 -0.3891 -0.7403 -0.6159 H 0 0 0 0 0 0 3.6663 -0.4813 1.1563 H 0 0 0 0 0 0 4.0336 -2.3157 2.8934 H 0 0 0 0 0 0 3.4046 -3.2789 1.7215 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 3 0 0 0 M END > ZINC01388965 > 11_S_16_10_13_12 > 22.0132 > 7.6772e-05 > 1 > 11_S_16_10_13_12 > 11_S_16_10_13_12 > ZINC01388965-553 $$$$ ZINC01395855 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.5612 -4.0192 -1.5243 C 0 0 0 0 0 0 -1.9010 -5.2479 -0.6554 C 0 0 0 0 0 0 -3.2996 -5.2321 -0.2241 N 0 0 0 0 0 0 -3.5605 -3.9790 0.4869 C 0 0 0 0 0 0 -3.2210 -2.7527 -0.3799 C 0 0 0 0 0 0 -1.8222 -2.7674 -0.8123 N 0 0 0 0 0 0 -0.9065 -1.7615 -0.5095 C 0 0 0 0 0 0 0.3517 -1.8055 -0.9500 N 0 0 0 0 0 0 0.7727 -2.5159 -1.5250 H 0 0 0 0 0 0 1.0169 -0.7136 -0.5113 N 0 0 0 0 0 0 0.0729 -0.0895 0.1806 C 0 0 0 0 0 0 -1.1511 -0.6802 0.2192 N 0 0 0 0 0 0 0.3056 1.1136 0.8334 N 0 0 0 0 0 0 -4.2748 -6.1925 -0.4860 C 0 0 0 0 0 0 -3.9827 -7.3327 -1.1135 N 0 0 0 0 0 0 -3.0823 -7.6317 -1.4486 H 0 0 0 0 0 0 -5.1057 -8.0748 -1.2369 N 0 0 0 0 0 0 -6.0056 -7.2905 -0.6587 C 0 0 0 0 0 0 -5.5585 -6.1064 -0.1621 N 0 0 0 0 0 0 -7.3423 -7.6503 -0.5511 N 0 0 0 0 0 0 -2.1546 -4.0346 -2.4402 H 0 0 0 0 0 0 -0.5192 -4.0776 -1.8368 H 0 0 0 0 0 0 -1.2598 -5.2691 0.2274 H 0 0 0 0 0 0 -1.6779 -6.1559 -1.2145 H 0 0 0 0 0 0 -2.9779 -3.9591 1.4089 H 0 0 0 0 0 0 -4.6068 -3.9249 0.7911 H 0 0 0 0 0 0 -3.4353 -1.8440 0.1843 H 0 0 0 0 0 0 -3.8695 -2.7224 -1.2565 H 0 0 0 0 0 0 1.1503 1.6134 0.6088 H 0 0 0 0 0 0 -0.4945 1.6298 1.1614 H 0 0 0 0 0 0 -7.5868 -8.6086 -0.7401 H 0 0 0 0 0 0 -7.9226 -7.1121 0.0717 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC01395855 > -76.4496 > 0.000170614 > 1 > ZINC01395855-554 $$$$ ZINC01407252 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -2.1523 0.6473 1.0935 C 0 0 0 0 0 0 -1.1138 1.5356 0.4417 C 0 0 0 0 0 0 0.0703 1.0497 0.0097 C 0 0 0 0 0 0 1.0501 1.9326 -0.6129 C 0 0 0 0 0 0 2.1436 1.5410 -1.0285 O 0 0 0 0 0 0 0.6701 3.2357 -0.7068 N 0 0 0 0 0 0 -0.5819 3.7073 -0.2446 C 0 0 0 0 0 0 -1.4255 2.8897 0.3024 N 0 0 0 0 0 0 -0.8436 5.4981 -0.5006 S 0 0 0 0 0 0 -2.5102 5.6958 0.2023 C 0 0 0 0 0 0 -3.0396 7.1280 0.1702 C 0 0 0 0 0 0 -4.2478 7.3326 0.0654 O 0 0 0 0 0 0 -2.1529 8.1280 0.2781 N 0 0 0 0 0 0 -2.5745 9.4564 0.2528 N 0 0 0 0 0 0 1.5871 4.1176 -1.2936 N 0 0 0 0 0 0 -1.7855 0.2735 2.0498 H 0 0 0 0 0 0 -3.0805 1.1909 1.2749 H 0 0 0 0 0 0 -2.3805 -0.2064 0.4547 H 0 0 0 0 0 0 0.3067 0.0020 0.1205 H 0 0 0 0 0 0 -3.2016 5.0535 -0.3444 H 0 0 0 0 0 0 -2.5083 5.3521 1.2368 H 0 0 0 0 0 0 -1.1626 7.9310 0.3338 H 0 0 0 0 0 0 -3.4604 9.4888 -0.2539 H 0 0 0 0 0 0 -2.7695 9.7615 1.2047 H 0 0 0 0 0 0 2.4701 3.6116 -1.3777 H 0 0 0 0 0 0 1.2711 4.3379 -2.2352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 M END > ZINC01407252 > -11.4423 > 0.00011907 > 1 > ZINC01407252-555 $$$$ ZINC01408870 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -0.4467 -5.4367 0.1369 C 0 0 0 0 0 0 0.4681 -4.3037 0.1451 N 0 0 0 0 0 0 0.1596 -3.1069 -0.3686 C 0 0 0 0 0 0 -0.9322 -2.8583 -0.8721 O 0 0 0 0 0 0 1.2165 -2.0592 -0.2418 C 0 0 0 0 0 0 2.6380 -2.2143 -0.2861 C 0 0 0 0 0 0 3.3020 -1.0474 -0.1847 N 0 0 0 0 0 0 2.3292 -0.0812 -0.1027 N 0 0 0 0 0 0 1.0762 -0.6585 -0.1454 C 0 0 0 0 0 0 -0.0630 0.0637 -0.0865 N 0 0 0 0 0 0 0.0471 1.3883 0.0088 N 0 0 0 0 0 0 1.2640 2.0047 0.0515 C 0 0 0 0 0 0 2.5123 1.2955 0.0038 C 0 0 0 0 0 0 3.7681 1.7794 0.0467 N 0 0 0 0 0 0 1.2106 3.5184 0.1474 C 0 0 0 0 0 0 2.2040 4.2367 0.0676 O 0 0 0 0 0 0 0.0076 4.0592 0.3350 N 0 0 0 0 0 0 -1.3591 -5.1994 0.6865 H 0 0 0 0 0 0 -0.7245 -5.7013 -0.8847 H 0 0 0 0 0 0 0.0175 -6.3061 0.6022 H 0 0 0 0 0 0 1.3659 -4.4241 0.5857 H 0 0 0 0 0 0 3.2104 -3.1246 -0.3891 H 0 0 0 0 0 0 4.5389 1.1424 -0.1053 H 0 0 0 0 0 0 3.9429 2.7763 -0.0048 H 0 0 0 0 0 0 -0.7857 3.4364 0.3809 H 0 0 0 0 0 0 -0.0775 5.0588 0.4039 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 M END > ZINC01408870 > 31.5904 > 0.000118687 > 1 > ZINC01408870-556 $$$$ ZINC01414905 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -7.4402 3.3280 0.2577 C 0 0 0 0 0 0 -6.2257 2.4187 0.3849 C 0 0 0 0 0 0 -6.3830 1.2538 0.7392 O 0 0 0 0 0 0 -5.0387 2.9848 0.1063 N 0 0 0 0 0 0 -3.7400 2.4065 0.1280 C 0 0 0 0 0 0 -3.4984 1.0136 0.0633 C 0 0 0 0 0 0 -2.1806 0.5181 0.0706 C 0 0 0 0 0 0 -1.0821 1.3984 0.1282 C 0 0 0 0 0 0 -1.3233 2.7889 0.1912 C 0 0 0 0 0 0 -2.6398 3.2870 0.1829 C 0 0 0 0 0 0 0.1601 0.8730 0.1510 N 0 0 0 0 0 0 1.3748 1.5388 0.0772 C 0 0 0 0 0 0 2.4208 1.3792 0.8774 C 0 0 0 0 0 0 3.4747 2.1440 0.4766 O 0 0 0 0 0 0 3.0939 2.8133 -0.6522 C 0 0 0 0 0 0 3.7941 3.5736 -1.3194 O 0 0 0 0 0 0 1.7772 2.4358 -0.8897 N 0 0 0 0 0 0 1.0038 2.7708 -1.9911 N 0 0 0 0 0 0 2.5649 0.5823 1.9926 N 0 0 0 0 0 0 -7.5180 3.7263 -0.7538 H 0 0 0 0 0 0 -8.3533 2.7723 0.4739 H 0 0 0 0 0 0 -7.3739 4.1573 0.9618 H 0 0 0 0 0 0 -5.0719 3.9691 -0.1040 H 0 0 0 0 0 0 -4.3087 0.3031 -0.0007 H 0 0 0 0 0 0 -2.0266 -0.5496 0.0206 H 0 0 0 0 0 0 -0.5032 3.4891 0.2488 H 0 0 0 0 0 0 -2.7907 4.3553 0.2283 H 0 0 0 0 0 0 0.2189 -0.0782 0.4818 H 0 0 0 0 0 0 1.6149 3.2158 -2.6744 H 0 0 0 0 0 0 0.6323 1.9136 -2.3932 H 0 0 0 0 0 0 1.7389 0.2753 2.4844 H 0 0 0 0 0 0 3.3805 0.7049 2.5760 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC01414905 > -1.13275 > 6.37649e-05 > 1 > ZINC01414905-557 $$$$ ZINC01418557 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -0.4561 9.2747 -0.3034 C 0 0 0 0 0 0 -0.4639 7.8278 -0.1462 N 0 0 0 0 0 0 -1.3961 7.1537 0.5321 C 0 0 0 0 0 0 -2.3479 7.6839 1.0864 O 0 0 0 0 0 0 -1.2039 5.8326 0.5567 N 0 0 0 0 0 0 -0.0801 5.1638 0.0296 N 0 0 0 0 0 0 -0.0868 3.8183 -0.0123 C 0 0 0 0 0 0 -1.2194 3.1868 -0.1234 N 0 0 0 0 0 0 -1.1768 1.8239 -0.1608 C 0 0 0 0 0 0 -0.0363 1.0775 -0.0838 C 0 0 0 0 0 0 1.1819 1.7807 0.0473 C 0 0 0 0 0 0 1.1073 3.1748 0.0801 N 0 0 0 0 0 0 2.3537 3.7121 0.2168 N 0 0 0 0 0 0 3.1108 2.6202 0.2543 C 0 0 0 0 0 0 2.4580 1.4246 0.1553 N 0 0 0 0 0 0 -2.3855 1.2134 -0.2700 N 0 0 0 0 0 0 -1.3633 9.6094 -0.8089 H 0 0 0 0 0 0 -0.4086 9.7661 0.6696 H 0 0 0 0 0 0 0.4041 9.5910 -0.8928 H 0 0 0 0 0 0 0.2218 7.2740 -0.6311 H 0 0 0 0 0 0 -1.9047 5.2249 0.9632 H 0 0 0 0 0 0 0.8378 5.4996 0.3028 H 0 0 0 0 0 0 -0.0176 -0.0047 -0.1011 H 0 0 0 0 0 0 4.1861 2.6846 0.3584 H 0 0 0 0 0 0 -2.4336 0.2538 -0.5744 H 0 0 0 0 0 0 -3.1782 1.8004 -0.4893 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 M END > ZINC01418557 > -114.147 > 0.000151238 > 1 > ZINC01418557-558 $$$$ ZINC01422321 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.5462 2.1524 4.9255 C 0 0 0 0 0 0 1.6513 2.1230 5.9275 C 0 0 0 0 0 0 1.4293 1.8940 7.1142 O 0 0 0 0 0 0 2.8965 2.3597 5.4686 N 0 0 0 0 0 0 3.6469 2.3297 6.1360 H 0 0 0 0 0 0 3.2301 2.6197 4.1909 C 0 0 0 0 0 0 4.3907 2.8193 3.8434 O 0 0 0 0 0 0 2.1349 2.6598 3.2896 N 0 0 0 0 0 0 0.7947 2.4025 3.6802 N 0 0 0 0 0 0 2.4081 2.8714 1.8230 C 0 0 1 0 0 0 3.2961 3.5045 1.7539 H 0 0 0 0 0 0 2.5535 1.5303 1.0659 C 0 0 2 0 0 0 3.4552 1.5733 0.4527 H 0 0 0 0 0 0 1.2942 1.5194 0.2083 C 0 0 2 0 0 0 1.4225 0.9642 -0.7223 H 0 0 0 0 0 0 1.0432 3.0119 -0.0214 C 0 0 2 0 0 0 1.7916 3.3888 -0.7222 H 0 0 0 0 0 0 1.3051 3.5351 1.2756 O 0 0 0 0 0 0 -0.3704 3.3793 -0.5061 C 0 0 0 0 0 0 -0.3561 4.6579 -1.1127 O 0 0 0 0 0 0 0.2271 0.9628 0.9715 O 0 0 0 0 0 0 2.5319 0.3614 1.8656 O 0 0 0 0 0 0 -0.4737 1.9581 5.2574 H 0 0 0 0 0 0 -0.7105 2.6562 -1.2488 H 0 0 0 0 0 0 -1.0833 3.3537 0.3190 H 0 0 0 0 0 0 -1.2469 4.9255 -1.2827 H 0 0 0 0 0 0 0.1206 1.5496 1.7166 H 0 0 0 0 0 0 1.6189 0.0858 1.8298 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 25 1 0 0 0 20 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 M END > ZINC01422321 > 10_R_18_8_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_R_18_14_19_17 > 28.3087 > 7.11576e-05 > 1 > 10_R_18_8_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_R_18_14_19_17 > 10_R_18_8_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_R_18_14_19_17 > ZINC01422321-559 $$$$ ZINC01422322 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -1.2468 3.4648 0.0716 C 0 0 0 0 0 0 0.0528 4.1612 0.2821 C 0 0 0 0 0 0 0.1035 5.3733 0.4771 O 0 0 0 0 0 0 1.1620 3.3977 0.2494 N 0 0 0 0 0 0 2.0410 3.8564 0.4123 H 0 0 0 0 0 0 1.2021 2.0686 0.0412 C 0 0 0 0 0 0 2.2584 1.4443 0.0633 O 0 0 0 0 0 0 -0.0593 1.4636 -0.2136 N 0 0 0 0 0 0 -1.2777 2.1910 -0.1536 N 0 0 0 0 0 0 -0.1300 -0.0461 -0.3324 C 0 0 2 0 0 0 0.8514 -0.3692 -0.6864 H 0 0 0 0 0 0 -1.2680 -0.5378 -1.2529 C 0 0 2 0 0 0 -1.8204 0.2919 -1.6933 H 0 0 0 0 0 0 -2.1325 -1.3581 -0.2915 C 0 0 2 0 0 0 -3.1954 -1.2834 -0.5265 H 0 0 0 0 0 0 -1.7970 -0.7615 1.0814 C 0 0 2 0 0 0 -2.3072 0.1970 1.1834 H 0 0 0 0 0 0 -0.3930 -0.5661 0.9393 O 0 0 0 0 0 0 -2.1287 -1.6458 2.2974 C 0 0 0 0 0 0 -2.1975 -0.8532 3.4681 O 0 0 0 0 0 0 -1.7257 -2.7255 -0.3358 O 0 0 0 0 0 0 -0.8239 -1.4055 -2.2743 O 0 0 0 0 0 0 -2.1705 4.0422 0.1133 H 0 0 0 0 0 0 -3.0985 -2.1251 2.1565 H 0 0 0 0 0 0 -1.3903 -2.4394 2.4171 H 0 0 0 0 0 0 -2.2691 -1.4228 4.2194 H 0 0 0 0 0 0 -0.8526 -2.7530 0.0395 H 0 0 0 0 0 0 -1.1142 -2.2663 -1.9787 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 25 1 0 0 0 20 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 M END > ZINC01422322 > 10_S_18_8_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_R_18_14_19_17 > 25.6209 > 8.60357e-05 > 1 > 10_S_18_8_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_R_18_14_19_17 > 10_S_18_8_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_R_18_14_19_17 > ZINC01422322-560 $$$$ ZINC01422323 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -3.4793 2.2943 1.2742 C 0 0 0 0 0 0 -4.2555 2.6011 0.0379 C 0 0 0 0 0 0 -5.0700 3.5201 0.0062 O 0 0 0 0 0 0 -4.0109 1.8299 -1.0410 N 0 0 0 0 0 0 -4.5202 2.0424 -1.8810 H 0 0 0 0 0 0 -3.1475 0.7991 -1.0956 C 0 0 0 0 0 0 -2.9658 0.1464 -2.1188 O 0 0 0 0 0 0 -2.4646 0.5317 0.1194 N 0 0 0 0 0 0 -2.6255 1.3216 1.2863 N 0 0 0 0 0 0 -1.4844 -0.6203 0.1669 C 0 0 1 0 0 0 -1.8221 -1.3559 -0.5670 H 0 0 0 0 0 0 -0.0290 -0.1527 -0.0494 C 0 0 2 0 0 0 0.3463 -0.5143 -1.0083 H 0 0 0 0 0 0 0.6918 -0.8007 1.1274 C 0 0 2 0 0 0 1.0149 -1.8111 0.8709 H 0 0 0 0 0 0 -0.3976 -0.8421 2.2039 C 0 0 1 0 0 0 -0.5330 0.1508 2.6365 H 0 0 0 0 0 0 -1.5443 -1.2011 1.4374 O 0 0 0 0 0 0 -0.1450 -1.8874 3.3012 C 0 0 0 0 0 0 -1.0038 -1.6593 4.4039 O 0 0 0 0 0 0 1.7939 0.0163 1.4604 O 0 0 0 0 0 0 0.1221 1.2637 0.0268 O 0 0 0 0 0 0 -3.6374 2.9024 2.1652 H 0 0 0 0 0 0 -0.2774 -2.8987 2.9151 H 0 0 0 0 0 0 0.8847 -1.8058 3.6529 H 0 0 0 0 0 0 -0.8545 -2.3306 5.0519 H 0 0 0 0 0 0 1.5969 0.8405 1.0170 H 0 0 0 0 0 0 -0.5586 1.5576 0.6234 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 25 1 0 0 0 20 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 M END > ZINC01422323 > 10_R_18_8_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 27.9501 > 6.30171e-05 > 1 > 10_R_18_8_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 10_R_18_8_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > ZINC01422323-561 $$$$ ZINC01422324 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -3.3367 3.5559 0.2199 C 0 0 0 0 0 0 -4.4746 3.2647 -0.6973 C 0 0 0 0 0 0 -5.5850 3.7569 -0.5121 O 0 0 0 0 0 0 -4.2237 2.4402 -1.7332 N 0 0 0 0 0 0 -4.9805 2.2547 -2.3678 H 0 0 0 0 0 0 -3.0432 1.8569 -2.0127 C 0 0 0 0 0 0 -2.8943 1.1421 -2.9983 O 0 0 0 0 0 0 -2.0108 2.1254 -1.0736 N 0 0 0 0 0 0 -2.1792 3.0127 0.0211 N 0 0 0 0 0 0 -0.6089 1.6438 -1.3447 C 0 0 2 0 0 0 -0.6609 0.9112 -2.1531 H 0 0 0 0 0 0 0.0487 1.0654 -0.0780 C 0 0 2 0 0 0 -0.6621 0.9917 0.7465 H 0 0 0 0 0 0 1.1521 2.0772 0.2144 C 0 0 2 0 0 0 0.7806 2.8383 0.9028 H 0 0 0 0 0 0 1.4255 2.6980 -1.1617 C 0 0 1 0 0 0 2.0482 2.0261 -1.7562 H 0 0 0 0 0 0 0.1291 2.7596 -1.7382 O 0 0 0 0 0 0 2.0320 4.1086 -1.0938 C 0 0 0 0 0 0 2.6035 4.4582 -2.3408 O 0 0 0 0 0 0 2.2921 1.4232 0.7508 O 0 0 0 0 0 0 0.6140 -0.2177 -0.2979 O 0 0 0 0 0 0 -3.4925 4.2348 1.0584 H 0 0 0 0 0 0 1.2793 4.8400 -0.7971 H 0 0 0 0 0 0 2.8236 4.1344 -0.3434 H 0 0 0 0 0 0 2.8836 5.3601 -2.3090 H 0 0 0 0 0 0 2.5703 0.8049 0.0864 H 0 0 0 0 0 0 1.0111 -0.4771 0.5226 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 25 1 0 0 0 20 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 M END > ZINC01422324 > 10_S_18_8_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 27.7306 > 8.66664e-05 > 1 > 10_S_18_8_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 10_S_18_8_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > ZINC01422324-562 $$$$ ZINC01427433 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 7.8125 -3.3757 0.2051 C 0 0 0 0 0 0 6.8862 -2.1727 0.1030 C 0 0 0 0 0 0 7.3594 -1.0461 -0.0115 O 0 0 0 0 0 0 5.5696 -2.4335 0.1435 N 0 0 0 0 0 0 4.4358 -1.5117 0.0246 C 0 0 0 0 0 0 4.5108 -0.7185 -1.2996 C 0 0 0 0 0 0 4.4715 -0.5110 1.2021 C 0 0 0 0 0 0 3.1570 -2.3170 0.0627 C 0 0 0 0 0 0 2.0760 -2.2375 0.9007 C 0 0 0 0 0 0 1.1178 -3.1641 0.5026 N 0 0 0 0 0 0 1.5528 -3.8092 -0.5288 N 0 0 0 0 0 0 2.7812 -3.3229 -0.8264 N 0 0 0 0 0 0 3.4729 -3.8650 -1.9320 C 0 0 0 0 0 0 2.9363 -3.8876 -3.2537 C 0 0 0 0 0 0 3.7791 -4.4554 -4.0740 N 0 0 0 0 0 0 4.8740 -4.8105 -3.2685 O 0 0 0 0 0 0 4.6533 -4.4352 -1.9325 N 0 0 0 0 0 0 1.7049 -3.3845 -3.6978 N 0 0 0 0 0 0 7.6036 -4.0880 -0.5934 H 0 0 0 0 0 0 8.8530 -3.0618 0.1165 H 0 0 0 0 0 0 7.6879 -3.8747 1.1659 H 0 0 0 0 0 0 5.3286 -3.4082 0.2372 H 0 0 0 0 0 0 3.6257 -0.0960 -1.4342 H 0 0 0 0 0 0 5.3716 -0.0494 -1.3250 H 0 0 0 0 0 0 4.5908 -1.3679 -2.1703 H 0 0 0 0 0 0 4.4482 -1.0221 2.1651 H 0 0 0 0 0 0 5.3705 0.1063 1.1870 H 0 0 0 0 0 0 3.6247 0.1752 1.1679 H 0 0 0 0 0 0 1.9041 -1.5879 1.7479 H 0 0 0 0 0 0 1.4179 -3.5206 -4.6554 H 0 0 0 0 0 0 1.0172 -3.0211 -3.0530 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 6 23 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC01427433 > -6.09807 > 4.79893e-05 > 1 > ZINC01427433-563 $$$$ ZINC01430235 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.2394 1.8918 1.7406 C 0 0 0 0 0 0 -1.1442 2.3391 0.7888 C 0 0 0 0 0 0 -1.0420 3.6137 0.3326 C 0 0 0 0 0 0 -0.0461 4.0366 -0.5388 N 0 0 0 0 0 0 0.9088 3.1106 -0.9920 C 0 0 0 0 0 0 1.8151 3.4211 -1.7598 O 0 0 0 0 0 0 0.8029 1.8111 -0.5248 N 0 0 0 0 0 0 1.4845 1.1448 -0.8480 H 0 0 0 0 0 0 -0.1678 1.3405 0.3505 C 0 0 0 0 0 0 -0.1487 0.1605 0.6940 O 0 0 0 0 0 0 0.0500 5.4592 -1.0464 C 0 0 2 0 0 0 0.2155 5.3847 -2.1244 H 0 0 0 0 0 0 1.1507 6.2164 -0.2925 C 0 0 0 0 0 0 0.3527 6.9026 0.7957 C 0 0 2 0 0 0 0.1460 6.1833 1.5905 H 0 0 0 0 0 0 -0.9339 7.2632 0.0453 C 0 0 1 0 0 0 -0.7538 8.1271 -0.5979 H 0 0 0 0 0 0 -1.1535 6.1193 -0.7783 O 0 0 0 0 0 0 -2.1636 7.4994 0.9383 C 0 0 0 0 0 0 -3.2023 8.0745 0.1694 O 0 0 0 0 0 0 1.0519 8.0797 1.3278 N 0 0 2 0 0 0 0.9427 8.4703 2.9860 S 0 0 0 0 0 0 1.0330 9.9304 3.0796 O 0 0 0 0 0 0 -0.1973 7.7374 3.5497 O 0 0 0 0 0 0 2.4731 7.7581 3.6501 C 0 0 0 0 0 0 -1.8016 1.5011 2.6598 H 0 0 0 0 0 0 -2.9126 2.7073 2.0035 H 0 0 0 0 0 0 -2.8303 1.0971 1.2838 H 0 0 0 0 0 0 -1.7807 4.3235 0.6718 H 0 0 0 0 0 0 1.9339 5.5557 0.0800 H 0 0 0 0 0 0 1.5968 6.9391 -0.9767 H 0 0 0 0 0 0 -2.4956 6.5756 1.4126 H 0 0 0 0 0 0 -1.9215 8.2037 1.7339 H 0 0 0 0 0 0 -3.9571 8.2026 0.7243 H 0 0 0 0 0 0 1.0354 8.9170 0.7450 H 0 0 0 0 0 0 3.3256 8.2182 3.1558 H 0 0 0 0 0 0 2.5104 7.9686 4.7173 H 0 0 0 0 0 0 2.4693 6.6830 3.4869 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 M END > ZINC01430235 > 11_S_18_4_13_12 > 14_R_21_16_13_15 > 16_R_18_19_14_17 > -79.3299 > 9.75614e-05 > 1 > 11_S_18_4_13_12 > 14_R_21_16_13_15 > 16_R_18_19_14_17 > 21_R_22_14_35 > 11_S_18_4_13_12 > 14_R_21_16_13_15 > 16_R_18_19_14_17 > 21_R_22_14_35 > ZINC01430235-564 $$$$ ZINC01431206 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.9794 0.4145 4.6132 C 0 0 0 0 0 0 1.4840 -0.4075 3.4357 C 0 0 0 0 0 0 1.0643 0.1509 2.2714 C 0 0 0 0 0 0 0.6028 -0.5845 1.1823 N 0 0 0 0 0 0 0.5620 -1.9918 1.2877 C 0 0 0 0 0 0 0.1750 -2.7253 0.3822 O 0 0 0 0 0 0 0.9925 -2.5543 2.4773 N 0 0 0 0 0 0 0.9676 -3.5585 2.5470 H 0 0 0 0 0 0 1.4623 -1.8619 3.5834 C 0 0 0 0 0 0 1.8162 -2.4843 4.5820 O 0 0 0 0 0 0 0.1652 -0.0404 -0.1157 C 0 0 1 0 0 0 -0.8129 -0.4849 -0.3223 H 0 0 0 0 0 0 0.0008 1.5152 -0.1752 C 0 0 1 0 0 0 -0.4574 1.8618 0.7511 H 0 0 0 0 0 0 1.3422 2.2382 -0.4285 C 0 0 1 0 0 0 1.9335 2.2653 0.4864 H 0 0 0 0 0 0 2.1743 1.5655 -1.5229 C 0 0 2 0 0 0 1.6691 1.6436 -2.4883 H 0 0 0 0 0 0 2.3442 0.0807 -1.1501 C 0 0 1 0 0 0 2.8349 -0.0219 -0.1798 H 0 0 0 0 0 0 1.0324 -0.4614 -1.1361 O 0 0 0 0 0 0 3.0868 -0.7510 -2.2024 C 0 0 0 0 0 0 3.2626 -2.0511 -1.6830 O 0 0 0 0 0 0 3.4026 2.2749 -1.5767 O 0 0 0 0 0 0 1.1021 3.5750 -0.8427 O 0 0 0 0 0 0 -0.8854 1.9363 -1.1889 O 0 0 0 0 0 0 3.0040 0.1340 4.8606 H 0 0 0 0 0 0 1.9603 1.4846 4.4097 H 0 0 0 0 0 0 1.3588 0.2242 5.4898 H 0 0 0 0 0 0 1.0937 1.2254 2.2296 H 0 0 0 0 0 0 2.5321 -0.7914 -3.1411 H 0 0 0 0 0 0 4.0692 -0.3290 -2.4154 H 0 0 0 0 0 0 2.4135 -2.3511 -1.3769 H 0 0 0 0 0 0 3.9438 1.9044 -2.2596 H 0 0 0 0 0 0 1.9519 3.8896 -1.1363 H 0 0 0 0 0 0 -0.6073 2.8335 -1.3605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 M END > ZINC01431206 > 11_R_21_4_13_12 > 13_R_26_11_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > -15.8225 > 8.1291e-05 > 1 > 11_R_21_4_13_12 > 13_R_26_11_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 11_R_21_4_13_12 > 13_R_26_11_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC01431206-565 $$$$ ZINC01435750 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.7236 -1.0659 4.3639 C 0 0 0 0 0 0 -1.4925 -0.4838 4.0097 C 0 0 0 0 0 0 -0.7157 -1.0327 2.9695 C 0 0 0 0 0 0 -1.1877 -2.1778 2.2878 C 0 0 0 0 0 0 -2.4257 -2.7683 2.6287 C 0 0 0 0 0 0 -3.1891 -2.2021 3.6756 C 0 0 0 0 0 0 -2.9130 -3.9565 1.9013 N 0 3 0 0 0 0 -4.0270 -4.3888 2.1816 O 0 0 0 0 0 0 -2.1803 -4.4670 1.0597 O 0 5 0 0 0 0 0.4478 -0.4252 2.6563 N 0 0 0 0 0 0 1.2317 -0.7456 1.4771 C 0 0 2 0 0 0 1.5089 -1.7979 1.5708 H 0 0 0 0 0 0 2.5107 0.1191 1.4102 C 0 0 2 0 0 0 3.0165 0.0739 2.3763 H 0 0 0 0 0 0 2.1870 1.5878 1.0379 C 0 0 1 0 0 0 3.1174 2.0956 0.7756 H 0 0 0 0 0 0 1.2246 1.6809 -0.1612 C 0 0 1 0 0 0 1.7582 1.4434 -1.0827 H 0 0 0 0 0 0 0.0249 0.7209 0.0019 C 0 0 2 0 0 0 -0.6124 1.0684 0.8169 H 0 0 0 0 0 0 0.5311 -0.5881 0.2778 O 0 0 0 0 0 0 -0.8244 0.6112 -1.2760 C 0 0 0 0 0 0 -2.0732 0.0052 -0.9862 O 0 0 0 0 0 0 0.7958 3.0259 -0.1884 O 0 0 0 0 0 0 1.6470 2.3061 2.1482 O 0 0 0 0 0 0 3.3983 -0.4362 0.4735 O 0 0 0 0 0 0 -3.3137 -0.6374 5.1608 H 0 0 0 0 0 0 -1.1534 0.3914 4.5448 H 0 0 0 0 0 0 -0.6191 -2.6063 1.4764 H 0 0 0 0 0 0 -4.1384 -2.6394 3.9507 H 0 0 0 0 0 0 0.5186 0.5474 2.9374 H 0 0 0 0 0 0 -1.0191 1.6062 -1.6793 H 0 0 0 0 0 0 -0.2966 0.0484 -2.0466 H 0 0 0 0 0 0 -2.5547 -0.1003 -1.7923 H 0 0 0 0 0 0 0.7346 3.2559 0.7353 H 0 0 0 0 0 0 2.3588 2.4715 2.7523 H 0 0 0 0 0 0 2.8650 -0.7891 -0.2268 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC01435750 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > 25.5602 > 8.01478e-05 > 1 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > ZINC01435750-566 $$$$ ZINC01437736 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -4.8592 7.7305 2.4131 C 0 0 0 0 0 0 -4.3807 8.2651 1.0590 C 0 0 1 0 0 0 -4.9051 7.7317 0.2637 H 0 0 0 0 0 0 -4.5988 9.7837 0.9120 C 0 0 1 0 0 0 -4.1378 10.3045 1.7537 H 0 0 0 0 0 0 -3.9962 10.2682 -0.4114 C 0 0 2 0 0 0 -4.5620 9.8736 -1.2579 H 0 0 0 0 0 0 -2.5238 9.8478 -0.5193 C 0 0 2 0 0 0 -2.1463 10.0590 -1.5218 H 0 0 0 0 0 0 -2.4145 8.3247 -0.2724 C 0 0 2 0 0 0 -2.9025 7.7539 -1.0676 H 0 0 0 0 0 0 -2.9830 7.9949 0.9623 O 0 0 0 0 0 0 -1.0087 7.9337 -0.3173 N 0 0 1 0 0 0 -0.8520 6.6168 0.1116 N 0 0 0 0 0 0 -0.4676 5.6599 -0.7409 C 0 0 0 0 0 0 -0.1593 5.8990 -1.9085 O 0 0 0 0 0 0 -0.3778 4.2728 -0.1724 C 0 0 0 0 0 0 0.5844 3.3700 -0.6770 C 0 0 0 0 0 0 0.6742 2.0593 -0.1680 C 0 0 0 0 0 0 -0.2077 1.6374 0.8458 C 0 0 0 0 0 0 -1.1803 2.5237 1.3436 C 0 0 0 0 0 0 -1.2707 3.8344 0.8347 C 0 0 0 0 0 0 -0.1327 0.3727 1.3476 O 0 0 0 0 0 0 -1.7532 10.5872 0.4145 O 0 0 0 0 0 0 -4.0250 11.6798 -0.4192 O 0 0 0 0 0 0 -5.9675 10.1119 0.8538 O 0 0 0 0 0 0 -4.3410 8.2218 3.2366 H 0 0 0 0 0 0 -5.9283 7.9030 2.5426 H 0 0 0 0 0 0 -4.6828 6.6585 2.4958 H 0 0 0 0 0 0 -0.6038 8.0047 -1.2531 H 0 0 0 0 0 0 -1.1061 6.3921 1.0630 H 0 0 0 0 0 0 1.2589 3.6866 -1.4606 H 0 0 0 0 0 0 1.4210 1.3882 -0.5663 H 0 0 0 0 0 0 -1.8626 2.1934 2.1137 H 0 0 0 0 0 0 -2.0393 4.4886 1.2199 H 0 0 0 0 0 0 0.5373 -0.1575 0.9449 H 0 0 0 0 0 0 -1.0821 9.9930 0.7285 H 0 0 0 0 0 0 -3.2166 11.9207 0.0285 H 0 0 0 0 0 0 -5.9902 11.0027 0.5220 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 M END > ZINC01437736 > 2_S_12_4_1_3 > 4_S_26_6_2_5 > 6_R_25_8_4_7 > 8_R_24_10_6_9 > 10_S_12_13_8_11 > 18.9918 > 6.05644e-05 > 1 > 2_S_12_4_1_3 > 4_S_26_6_2_5 > 6_R_25_8_4_7 > 8_R_24_10_6_9 > 10_S_12_13_8_11 > 13_S_14_10_30 > 2_S_12_4_1_3 > 4_S_26_6_2_5 > 6_R_25_8_4_7 > 8_R_24_10_6_9 > 10_S_12_13_8_11 > 13_S_14_10_30 > ZINC01437736-567 $$$$ ZINC01438251 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -1.4334 4.5307 2.6992 C 0 0 0 0 0 0 -0.6714 3.9488 3.7812 N 0 0 0 0 0 0 0.2985 2.9769 3.6916 C 0 0 0 0 0 0 0.8870 2.6789 4.8353 N 0 0 0 0 0 0 1.8090 1.7387 4.6868 C 0 0 0 0 0 0 2.1668 1.1167 3.5776 N 0 0 0 0 0 0 1.4786 1.5362 2.5312 C 0 0 0 0 0 0 0.5294 2.4599 2.4940 N 0 0 0 0 0 0 1.8067 0.9230 1.3442 N 0 0 0 0 0 0 1.2884 1.2236 0.0284 C 0 0 0 0 0 0 1.7941 0.3779 -0.9819 O 0 0 0 0 0 0 2.4932 1.3449 5.8135 N 0 0 0 0 0 0 2.2702 1.7852 7.1727 C 0 0 0 0 0 0 3.1751 1.2260 8.1003 O 0 0 0 0 0 0 -2.3850 5.4799 3.1298 O 0 0 0 0 0 0 -0.7480 4.9961 1.9888 H 0 0 0 0 0 0 -1.9450 3.7269 2.1669 H 0 0 0 0 0 0 -0.7976 4.3430 4.6986 H 0 0 0 0 0 0 2.5570 0.2541 1.4032 H 0 0 0 0 0 0 1.5140 2.2627 -0.2170 H 0 0 0 0 0 0 0.2011 1.1333 0.0586 H 0 0 0 0 0 0 1.2445 0.4549 -1.7491 H 0 0 0 0 0 0 3.1608 0.6048 5.6715 H 0 0 0 0 0 0 2.3558 2.8729 7.2011 H 0 0 0 0 0 0 1.2479 1.5399 7.4653 H 0 0 0 0 0 0 3.1188 1.7118 8.9113 H 0 0 0 0 0 0 -2.9826 5.6585 2.4171 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 21 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 M END > ZINC01438251 > -207.037 > 0.000134292 > 1 > ZINC01438251-568 $$$$ ZINC01440898 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.3905 -2.9468 6.9773 C 0 0 0 0 0 0 1.3461 -1.8402 6.8818 C 0 0 0 0 0 0 0.6272 -1.6207 7.8554 O 0 0 0 0 0 0 1.2534 -1.0790 5.6026 C 0 0 0 0 0 0 0.3243 -0.0204 5.4945 C 0 0 0 0 0 0 0.2155 0.7224 4.3028 C 0 0 0 0 0 0 1.0285 0.4189 3.1927 C 0 0 0 0 0 0 1.9579 -0.6407 3.2948 C 0 0 0 0 0 0 2.0704 -1.3815 4.4878 C 0 0 0 0 0 0 0.8854 1.1614 2.0763 N 0 0 0 0 0 0 1.7542 1.0566 0.9104 C 0 0 1 0 0 0 1.7489 0.0094 0.6014 H 0 0 0 0 0 0 1.1888 1.9234 -0.2369 C 0 0 2 0 0 0 1.6908 1.6228 -1.1586 H 0 0 0 0 0 0 1.4262 3.4280 0.0123 C 0 0 2 0 0 0 1.2282 3.9671 -0.9151 H 0 0 0 0 0 0 2.8629 3.7294 0.4795 C 0 0 1 0 0 0 2.8963 4.7396 0.8906 H 0 0 0 0 0 0 3.3390 2.7392 1.5709 C 0 0 1 0 0 0 2.7744 2.9526 2.4803 H 0 0 0 0 0 0 3.0828 1.3937 1.1578 O 0 0 0 0 0 0 4.8385 2.8645 1.8965 C 0 0 0 0 0 0 5.1167 2.3736 3.1971 O 0 0 0 0 0 0 3.7448 3.7268 -0.6325 O 0 0 0 0 0 0 0.4505 3.8905 0.9284 O 0 0 0 0 0 0 -0.2068 1.7014 -0.3389 O 0 0 0 0 0 0 3.3882 -2.5417 6.8109 H 0 0 0 0 0 0 2.3649 -3.4010 7.9676 H 0 0 0 0 0 0 2.1908 -3.7218 6.2381 H 0 0 0 0 0 0 -0.3101 0.2311 6.3332 H 0 0 0 0 0 0 -0.5026 1.5279 4.2537 H 0 0 0 0 0 0 2.6124 -0.8891 2.4727 H 0 0 0 0 0 0 2.7994 -2.1766 4.5258 H 0 0 0 0 0 0 0.5327 2.1028 2.2271 H 0 0 0 0 0 0 5.4345 2.3371 1.1504 H 0 0 0 0 0 0 5.1425 3.9114 1.8644 H 0 0 0 0 0 0 6.0521 2.2827 3.2901 H 0 0 0 0 0 0 3.4883 4.4228 -1.2188 H 0 0 0 0 0 0 -0.3625 3.5359 0.5815 H 0 0 0 0 0 0 -0.4088 1.1733 0.4279 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC01440898 > 11_R_21_10_13_12 > 13_S_26_11_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 30.3682 > 7.02275e-05 > 1 > 11_R_21_10_13_12 > 13_S_26_11_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 11_R_21_10_13_12 > 13_S_26_11_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > ZINC01440898-569 $$$$ ZINC01444144 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.3013 3.8931 0.4077 C 0 0 0 0 0 0 1.0869 3.1177 -0.0767 C 0 0 0 0 0 0 -0.0770 3.8238 -0.4434 C 0 0 0 0 0 0 -1.2176 3.1318 -0.8905 C 0 0 0 0 0 0 -1.2115 1.7219 -0.9782 C 0 0 0 0 0 0 -0.0426 1.0203 -0.6087 C 0 0 0 0 0 0 1.1088 1.7045 -0.1583 C 0 0 0 0 0 0 2.2312 1.0448 0.1937 N 0 0 0 0 0 0 2.3620 -0.3915 0.3045 C 0 0 2 0 0 0 1.5402 -0.7575 0.9249 H 0 0 0 0 0 0 3.7337 -0.6972 0.9455 C 0 0 2 0 0 0 4.5304 -0.3292 0.2955 H 0 0 0 0 0 0 3.8291 -2.2148 1.1195 C 0 0 1 0 0 0 3.0276 -2.5767 1.7676 H 0 0 0 0 0 0 3.7296 -2.8716 -0.2582 C 0 0 2 0 0 0 4.5643 -2.5580 -0.8886 H 0 0 0 0 0 0 2.4036 -2.4313 -0.9109 C 0 0 0 0 0 0 2.3424 -1.0051 -0.9523 O 0 0 0 0 0 0 3.7881 -4.2747 -0.0726 O 0 0 0 0 0 0 5.0750 -2.5578 1.6930 O 0 0 0 0 0 0 3.8739 -0.1365 2.2289 O 0 0 0 0 0 0 -2.4047 0.9919 -1.4489 N 0 3 0 0 0 0 -2.3637 -0.2343 -1.4780 O 0 0 0 0 0 0 -3.3863 1.6455 -1.7881 O 0 5 0 0 0 0 3.1466 3.7306 -0.2614 H 0 0 0 0 0 0 2.1040 4.9645 0.4460 H 0 0 0 0 0 0 2.5834 3.5690 1.4102 H 0 0 0 0 0 0 -0.1025 4.9022 -0.3830 H 0 0 0 0 0 0 -2.1019 3.6880 -1.1680 H 0 0 0 0 0 0 -0.0394 -0.0560 -0.6887 H 0 0 0 0 0 0 3.0622 1.5674 0.4319 H 0 0 0 0 0 0 1.5445 -2.8196 -0.3608 H 0 0 0 0 0 0 2.3321 -2.8167 -1.9283 H 0 0 0 0 0 0 3.7248 -4.6918 -0.9200 H 0 0 0 0 0 0 5.1561 -3.4932 1.5413 H 0 0 0 0 0 0 4.5514 -0.6649 2.6376 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC01444144 > 9_S_18_8_11_10 > 11_S_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > 3.69714 > 7.23487e-05 > 1 > 9_S_18_8_11_10 > 11_S_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > 9_S_18_8_11_10 > 11_S_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > ZINC01444144-570 $$$$ ZINC01444219 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.4321 0.5423 2.0426 C 0 0 0 0 0 0 -1.9719 0.5189 0.5786 C 0 0 1 0 0 0 -2.0582 -0.5064 0.2140 H 0 0 0 0 0 0 -2.7827 1.4496 -0.3457 C 0 0 2 0 0 0 -3.8175 1.1061 -0.3958 H 0 0 0 0 0 0 -2.1714 1.4354 -1.7565 C 0 0 2 0 0 0 -2.3374 0.4573 -2.2107 H 0 0 0 0 0 0 -0.6588 1.7277 -1.7211 C 0 0 2 0 0 0 -0.2259 1.5544 -2.7083 H 0 0 0 0 0 0 0.0241 0.7766 -0.7134 C 0 0 2 0 0 0 -0.0272 -0.2587 -1.0579 H 0 0 0 0 0 0 -0.6008 0.8990 0.5313 O 0 0 0 0 0 0 1.4154 1.1582 -0.6438 N 0 0 0 0 0 0 2.3583 0.5172 0.0740 C 0 0 0 0 0 0 2.1154 -0.7134 0.7248 C 0 0 0 0 0 0 3.1353 -1.3464 1.4628 C 0 0 0 0 0 0 4.4197 -0.7611 1.5636 C 0 0 0 0 0 0 4.6569 0.4692 0.9108 C 0 0 0 0 0 0 3.6362 1.1017 0.1746 C 0 0 0 0 0 0 5.5239 -1.4009 2.3359 C 0 0 0 0 0 0 6.6500 -0.9173 2.4373 O 0 0 0 0 0 0 5.2305 -2.7249 3.0328 C 0 0 0 0 0 0 -0.4197 3.0783 -1.3624 O 0 0 0 0 0 0 -2.8121 2.4154 -2.5440 O 0 0 0 0 0 0 -2.7861 2.7693 0.1875 O 0 0 0 0 0 0 -3.4892 0.2906 2.1304 H 0 0 0 0 0 0 -1.8689 -0.1832 2.6300 H 0 0 0 0 0 0 -2.2727 1.5181 2.5012 H 0 0 0 0 0 0 1.5585 2.1403 -0.8563 H 0 0 0 0 0 0 1.1447 -1.1826 0.6779 H 0 0 0 0 0 0 2.9073 -2.2832 1.9480 H 0 0 0 0 0 0 5.6297 0.9372 0.9727 H 0 0 0 0 0 0 3.8480 2.0413 -0.3147 H 0 0 0 0 0 0 4.9412 -3.4813 2.3041 H 0 0 0 0 0 0 6.1187 -3.0756 3.5580 H 0 0 0 0 0 0 4.4282 -2.6015 3.7594 H 0 0 0 0 0 0 -0.9035 3.1980 -0.5488 H 0 0 0 0 0 0 -2.5577 3.2410 -2.1471 H 0 0 0 0 0 0 -3.0877 2.7188 1.0827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC01444219 > 2_S_12_4_1_3 > 4_R_25_6_2_5 > 6_R_24_8_4_7 > 8_R_23_10_6_9 > 10_S_12_13_8_11 > 11.5023 > 7.14157e-05 > 1 > 2_S_12_4_1_3 > 4_R_25_6_2_5 > 6_R_24_8_4_7 > 8_R_23_10_6_9 > 10_S_12_13_8_11 > 2_S_12_4_1_3 > 4_R_25_6_2_5 > 6_R_24_8_4_7 > 8_R_23_10_6_9 > 10_S_12_13_8_11 > ZINC01444219-571 $$$$ ZINC01445818 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -6.2191 5.3537 -4.1981 C 0 0 0 0 0 0 -6.4940 4.0830 -3.4016 C 0 0 0 0 0 0 -7.6565 3.6982 -3.2867 O 0 0 0 0 0 0 -5.3283 3.3722 -2.8011 C 0 0 0 0 0 0 -5.5492 2.1965 -2.0493 C 0 0 0 0 0 0 -4.4709 1.4998 -1.4696 C 0 0 0 0 0 0 -3.1503 1.9645 -1.6279 C 0 0 0 0 0 0 -2.9235 3.1387 -2.3804 C 0 0 0 0 0 0 -4.0011 3.8361 -2.9615 C 0 0 0 0 0 0 -2.1501 1.2679 -1.0542 N 0 0 0 0 0 0 -0.7589 1.6669 -1.0367 C 0 0 1 0 0 0 -0.7119 2.7029 -0.6910 H 0 0 0 0 0 0 -0.0005 0.7204 -0.0787 C 0 0 1 0 0 0 -0.1113 -0.3072 -0.4296 H 0 0 0 0 0 0 1.4842 1.1241 -0.0312 C 0 0 1 0 0 0 2.0532 0.3641 0.5074 H 0 0 0 0 0 0 2.0769 1.2903 -1.4408 C 0 0 1 0 0 0 2.2348 0.3030 -1.8788 H 0 0 0 0 0 0 1.1323 2.0962 -2.3545 C 0 0 0 0 0 0 -0.1780 1.5456 -2.2982 O 0 0 0 0 0 0 3.3233 1.9609 -1.3085 O 0 0 0 0 0 0 1.6462 2.3482 0.6684 O 0 0 0 0 0 0 -0.4655 0.8449 1.2434 O 0 0 0 0 0 0 -5.5762 5.1356 -5.0502 H 0 0 0 0 0 0 -7.1543 5.7709 -4.5710 H 0 0 0 0 0 0 -5.7373 6.1000 -3.5673 H 0 0 0 0 0 0 -6.5540 1.8214 -1.9124 H 0 0 0 0 0 0 -4.6717 0.6056 -0.8979 H 0 0 0 0 0 0 -1.9224 3.5138 -2.5305 H 0 0 0 0 0 0 -3.7837 4.7269 -3.5307 H 0 0 0 0 0 0 -2.3516 0.3921 -0.5925 H 0 0 0 0 0 0 1.1012 3.1478 -2.0628 H 0 0 0 0 0 0 1.4845 2.0653 -3.3857 H 0 0 0 0 0 0 3.7352 1.9977 -2.1604 H 0 0 0 0 0 0 2.4920 2.6634 0.3584 H 0 0 0 0 0 0 -0.0156 1.6227 1.5622 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC01445818 > 11_R_20_10_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_R_21_15_19_18 > 14.1823 > 8.03885e-05 > 1 > 11_R_20_10_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_R_21_15_19_18 > 11_R_20_10_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_R_21_15_19_18 > ZINC01445818-572 $$$$ ZINC01448962 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.8569 1.4817 -5.3699 C 0 0 0 0 0 0 3.1473 2.1086 -4.1792 C 0 0 0 0 0 0 3.3374 3.2889 -3.9024 O 0 0 0 0 0 0 2.3302 1.3115 -3.4833 N 0 0 0 0 0 0 1.4960 1.7442 -2.3625 C 0 0 1 0 0 0 1.4117 2.8333 -2.3466 H 0 0 0 0 0 0 0.0940 1.1359 -2.5359 C 0 0 1 0 0 0 0.1697 0.0481 -2.5948 H 0 0 0 0 0 0 -0.8019 1.5149 -1.3513 C 0 0 2 0 0 0 -0.9531 2.5966 -1.3311 H 0 0 0 0 0 0 -0.1279 1.0588 -0.0359 C 0 0 1 0 0 0 -0.0392 -0.0296 -0.0158 H 0 0 0 0 0 0 1.1638 1.6542 0.0336 O 0 0 0 0 0 0 2.0658 1.2652 -1.0005 C 0 0 2 0 0 0 2.1357 0.1760 -1.0139 H 0 0 0 0 0 0 3.7470 1.8763 -0.6912 S 0 0 0 0 0 0 4.4672 0.9118 0.6039 C 0 0 0 0 0 0 3.6796 0.1034 1.4525 C 0 0 0 0 0 0 4.2898 -0.6496 2.4751 C 0 0 0 0 0 0 5.6858 -0.5969 2.6542 C 0 0 0 0 0 0 6.4725 0.2120 1.8113 C 0 0 0 0 0 0 5.8627 0.9656 0.7892 C 0 0 0 0 0 0 -0.8584 1.5494 1.2215 C 0 0 0 0 0 0 -0.2168 0.9972 2.3507 O 0 0 0 0 0 0 -2.0474 0.8698 -1.5737 O 0 0 0 0 0 0 -0.5516 1.5968 -3.7041 O 0 0 0 0 0 0 3.1324 1.1191 -6.0989 H 0 0 0 0 0 0 4.4934 2.2186 -5.8607 H 0 0 0 0 0 0 4.4843 0.6509 -5.0480 H 0 0 0 0 0 0 2.1852 0.3772 -3.8261 H 0 0 0 0 0 0 2.6085 0.0529 1.3398 H 0 0 0 0 0 0 3.6853 -1.2660 3.1249 H 0 0 0 0 0 0 6.1530 -1.1737 3.4399 H 0 0 0 0 0 0 7.5431 0.2572 1.9485 H 0 0 0 0 0 0 6.4663 1.5879 0.1444 H 0 0 0 0 0 0 -0.8548 2.6389 1.2829 H 0 0 0 0 0 0 -1.8984 1.2221 1.2200 H 0 0 0 0 0 0 0.6826 1.2986 2.3339 H 0 0 0 0 0 0 -2.6660 1.1529 -0.9155 H 0 0 0 0 0 0 -1.4651 1.3615 -3.5852 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 26 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC01448962 > 5_S_4_14_7_6 > 7_S_26_9_5_8 > 9_R_25_11_7_10 > 11_S_13_9_23_12 > 14_R_16_13_5_15 > -3.54822 > 0.000128214 > 1 > 5_S_4_14_7_6 > 7_S_26_9_5_8 > 9_R_25_11_7_10 > 11_S_13_9_23_12 > 14_R_16_13_5_15 > 5_S_4_14_7_6 > 7_S_26_9_5_8 > 9_R_25_11_7_10 > 11_S_13_9_23_12 > 14_R_16_13_5_15 > ZINC01448962-573 $$$$ ZINC01448964 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -6.5475 2.7990 -2.0433 C 0 0 0 0 0 0 -5.8474 3.6562 -3.0922 C 0 0 0 0 0 0 -6.4873 4.0243 -4.0757 O 0 0 0 0 0 0 -4.4144 4.0023 -2.8641 C 0 0 0 0 0 0 -3.7299 4.7755 -3.8278 C 0 0 0 0 0 0 -2.3766 5.1178 -3.6431 C 0 0 0 0 0 0 -1.6763 4.7030 -2.4950 C 0 0 0 0 0 0 -2.3593 3.9259 -1.5263 C 0 0 0 0 0 0 -3.7131 3.5802 -1.7100 C 0 0 0 0 0 0 -0.3558 5.0892 -2.4084 O 0 0 0 0 0 0 0.3393 4.8495 -1.2292 C 0 0 2 0 0 0 -0.2596 5.2044 -0.3870 H 0 0 0 0 0 0 1.6924 5.6068 -1.2889 C 0 0 2 0 0 0 2.2687 5.2234 -2.1342 H 0 0 0 0 0 0 2.4104 5.3078 0.0359 C 0 0 1 0 0 0 1.8115 5.6668 0.8757 H 0 0 0 0 0 0 2.6365 3.7999 0.1758 C 0 0 2 0 0 0 3.2820 3.4400 -0.6285 H 0 0 0 0 0 0 1.2609 3.0934 0.1080 C 0 0 1 0 0 0 0.6488 3.3810 0.9657 H 0 0 0 0 0 0 0.6105 3.4809 -1.0996 O 0 0 0 0 0 0 1.3658 1.5649 0.0272 C 0 0 0 0 0 0 0.0586 1.0342 0.0605 O 0 0 0 0 0 0 3.2829 3.6103 1.4258 O 0 0 0 0 0 0 3.6756 5.9315 0.1056 O 0 0 0 0 0 0 1.5283 7.0527 -1.4085 N 0 0 0 0 0 0 1.3922 7.7166 -2.5603 C 0 0 0 0 0 0 1.3274 7.1660 -3.6547 O 0 0 0 0 0 0 1.3368 9.2341 -2.4674 C 0 0 0 0 0 0 -6.5549 3.3083 -1.0803 H 0 0 0 0 0 0 -7.5791 2.6125 -2.3413 H 0 0 0 0 0 0 -6.0419 1.8398 -1.9381 H 0 0 0 0 0 0 -4.2413 5.1100 -4.7201 H 0 0 0 0 0 0 -1.8641 5.7082 -4.3899 H 0 0 0 0 0 0 -1.8644 3.5731 -0.6347 H 0 0 0 0 0 0 -4.1963 2.9849 -0.9497 H 0 0 0 0 0 0 1.9257 1.1668 0.8739 H 0 0 0 0 0 0 1.8755 1.2498 -0.8848 H 0 0 0 0 0 0 -0.4046 1.3987 -0.6834 H 0 0 0 0 0 0 3.5119 2.6967 1.5219 H 0 0 0 0 0 0 4.1294 5.4767 0.8074 H 0 0 0 0 0 0 1.7002 7.5887 -0.5734 H 0 0 0 0 0 0 0.4883 9.5502 -1.8611 H 0 0 0 0 0 0 2.2539 9.6239 -2.0260 H 0 0 0 0 0 0 1.2259 9.6696 -3.4610 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC01448964 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_S_25_17_13_16 > 17_R_24_19_15_18 > 19_S_21_17_22_20 > 10.2556 > 6.25597e-05 > 1 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_S_25_17_13_16 > 17_R_24_19_15_18 > 19_S_21_17_22_20 > 11_R_10_21_13_12 > 13_S_26_11_15_14 > 15_S_25_17_13_16 > 17_R_24_19_15_18 > 19_S_21_17_22_20 > ZINC01448964-574 $$$$ ZINC01458718 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.3441 -0.3436 -2.3769 C 0 0 0 0 0 0 -1.9495 -0.3933 -3.6475 C 0 0 0 0 0 0 -1.3002 -1.0413 -4.7138 C 0 0 0 0 0 0 -0.0427 -1.6380 -4.5095 C 0 0 0 0 0 0 0.5649 -1.5870 -3.2399 C 0 0 0 0 0 0 -0.0801 -0.9424 -2.1632 C 0 0 0 0 0 0 0.5437 -0.9216 -0.9677 N 0 0 0 0 0 0 0.0220 -0.2370 0.2107 C 0 0 1 0 0 0 -0.9932 -0.6077 0.3690 H 0 0 0 0 0 0 0.8768 -0.5699 1.4492 C 0 0 2 0 0 0 0.3281 -0.2345 2.3322 H 0 0 0 0 0 0 2.2403 0.1300 1.3579 C 0 0 1 0 0 0 2.8304 -0.2975 0.5458 H 0 0 0 0 0 0 2.0777 1.6335 1.1297 C 0 0 1 0 0 0 3.0549 2.0649 0.9073 H 0 0 0 0 0 0 1.1230 1.9085 -0.0566 C 0 0 1 0 0 0 1.6331 1.5930 -0.9686 H 0 0 0 0 0 0 -0.0833 1.1475 0.0747 O 0 0 0 0 0 0 0.7466 3.3935 -0.1918 C 0 0 0 0 0 0 0.3835 3.6927 -1.5289 O 0 0 0 0 0 0 1.6487 2.2075 2.3480 O 0 0 0 0 0 0 2.9021 -0.1036 2.5885 O 0 0 0 0 0 0 1.1125 -1.9605 1.5236 O 0 0 0 0 0 0 -2.0428 -1.1040 -6.2687 Cl 0 0 0 0 0 0 -1.8604 0.1771 -1.5843 H 0 0 0 0 0 0 -2.9109 0.0723 -3.8053 H 0 0 0 0 0 0 0.4551 -2.1340 -5.3294 H 0 0 0 0 0 0 1.5299 -2.0532 -3.1063 H 0 0 0 0 0 0 1.5416 -1.0752 -0.9869 H 0 0 0 0 0 0 -0.0614 3.6453 0.4966 H 0 0 0 0 0 0 1.5967 4.0234 0.0736 H 0 0 0 0 0 0 -0.0313 4.5418 -1.5434 H 0 0 0 0 0 0 2.1003 1.6881 3.0084 H 0 0 0 0 0 0 2.7157 -1.0160 2.7884 H 0 0 0 0 0 0 0.7100 -2.3259 0.7444 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC01458718 > 8_R_18_7_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > 15.779 > 0.000102979 > 1 > 8_R_18_7_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > 8_R_18_7_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > ZINC01458718-575 $$$$ ZINC01462242 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 2.8220 0.0509 -0.1985 C 0 0 0 0 0 0 2.8062 1.4102 0.1583 C 0 0 0 0 0 0 1.5801 2.0741 0.3451 C 0 0 0 0 0 0 0.3550 1.3814 0.1762 C 0 0 0 0 0 0 0.3709 0.0124 -0.1763 C 0 0 0 0 0 0 1.6116 -0.6465 -0.3653 C 0 0 0 0 0 0 -0.8543 -0.6055 -0.3137 O 0 0 0 0 0 0 -0.8846 -1.9855 -0.6728 C 0 0 0 0 0 0 -2.3361 -2.4694 -0.7143 C 0 0 0 0 0 0 -2.6219 -3.5369 -1.2553 O 0 0 0 0 0 0 -3.2546 -1.6881 -0.1312 N 0 0 0 0 0 0 -4.6002 -2.0530 -0.1045 N 0 0 0 0 0 0 -0.8843 1.9654 0.3338 O 0 0 0 0 0 0 -0.9466 3.3441 0.6936 C 0 0 0 0 0 0 -2.4100 3.7880 0.7589 C 0 0 0 0 0 0 -2.7161 4.8474 1.3048 O 0 0 0 0 0 0 -3.3161 2.9816 0.1907 N 0 0 0 0 0 0 -4.6714 3.3094 0.1861 N 0 0 0 0 0 0 3.7638 -0.4588 -0.3435 H 0 0 0 0 0 0 3.7360 1.9456 0.2881 H 0 0 0 0 0 0 1.6096 3.1177 0.6180 H 0 0 0 0 0 0 1.6654 -1.6889 -0.6389 H 0 0 0 0 0 0 -0.4327 -2.1377 -1.6541 H 0 0 0 0 0 0 -0.3453 -2.5899 0.0577 H 0 0 0 0 0 0 -2.9579 -0.8259 0.3067 H 0 0 0 0 0 0 -5.0643 -1.6692 -0.9259 H 0 0 0 0 0 0 -4.6455 -3.0695 -0.1878 H 0 0 0 0 0 0 -0.4831 3.5089 1.6675 H 0 0 0 0 0 0 -0.4361 3.9630 -0.0455 H 0 0 0 0 0 0 -3.0030 2.1278 -0.2521 H 0 0 0 0 0 0 -5.1113 2.9132 1.0149 H 0 0 0 0 0 0 -4.7433 4.3244 0.2703 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC01462242 > 19.1712 > 0.000104162 > 1 > ZINC01462242-576 $$$$ ZINC01464264 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 7.9386 2.3581 -1.4422 C 0 0 0 0 0 0 6.5995 1.6380 -1.3988 C 0 0 0 0 0 0 5.9990 1.3783 -2.4370 O 0 0 0 0 0 0 6.1221 1.3223 -0.1939 N 0 0 0 0 0 0 4.8355 0.6884 0.0578 C 0 0 1 0 0 0 4.6407 -0.0247 -0.7456 H 0 0 0 0 0 0 4.8942 -0.0551 1.4154 C 0 0 1 0 0 0 5.8331 -0.6090 1.4691 H 0 0 0 0 0 0 4.8218 0.9175 2.6095 C 0 0 2 0 0 0 4.6344 0.3468 3.5207 H 0 0 0 0 0 0 3.6917 1.9607 2.4204 C 0 0 2 0 0 0 2.7366 1.4322 2.4503 H 0 0 0 0 0 0 3.8647 2.5887 1.1507 O 0 0 0 0 0 0 3.7044 1.7444 0.0447 C 0 0 2 0 0 0 3.7782 2.3446 -0.8649 H 0 0 0 0 0 0 2.4775 1.0780 0.0219 O 0 0 0 0 0 0 1.3282 1.8073 -0.2024 C 0 0 0 0 0 0 0.1394 1.0715 -0.3785 C 0 0 0 0 0 0 -1.0882 1.7221 -0.6112 C 0 0 0 0 0 0 -1.1437 3.1303 -0.6672 C 0 0 0 0 0 0 0.0403 3.8763 -0.4864 C 0 0 0 0 0 0 1.2664 3.2224 -0.2546 C 0 0 0 0 0 0 -2.4370 3.8113 -0.9078 C 0 0 0 0 0 0 -2.5736 5.0322 -0.9787 O 0 0 0 0 0 0 3.6625 3.0603 3.4976 C 0 0 0 0 0 0 2.3804 3.6561 3.5638 O 0 0 0 0 0 0 6.0851 1.5520 2.7770 O 0 0 0 0 0 0 3.8971 -1.0528 1.5287 O 0 0 0 0 0 0 8.7155 1.7497 -0.9796 H 0 0 0 0 0 0 8.2296 2.5561 -2.4743 H 0 0 0 0 0 0 7.8767 3.3109 -0.9167 H 0 0 0 0 0 0 6.6208 1.6124 0.6392 H 0 0 0 0 0 0 0.1734 -0.0072 -0.3326 H 0 0 0 0 0 0 -1.9833 1.1312 -0.7425 H 0 0 0 0 0 0 0.0113 4.9567 -0.5179 H 0 0 0 0 0 0 2.1442 3.8323 -0.1041 H 0 0 0 0 0 0 -3.2851 3.1358 -1.0220 H 0 0 0 0 0 0 3.8784 2.6344 4.4780 H 0 0 0 0 0 0 4.4217 3.8167 3.2946 H 0 0 0 0 0 0 2.4355 4.4658 4.0478 H 0 0 0 0 0 0 6.0820 2.0082 3.6045 H 0 0 0 0 0 0 3.8406 -1.5188 0.7077 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC01464264 > 5_S_4_14_7_6 > 7_S_28_9_5_8 > 9_R_27_11_7_10 > 11_R_13_9_25_12 > 14_R_16_13_5_15 > 18.095 > 0.000125415 > 1 > 5_S_4_14_7_6 > 7_S_28_9_5_8 > 9_R_27_11_7_10 > 11_R_13_9_25_12 > 14_R_16_13_5_15 > 5_S_4_14_7_6 > 7_S_28_9_5_8 > 9_R_27_11_7_10 > 11_R_13_9_25_12 > 14_R_16_13_5_15 > ZINC01464264-577 $$$$ ZINC01481792 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -3.9339 3.8805 -1.8823 C 0 0 0 0 0 0 -5.1141 3.2578 -1.9904 N 0 0 0 0 0 0 -5.1487 1.9189 -2.1536 C 0 0 0 0 0 0 -3.9313 1.2021 -2.2094 C 0 0 0 0 0 0 -2.7636 2.0007 -2.0847 C 0 0 0 0 0 0 -2.7065 3.3521 -1.9131 N 0 0 0 0 0 0 -1.7271 1.0980 -2.1682 N 0 0 0 0 0 0 -2.2946 -0.1466 -2.3136 C 0 0 0 0 0 0 -3.6030 -0.1437 -2.3573 N 0 0 0 0 0 0 -0.3840 1.3788 -2.0967 O 0 0 0 0 0 0 0.0500 1.3446 -0.7459 C 0 0 2 0 0 0 -0.5303 2.0394 -0.1331 H 0 0 0 0 0 0 1.5360 1.7030 -0.6570 C 0 0 1 0 0 0 1.6798 2.7827 -0.5934 H 0 0 0 0 0 0 2.0300 0.9249 0.5636 C 0 0 2 0 0 0 2.8761 0.2870 0.3005 H 0 0 0 0 0 0 0.8132 0.0777 0.9923 C 0 0 1 0 0 0 0.2722 0.5781 1.7986 H 0 0 0 0 0 0 -0.0084 0.0554 -0.1688 O 0 0 0 0 0 0 1.1747 -1.3629 1.3857 C 0 0 0 0 0 0 0.0784 -1.9844 2.0309 O 0 0 0 0 0 0 2.4297 1.8200 1.5842 O 0 0 0 0 0 0 2.1719 1.2077 -1.8178 O 0 0 0 0 0 0 -6.3421 1.3288 -2.2525 N 0 0 0 0 0 0 -3.9816 4.9535 -1.7527 H 0 0 0 0 0 0 -1.7032 -1.0494 -2.3775 H 0 0 0 0 0 0 1.4821 -1.9393 0.5122 H 0 0 0 0 0 0 2.0144 -1.3532 2.0821 H 0 0 0 0 0 0 0.3127 -2.8737 2.2485 H 0 0 0 0 0 0 3.1898 2.2924 1.2758 H 0 0 0 0 0 0 1.4789 1.1578 -2.4681 H 0 0 0 0 0 0 -6.3746 0.3260 -2.3640 H 0 0 0 0 0 0 -7.1786 1.8866 -2.2005 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 24 33 1 0 0 0 M END > ZINC01481792 > 11_R_10_19_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 10.5353 > 5.99867e-05 > 1 > 11_R_10_19_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 11_R_10_19_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC01481792-578 $$$$ ZINC01481884 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -5.6850 1.3436 -3.5422 C 0 0 0 0 0 0 -6.2628 2.4644 -3.9902 N 0 0 0 0 0 0 -5.8268 3.6590 -3.5410 C 0 0 0 0 0 0 -4.7659 3.6972 -2.6058 C 0 0 0 0 0 0 -4.2516 2.4298 -2.2231 C 0 0 0 0 0 0 -4.6852 1.2150 -2.6649 N 0 0 0 0 0 0 -3.2433 2.7076 -1.3184 N 0 0 0 0 0 0 -3.2151 4.0853 -1.2190 C 0 0 0 0 0 0 -4.0896 4.7199 -1.9543 N 0 0 0 0 0 0 -2.3773 1.7501 -0.6473 C 0 0 1 0 0 0 -2.8101 0.7521 -0.7403 H 0 0 0 0 0 0 -0.9307 1.7546 -1.2035 C 0 0 1 0 0 0 -0.6646 2.7688 -1.5084 H 0 0 0 0 0 0 -0.0265 1.3502 -0.0162 C 0 0 1 0 0 0 0.9749 1.7796 -0.0704 H 0 0 0 0 0 0 -0.7788 1.8332 1.2121 C 0 0 2 0 0 0 -2.2087 2.0215 0.8289 C 0 0 1 0 0 0 -3.0096 1.7793 1.5243 H 0 0 0 0 0 0 -1.3880 3.1407 1.1800 O 0 0 0 0 0 0 -0.2935 1.3726 2.5753 C 0 0 0 0 0 0 1.0230 1.8357 2.8224 O 0 0 0 0 0 0 0.0079 -0.0635 -0.0853 O 0 0 0 0 0 0 -0.7660 0.8735 -2.3098 O 0 0 0 0 0 0 -6.4237 4.7596 -4.0050 N 0 0 0 0 0 0 -6.0797 0.4198 -3.9432 H 0 0 0 0 0 0 -2.5206 4.6156 -0.5803 H 0 0 0 0 0 0 -0.9688 1.7383 3.3494 H 0 0 0 0 0 0 -0.3096 0.2823 2.6097 H 0 0 0 0 0 0 1.3291 1.4640 3.6361 H 0 0 0 0 0 0 -0.3089 -0.2498 -0.9694 H 0 0 0 0 0 0 0.0032 1.1380 -2.7956 H 0 0 0 0 0 0 -6.1023 5.6561 -3.6708 H 0 0 0 0 0 0 -7.1740 4.6748 -4.6708 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 23 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 22 1 0 0 0 16 19 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 24 33 1 0 0 0 M END > ZINC01481884 > 10_S_7_17_12_11 > 12_S_23_14_10_13 > 14_S_22_16_12_15 > 16_S_19_14_17_20 > 17_S_19_16_10_18 > 31.1881 > 9.76035e-05 > 1 > 10_S_7_17_12_11 > 12_S_23_14_10_13 > 14_S_22_16_12_15 > 16_S_19_14_17_20 > 17_S_19_16_10_18 > 10_S_7_17_12_11 > 12_S_23_14_10_13 > 14_S_22_16_12_15 > 16_S_19_14_17_20 > 17_S_19_16_10_18 > ZINC01481884-579 $$$$ ZINC01482003 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -0.8271 -2.9319 -5.6483 C 0 0 0 0 0 0 -2.1170 -2.3769 -6.0609 N 0 0 1 0 0 0 -3.4438 -2.4048 -4.9734 S 0 0 0 0 0 0 -3.4481 -3.7275 -4.3329 O 0 0 0 0 0 0 -4.6133 -1.9306 -5.7278 O 0 0 0 0 0 0 -2.9895 -1.1620 -3.7395 C 0 0 0 0 0 0 -2.2581 -1.6261 -2.6305 C 0 0 0 0 0 0 -1.8547 -0.7365 -1.6181 C 0 0 0 0 0 0 -2.1961 0.6340 -1.6990 C 0 0 0 0 0 0 -2.9279 1.0983 -2.8110 C 0 0 0 0 0 0 -3.3297 0.2181 -3.8388 C 0 0 0 0 0 0 -4.0143 0.7364 -4.8746 N 0 0 0 0 0 0 -1.7570 1.7740 -0.4751 Cl 0 0 0 0 0 0 -0.8998 -1.4076 -0.2508 S 0 0 0 0 0 0 0.3602 -0.6595 -0.1628 O 0 0 0 0 0 0 -0.8955 -2.8736 -0.3545 O 0 0 0 0 0 0 -1.8192 -1.0086 1.1412 N 0 0 2 0 0 0 -3.0946 -1.6829 1.3822 C 0 0 0 0 0 0 -0.1411 -2.9577 -6.4951 H 0 0 0 0 0 0 -0.3825 -2.3296 -4.8560 H 0 0 0 0 0 0 -0.9563 -3.9515 -5.2810 H 0 0 0 0 0 0 -2.0692 -1.4925 -6.5649 H 0 0 0 0 0 0 -1.9998 -2.6729 -2.5627 H 0 0 0 0 0 0 -3.1744 2.1490 -2.8655 H 0 0 0 0 0 0 -4.5226 0.0874 -5.4773 H 0 0 0 0 0 0 -4.4429 1.6493 -4.8046 H 0 0 0 0 0 0 -1.8115 -0.0036 1.3157 H 0 0 0 0 0 0 -3.4984 -1.3886 2.3510 H 0 0 0 0 0 0 -3.8173 -1.4281 0.6069 H 0 0 0 0 0 0 -2.9520 -2.7650 1.3836 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC01482003 > 8.58621 > 8.12633e-05 > 1 > 2_S_3_1_22 > 17_S_14_18_27 > 2_S_3_1_22 > 17_S_14_18_27 > ZINC01482003-580 $$$$ ZINC01482022 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.0524 2.1683 1.0019 C 0 0 0 0 0 0 1.2940 3.0984 -0.1902 C 0 0 0 0 0 0 2.4234 3.5448 -0.3753 O 0 0 0 0 0 0 0.1725 3.4437 -1.0701 C 0 0 0 0 0 0 -1.0483 2.9095 -0.8768 C 0 0 0 0 0 0 -1.3536 2.0170 0.1349 N 0 0 0 0 0 0 -0.3550 1.5501 1.0247 C 0 0 0 0 0 0 -0.5882 0.6676 1.8526 O 0 0 0 0 0 0 -2.7452 1.4168 0.1730 C 0 0 2 0 0 0 -3.3275 1.9626 -0.5706 H 0 0 0 0 0 0 -3.4103 1.4755 1.5641 C 0 0 2 0 0 0 -2.8011 2.0012 2.3004 H 0 0 0 0 0 0 -3.6214 0.0035 1.9237 C 0 0 2 0 0 0 -2.8169 -0.3365 2.5781 H 0 0 0 0 0 0 -3.5439 -0.7098 0.5641 C 0 0 1 0 0 0 -4.5237 -0.6967 0.0819 H 0 0 0 0 0 0 -2.6455 0.0777 -0.2052 O 0 0 0 0 0 0 -2.9687 -2.1301 0.6411 C 0 0 0 0 0 0 -3.1293 -2.7511 -0.6157 O 0 0 0 0 0 0 -4.8863 -0.1737 2.5660 O 0 0 0 0 0 0 -4.6864 2.0754 1.5115 O 0 0 0 0 0 0 1.2081 2.7279 1.9235 H 0 0 0 0 0 0 1.7905 1.3671 0.9792 H 0 0 0 0 0 0 0.3606 4.1325 -1.8815 H 0 0 0 0 0 0 -1.8272 3.1967 -1.5683 H 0 0 0 0 0 0 -1.9151 -2.1119 0.9251 H 0 0 0 0 0 0 -3.4999 -2.7207 1.3881 H 0 0 0 0 0 0 -2.7367 -2.1813 -1.2634 H 0 0 0 0 0 0 -4.9876 -1.0885 2.7905 H 0 0 0 0 0 0 -5.2241 1.4409 1.9898 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC01482022 > 9_S_17_6_11_10 > 11_S_21_9_13_12 > 13_S_20_11_15_14 > 15_S_17_13_18_16 > 24.8088 > 0.000123426 > 1 > 9_S_17_6_11_10 > 11_S_21_9_13_12 > 13_S_20_11_15_14 > 15_S_17_13_18_16 > 9_S_17_6_11_10 > 11_S_21_9_13_12 > 13_S_20_11_15_14 > 15_S_17_13_18_16 > ZINC01482022-581 $$$$ ZINC01482043 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 1.3518 -2.2995 0.0964 C 0 0 0 0 0 0 1.2634 -0.7814 0.0837 C 0 0 0 0 0 0 2.4585 -0.0322 0.1586 C 0 0 0 0 0 0 2.4337 1.3770 0.1524 C 0 0 0 0 0 0 1.1900 2.0475 0.0676 C 0 0 0 0 0 0 -0.0080 1.3117 0.0008 C 0 0 0 0 0 0 0.0220 -0.0959 0.0091 C 0 0 0 0 0 0 -1.5552 -0.9651 -0.0922 S 0 0 0 0 0 0 -1.5735 -2.0940 0.8461 O 0 0 0 0 0 0 -2.6367 0.0271 -0.1020 O 0 0 0 0 0 0 -1.5263 -1.6235 -1.6577 N 0 0 0 0 0 0 1.0686 3.8407 0.0423 S 0 0 0 0 0 0 1.9186 4.3493 -1.0410 O 0 0 0 0 0 0 -0.3415 4.2400 0.1373 O 0 0 0 0 0 0 1.8046 4.3247 1.4968 N 0 0 0 0 0 0 3.9396 2.2209 0.2568 Cl 0 0 0 0 0 0 0.7808 -2.7356 -0.7232 H 0 0 0 0 0 0 2.3820 -2.6413 -0.0067 H 0 0 0 0 0 0 0.9639 -2.6967 1.0351 H 0 0 0 0 0 0 3.4120 -0.5368 0.2234 H 0 0 0 0 0 0 -0.9525 1.8327 -0.0578 H 0 0 0 0 0 0 -2.2399 -2.3479 -1.7052 H 0 0 0 0 0 0 -1.7324 -0.8831 -2.3248 H 0 0 0 0 0 0 2.8139 4.2277 1.3956 H 0 0 0 0 0 0 1.5568 5.2966 1.6694 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 M END > ZINC01482043 > -39.6298 > 0.000127206 > 1 > ZINC01482043-582 $$$$ ZINC01482132 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.0421 3.5815 -0.1827 C 0 0 0 0 0 0 -1.1825 3.0842 0.0504 C 0 0 0 0 0 0 -1.2842 1.6376 0.2082 C 0 0 0 0 0 0 -2.3298 1.0349 0.4464 O 0 0 0 0 0 0 -0.1345 0.9528 0.0895 N 0 0 0 0 0 0 -0.2038 -0.0452 0.1936 H 0 0 0 0 0 0 1.1053 1.4223 -0.1517 C 0 0 0 0 0 0 2.0822 0.6866 -0.2395 O 0 0 0 0 0 0 1.1570 2.7891 -0.2806 O 0 0 0 0 0 0 -2.4187 3.9711 0.1541 C 0 0 2 0 0 0 -2.1141 5.0140 0.0478 H 0 0 0 0 0 0 -3.2172 3.7898 1.4609 C 0 0 2 0 0 0 -2.7761 3.0790 2.1611 H 0 0 0 0 0 0 -4.6036 3.3377 1.0051 C 0 0 2 0 0 0 -4.6617 2.2482 1.0457 H 0 0 0 0 0 0 -4.6692 3.8135 -0.4536 C 0 0 1 0 0 0 -4.9582 4.8661 -0.4860 H 0 0 0 0 0 0 -3.3282 3.6881 -0.9043 O 0 0 0 0 0 0 -5.5714 2.9472 -1.3494 C 0 0 0 0 0 0 -5.9410 3.6643 -2.5110 O 0 0 0 0 0 0 -5.6123 3.9270 1.8293 O 0 0 0 0 0 0 -3.3856 5.0252 2.1226 O 0 0 0 0 0 0 0.2683 4.6282 -0.3193 H 0 0 0 0 0 0 -5.0691 2.0157 -1.6157 H 0 0 0 0 0 0 -6.4865 2.6798 -0.8201 H 0 0 0 0 0 0 -6.2957 3.0617 -3.1473 H 0 0 0 0 0 0 -6.4626 3.6890 1.4873 H 0 0 0 0 0 0 -4.3215 5.0152 2.3291 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 25 1 0 0 0 20 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 M END > ZINC01482132 > 10_R_18_12_2_11 > 12_R_22_14_10_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 0.027792 > 0.000145165 > 1 > 10_R_18_12_2_11 > 12_R_22_14_10_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 10_R_18_12_2_11 > 12_R_22_14_10_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > ZINC01482132-583 $$$$ ZINC01482170 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -1.0038 2.2690 0.0153 C 0 0 0 0 0 0 0.0253 1.4153 0.0325 C 0 0 0 0 0 0 1.2393 2.1830 -0.1336 C 0 0 0 0 0 0 2.4066 1.8003 -0.1715 O 0 0 0 0 0 0 0.8416 3.4486 -0.2455 N 0 0 0 0 0 0 -0.4791 3.5964 -0.1717 C 0 0 0 0 0 0 -1.0830 4.6606 -0.2503 O 0 0 0 0 0 0 -0.0360 -0.0895 0.2326 C 0 0 2 0 0 0 -1.0690 -0.3670 0.4503 H 0 0 0 0 0 0 0.8758 -0.6315 1.3424 C 0 0 2 0 0 0 1.8129 -0.0822 1.4295 H 0 0 0 0 0 0 1.1432 -2.0510 0.8728 C 0 0 2 0 0 0 2.0901 -2.4351 1.2560 H 0 0 0 0 0 0 1.1363 -1.9320 -0.6619 C 0 0 1 0 0 0 0.7215 -2.8341 -1.1148 H 0 0 0 0 0 0 0.3148 -0.8003 -0.9506 O 0 0 0 0 0 0 2.5343 -1.6501 -1.2501 C 0 0 0 0 0 0 2.5582 -1.9940 -2.6212 O 0 0 0 0 0 0 0.0951 -2.9092 1.3275 O 0 0 0 0 0 0 0.2181 -0.7126 2.5864 O 0 0 0 0 0 0 -2.0473 2.0182 0.1283 H 0 0 0 0 0 0 1.4734 4.2192 -0.3750 H 0 0 0 0 0 0 2.8178 -0.6061 -1.1156 H 0 0 0 0 0 0 3.2928 -2.2540 -0.7505 H 0 0 0 0 0 0 3.2908 -1.5596 -3.0327 H 0 0 0 0 0 0 0.1488 -3.7263 0.8508 H 0 0 0 0 0 0 -0.1978 -1.5738 2.5428 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 24 1 0 0 0 18 25 1 0 0 0 19 26 1 0 0 0 20 27 1 0 0 0 M END > ZINC01482170 > 8_R_16_10_2_9 > 10_R_20_12_8_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > -1.37371 > 8.85683e-05 > 1 > 8_R_16_10_2_9 > 10_R_20_12_8_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > 8_R_16_10_2_9 > 10_R_20_12_8_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > ZINC01482170-584 $$$$ ZINC01482377 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -4.3076 0.9294 -1.9333 C 0 0 0 0 0 0 -5.3937 1.2296 -2.6295 N 0 0 0 0 0 0 -6.4374 0.9337 -1.7509 C 0 0 0 0 0 0 -5.9393 0.4400 -0.5579 C 0 0 0 0 0 0 -4.5480 0.4833 -0.6894 N 0 0 0 0 0 0 -3.5650 0.0687 0.3129 C 0 0 2 0 0 0 -3.8707 0.4860 1.2733 H 0 0 0 0 0 0 -2.1613 0.5465 0.0350 C 0 0 0 0 0 0 -1.2945 -0.4526 -0.1399 C 0 0 0 0 0 0 -1.9431 -1.8037 0.0187 C 0 0 1 0 0 0 -1.4346 -2.4002 0.7775 H 0 0 0 0 0 0 -3.4018 -1.4753 0.4287 C 0 0 2 0 0 0 -3.5457 -1.7517 1.4749 H 0 0 0 0 0 0 -4.3288 -2.2273 -0.3505 O 0 0 0 0 0 0 -1.9868 -2.4962 -1.2063 O 0 0 0 0 0 0 0.1826 -0.3420 -0.4682 C 0 0 0 0 0 0 0.6125 1.0085 -0.4925 O 0 0 0 0 0 0 -6.4688 -0.0540 0.6206 N 0 0 0 0 0 0 -7.7570 -0.1161 0.7674 C 0 0 0 0 0 0 -8.7995 0.1724 -0.1052 N 0 0 0 0 0 0 -8.7627 0.0523 -1.5535 C 0 0 0 0 0 0 -7.8568 1.1047 -2.1854 C 0 0 2 0 0 0 -8.2069 2.1126 -1.9584 H 0 0 0 0 0 0 -7.8245 0.9271 -3.5767 O 0 0 0 0 0 0 -3.3137 1.0383 -2.3437 H 0 0 0 0 0 0 -1.9115 1.5953 -0.0333 H 0 0 0 0 0 0 -5.1674 -1.7805 -0.2753 H 0 0 0 0 0 0 -2.9259 -2.6736 -1.2994 H 0 0 0 0 0 0 0.3571 -0.8037 -1.4415 H 0 0 0 0 0 0 0.7625 -0.9004 0.2676 H 0 0 0 0 0 0 1.4744 1.0445 -0.8816 H 0 0 0 0 0 0 -8.1371 -0.4593 1.7316 H 0 0 0 0 0 0 -9.7437 0.1857 0.2506 H 0 0 0 0 0 0 -8.4203 -0.9480 -1.8242 H 0 0 0 0 0 0 -9.7750 0.1562 -1.9448 H 0 0 0 0 0 0 -6.9003 1.0699 -3.7773 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 22 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 36 1 0 0 0 M END > ZINC01482377 > 6_R_5_12_8_7 > 10_S_15_12_9_11 > 12_R_14_10_6_13 > 22_S_24_3_21_23 > 14.0039 > 0.00011198 > 1 > 6_R_5_12_8_7 > 10_S_15_12_9_11 > 12_R_14_10_6_13 > 22_S_24_3_21_23 > 6_R_5_12_8_7 > 10_S_15_12_9_11 > 12_R_14_10_6_13 > 22_S_24_3_21_23 > ZINC01482377-585 $$$$ ZINC01482800 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.7184 2.6454 0.7075 C 0 0 0 0 0 0 2.9852 2.9939 0.5148 N 0 0 0 0 0 0 3.4287 2.1144 -0.4799 C 0 0 0 0 0 0 2.3906 1.2694 -0.8422 C 0 0 0 0 0 0 1.2911 1.6384 -0.0666 N 0 0 0 0 0 0 -0.0284 1.0741 -0.0946 C 0 0 2 0 0 0 0.0792 -0.0116 -0.0682 H 0 0 0 0 0 0 -1.0249 1.5538 -1.1490 C 0 0 2 0 0 0 -0.7073 2.5339 -1.5077 H 0 0 0 0 0 0 -1.9777 1.7287 0.0307 C 0 0 1 0 0 0 -2.6843 0.8968 0.0712 H 0 0 0 0 0 0 -0.8937 1.5301 0.9763 O 0 0 0 0 0 0 -2.6506 3.0774 0.2550 C 0 0 0 0 0 0 -3.6531 2.9432 1.2411 O 0 0 0 0 0 0 -1.4040 0.6426 -2.3062 C 0 0 0 0 0 0 -2.3976 1.2783 -3.0866 O 0 0 0 0 0 0 2.3175 0.2259 -1.7671 N 0 0 0 0 0 0 4.8300 2.1553 -1.0023 C 0 0 0 0 0 0 5.2817 1.4174 -1.8733 O 0 0 0 0 0 0 5.5628 3.0922 -0.4170 N 0 0 0 0 0 0 1.0784 3.1401 1.4242 H 0 0 0 0 0 0 -1.9258 3.8371 0.5503 H 0 0 0 0 0 0 -3.1225 3.4220 -0.6665 H 0 0 0 0 0 0 -3.9934 3.8001 1.4464 H 0 0 0 0 0 0 -0.5338 0.4376 -2.9314 H 0 0 0 0 0 0 -1.7784 -0.3168 -1.9460 H 0 0 0 0 0 0 -2.6157 0.7245 -3.8228 H 0 0 0 0 0 0 1.5642 -0.4298 -1.8985 H 0 0 0 0 0 0 3.1575 -0.0074 -2.2882 H 0 0 0 0 0 0 5.0740 3.6307 0.2865 H 0 0 0 0 0 0 6.5244 3.2293 -0.6694 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 15 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC01482800 > 6_S_12_5_8_7 > 8_S_6_10_15_9 > 10_R_12_13_8_11 > 26.6085 > 8.32433e-05 > 1 > 6_S_12_5_8_7 > 8_S_6_10_15_9 > 10_R_12_13_8_11 > 6_S_12_5_8_7 > 8_S_6_10_15_9 > 10_R_12_13_8_11 > ZINC01482800-586 $$$$ ZINC01483488 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.6906 3.6393 -0.7381 C 0 0 0 0 0 0 2.6492 4.9824 -0.5976 C 0 0 0 0 0 0 1.5533 5.6290 -0.0482 N 0 0 0 0 0 0 0.4309 4.8878 0.3672 C 0 0 0 0 0 0 -0.5571 5.4368 0.8433 O 0 0 0 0 0 0 0.4847 3.5324 0.2185 N 0 0 0 0 0 0 1.5269 2.9075 -0.2946 C 0 0 0 0 0 0 1.4709 1.5675 -0.3872 N 0 0 0 0 0 0 0.3355 0.8758 0.0587 O 0 0 0 0 0 0 1.4958 7.1297 0.1092 C 0 0 2 0 0 0 0.9742 7.3202 1.0507 H 0 0 0 0 0 0 0.8351 7.8216 -1.1057 C 0 0 0 0 0 0 2.0238 8.4954 -1.7679 C 0 0 2 0 0 0 2.5337 7.7877 -2.4236 H 0 0 0 0 0 0 2.9138 8.8110 -0.5636 C 0 0 1 0 0 0 2.4946 9.6448 0.0033 H 0 0 0 0 0 0 2.8063 7.6122 0.1963 O 0 0 0 0 0 0 4.3840 9.0680 -0.9289 C 0 0 0 0 0 0 5.0623 9.6333 0.1770 O 0 0 0 0 0 0 1.6334 9.6424 -2.5045 O 0 0 0 0 0 0 0.2313 6.9615 -1.9291 F 0 0 0 0 0 0 -0.0322 8.7336 -0.6570 F 0 0 0 0 0 0 3.5642 3.1695 -1.1653 H 0 0 0 0 0 0 3.5060 5.5520 -0.9251 H 0 0 0 0 0 0 2.2778 0.9601 -0.4295 H 0 0 0 0 0 0 -0.2006 1.5644 0.4500 H 0 0 0 0 0 0 4.8752 8.1493 -1.2516 H 0 0 0 0 0 0 4.4398 9.7754 -1.7580 H 0 0 0 0 0 0 5.9687 9.7754 -0.0524 H 0 0 0 0 0 0 0.8984 10.0352 -2.0531 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC01483488 > 10_S_17_3_12_11 > 13_S_20_12_15_14 > 15_S_17_13_18_16 > 14.1529 > 9.93578e-05 > 1 > 10_S_17_3_12_11 > 13_S_20_12_15_14 > 15_S_17_13_18_16 > 10_S_17_3_12_11 > 13_S_20_12_15_14 > 15_S_17_13_18_16 > ZINC01483488-587 $$$$ ZINC01484724 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.0784 1.9212 2.2193 C 0 0 0 0 0 0 -2.6622 3.3193 2.7564 C 0 0 0 0 0 0 -1.8774 4.0993 1.6693 C 0 0 1 0 0 0 -1.6608 5.1066 2.0287 H 0 0 0 0 0 0 -0.5524 3.3250 1.3887 C 0 0 1 0 0 0 0.0259 3.3598 2.3137 H 0 0 0 0 0 0 -0.8667 1.8243 1.0936 C 0 0 1 0 0 0 -0.6318 1.2809 2.0109 H 0 0 0 0 0 0 -2.3959 1.6580 0.8537 C 0 0 2 0 0 0 -2.6184 0.6470 0.5088 H 0 0 0 0 0 0 -2.9726 2.7125 -0.1384 C 0 0 1 0 0 0 -4.0373 2.5277 -0.2921 H 0 0 0 0 0 0 -2.7850 4.1519 0.4193 C 0 0 2 0 0 0 -3.7592 4.5463 0.7156 H 0 0 0 0 0 0 -2.2758 5.0420 -0.5669 O 0 0 0 0 0 0 -2.3678 2.6861 -1.4085 O 0 0 0 0 0 0 0.0501 1.1935 0.0124 C 0 0 1 0 0 0 -0.2841 1.4518 -0.9914 H 0 0 0 0 0 0 1.5220 1.6288 0.1807 C 0 0 2 0 0 0 1.9079 1.2067 1.1113 H 0 0 0 0 0 0 1.7055 3.1715 0.2486 C 0 0 2 0 0 0 2.2811 3.4141 1.1445 H 0 0 0 0 0 0 0.3596 3.9155 0.2896 C 0 0 2 0 0 0 -0.1056 3.8206 -0.6910 H 0 0 0 0 0 0 0.6274 5.2810 0.5113 O 0 0 0 0 0 0 2.4284 3.6474 -0.8757 O 0 0 0 0 0 0 2.2732 1.0863 -0.8965 O 0 0 0 0 0 0 0.0504 -0.2117 0.1205 O 0 0 0 0 0 0 -4.1625 1.8662 2.1090 H 0 0 0 0 0 0 -2.8121 1.1453 2.9386 H 0 0 0 0 0 0 -2.0466 3.2086 3.6503 H 0 0 0 0 0 0 -3.5455 3.8786 3.0684 H 0 0 0 0 0 0 -1.5033 5.4636 -0.1980 H 0 0 0 0 0 0 -2.3095 3.6199 -1.6175 H 0 0 0 0 0 0 1.4098 5.4696 0.0013 H 0 0 0 0 0 0 2.0903 3.1771 -1.6298 H 0 0 0 0 0 0 3.1370 1.4775 -0.8507 H 0 0 0 0 0 0 0.7301 -0.5038 -0.4766 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 17 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 28 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 27 37 1 0 0 0 28 38 1 0 0 0 M END > ZINC01484724 > 3_S_13_5_2_4 > 5_S_23_7_3_6 > 7_R_17_5_9_8 > 9_R_11_7_1_10 > 11_S_16_13_9_12 > 13_R_15_11_3_14 > 17_S_28_19_7_18 > 19_R_27_21_17_20 > 21_S_26_19_23_22 > 23_R_25_21_5_24 > 44.4449 > 0.000152251 > 1 > 3_S_13_5_2_4 > 5_S_23_7_3_6 > 7_R_17_5_9_8 > 9_R_11_7_1_10 > 11_S_16_13_9_12 > 13_R_15_11_3_14 > 17_S_28_19_7_18 > 19_R_27_21_17_20 > 21_S_26_19_23_22 > 23_R_25_21_5_24 > 3_S_13_5_2_4 > 5_S_23_7_3_6 > 7_R_17_5_9_8 > 9_R_11_7_1_10 > 11_S_16_13_9_12 > 13_R_15_11_3_14 > 17_S_28_19_7_18 > 19_R_27_21_17_20 > 21_S_26_19_23_22 > 23_R_25_21_5_24 > ZINC01484724-588 $$$$ ZINC01484989 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 7.2434 3.8655 -1.6040 C 0 0 0 0 0 0 5.8721 3.2258 -1.5265 C 0 0 0 0 0 0 4.7418 3.9554 -1.4932 C 0 0 0 0 0 0 3.3312 3.4069 -1.4169 C 0 0 0 0 0 0 2.7256 3.7963 -0.1825 O 0 0 0 0 0 0 1.3825 3.3969 -0.0452 C 0 0 2 0 0 0 0.8340 3.8304 -0.8948 H 0 0 0 0 0 0 0.8612 3.9084 1.3057 C 0 0 2 0 0 0 1.4603 3.4570 2.0990 H 0 0 0 0 0 0 -0.6095 3.5129 1.4638 C 0 0 1 0 0 0 -1.1982 4.0174 0.6947 H 0 0 0 0 0 0 -0.7525 1.9971 1.2967 C 0 0 2 0 0 0 -0.1946 1.4970 2.0905 H 0 0 0 0 0 0 -0.1668 1.5699 -0.0699 C 0 0 1 0 0 0 -0.7196 2.0518 -0.8787 H 0 0 0 0 0 0 1.2063 2.0016 -0.1095 O 0 0 0 0 0 0 -0.1718 0.0518 -0.3017 C 0 0 0 0 0 0 0.3299 -0.2747 -1.5977 O 0 0 0 0 0 0 -2.1237 1.6543 1.4340 O 0 0 0 0 0 0 -1.0919 3.9199 2.7403 O 0 0 0 0 0 0 1.0111 5.3222 1.3599 O 0 0 0 0 0 0 5.8311 1.7993 -1.4867 C 0 0 0 0 0 0 5.8248 0.6433 -1.4686 N 0 0 0 0 0 0 7.4160 4.5031 -0.7366 H 0 0 0 0 0 0 8.0243 3.1041 -1.6274 H 0 0 0 0 0 0 7.3320 4.4718 -2.5057 H 0 0 0 0 0 0 4.8154 5.0323 -1.5182 H 0 0 0 0 0 0 3.3193 2.3194 -1.5025 H 0 0 0 0 0 0 2.7556 3.8070 -2.2528 H 0 0 0 0 0 0 0.4340 -0.4460 0.4564 H 0 0 0 0 0 0 -1.1867 -0.3373 -0.2062 H 0 0 0 0 0 0 0.4160 -1.2357 -1.6651 H 0 0 0 0 0 0 -2.4264 2.1246 2.2300 H 0 0 0 0 0 0 -0.8430 4.8555 2.8275 H 0 0 0 0 0 0 1.9457 5.5012 1.1679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 21 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 23 3 0 0 0 M END > ZINC01484989 > 6_S_16_5_8_7 > 8_S_21_6_10_9 > 10_R_20_8_12_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > 17.3539 > 9.28907e-05 > 1 > 6_S_16_5_8_7 > 8_S_21_6_10_9 > 10_R_20_8_12_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > 6_S_16_5_8_7 > 8_S_21_6_10_9 > 10_R_20_8_12_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > ZINC01484989-589 $$$$ ZINC01486228 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 4.6881 4.9093 -0.1443 C 0 0 0 0 0 0 3.5651 3.9983 -0.6167 C 0 0 0 0 0 0 3.7507 3.2141 -1.5444 O 0 0 0 0 0 0 2.3977 4.0982 0.0219 N 0 0 0 0 0 0 1.1505 3.4254 -0.3246 C 0 0 2 0 0 0 0.8012 3.7804 -1.2958 H 0 0 0 0 0 0 0.1714 3.9318 0.6976 C 0 0 0 0 0 0 0.0960 5.2073 1.0772 N 0 0 0 0 0 0 -0.8923 5.2302 2.0542 C 0 0 0 0 0 0 -1.3560 3.9536 2.2543 C 0 0 0 0 0 0 -0.6778 3.1262 1.3622 N 0 0 0 0 0 0 -0.7570 1.6688 1.2515 C 0 0 2 0 0 0 -0.1823 1.2762 2.0917 H 0 0 0 0 0 0 -0.0546 1.1590 -0.0297 C 0 0 2 0 0 0 0.1296 0.0873 0.0647 H 0 0 0 0 0 0 1.2768 1.8760 -0.3349 C 0 0 1 0 0 0 2.0067 1.5639 0.4145 H 0 0 0 0 0 0 1.6863 1.4331 -1.6232 O 0 0 0 0 0 0 -0.8491 1.3466 -1.1854 O 0 0 0 0 0 0 -2.1967 1.1136 1.3680 C 0 0 0 0 0 0 -2.6854 1.1535 2.6996 O 0 0 0 0 0 0 4.9324 4.7080 0.8986 H 0 0 0 0 0 0 5.5859 4.7481 -0.7419 H 0 0 0 0 0 0 4.3983 5.9556 -0.2421 H 0 0 0 0 0 0 2.2765 4.8066 0.7350 H 0 0 0 0 0 0 -1.1734 6.1489 2.5495 H 0 0 0 0 0 0 -2.0925 3.5771 2.9498 H 0 0 0 0 0 0 2.4955 1.9105 -1.8239 H 0 0 0 0 0 0 -0.2198 1.2576 -1.9000 H 0 0 0 0 0 0 -2.8682 1.6653 0.7077 H 0 0 0 0 0 0 -2.2205 0.0747 1.0361 H 0 0 0 0 0 0 -3.5721 0.8222 2.7046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC01486228 > 5_R_4_16_7_6 > 12_S_11_14_20_13 > 14_R_19_16_12_15 > 16_S_18_14_5_17 > -7.20794 > 6.40793e-05 > 1 > 5_R_4_16_7_6 > 12_S_11_14_20_13 > 14_R_19_16_12_15 > 16_S_18_14_5_17 > 5_R_4_16_7_6 > 12_S_11_14_20_13 > 14_R_19_16_12_15 > 16_S_18_14_5_17 > ZINC01486228-590 $$$$ ZINC01486558 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 5.5732 8.5862 0.7095 C 0 0 0 0 0 0 5.3231 7.1995 0.7762 C 0 0 0 0 0 0 3.9498 6.8333 0.7386 C 0 0 0 0 0 0 2.8809 7.6711 0.6409 N 0 0 0 0 0 0 3.2897 8.9287 0.5827 C 0 0 0 0 0 0 4.5185 9.4285 0.6145 N 0 0 0 0 0 0 2.3045 9.8491 0.4730 N 0 0 0 0 0 0 3.9631 5.4464 0.8121 N 0 0 0 0 0 0 5.2613 5.0974 0.8928 C 0 0 0 0 0 0 6.1519 6.0904 0.8729 N 0 0 0 0 0 0 2.8804 4.5917 0.8237 O 0 0 0 0 0 0 2.3851 4.3658 -0.4896 C 0 0 0 0 0 0 1.1362 3.4744 -0.4180 C 0 0 2 0 0 0 0.3384 3.9932 0.1162 H 0 0 0 0 0 0 1.3881 2.1037 0.2279 C 0 0 0 0 0 0 0.2516 1.2800 -0.0018 O 0 0 0 0 0 0 0.6890 3.1728 -1.7176 O 0 0 0 0 0 0 6.5704 8.9989 0.7299 H 0 0 0 0 0 0 1.3572 9.5497 0.6364 H 0 0 0 0 0 0 2.5481 10.8159 0.6137 H 0 0 0 0 0 0 5.5656 4.0633 0.9704 H 0 0 0 0 0 0 3.1518 3.8934 -1.1061 H 0 0 0 0 0 0 2.1211 5.3121 -0.9665 H 0 0 0 0 0 0 1.5659 2.2148 1.2990 H 0 0 0 0 0 0 2.2716 1.6278 -0.2011 H 0 0 0 0 0 0 0.3727 0.4607 0.4570 H 0 0 0 0 0 0 0.1557 2.3925 -1.5819 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 19 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC01486558 > 13_S_17_12_15_14 > -69.48 > 6.02582e-05 > 1 > 13_S_17_12_15_14 > 13_S_17_12_15_14 > ZINC01486558-591 $$$$ ZINC01489728 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 -3.4574 2.3856 -3.0736 C 0 0 0 0 0 0 -2.1091 1.9801 -3.2162 C 0 0 0 0 0 0 -1.6802 1.3015 -4.3057 N 0 0 0 0 0 0 -2.6058 1.0381 -5.2578 C 0 0 0 0 0 0 -3.9555 1.4397 -5.1124 C 0 0 0 0 0 0 -4.3913 2.1125 -4.0139 N 0 0 0 0 0 0 -5.0086 1.1186 -6.1636 C 0 0 2 0 0 0 -4.7313 0.2021 -6.6875 H 0 0 0 0 0 0 -5.2087 2.2754 -7.1830 C 0 0 1 0 0 0 -5.0990 3.2376 -6.6792 H 0 0 0 0 0 0 -4.2973 2.1962 -8.4286 C 0 0 1 0 0 0 -4.4228 1.2354 -8.9309 H 0 0 0 0 0 0 -4.5318 3.3334 -9.4385 C 0 0 0 0 0 0 -3.4623 3.3418 -10.3793 O 0 0 0 0 0 0 -2.9431 2.3409 -8.0814 O 0 0 0 0 0 0 -6.5521 2.1771 -7.6151 O 0 0 0 0 0 0 -6.2569 0.8875 -5.5124 O 0 0 0 0 0 0 -1.0819 2.2822 -2.1409 C 0 0 0 0 0 0 -0.8125 1.0855 -1.2095 C 0 0 2 0 0 0 -1.7481 0.5567 -1.0252 H 0 0 0 0 0 0 -0.2239 1.4990 0.1553 C 0 0 1 0 0 0 -0.9714 2.0727 0.7059 H 0 0 0 0 0 0 0.2379 0.3194 1.0251 C 0 0 0 0 0 0 0.8785 0.8472 2.1781 O 0 0 0 0 0 0 0.9115 2.3208 0.0115 O 0 0 0 0 0 0 -0.0133 0.1991 -1.8072 F 0 0 0 0 0 0 -3.7912 2.9239 -2.1985 H 0 0 0 0 0 0 -2.2702 0.4980 -6.1311 H 0 0 0 0 0 0 -5.4867 3.1972 -9.9494 H 0 0 0 0 0 0 -4.5735 4.2992 -8.9317 H 0 0 0 0 0 0 -3.6558 3.9857 -11.0467 H 0 0 0 0 0 0 -2.5593 2.6716 -8.8937 H 0 0 0 0 0 0 -6.9466 1.6360 -6.9279 H 0 0 0 0 0 0 -6.1731 1.3690 -4.6937 H 0 0 0 0 0 0 -1.4433 3.1281 -1.5557 H 0 0 0 0 0 0 -0.1506 2.6145 -2.6015 H 0 0 0 0 0 0 -0.6084 -0.3056 1.3142 H 0 0 0 0 0 0 0.9420 -0.3148 0.4827 H 0 0 0 0 0 0 1.2031 0.1268 2.7004 H 0 0 0 0 0 0 1.3586 2.2249 0.8484 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 17 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 25 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC01489728 > 7_R_17_9_5_8 > 9_S_16_11_7_10 > 11_R_15_9_13_12 > 19_R_26_21_18_20 > 21_R_25_19_23_22 > 33.4024 > 7.89352e-05 > 1 > 7_R_17_9_5_8 > 9_S_16_11_7_10 > 11_R_15_9_13_12 > 19_R_26_21_18_20 > 21_R_25_19_23_22 > 7_R_17_9_5_8 > 9_S_16_11_7_10 > 11_R_15_9_13_12 > 19_R_26_21_18_20 > 21_R_25_19_23_22 > ZINC01489728-592 $$$$ ZINC01491022 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 3.9645 2.0654 -0.1053 C 0 0 0 0 0 0 3.1980 3.1781 -0.0616 N 0 0 0 0 0 0 1.8622 2.9992 0.0292 C 0 0 0 0 0 0 1.2475 1.7129 0.0827 C 0 0 0 0 0 0 -0.0153 1.3017 0.1753 N 0 0 0 0 0 0 0.0728 -0.0936 0.1891 N 0 0 0 0 0 0 1.3926 -0.5422 0.1059 N 0 0 0 0 0 0 2.1068 0.5782 0.0384 C 0 0 0 0 0 0 3.4597 0.7466 -0.0503 N 0 0 0 0 0 0 4.3145 -0.4815 -0.0901 C 0 0 2 0 0 0 3.8367 -1.1692 -0.7933 H 0 0 0 0 0 0 4.4991 -1.0543 1.3279 C 0 0 2 0 0 0 3.9360 -0.4800 2.0656 H 0 0 0 0 0 0 5.9977 -0.9184 1.5383 C 0 0 0 0 0 0 6.5437 -0.9119 0.1137 C 0 0 1 0 0 0 6.5294 -1.9267 -0.2906 H 0 0 0 0 0 0 5.5772 -0.1070 -0.5446 O 0 0 0 0 0 0 7.9384 -0.2803 -0.0093 C 0 0 0 0 0 0 8.5320 -0.6567 -1.2348 O 0 0 0 0 0 0 4.1169 -2.4107 1.3933 O 0 0 0 0 0 0 1.1316 4.1240 0.0708 N 0 0 0 0 0 0 5.0331 2.2088 -0.1852 H 0 0 0 0 0 0 6.4314 -1.7049 2.1563 H 0 0 0 0 0 0 6.2095 0.0396 2.0149 H 0 0 0 0 0 0 7.8815 0.8060 0.0717 H 0 0 0 0 0 0 8.5835 -0.6341 0.7960 H 0 0 0 0 0 0 9.3170 -0.1481 -1.3674 H 0 0 0 0 0 0 4.1064 -2.6851 2.2973 H 0 0 0 0 0 0 0.1219 4.0868 0.0650 H 0 0 0 0 0 0 1.5687 5.0252 -0.0473 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC01491022 > 10_S_17_9_12_11 > 12_S_20_10_14_13 > 15_R_17_18_14_16 > 22.0684 > 8.96373e-05 > 1 > 10_S_17_9_12_11 > 12_S_20_10_14_13 > 15_R_17_18_14_16 > 10_S_17_9_12_11 > 12_S_20_10_14_13 > 15_R_17_18_14_16 > ZINC01491022-593 $$$$ ZINC01491853 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.0957 1.9056 0.1321 C 0 0 0 0 0 0 -0.6069 1.5906 1.4247 C 0 0 0 0 0 0 -1.9654 1.2097 1.6296 C 0 0 0 0 0 0 -2.3047 0.9959 2.8851 N 0 0 0 0 0 0 -1.1601 1.2356 3.5569 N 0 0 0 0 0 0 -1.0791 1.1575 4.5655 H 0 0 0 0 0 0 -0.1363 1.5943 2.7081 C 0 0 0 0 0 0 1.1324 1.9104 3.0713 N 0 0 0 0 0 0 1.6377 1.9067 4.3107 C 0 0 0 0 0 0 1.0140 1.5696 5.3202 O 0 0 0 0 0 0 2.9101 2.2990 4.3511 N 0 0 0 0 0 0 3.7110 2.4871 5.5569 C 0 0 1 0 0 0 3.0715 2.4917 6.4423 H 0 0 0 0 0 0 4.7565 1.3602 5.7370 C 0 0 0 0 0 0 4.2342 -0.0458 5.8102 C 0 0 0 0 0 0 4.8895 -1.2433 5.6180 C 0 0 0 0 0 0 4.0064 -2.3068 5.8117 N 0 0 0 0 0 0 2.8520 -1.7276 6.1133 C 0 0 0 0 0 0 2.9319 -0.3966 6.1402 N 0 0 0 0 0 0 2.1473 0.2402 6.2634 H 0 0 0 0 0 0 4.3728 3.8731 5.4548 C 0 0 0 0 0 0 4.9445 4.0392 4.1648 O 0 0 0 0 0 0 -2.8505 1.0741 0.6479 N 0 0 0 0 0 0 1.1676 1.7204 0.1910 H 0 0 0 0 0 0 -0.0420 2.9489 -0.1515 H 0 0 0 0 0 0 -0.2837 1.2971 -0.6887 H 0 0 0 0 0 0 1.7460 2.1765 2.3216 H 0 0 0 0 0 0 3.3882 2.6046 3.5160 H 0 0 0 0 0 0 5.4769 1.4156 4.9194 H 0 0 0 0 0 0 5.3338 1.5568 6.6411 H 0 0 0 0 0 0 5.9229 -1.4224 5.3570 H 0 0 0 0 0 0 1.9399 -2.2759 6.3012 H 0 0 0 0 0 0 3.6281 4.6558 5.6105 H 0 0 0 0 0 0 5.1337 4.0019 6.2266 H 0 0 0 0 0 0 5.3754 4.8815 4.1300 H 0 0 0 0 0 0 -2.5857 1.1302 -0.3211 H 0 0 0 0 0 0 -3.7702 0.7232 0.8662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC01491853 > 12_S_11_21_14_13 > -69.5363 > 0.000119509 > 1 > 12_S_11_21_14_13 > 12_S_11_21_14_13 > ZINC01491853-594 $$$$ ZINC01491853 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.5336 3.3013 0.6133 C 0 0 0 0 0 0 -0.8896 2.0508 1.3698 C 0 0 0 0 0 0 -1.9525 1.2148 1.1785 C 0 0 0 0 0 0 -1.8541 0.2063 2.1071 N 0 0 0 0 0 0 -0.7726 0.3357 2.9006 N 0 0 0 0 0 0 -2.5003 -0.5629 2.2129 H 0 0 0 0 0 0 -0.2022 1.4518 2.4682 C 0 0 0 0 0 0 0.9943 2.0198 2.9681 N 0 0 0 0 0 0 1.6605 1.6917 4.0804 C 0 0 0 0 0 0 1.2717 0.9273 4.9650 O 0 0 0 0 0 0 2.8576 2.2746 4.1638 N 0 0 0 0 0 0 3.8061 2.1780 5.2718 C 0 0 1 0 0 0 3.2776 2.1222 6.2264 H 0 0 0 0 0 0 4.7418 0.9459 5.1154 C 0 0 0 0 0 0 4.3149 -0.2757 5.8838 C 0 0 0 0 0 0 5.0463 -1.2216 6.5626 C 0 0 0 0 0 0 2.9074 -1.8048 6.7103 C 0 0 0 0 0 0 3.0080 -0.6780 6.0015 N 0 0 0 0 0 0 2.2046 -0.1504 5.6054 H 0 0 0 0 0 0 4.5947 3.5014 5.2788 C 0 0 0 0 0 0 5.0794 3.7497 3.9693 O 0 0 0 0 0 0 -2.9920 1.2523 0.2678 N 0 0 0 0 0 0 0.3760 3.1716 0.0272 H 0 0 0 0 0 0 -0.3764 4.1468 1.2828 H 0 0 0 0 0 0 -1.3207 3.5926 -0.0823 H 0 0 0 0 0 0 1.3916 2.7343 2.3847 H 0 0 0 0 0 0 3.1887 2.8840 3.4262 H 0 0 0 0 0 0 4.8675 0.6877 4.0626 H 0 0 0 0 0 0 5.7416 1.2076 5.4646 H 0 0 0 0 0 0 6.1154 -1.3047 6.7179 H 0 0 0 0 0 0 1.9925 -2.3262 6.9476 H 0 0 0 0 0 0 3.9478 4.3284 5.5788 H 0 0 0 0 0 0 5.4202 3.4737 5.9924 H 0 0 0 0 0 0 5.5716 4.5608 3.9701 H 0 0 0 0 0 0 -3.0713 1.9937 -0.4137 H 0 0 0 0 0 0 -3.7434 0.5802 0.2121 H 0 0 0 0 0 0 4.1552 -2.1424 7.0559 N 0 3 0 0 0 0 4.4043 -2.9631 7.5991 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 18 1 0 0 0 15 16 2 0 0 0 16 30 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 37 2 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC01491853 > 12_S_11_20_14_13 > -23.2601 > 6.2372e-05 > 1 > 12_S_11_20_14_13 > 12_S_11_20_14_13 > ZINC01491853-595 $$$$ ZINC01491853 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.3559 2.8338 0.2252 C 0 0 0 0 0 0 -0.8216 1.9266 1.3321 C 0 0 0 0 0 0 -2.0326 1.1787 1.4151 C 0 0 0 0 0 0 -2.1715 0.4625 2.5131 N 0 0 0 0 0 0 -1.0435 0.7254 3.1993 N 0 0 0 0 0 0 -0.8547 0.3258 4.1096 H 0 0 0 0 0 0 -0.2202 1.5909 2.5127 C 0 0 0 0 0 0 0.9882 2.0501 2.9270 N 0 0 0 0 0 0 1.6570 1.6796 4.0244 C 0 0 0 0 0 0 1.2855 0.8124 4.8225 O 0 0 0 0 0 0 2.8176 2.3150 4.1727 N 0 0 0 0 0 0 3.7435 2.2239 5.2992 C 0 0 1 0 0 0 3.1979 2.0846 6.2353 H 0 0 0 0 0 0 4.7633 1.0679 5.1039 C 0 0 0 0 0 0 4.4101 -0.2057 5.8205 C 0 0 0 0 0 0 5.1948 -1.1208 6.4820 C 0 0 0 0 0 0 3.0996 -1.8552 6.5691 C 0 0 0 0 0 0 3.1318 -0.6999 5.8983 N 0 0 0 0 0 0 2.3059 -0.2184 5.4998 H 0 0 0 0 0 0 4.4409 3.5953 5.3916 C 0 0 0 0 0 0 4.9196 3.9478 4.1041 O 0 0 0 0 0 0 -2.9690 1.1813 0.4738 N 0 0 0 0 0 0 -0.6970 2.4834 -0.7492 H 0 0 0 0 0 0 0.7303 2.8973 0.1722 H 0 0 0 0 0 0 -0.7383 3.8467 0.3517 H 0 0 0 0 0 0 1.4058 2.7455 2.3314 H 0 0 0 0 0 0 3.1205 3.0003 3.4901 H 0 0 0 0 0 0 4.9161 0.8596 4.0435 H 0 0 0 0 0 0 5.7402 1.3819 5.4745 H 0 0 0 0 0 0 6.2644 -1.1348 6.6558 H 0 0 0 0 0 0 2.2231 -2.4511 6.7741 H 0 0 0 0 0 0 3.7366 4.3594 5.7271 H 0 0 0 0 0 0 5.2593 3.5839 6.1140 H 0 0 0 0 0 0 5.3598 4.7870 4.1556 H 0 0 0 0 0 0 -2.9378 1.8123 -0.3103 H 0 0 0 0 0 0 -3.8366 0.6946 0.6426 H 0 0 0 0 0 0 4.3621 -2.1168 6.9276 N 0 3 0 0 0 0 4.6599 -2.9363 7.4484 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 18 1 0 0 0 15 16 2 0 0 0 16 30 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 37 2 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC01491853 > 12_S_11_20_14_13 > -41.9364 > 7.08427e-05 > 1 > 12_S_11_20_14_13 > 12_S_11_20_14_13 > ZINC01491853-596 $$$$ ZINC01491853 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.1832 0.8389 0.3693 C 0 0 0 0 0 0 -0.7148 1.5519 1.3421 C 0 0 0 0 0 0 -2.0303 1.8905 1.1976 C 0 0 0 0 0 0 -2.4188 2.5298 2.3498 N 0 0 0 0 0 0 -1.4197 2.6286 3.2448 N 0 0 0 0 0 0 -3.3360 2.9004 2.5497 H 0 0 0 0 0 0 -0.3956 2.0387 2.6472 C 0 0 0 0 0 0 0.9107 1.8791 3.1695 N 0 0 0 0 0 0 1.3880 2.2128 4.3771 C 0 0 0 0 0 0 0.7489 2.7121 5.2987 O 0 0 0 0 0 0 2.6927 1.9410 4.4857 N 0 0 0 0 0 0 3.4884 2.2045 5.6850 C 0 0 1 0 0 0 2.8931 1.9242 6.5577 H 0 0 0 0 0 0 4.7722 1.3460 5.7197 C 0 0 0 0 0 0 4.5139 -0.1317 5.6773 C 0 0 0 0 0 0 4.6589 -1.0103 4.6249 C 0 0 0 0 0 0 4.2867 -2.2493 5.1242 N 0 0 0 0 0 0 3.9523 -2.0797 6.4056 C 0 0 0 0 0 0 4.0734 -0.8223 6.8079 N 0 0 0 0 0 0 4.2716 -3.1272 4.6262 H 0 0 0 0 0 0 3.7940 3.7104 5.7804 C 0 0 0 0 0 0 4.5213 4.1256 4.6356 O 0 0 0 0 0 0 -2.9158 1.6924 0.1528 N 0 0 0 0 0 0 0.5975 -0.0722 0.8005 H 0 0 0 0 0 0 1.0192 1.4669 0.0619 H 0 0 0 0 0 0 -0.3480 0.5490 -0.5370 H 0 0 0 0 0 0 1.5626 1.4567 2.5378 H 0 0 0 0 0 0 3.2029 1.5866 3.6982 H 0 0 0 0 0 0 5.4255 1.6285 4.8938 H 0 0 0 0 0 0 5.3319 1.5853 6.6244 H 0 0 0 0 0 0 4.9864 -0.8574 3.6067 H 0 0 0 0 0 0 3.6224 -2.8810 7.0516 H 0 0 0 0 0 0 2.8708 4.2880 5.8552 H 0 0 0 0 0 0 4.3707 3.9288 6.6805 H 0 0 0 0 0 0 4.5159 5.0709 4.6111 H 0 0 0 0 0 0 -2.6354 1.2236 -0.6956 H 0 0 0 0 0 0 -3.8806 1.9875 0.1542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 32 1 0 0 0 18 19 2 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC01491853 > 12_S_11_21_14_13 > -36.5916 > 7.30993e-05 > 1 > 12_S_11_21_14_13 > 12_S_11_21_14_13 > ZINC01491853-597 $$$$ ZINC01491853 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.1247 2.6597 0.2765 C 0 0 0 0 0 0 -0.8031 1.8503 1.3470 C 0 0 0 0 0 0 -2.0360 1.2627 1.3194 C 0 0 0 0 0 0 -2.2175 0.6320 2.5265 N 0 0 0 0 0 0 -1.1611 0.7769 3.3470 N 0 0 0 0 0 0 -3.0318 0.1073 2.8105 H 0 0 0 0 0 0 -0.3099 1.5081 2.6435 C 0 0 0 0 0 0 0.9723 1.9409 3.0595 N 0 0 0 0 0 0 1.5995 1.7246 4.2233 C 0 0 0 0 0 0 1.1543 1.1037 5.1863 O 0 0 0 0 0 0 2.8198 2.2647 4.2393 N 0 0 0 0 0 0 3.7635 2.2531 5.3519 C 0 0 1 0 0 0 3.2399 2.1961 6.3092 H 0 0 0 0 0 0 4.7427 1.0572 5.2367 C 0 0 0 0 0 0 4.3482 -0.1704 6.0014 C 0 0 0 0 0 0 5.1218 -1.1193 6.6349 C 0 0 0 0 0 0 4.3043 -2.0936 7.2112 N 0 0 0 0 0 0 3.0700 -1.7114 6.9065 C 0 0 0 0 0 0 3.0390 -0.5866 6.1921 N 0 0 0 0 0 0 2.1959 -0.0994 5.8684 H 0 0 0 0 0 0 4.4934 3.6089 5.3231 C 0 0 0 0 0 0 4.9057 3.9094 3.9960 O 0 0 0 0 0 0 -3.0106 1.2288 0.3380 N 0 0 0 0 0 0 0.8064 2.1951 -0.0477 H 0 0 0 0 0 0 0.1133 3.6649 0.6239 H 0 0 0 0 0 0 -0.7508 2.7690 -0.6088 H 0 0 0 0 0 0 1.4768 2.4708 2.3742 H 0 0 0 0 0 0 3.1717 2.7886 3.4512 H 0 0 0 0 0 0 4.9113 0.8021 4.1898 H 0 0 0 0 0 0 5.7213 1.3641 5.6074 H 0 0 0 0 0 0 6.1974 -1.1774 6.7217 H 0 0 0 0 0 0 2.1836 -2.2506 7.2090 H 0 0 0 0 0 0 3.8227 4.3990 5.6654 H 0 0 0 0 0 0 5.3492 3.6124 6.0003 H 0 0 0 0 0 0 5.4119 4.7094 4.0121 H 0 0 0 0 0 0 -2.8800 1.6873 -0.5516 H 0 0 0 0 0 0 -3.8971 0.7545 0.4231 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC01491853 > 12_S_11_21_14_13 > -44.0265 > 5.38485e-05 > 1 > 12_S_11_21_14_13 > 12_S_11_21_14_13 > ZINC01491853-598 $$$$ ZINC01491853 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.1551 1.0589 0.1217 C 0 0 0 0 0 0 -0.6442 1.5941 1.2784 C 0 0 0 0 0 0 -2.0385 1.8853 1.3394 C 0 0 0 0 0 0 -2.4651 2.3511 2.4960 N 0 0 0 0 0 0 -1.3441 2.3789 3.2462 N 0 0 0 0 0 0 -1.3214 2.6939 4.2120 H 0 0 0 0 0 0 -0.2480 1.9319 2.5426 C 0 0 0 0 0 0 1.0209 1.8349 3.0138 N 0 0 0 0 0 0 1.4478 2.1642 4.2402 C 0 0 0 0 0 0 0.7274 2.6292 5.1230 O 0 0 0 0 0 0 2.7533 1.9482 4.4041 N 0 0 0 0 0 0 3.4844 2.2379 5.6377 C 0 0 1 0 0 0 2.8446 1.9876 6.4877 H 0 0 0 0 0 0 4.7561 1.3706 5.7633 C 0 0 0 0 0 0 4.4806 -0.1044 5.7592 C 0 0 0 0 0 0 4.6844 -1.0252 4.7538 C 0 0 0 0 0 0 4.2625 -2.2393 5.2742 N 0 0 0 0 0 0 3.8439 -2.0157 6.5221 C 0 0 0 0 0 0 3.9532 -0.7442 6.8824 N 0 0 0 0 0 0 4.2702 -3.1363 4.8107 H 0 0 0 0 0 0 3.7969 3.7432 5.7039 C 0 0 0 0 0 0 4.5585 4.1219 4.5690 O 0 0 0 0 0 0 -2.8749 1.7080 0.3220 N 0 0 0 0 0 0 0.1649 -0.0307 0.1144 H 0 0 0 0 0 0 1.1905 1.3966 0.1484 H 0 0 0 0 0 0 -0.2565 1.3839 -0.8338 H 0 0 0 0 0 0 1.6983 1.4722 2.3683 H 0 0 0 0 0 0 3.3143 1.6287 3.6351 H 0 0 0 0 0 0 5.4513 1.6183 4.9607 H 0 0 0 0 0 0 5.2745 1.6344 6.6857 H 0 0 0 0 0 0 5.0823 -0.9170 3.7551 H 0 0 0 0 0 0 3.4603 -2.7873 7.1745 H 0 0 0 0 0 0 2.8744 4.3260 5.7343 H 0 0 0 0 0 0 4.3482 3.9819 6.6147 H 0 0 0 0 0 0 4.6341 5.0648 4.5622 H 0 0 0 0 0 0 -2.5985 1.2102 -0.5073 H 0 0 0 0 0 0 -3.8615 1.8376 0.4846 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 32 1 0 0 0 18 19 2 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC01491853 > 12_S_11_21_14_13 > -64.6916 > 0.000100002 > 1 > 12_S_11_21_14_13 > 12_S_11_21_14_13 > ZINC01491853-599 $$$$ ZINC01492923 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.6589 -2.1202 0.0561 C 0 0 0 0 0 0 1.3256 -0.7951 -0.0210 C 0 0 0 0 0 0 2.4995 -0.0456 -0.0730 N 0 0 0 0 0 0 3.4753 -0.9517 0.0123 C 0 0 0 0 0 0 3.0236 -2.2365 0.0635 O 0 0 0 0 0 0 4.9512 -0.7033 -0.0639 C 0 0 2 0 0 0 5.1652 0.3076 0.2863 H 0 0 0 0 0 0 5.5378 -0.9483 -1.4684 C 0 0 2 0 0 0 4.7678 -1.2280 -2.1903 H 0 0 0 0 0 0 6.5107 -2.1027 -1.2442 C 0 0 2 0 0 0 6.0220 -3.0593 -1.4378 H 0 0 0 0 0 0 6.8577 -1.9739 0.2421 C 0 0 1 0 0 0 7.5589 -1.1505 0.3955 H 0 0 0 0 0 0 5.5961 -1.6356 0.7964 O 0 0 0 0 0 0 7.3790 -3.2741 0.8725 C 0 0 0 0 0 0 7.9438 -3.0065 2.1429 O 0 0 0 0 0 0 7.6184 -1.9160 -2.0985 O 0 0 0 0 0 0 6.2501 0.1929 -1.9640 O 0 0 0 0 0 0 -0.0438 -0.2216 -0.0534 C 0 0 0 0 0 0 -1.0741 -0.8845 -0.0673 O 0 0 0 0 0 0 -0.0393 1.1021 -0.0599 N 0 0 0 0 0 0 1.0719 -3.0259 0.1105 H 0 0 0 0 0 0 6.5827 -4.0149 0.9553 H 0 0 0 0 0 0 8.1573 -3.7019 0.2386 H 0 0 0 0 0 0 8.2263 -3.8210 2.5300 H 0 0 0 0 0 0 7.5912 -0.9757 -2.2763 H 0 0 0 0 0 0 5.6353 0.9041 -2.0841 H 0 0 0 0 0 0 0.8750 1.5316 -0.0384 H 0 0 0 0 0 0 -0.9026 1.6152 -0.0720 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 28 1 0 0 0 21 29 1 0 0 0 M END > ZINC01492923 > 6_S_14_4_8_7 > 8_S_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > 14.3833 > 8.30184e-05 > 1 > 6_S_14_4_8_7 > 8_S_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > 6_S_14_4_8_7 > 8_S_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > ZINC01492923-600 $$$$ ZINC01493034 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.3603 2.9651 0.1900 C 0 0 0 0 0 0 -5.8870 1.7233 0.4348 C 0 0 0 0 0 0 -4.8688 0.7774 0.3695 N 0 0 0 0 0 0 -3.6920 1.4660 0.1258 C 0 0 0 0 0 0 -3.9622 2.8009 -0.0025 C 0 0 0 0 0 0 -2.8340 3.7086 -0.2778 C 0 0 0 0 0 0 -2.9729 4.9217 -0.4196 O 0 0 0 0 0 0 -1.6329 3.1150 -0.3645 N 0 0 0 0 0 0 -0.8535 3.7196 -0.5479 H 0 0 0 0 0 0 -1.4652 1.7333 -0.2106 C 0 0 0 0 0 0 -2.4320 0.8959 0.0241 N 0 0 0 0 0 0 -0.1583 1.3266 -0.3363 N 0 0 0 0 0 0 -5.0038 -0.7041 0.5756 C 0 0 2 0 0 0 -4.3319 -0.9209 1.4072 H 0 0 0 0 0 0 -4.6588 -1.4368 -0.7280 C 0 0 2 0 0 0 -3.9470 -0.8780 -1.3365 H 0 0 0 0 0 0 -6.0108 -1.5673 -1.4060 C 0 0 2 0 0 0 -6.2188 -0.6629 -1.9814 H 0 0 0 0 0 0 -6.9733 -1.6818 -0.2144 C 0 0 1 0 0 0 -7.0601 -2.7287 0.0837 H 0 0 0 0 0 0 -6.3514 -0.9746 0.8564 O 0 0 0 0 0 0 -8.3549 -1.0640 -0.4667 C 0 0 0 0 0 0 -9.1943 -1.3880 0.6192 O 0 0 0 0 0 0 -6.0152 -2.7240 -2.2426 O 0 0 0 0 0 0 -4.1464 -2.7363 -0.5112 O 0 0 0 0 0 0 -5.9090 3.8956 0.1692 H 0 0 0 0 0 0 -6.9013 1.4282 0.6574 H 0 0 0 0 0 0 0.0829 0.3504 -0.2411 H 0 0 0 0 0 0 0.6391 1.9167 -0.5071 H 0 0 0 0 0 0 -8.2917 0.0175 -0.5879 H 0 0 0 0 0 0 -8.7971 -1.4682 -1.3778 H 0 0 0 0 0 0 -8.7113 -1.1997 1.4138 H 0 0 0 0 0 0 -6.8789 -2.8282 -2.6159 H 0 0 0 0 0 0 -4.5809 -3.2453 -1.1926 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 M END > ZINC01493034 > 13_S_21_3_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 4.38102 > 0.000135662 > 1 > 13_S_21_3_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 13_S_21_3_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC01493034-601 $$$$ ZINC01493034 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.2425 3.0896 0.7779 C 0 0 0 0 0 0 -5.8674 1.8757 0.9473 C 0 0 0 0 0 0 -5.0111 0.8691 0.5178 N 0 0 0 0 0 0 -3.8511 1.4972 0.1107 C 0 0 0 0 0 0 -3.9454 2.8434 0.2427 C 0 0 0 0 0 0 -2.7764 3.6806 -0.1620 C 0 0 0 0 0 0 -2.8470 4.9020 -0.0472 O 0 0 0 0 0 0 -1.6382 3.0251 -0.6659 N 0 0 0 0 0 0 -2.7052 -0.0856 -0.5230 H 0 0 0 0 0 0 -1.6350 1.7328 -0.7617 C 0 0 0 0 0 0 -2.6951 0.9266 -0.3936 N 0 0 0 0 0 0 -0.5378 1.0762 -1.2546 N 0 0 0 0 0 0 -5.2427 -0.6040 0.5543 C 0 0 2 0 0 0 -4.6507 -0.9672 1.3961 H 0 0 0 0 0 0 -4.8613 -1.2125 -0.8023 C 0 0 2 0 0 0 -4.9456 -0.4670 -1.5964 H 0 0 0 0 0 0 -5.9179 -2.2891 -0.9665 C 0 0 2 0 0 0 -6.1176 -2.5126 -2.0162 H 0 0 0 0 0 0 -7.1422 -1.6896 -0.2569 C 0 0 1 0 0 0 -7.7644 -2.4747 0.1763 H 0 0 0 0 0 0 -6.6050 -0.8465 0.7603 O 0 0 0 0 0 0 -7.9957 -0.7935 -1.1717 C 0 0 0 0 0 0 -9.1968 -0.4852 -0.5003 O 0 0 0 0 0 0 -5.4706 -3.4832 -0.3245 O 0 0 0 0 0 0 -3.5963 -1.8438 -0.7832 O 0 0 0 0 0 0 -5.6564 4.0585 1.0182 H 0 0 0 0 0 0 -6.8450 1.6359 1.3405 H 0 0 0 0 0 0 -0.4342 0.0807 -1.3618 H 0 0 0 0 0 0 0.2778 1.5985 -1.5394 H 0 0 0 0 0 0 -7.4713 0.1236 -1.4453 H 0 0 0 0 0 0 -8.2498 -1.3134 -2.0964 H 0 0 0 0 0 0 -8.9724 -0.1102 0.3408 H 0 0 0 0 0 0 -6.1963 -4.0916 -0.2749 H 0 0 0 0 0 0 -3.8237 -2.7369 -0.5120 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 M END > ZINC01493034 > 13_S_21_3_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > -14.9906 > 0.0001131 > 1 > 13_S_21_3_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 13_S_21_3_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC01493034-602 $$$$ ZINC01493034 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.3566 2.7119 1.0292 C 0 0 0 0 0 0 -5.7830 1.4098 1.1158 C 0 0 0 0 0 0 -4.8525 0.5562 0.5243 N 0 0 0 0 0 0 -3.7636 1.3077 0.1170 C 0 0 0 0 0 0 -4.0669 2.6649 0.4027 C 0 0 0 0 0 0 -3.0692 3.5852 0.0246 C 0 0 0 0 0 0 -3.2408 4.9184 0.2428 O 0 0 0 0 0 0 -1.9415 3.1397 -0.5557 N 0 0 0 0 0 0 -4.0409 5.0829 0.7120 H 0 0 0 0 0 0 -1.7961 1.8388 -0.7449 C 0 0 0 0 0 0 -2.6253 0.8502 -0.4650 N 0 0 0 0 0 0 -0.6303 1.4609 -1.3220 N 0 0 0 0 0 0 -4.9518 -0.9403 0.4523 C 0 0 2 0 0 0 -4.2118 -1.2867 1.1760 H 0 0 0 0 0 0 -4.7318 -1.4774 -0.9770 C 0 0 2 0 0 0 -4.6020 -0.6591 -1.6868 H 0 0 0 0 0 0 -6.0197 -2.2566 -1.2514 C 0 0 2 0 0 0 -6.3031 -2.2238 -2.3047 H 0 0 0 0 0 0 -7.0565 -1.6050 -0.3343 C 0 0 1 0 0 0 -7.8472 -2.3091 -0.0690 H 0 0 0 0 0 0 -6.2568 -1.3054 0.8128 O 0 0 0 0 0 0 -7.6996 -0.3470 -0.9601 C 0 0 0 0 0 0 -8.7313 0.1387 -0.1228 O 0 0 0 0 0 0 -5.8711 -3.6188 -0.8581 O 0 0 0 0 0 0 -3.6811 -2.4129 -1.0710 O 0 0 0 0 0 0 -5.8759 3.5896 1.3856 H 0 0 0 0 0 0 -6.6960 1.0081 1.5417 H 0 0 0 0 0 0 -0.5555 0.5133 -1.6544 H 0 0 0 0 0 0 -0.0528 2.1799 -1.7254 H 0 0 0 0 0 0 -6.9734 0.4376 -1.1692 H 0 0 0 0 0 0 -8.1504 -0.6124 -1.9174 H 0 0 0 0 0 0 -9.1784 0.8485 -0.5600 H 0 0 0 0 0 0 -5.9301 -3.6360 0.0903 H 0 0 0 0 0 0 -4.1327 -3.2552 -1.0890 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 M END > ZINC01493034 > 13_S_21_3_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > -72.3446 > 8.76131e-05 > 1 > 13_S_21_3_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 13_S_21_3_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC01493034-603 $$$$ ZINC01493148 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.7992 2.4357 3.1752 C 0 0 0 0 0 0 2.9924 1.9638 3.5843 C 0 0 0 0 0 0 3.8647 1.2822 2.7527 O 0 0 0 0 0 0 3.5397 1.0386 1.3954 C 0 0 1 0 0 0 4.0029 0.0910 1.1098 H 0 0 0 0 0 0 2.0102 0.9202 1.2469 C 0 0 1 0 0 0 1.7032 0.0950 1.8923 H 0 0 0 0 0 0 1.3917 2.2262 1.7427 C 0 0 1 0 0 0 1.8106 3.0587 1.1728 H 0 0 0 0 0 0 -0.0854 2.1148 1.3522 C 0 0 2 0 0 0 -0.6252 1.4552 2.0340 H 0 0 0 0 0 0 -0.0001 1.4414 -0.0087 C 0 0 1 0 0 0 -0.3672 1.9476 -0.8997 H 0 0 0 0 0 0 1.3187 0.6987 -0.0847 C 0 0 2 0 0 0 0.0519 0.0177 -0.0397 O 0 0 0 0 0 0 2.1290 0.4783 -1.3522 C 0 0 0 0 0 0 2.4365 1.7054 -1.9855 O 0 0 0 0 0 0 -0.7259 3.3732 1.3020 O 0 0 0 0 0 0 3.9968 2.0600 0.5721 O 0 0 0 0 0 0 5.3687 2.0243 0.3831 C 0 0 2 0 0 0 5.9012 1.9575 1.3360 H 0 0 0 0 0 0 5.7683 3.2884 -0.3946 C 0 0 2 0 0 0 4.8805 3.7486 -0.8342 H 0 0 0 0 0 0 6.6770 2.7488 -1.5017 C 0 0 2 0 0 0 6.1496 2.7597 -2.4567 H 0 0 0 0 0 0 6.9706 1.3108 -1.0611 C 0 0 1 0 0 0 7.7865 1.2968 -0.3348 H 0 0 0 0 0 0 5.7566 0.9557 -0.4166 O 0 0 0 0 0 0 7.2526 0.3532 -2.2282 C 0 0 0 0 0 0 7.7491 -0.8801 -1.7406 O 0 0 0 0 0 0 7.8316 3.5591 -1.5553 O 0 0 0 0 0 0 6.4578 4.2311 0.4232 O 0 0 0 0 0 0 1.1424 2.9822 3.8359 H 0 0 0 0 0 0 3.3831 2.0737 4.5858 H 0 0 0 0 0 0 3.0402 -0.0780 -1.1303 H 0 0 0 0 0 0 1.5426 -0.1306 -2.0416 H 0 0 0 0 0 0 2.8417 1.5200 -2.8185 H 0 0 0 0 0 0 -0.7599 3.7331 2.1745 H 0 0 0 0 0 0 6.3571 0.1936 -2.8295 H 0 0 0 0 0 0 8.0100 0.7907 -2.8807 H 0 0 0 0 0 0 7.9708 -1.4334 -2.4740 H 0 0 0 0 0 0 7.7441 4.0854 -0.7581 H 0 0 0 0 0 0 5.8450 4.5252 1.0841 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 18 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 32 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 31 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 39 1 0 0 0 29 40 1 0 0 0 30 41 1 0 0 0 31 42 1 0 0 0 32 43 1 0 0 0 M END > ZINC01493148 > 4_R_19_3_6_5 > 6_S_4_14_8_7 > 8_S_10_6_1_9 > 10_R_18_12_8_11 > 12_S_15_14_10_13 > 14_S_15_12_16_6 > 20_R_19_28_22_21 > 22_S_32_20_24_23 > 24_S_31_22_26_25 > 26_S_28_24_29_27 > 78.3793 > 5.19841e-05 > 1 > 4_R_19_3_6_5 > 6_S_4_14_8_7 > 8_S_10_6_1_9 > 10_R_18_12_8_11 > 12_S_15_14_10_13 > 14_S_15_12_16_6 > 20_R_19_28_22_21 > 22_S_32_20_24_23 > 24_S_31_22_26_25 > 26_S_28_24_29_27 > 4_R_19_3_6_5 > 6_S_4_14_8_7 > 8_S_10_6_1_9 > 10_R_18_12_8_11 > 12_S_15_14_10_13 > 14_S_15_12_16_6 > 20_R_19_28_22_21 > 22_S_32_20_24_23 > 24_S_31_22_26_25 > 26_S_28_24_29_27 > ZINC01493148-604 $$$$ ZINC01493422 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 0.3518 1.4818 1.1689 C 0 0 0 0 0 0 1.2566 2.1858 0.4162 C 0 0 0 0 0 0 0.6266 3.3532 -0.0064 N 0 0 0 0 0 0 -0.6339 3.2858 0.4908 C 0 0 0 0 0 0 -0.8461 2.1817 1.2142 N 0 0 0 0 0 0 -1.6818 4.2818 0.2799 N 0 3 0 0 0 0 -1.4605 5.2246 -0.4748 O 0 0 0 0 0 0 -2.7480 4.1278 0.8696 O 0 5 0 0 0 0 1.2431 4.3900 -0.8323 C 0 0 0 0 0 0 2.6121 4.1361 -0.9739 O 0 0 0 0 0 0 3.5070 4.9800 -0.2400 C 0 0 1 0 0 0 3.1993 6.0095 -0.4343 H 0 0 0 0 0 0 3.4317 4.7411 1.2870 C 0 0 0 0 0 0 3.9005 3.4534 1.6542 O 0 0 0 0 0 0 4.9382 4.8366 -0.8060 C 0 0 1 0 0 0 5.4007 3.9100 -0.4623 H 0 0 0 0 0 0 4.9963 4.8888 -2.3417 C 0 0 0 0 0 0 6.3505 5.0558 -2.7508 O 0 0 0 0 0 0 5.7372 5.9333 -0.4167 O 0 0 0 0 0 0 0.4697 0.5342 1.6756 H 0 0 0 0 0 0 2.2864 1.9697 0.1651 H 0 0 0 0 0 0 0.7804 4.3469 -1.8195 H 0 0 0 0 0 0 1.0456 5.3721 -0.3982 H 0 0 0 0 0 0 4.0554 5.4834 1.7878 H 0 0 0 0 0 0 2.4195 4.8854 1.6635 H 0 0 0 0 0 0 4.0612 3.4452 2.5862 H 0 0 0 0 0 0 4.5827 3.9728 -2.7670 H 0 0 0 0 0 0 4.3992 5.7191 -2.7230 H 0 0 0 0 0 0 6.3876 4.9999 -3.6953 H 0 0 0 0 0 0 6.4162 5.9344 -1.0894 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M CHG 2 6 1 8 -1 M END > ZINC01493422 > 11_S_10_15_13_12 > 15_R_19_11_17_16 > 53.0491 > 0.000168025 > 1 > 11_S_10_15_13_12 > 15_R_19_11_17_16 > 11_S_10_15_13_12 > 15_R_19_11_17_16 > ZINC01493422-605 $$$$ ZINC01493422 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 0.3353 1.4059 1.0179 C 0 0 0 0 0 0 1.2032 2.1397 0.2432 C 0 0 0 0 0 0 0.5734 3.3203 -0.0856 N 0 0 0 0 0 0 -0.6591 3.2937 0.4526 C 0 0 0 0 0 0 -1.7218 4.3083 0.3587 N 0 3 0 0 0 0 -1.5281 5.3140 -0.3107 O 0 0 0 0 0 0 -2.7568 4.0623 0.9665 O 0 5 0 0 0 0 1.1379 4.4195 -0.8963 C 0 0 0 0 0 0 2.4993 4.1804 -1.0963 O 0 0 0 0 0 0 3.4257 4.9750 -0.3442 C 0 0 1 0 0 0 3.2201 6.0251 -0.5618 H 0 0 0 0 0 0 3.2603 4.7732 1.1850 C 0 0 0 0 0 0 3.5825 3.4497 1.5688 O 0 0 0 0 0 0 4.8517 4.6611 -0.8548 C 0 0 1 0 0 0 5.0582 3.5940 -0.7569 H 0 0 0 0 0 0 5.1097 5.0951 -2.3071 C 0 0 0 0 0 0 6.5004 4.9555 -2.5623 O 0 0 0 0 0 0 5.8149 5.3635 -0.1070 O 0 0 0 0 0 0 0.4579 0.4371 1.4893 H 0 0 0 0 0 0 2.2232 1.9331 -0.0659 H 0 0 0 0 0 0 0.6331 4.4098 -1.8647 H 0 0 0 0 0 0 0.9547 5.3805 -0.4101 H 0 0 0 0 0 0 3.9208 5.4563 1.7229 H 0 0 0 0 0 0 2.2537 5.0169 1.5207 H 0 0 0 0 0 0 4.5323 3.4018 1.6129 H 0 0 0 0 0 0 4.5331 4.4826 -3.0023 H 0 0 0 0 0 0 4.8165 6.1347 -2.4653 H 0 0 0 0 0 0 6.6796 5.2019 -3.4605 H 0 0 0 0 0 0 6.5720 5.3806 -0.6926 H 0 0 0 0 0 0 -0.8119 2.1493 1.1236 N 0 3 0 0 0 0 -1.6607 1.9082 1.6259 H 0 0 0 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 30 2 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 14 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 30 31 1 0 0 0 M CHG 3 5 1 7 -1 30 1 M END > ZINC01493422 > 10_S_9_14_12_11 > 14_R_18_10_16_15 > 34.9387 > 7.89698e-05 > 1 > 10_S_9_14_12_11 > 14_R_18_10_16_15 > 10_S_9_14_12_11 > 14_R_18_10_16_15 > ZINC01493422-606 $$$$ ZINC01494873 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.8405 -0.2737 2.4540 C 0 0 0 0 0 0 -1.8174 -0.5641 3.3492 C 0 0 0 0 0 0 -2.5912 0.4393 3.9827 N 0 0 0 0 0 0 -3.3023 0.1631 4.6441 H 0 0 0 0 0 0 -2.4234 1.7598 3.7600 C 0 0 0 0 0 0 -3.0818 2.6456 4.2928 O 0 0 0 0 0 0 -1.3582 2.0539 2.7863 C 0 0 0 0 0 0 -0.5911 1.1417 2.1470 C 0 0 0 0 0 0 0.3244 1.8007 1.2703 C 0 0 0 0 0 0 0.0706 3.1492 1.4443 C 0 0 0 0 0 0 -0.9582 3.2935 2.3657 N 0 0 0 0 0 0 -1.3680 4.1529 2.7193 H 0 0 0 0 0 0 1.3280 1.1308 0.3565 C 0 0 2 0 0 0 1.8476 0.3736 0.9466 H 0 0 0 0 0 0 2.3154 2.0929 -0.3223 C 0 0 2 0 0 0 2.6499 2.9066 0.3250 H 0 0 0 0 0 0 1.5583 2.5841 -1.5704 C 0 0 2 0 0 0 1.0560 3.5318 -1.3681 H 0 0 0 0 0 0 0.5311 1.4748 -1.8787 C 0 0 2 0 0 0 0.7902 0.9449 -2.7976 H 0 0 0 0 0 0 -0.9277 1.9583 -1.9749 C 0 0 0 0 0 0 -1.7666 0.8311 -1.7698 O 0 0 0 0 0 0 2.4777 2.7591 -2.6253 O 0 0 0 0 0 0 3.4501 1.3418 -0.7458 O 0 0 0 0 0 0 -0.2472 -1.0484 1.9905 H 0 0 0 0 0 0 -2.0731 -1.5702 3.6525 H 0 0 0 0 0 0 0.5168 4.0365 1.0136 H 0 0 0 0 0 0 -1.1605 2.7090 -1.2170 H 0 0 0 0 0 0 -1.1190 2.4122 -2.9497 H 0 0 0 0 0 0 -2.6632 1.0649 -1.9947 H 0 0 0 0 0 0 3.2407 2.2287 -2.4027 H 0 0 0 0 0 0 4.1780 1.5102 -0.1550 H 0 0 0 0 0 0 0.6333 0.5066 -0.7760 N 0 3 0 0 0 0 -0.3161 0.2144 -0.5670 H 0 0 0 0 0 0 1.1907 -0.2642 -1.1086 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 24 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 33 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 M CHG 1 33 1 M END > ZINC01494873 > 13_R_33_15_9_14 > 15_R_24_17_13_16 > 17_S_23_15_19_18 > 19_S_33_17_21_20 > 31.8734 > 7.77823e-05 > 1 > 13_R_33_15_9_14 > 15_R_24_17_13_16 > 17_S_23_15_19_18 > 19_S_33_17_21_20 > 13_R_33_15_9_14 > 15_R_24_17_13_16 > 17_S_23_15_19_18 > 19_S_33_17_21_20 > ZINC01494873-607 $$$$ ZINC01498437 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.4250 -6.5769 0.9738 C 0 0 0 0 0 0 -1.3779 -5.2090 1.4920 N 0 0 0 0 0 0 -1.4156 -4.1155 0.5855 C 0 0 0 0 0 0 -1.3723 -2.8561 1.0842 C 0 0 0 0 0 0 -1.2718 -2.5864 2.5175 C 0 0 0 0 0 0 -1.1968 -1.4526 2.9835 O 0 0 0 0 0 0 -1.2534 -3.6998 3.2735 N 0 0 0 0 0 0 -1.1909 -3.5692 4.2688 H 0 0 0 0 0 0 -1.3025 -4.9875 2.8418 C 0 0 0 0 0 0 -1.2743 -5.9021 3.6627 O 0 0 0 0 0 0 -1.4313 -1.9751 0.0062 N 0 0 0 0 0 0 -1.4833 -2.7904 -1.0733 C 0 0 0 0 0 0 -1.4809 -4.0964 -0.8028 N 0 0 0 0 0 0 -1.5213 -2.2749 -2.3598 N 0 0 0 0 0 0 -1.5179 -3.0516 -3.5285 N 0 0 0 0 0 0 -1.4240 -0.5181 0.0255 C 0 0 0 0 0 0 0.0055 0.0387 0.0210 C 0 0 0 0 0 0 -0.0430 1.4271 -0.2293 O 0 0 0 0 0 0 -2.2965 -7.1026 1.3659 H 0 0 0 0 0 0 -1.4823 -6.6086 -0.1143 H 0 0 0 0 0 0 -0.5333 -7.1287 1.2739 H 0 0 0 0 0 0 -1.5019 -1.2690 -2.4663 H 0 0 0 0 0 0 -1.0401 -3.9292 -3.3198 H 0 0 0 0 0 0 -2.4785 -3.2896 -3.7714 H 0 0 0 0 0 0 -1.9742 -0.1613 0.8965 H 0 0 0 0 0 0 -1.9779 -0.1516 -0.8390 H 0 0 0 0 0 0 0.6085 -0.4389 -0.7531 H 0 0 0 0 0 0 0.4919 -0.1509 0.9795 H 0 0 0 0 0 0 0.8226 1.7934 -0.1147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC01498437 > -31.8617 > 7.27921e-05 > 1 > ZINC01498437-608 $$$$ ZINC01498443 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.9783 5.4384 -0.9393 C 0 0 0 0 0 0 -0.1091 4.9998 -0.1377 O 0 0 0 0 0 0 0.0052 3.7832 0.5031 C 0 0 0 0 0 0 1.1443 2.9426 0.4392 C 0 0 0 0 0 0 1.1674 1.7063 1.1222 C 0 0 0 0 0 0 0.0492 1.3207 1.8969 C 0 0 0 0 0 0 -1.0851 2.1501 1.9663 C 0 0 0 0 0 0 -1.1012 3.3708 1.2700 C 0 0 0 0 0 0 -2.1912 4.1814 1.3301 O 0 0 0 0 0 0 2.3816 0.8705 1.0395 C 0 0 0 0 0 0 2.4262 -0.4039 0.8400 N 0 0 0 0 0 0 1.2782 -1.0902 0.5625 N 0 0 0 0 0 0 1.1598 -2.4144 0.3919 C 0 0 0 0 0 0 0.0776 -2.9182 0.1250 O 0 0 0 0 0 0 2.3122 -3.0734 0.5246 N 0 0 0 0 0 0 2.5403 -4.4625 0.4672 C 0 0 0 0 0 0 3.8533 -4.9846 0.4455 C 0 0 0 0 0 0 3.8251 -6.2890 0.4412 N 0 0 0 0 0 0 2.4544 -6.6081 0.4489 O 0 0 0 0 0 0 1.6691 -5.4406 0.4670 N 0 0 0 0 0 0 5.0412 -4.2443 0.4268 N 0 0 0 0 0 0 0.7322 6.4030 -1.3833 H 0 0 0 0 0 0 1.8836 5.5711 -0.3453 H 0 0 0 0 0 0 1.1790 4.7424 -1.7550 H 0 0 0 0 0 0 2.0104 3.2275 -0.1381 H 0 0 0 0 0 0 0.0576 0.3938 2.4534 H 0 0 0 0 0 0 -1.9408 1.8547 2.5565 H 0 0 0 0 0 0 -2.0296 4.9524 0.8028 H 0 0 0 0 0 0 3.3338 1.3911 1.1498 H 0 0 0 0 0 0 0.4356 -0.5399 0.4672 H 0 0 0 0 0 0 3.1117 -2.4968 0.7213 H 0 0 0 0 0 0 5.0241 -3.3064 0.0612 H 0 0 0 0 0 0 5.8853 -4.7658 0.2438 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC01498443 > -39.4228 > 7.94788e-05 > 1 > ZINC01498443-609 $$$$ ZINC01498445 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.0145 -0.7143 3.5430 C 0 0 0 0 0 0 0.0837 0.0087 2.3245 O 0 0 0 0 0 0 0.1296 -0.7070 1.1455 C 0 0 0 0 0 0 0.0800 -2.1206 1.0581 C 0 0 0 0 0 0 0.1323 -2.7687 -0.1968 C 0 0 0 0 0 0 0.2374 -1.9915 -1.3737 C 0 0 0 0 0 0 0.2872 -0.5875 -1.2949 C 0 0 0 0 0 0 0.2326 0.0440 -0.0407 C 0 0 0 0 0 0 0.2792 1.4001 0.0481 O 0 0 0 0 0 0 0.0768 -4.2389 -0.2457 C 0 0 0 0 0 0 0.0840 -4.8923 -1.3534 N 0 0 0 0 0 0 0.0343 -6.2514 -1.2644 N 0 0 0 0 0 0 0.0339 -7.1180 -2.2876 C 0 0 0 0 0 0 -0.0286 -8.3234 -2.0878 O 0 0 0 0 0 0 0.0800 -6.5305 -3.4845 N 0 0 0 0 0 0 0.1592 -7.1335 -4.7550 C 0 0 0 0 0 0 -0.0079 -6.3716 -5.9331 C 0 0 0 0 0 0 0.1600 -7.1209 -6.9880 N 0 0 0 0 0 0 0.4291 -8.4005 -6.4673 O 0 0 0 0 0 0 0.4245 -8.3792 -5.0602 N 0 0 0 0 0 0 -0.3141 -5.0075 -6.0021 N 0 0 0 0 0 0 0.8450 -1.3702 3.6883 H 0 0 0 0 0 0 -0.0374 -0.0130 4.3771 H 0 0 0 0 0 0 -0.9313 -1.3041 3.5841 H 0 0 0 0 0 0 0.0007 -2.7248 1.9486 H 0 0 0 0 0 0 0.2831 -2.4624 -2.3447 H 0 0 0 0 0 0 0.3683 0.0061 -2.1939 H 0 0 0 0 0 0 0.2344 1.6477 0.9621 H 0 0 0 0 0 0 0.0274 -4.7747 0.7042 H 0 0 0 0 0 0 -0.0032 -6.6477 -0.3365 H 0 0 0 0 0 0 0.0944 -5.5256 -3.4660 H 0 0 0 0 0 0 -0.8182 -4.5918 -5.2361 H 0 0 0 0 0 0 -0.5634 -4.6619 -6.9168 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC01498445 > -44.3957 > 9.73738e-05 > 1 > ZINC01498445-610 $$$$ ZINC01504913 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.7589 -0.0828 -4.9293 C 0 0 0 0 0 0 2.1067 -0.1487 -3.6842 C 0 0 0 0 0 0 0.8577 0.4859 -3.4988 C 0 0 0 0 0 0 0.2735 1.1821 -4.5760 C 0 0 0 0 0 0 0.9184 1.2562 -5.8325 C 0 0 0 0 0 0 2.1686 0.6170 -5.9985 C 0 0 0 0 0 0 0.2946 1.9891 -6.9514 N 0 3 0 0 0 0 0.8946 2.0326 -8.0207 O 0 0 0 0 0 0 -0.7949 2.5201 -6.7611 O 0 5 0 0 0 0 0.1968 0.4494 -2.3245 N 0 0 0 0 0 0 0.6802 -0.1773 -1.1054 C 0 0 1 0 0 0 1.6768 0.2280 -0.9194 H 0 0 0 0 0 0 -0.2624 0.1965 0.0781 C 0 0 2 0 0 0 0.2615 -0.0259 1.0095 H 0 0 0 0 0 0 -1.5713 -0.6210 0.0060 C 0 0 1 0 0 0 -2.1781 -0.2913 -0.8391 H 0 0 0 0 0 0 -1.2609 -2.1117 -0.1261 C 0 0 2 0 0 0 -0.7239 -2.4644 0.7569 H 0 0 0 0 0 0 -0.3829 -2.3211 -1.3645 C 0 0 0 0 0 0 0.8158 -1.5682 -1.2038 O 0 0 0 0 0 0 -2.4868 -2.8182 -0.2316 O 0 0 0 0 0 0 -2.3252 -0.5037 1.1959 O 0 0 0 0 0 0 -0.5867 1.5761 0.0222 O 0 0 0 0 0 0 3.7123 -0.5728 -5.0639 H 0 0 0 0 0 0 2.5767 -0.7006 -2.8833 H 0 0 0 0 0 0 -0.6813 1.6707 -4.4446 H 0 0 0 0 0 0 2.6776 0.6609 -6.9511 H 0 0 0 0 0 0 -0.7297 0.8548 -2.2496 H 0 0 0 0 0 0 -0.9022 -2.0274 -2.2783 H 0 0 0 0 0 0 -0.1203 -3.3735 -1.4721 H 0 0 0 0 0 0 -2.2939 -3.7422 -0.2940 H 0 0 0 0 0 0 -2.9922 -1.1748 1.1191 H 0 0 0 0 0 0 0.2155 2.0690 0.0862 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC01504913 > 11_R_20_10_13_12 > 13_S_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > 18.203 > 0.000132605 > 1 > 11_R_20_10_13_12 > 13_S_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > 11_R_20_10_13_12 > 13_S_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > ZINC01504913-611 $$$$ ZINC01504917 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.6167 -3.1115 3.5365 C 0 0 0 0 0 0 2.3910 -2.3797 2.3560 C 0 0 0 0 0 0 1.9880 -1.0302 2.4176 C 0 0 0 0 0 0 1.8154 -0.4205 3.6815 C 0 0 0 0 0 0 2.0417 -1.1435 4.8754 C 0 0 0 0 0 0 2.4428 -2.4966 4.7906 C 0 0 0 0 0 0 1.8631 -0.4931 6.1884 N 0 3 0 0 0 0 2.0888 -1.1545 7.1967 O 0 0 0 0 0 0 1.4960 0.6775 6.2118 O 0 5 0 0 0 0 1.7853 -0.3726 1.2569 N 0 0 0 0 0 0 1.4891 1.0468 1.1659 C 0 0 2 0 0 0 0.6444 1.2617 1.8258 H 0 0 0 0 0 0 1.1245 1.3691 -0.2997 C 0 0 2 0 0 0 1.9662 1.1088 -0.9442 H 0 0 0 0 0 0 0.8083 2.8756 -0.3975 C 0 0 1 0 0 0 -0.0963 3.1093 0.1670 H 0 0 0 0 0 0 1.9961 3.6828 0.1400 C 0 0 2 0 0 0 2.8705 3.5262 -0.4953 H 0 0 0 0 0 0 2.3277 3.2153 1.5675 C 0 0 0 0 0 0 2.5875 1.8142 1.5478 O 0 0 0 0 0 0 1.6490 5.0572 0.1161 O 0 0 0 0 0 0 0.6497 3.2953 -1.7376 O 0 0 0 0 0 0 -0.0084 0.6044 -0.6481 O 0 0 0 0 0 0 2.9239 -4.1459 3.4798 H 0 0 0 0 0 0 2.5285 -2.8704 1.4029 H 0 0 0 0 0 0 1.5207 0.6151 3.7560 H 0 0 0 0 0 0 2.6200 -3.0667 5.6919 H 0 0 0 0 0 0 2.2217 -0.7692 0.4353 H 0 0 0 0 0 0 3.2120 3.7313 1.9421 H 0 0 0 0 0 0 1.5114 3.4358 2.2579 H 0 0 0 0 0 0 2.4024 5.5613 0.3873 H 0 0 0 0 0 0 0.6290 4.2426 -1.6925 H 0 0 0 0 0 0 0.0585 -0.2010 -0.1551 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC01504917 > 11_S_20_10_13_12 > 13_S_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > 14.7798 > 7.21919e-05 > 1 > 11_S_20_10_13_12 > 13_S_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > 11_S_20_10_13_12 > 13_S_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > ZINC01504917-612 $$$$ ZINC01505980 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -4.3918 -3.0171 4.2446 C 0 0 0 0 0 0 -3.1140 -2.3279 3.8070 C 0 0 0 0 0 0 -2.4003 -2.8157 2.6942 C 0 0 0 0 0 0 -1.2152 -2.1841 2.2773 C 0 0 0 0 0 0 -0.7290 -1.0541 2.9707 C 0 0 0 0 0 0 -1.4513 -0.5669 4.0806 C 0 0 0 0 0 0 -2.6475 -1.1963 4.5110 C 0 0 0 0 0 0 -3.3969 -0.7712 5.5892 O 0 0 0 0 0 0 -2.9764 0.3915 6.2868 C 0 0 0 0 0 0 0.4043 -0.4126 2.6130 N 0 0 0 0 0 0 1.1941 -0.7381 1.4402 C 0 0 2 0 0 0 1.4131 -1.8060 1.5047 H 0 0 0 0 0 0 2.5195 0.0553 1.4323 C 0 0 2 0 0 0 3.0011 -0.0558 2.4054 H 0 0 0 0 0 0 2.2844 1.5525 1.1140 C 0 0 1 0 0 0 3.2472 2.0181 0.8944 H 0 0 0 0 0 0 1.3614 1.7418 -0.1035 C 0 0 1 0 0 0 1.9096 1.5139 -1.0188 H 0 0 0 0 0 0 0.1085 0.8398 -0.0162 C 0 0 2 0 0 0 -0.5408 1.1901 0.7882 H 0 0 0 0 0 0 0.5320 -0.5048 0.2308 O 0 0 0 0 0 0 -0.6889 0.8294 -1.3327 C 0 0 0 0 0 0 -1.9853 0.2951 -1.1284 O 0 0 0 0 0 0 1.0048 3.1081 -0.0875 O 0 0 0 0 0 0 1.7552 2.2582 2.2378 O 0 0 0 0 0 0 3.3941 -0.5118 0.4901 O 0 0 0 0 0 0 -4.2971 -3.3657 5.2732 H 0 0 0 0 0 0 -5.2287 -2.3200 4.1959 H 0 0 0 0 0 0 -4.6245 -3.8744 3.6131 H 0 0 0 0 0 0 -2.7607 -3.6742 2.1474 H 0 0 0 0 0 0 -0.7036 -2.5728 1.4098 H 0 0 0 0 0 0 -1.0689 0.2969 4.6000 H 0 0 0 0 0 0 -3.6828 0.6037 7.0893 H 0 0 0 0 0 0 -1.9949 0.2501 6.7411 H 0 0 0 0 0 0 -2.9514 1.2629 5.6311 H 0 0 0 0 0 0 0.4885 0.5523 2.9138 H 0 0 0 0 0 0 -0.8040 1.8492 -1.7033 H 0 0 0 0 0 0 -0.1614 0.2654 -2.1025 H 0 0 0 0 0 0 -2.4482 0.2904 -1.9515 H 0 0 0 0 0 0 0.9302 3.3035 0.8433 H 0 0 0 0 0 0 2.4512 2.3369 2.8764 H 0 0 0 0 0 0 2.8533 -0.8127 -0.2285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01505980 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > 27.7594 > 9.41388e-05 > 1 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > ZINC01505980-613 $$$$ ZINC01509765 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -5.5040 -2.1570 1.1644 C 0 0 0 0 0 0 -4.4606 -1.2098 1.5593 N 0 0 0 0 0 0 -3.8498 -0.3909 0.5720 C 0 0 0 0 0 0 -2.8882 0.4814 0.9613 C 0 0 0 0 0 0 -2.4417 0.5903 2.3480 C 0 0 0 0 0 0 -1.5316 1.3443 2.6926 O 0 0 0 0 0 0 -3.1021 -0.2245 3.1906 N 0 0 0 0 0 0 -2.8412 -0.1874 4.1614 H 0 0 0 0 0 0 -4.0833 -1.1112 2.8733 C 0 0 0 0 0 0 -4.5929 -1.7902 3.7620 O 0 0 0 0 0 0 -2.4641 1.1694 -0.1739 N 0 0 0 0 0 0 -3.1917 0.6275 -1.1726 C 0 0 0 0 0 0 -4.0619 -0.3154 -0.8013 N 0 0 0 0 0 0 -1.4706 2.2253 -0.2991 C 0 0 0 0 0 0 -0.0648 1.6506 -0.4583 C 0 0 0 0 0 0 0.4020 1.4691 -1.5815 O 0 0 0 0 0 0 0.6064 1.3570 0.6632 N 0 0 0 0 0 0 1.8975 0.8373 0.5985 N 0 0 0 0 0 0 -5.2223 -3.1733 1.4430 H 0 0 0 0 0 0 -6.4438 -1.9173 1.6634 H 0 0 0 0 0 0 -5.6885 -2.1494 0.0901 H 0 0 0 0 0 0 -3.0886 0.9398 -2.2027 H 0 0 0 0 0 0 -1.5232 2.8883 0.5646 H 0 0 0 0 0 0 -1.7080 2.8321 -1.1739 H 0 0 0 0 0 0 0.1781 1.5021 1.5738 H 0 0 0 0 0 0 1.8487 -0.1798 0.6132 H 0 0 0 0 0 0 2.2919 1.1027 -0.3051 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 M END > ZINC01509765 > -30.3394 > 0.000124977 > 1 > ZINC01509765-614 $$$$ ZINC01509765 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -5.6930 -2.1903 1.0815 C 0 0 0 0 0 0 -4.7038 -1.2350 1.5911 N 0 0 0 0 0 0 -3.9184 -0.4560 0.7030 C 0 0 0 0 0 0 -3.0083 0.4251 1.1671 C 0 0 0 0 0 0 -2.8077 0.5735 2.6423 C 0 0 0 0 0 0 -1.9792 1.3432 3.1178 O 0 0 0 0 0 0 -3.6089 -0.2129 3.3832 N 0 0 0 0 0 0 -3.5068 -0.1423 4.3838 H 0 0 0 0 0 0 -4.5354 -1.0983 2.9421 C 0 0 0 0 0 0 -5.1908 -1.7470 3.7470 O 0 0 0 0 0 0 -2.3990 1.0163 0.0879 N 0 0 0 0 0 0 -2.9347 0.4845 -1.0358 C 0 0 0 0 0 0 -1.3179 2.0261 0.0446 C 0 0 0 0 0 0 -0.0006 1.4195 -0.4513 C 0 0 0 0 0 0 -0.0122 0.7097 -1.4583 O 0 0 0 0 0 0 1.1090 1.6671 0.2546 N 0 0 0 0 0 0 2.3229 1.0995 -0.1265 N 0 0 0 0 0 0 -5.4427 -3.2046 1.3992 H 0 0 0 0 0 0 -6.6859 -1.9604 1.4741 H 0 0 0 0 0 0 -5.7658 -2.1947 -0.0051 H 0 0 0 0 0 0 -2.6302 0.7174 -2.0485 H 0 0 0 0 0 0 -1.1945 2.4812 1.0268 H 0 0 0 0 0 0 -1.6192 2.8232 -0.6368 H 0 0 0 0 0 0 1.0907 2.2392 1.0889 H 0 0 0 0 0 0 2.1339 0.3960 -0.8422 H 0 0 0 0 0 0 2.9179 1.8115 -0.5481 H 0 0 0 0 0 0 -3.8686 -0.4182 -0.6660 N 0 3 0 0 0 0 -4.4124 -0.9850 -1.3072 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 21 1 0 0 0 12 27 2 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 27 28 1 0 0 0 M CHG 1 27 1 M END > ZINC01509765 > 2.76804 > 0.000127528 > 1 > ZINC01509765-615 $$$$ ZINC01510515 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.3473 -3.7063 -1.8170 C 0 0 0 0 0 0 -1.0633 -2.8567 -0.8867 N 0 0 0 0 0 0 -1.8416 -1.6837 -0.7559 N 0 0 2 0 0 0 -2.6883 -1.2322 -1.9250 C 0 0 1 0 0 0 -2.1268 -0.4873 -2.4921 H 0 0 0 0 0 0 -3.0916 -2.3156 -2.8150 N 0 0 0 0 0 0 -2.4232 -3.3947 -2.7739 C 0 0 0 0 0 0 -2.6659 -4.4268 -3.6488 O 0 0 0 0 0 0 -3.8304 -0.6117 -1.4077 O 0 0 0 0 0 0 -1.4629 -0.7194 0.3364 C 0 0 2 0 0 0 -2.2845 -0.0044 0.3980 H 0 0 0 0 0 0 -0.0870 -0.0824 0.0545 C 0 0 2 0 0 0 0.4000 -0.6355 -0.7501 H 0 0 0 0 0 0 0.6795 -0.3585 1.3440 C 0 0 2 0 0 0 1.7322 -0.5788 1.1610 H 0 0 0 0 0 0 -0.0233 -1.6056 1.8719 C 0 0 2 0 0 0 0.3568 -2.5160 1.4020 H 0 0 0 0 0 0 -1.3571 -1.4384 1.5360 O 0 0 0 0 0 0 0.1435 -1.7090 3.2679 O 0 0 0 0 0 0 0.5854 0.6745 2.3037 O 0 0 0 0 0 0 -0.2270 1.3917 -0.3693 C 0 0 0 0 0 0 1.0470 1.9583 -0.6001 O 0 0 0 0 0 0 -0.8148 -4.6502 -1.9355 H 0 0 0 0 0 0 -2.0753 -5.1179 -3.4004 H 0 0 0 0 0 0 -4.5691 -1.0404 -1.8134 H 0 0 0 0 0 0 -0.3989 -2.4287 3.5563 H 0 0 0 0 0 0 0.3884 0.2023 3.1093 H 0 0 0 0 0 0 -0.8160 1.4655 -1.2841 H 0 0 0 0 0 0 -0.7490 1.9724 0.3931 H 0 0 0 0 0 0 1.4632 2.0502 0.2489 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 9 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 26 1 0 0 0 20 27 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 M END > ZINC01510515 > 4_R_9_3_6_5 > 10_S_18_3_12_11 > 12_S_10_14_21_13 > 14_R_20_16_12_15 > 16_S_18_19_14_17 > 34.7976 > 0.000125482 > 1 > 3_S_2_4_10 > 4_R_9_3_6_5 > 10_S_18_3_12_11 > 12_S_10_14_21_13 > 14_R_20_16_12_15 > 16_S_18_19_14_17 > 3_S_2_4_10 > 4_R_9_3_6_5 > 10_S_18_3_12_11 > 12_S_10_14_21_13 > 14_R_20_16_12_15 > 16_S_18_19_14_17 > ZINC01510515-616 $$$$ ZINC01511116 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.2119 -4.8039 3.2015 C 0 0 0 0 0 0 3.5538 -4.2141 1.8292 C 0 0 1 0 0 0 3.5408 -3.1256 1.9061 H 0 0 0 0 0 0 4.9197 -4.6909 1.3067 C 0 0 1 0 0 0 4.9625 -5.7813 1.3225 H 0 0 0 0 0 0 5.1315 -4.1662 -0.1144 C 0 0 2 0 0 0 5.2476 -3.0809 -0.1034 H 0 0 0 0 0 0 3.9584 -4.5599 -1.0288 C 0 0 2 0 0 0 4.0541 -4.0650 -1.9975 H 0 0 0 0 0 0 2.6045 -4.1508 -0.3960 C 0 0 1 0 0 0 1.7946 -4.6130 -0.9649 H 0 0 0 0 0 0 2.5402 -4.6418 0.9153 O 0 0 0 0 0 0 2.3912 -2.7146 -0.4811 N 0 0 0 0 0 0 1.2298 -2.1021 -0.1713 C 0 0 0 0 0 0 0.0746 -2.8128 0.2240 C 0 0 0 0 0 0 -1.1070 -2.1211 0.5460 C 0 0 0 0 0 0 -1.1584 -0.7158 0.4735 C 0 0 0 0 0 0 -0.0098 0.0081 0.0657 C 0 0 0 0 0 0 1.1753 -0.6966 -0.2423 C 0 0 0 0 0 0 -0.0034 1.4749 -0.0422 N 0 3 0 0 0 0 0.9849 2.0640 0.3843 O 0 0 0 0 0 0 -0.9429 2.0275 -0.6022 O 0 5 0 0 0 0 -2.6326 0.0629 0.9322 Cl 0 0 0 0 0 0 4.0002 -5.9522 -1.2677 O 0 0 0 0 0 0 6.2961 -4.7670 -0.6433 O 0 0 0 0 0 0 5.9860 -4.1771 2.0700 O 0 0 0 0 0 0 3.1914 -5.8931 3.1714 H 0 0 0 0 0 0 3.9488 -4.5042 3.9475 H 0 0 0 0 0 0 2.2356 -4.4585 3.5408 H 0 0 0 0 0 0 3.2208 -2.1380 -0.5035 H 0 0 0 0 0 0 0.0768 -3.8898 0.3063 H 0 0 0 0 0 0 -1.9804 -2.6725 0.8624 H 0 0 0 0 0 0 2.0451 -0.1317 -0.5456 H 0 0 0 0 0 0 3.5331 -6.3655 -0.5524 H 0 0 0 0 0 0 5.9733 -5.5431 -1.0950 H 0 0 0 0 0 0 6.7575 -4.3015 1.5279 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC01511116 > 2_S_12_4_1_3 > 4_S_26_6_2_5 > 6_R_25_8_4_7 > 8_R_24_10_6_9 > 10_R_12_13_8_11 > 8.12 > 6.20705e-05 > 1 > 2_S_12_4_1_3 > 4_S_26_6_2_5 > 6_R_25_8_4_7 > 8_R_24_10_6_9 > 10_R_12_13_8_11 > 2_S_12_4_1_3 > 4_S_26_6_2_5 > 6_R_25_8_4_7 > 8_R_24_10_6_9 > 10_R_12_13_8_11 > ZINC01511116-617 $$$$ ZINC01511130 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -4.6288 0.2199 6.2741 C 0 0 0 0 0 0 -3.9156 0.3096 4.9371 C 0 0 0 0 0 0 -2.6824 0.9878 4.8546 C 0 0 0 0 0 0 -2.0017 1.0875 3.6271 C 0 0 0 0 0 0 -2.5470 0.5088 2.4597 C 0 0 0 0 0 0 -3.7834 -0.1641 2.5442 C 0 0 0 0 0 0 -4.4706 -0.2701 3.7723 C 0 0 0 0 0 0 -5.7989 -1.0043 3.8229 C 0 0 0 0 0 0 -1.9364 0.5740 1.2578 N 0 0 0 0 0 0 -0.6520 1.2129 1.0261 C 0 0 1 0 0 0 0.0270 0.8011 1.7761 H 0 0 0 0 0 0 -0.1090 0.8849 -0.3858 C 0 0 1 0 0 0 -0.2182 -0.1872 -0.5624 H 0 0 0 0 0 0 -0.8714 1.6825 -1.4575 C 0 0 1 0 0 0 -1.8870 1.2953 -1.5587 H 0 0 0 0 0 0 -0.9036 3.1730 -1.1156 C 0 0 2 0 0 0 0.1037 3.5916 -1.1460 H 0 0 0 0 0 0 -1.4976 3.3602 0.2944 C 0 0 1 0 0 0 -2.5293 3.0042 0.3159 H 0 0 0 0 0 0 -0.6775 2.6036 1.1930 O 0 0 0 0 0 0 -1.4526 4.8267 0.7579 C 0 0 0 0 0 0 -2.2667 5.0123 1.9026 O 0 0 0 0 0 0 -1.6730 3.7718 -2.1348 O 0 0 0 0 0 0 -0.1719 1.5237 -2.6758 O 0 0 0 0 0 0 1.2694 1.1862 -0.4766 O 0 0 0 0 0 0 -4.7632 -0.8216 6.5666 H 0 0 0 0 0 0 -4.0625 0.7177 7.0616 H 0 0 0 0 0 0 -5.6083 0.6949 6.2164 H 0 0 0 0 0 0 -2.2500 1.4450 5.7322 H 0 0 0 0 0 0 -1.0698 1.6315 3.5997 H 0 0 0 0 0 0 -4.2129 -0.6111 1.6600 H 0 0 0 0 0 0 -5.7423 -1.8487 4.5101 H 0 0 0 0 0 0 -6.5914 -0.3353 4.1588 H 0 0 0 0 0 0 -6.0807 -1.3898 2.8429 H 0 0 0 0 0 0 -2.5257 0.4205 0.4539 H 0 0 0 0 0 0 -0.4283 5.1392 0.9637 H 0 0 0 0 0 0 -1.8348 5.4755 -0.0316 H 0 0 0 0 0 0 -2.2269 5.9194 2.1627 H 0 0 0 0 0 0 -1.3994 3.3289 -2.9321 H 0 0 0 0 0 0 0.7274 1.3576 -2.4017 H 0 0 0 0 0 0 1.4241 1.9121 0.1147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC01511130 > 10_R_20_9_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 18.3253 > 5.39479e-05 > 1 > 10_R_20_9_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 10_R_20_9_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC01511130-618 $$$$ ZINC01511133 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -2.8851 0.3071 0.4541 C 0 0 0 0 0 0 -2.1723 1.0573 1.5646 C 0 0 0 0 0 0 -0.8407 1.4792 1.3728 C 0 0 0 0 0 0 -0.1588 2.1743 2.3888 C 0 0 0 0 0 0 -0.7984 2.4631 3.6103 C 0 0 0 0 0 0 -2.1331 2.0378 3.8027 C 0 0 0 0 0 0 -2.8212 1.3359 2.7904 C 0 0 0 0 0 0 -4.2498 0.8858 3.0402 C 0 0 0 0 0 0 -0.1066 3.1355 4.5533 N 0 0 0 0 0 0 -0.6424 3.5289 5.8386 C 0 0 2 0 0 0 -1.5572 4.1011 5.6598 H 0 0 0 0 0 0 0.4243 4.3781 6.5553 C 0 0 1 0 0 0 0.6031 5.2873 5.9772 H 0 0 0 0 0 0 -0.0733 4.7422 7.9644 C 0 0 1 0 0 0 -0.8798 5.4751 7.8922 H 0 0 0 0 0 0 -0.5477 3.4992 8.7258 C 0 0 2 0 0 0 0.2956 2.8409 8.9425 H 0 0 0 0 0 0 -1.5814 2.7431 7.8668 C 0 0 1 0 0 0 -2.4509 3.3775 7.6809 H 0 0 0 0 0 0 -0.9142 2.4246 6.6443 O 0 0 0 0 0 0 -2.0382 1.4177 8.4969 C 0 0 0 0 0 0 -3.1966 0.9407 7.8332 O 0 0 0 0 0 0 -1.0749 3.9790 9.9423 O 0 0 0 0 0 0 1.0246 5.2927 8.6625 O 0 0 0 0 0 0 1.6302 3.6404 6.6433 O 0 0 0 0 0 0 -3.7898 0.8367 0.1549 H 0 0 0 0 0 0 -2.2521 0.2033 -0.4275 H 0 0 0 0 0 0 -3.1619 -0.6933 0.7871 H 0 0 0 0 0 0 -0.3314 1.2719 0.4432 H 0 0 0 0 0 0 0.8597 2.4881 2.2151 H 0 0 0 0 0 0 -2.6395 2.2283 4.7377 H 0 0 0 0 0 0 -4.9291 1.3598 2.3317 H 0 0 0 0 0 0 -4.5793 1.1466 4.0466 H 0 0 0 0 0 0 -4.3340 -0.1958 2.9341 H 0 0 0 0 0 0 0.9011 3.1798 4.4719 H 0 0 0 0 0 0 -1.2413 0.6741 8.4610 H 0 0 0 0 0 0 -2.2906 1.5717 9.5472 H 0 0 0 0 0 0 -3.4254 0.0973 8.1925 H 0 0 0 0 0 0 -0.4644 4.6536 10.2219 H 0 0 0 0 0 0 1.7839 4.8738 8.2641 H 0 0 0 0 0 0 1.3527 2.7303 6.6214 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC01511133 > 10_S_20_9_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 11.7773 > 9.60142e-05 > 1 > 10_S_20_9_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 10_S_20_9_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC01511133-619 $$$$ ZINC01512341 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.9834 1.7766 0.7371 C 0 0 0 0 0 0 -1.0393 3.1345 1.0997 C 0 0 0 0 0 0 -0.0940 4.0504 0.5994 C 0 0 0 0 0 0 0.9201 3.6000 -0.2829 C 0 0 0 0 0 0 0.9746 2.2314 -0.6291 C 0 0 0 0 0 0 0.0302 1.3129 -0.1311 C 0 0 0 0 0 0 0.1346 0.0208 -0.5042 N 0 0 0 0 0 0 -0.7125 -1.0354 0.0187 C 0 0 1 0 0 0 -1.7624 -0.7558 -0.1001 H 0 0 0 0 0 0 -0.4224 -2.3490 -0.6962 C 0 0 1 0 0 0 0.6561 -2.4850 -0.8000 H 0 0 0 0 0 0 -0.9902 -3.3521 0.2955 C 0 0 1 0 0 0 -0.4999 -4.3234 0.2166 H 0 0 0 0 0 0 -0.7261 -2.6766 1.6570 C 0 0 1 0 0 0 0.1988 -3.0868 2.0656 H 0 0 0 0 0 0 -0.4866 -1.2960 1.3602 O 0 0 0 0 0 0 -1.8598 -2.8209 2.6886 C 0 0 0 0 0 0 -1.3734 -2.5700 3.9955 O 0 0 0 0 0 0 -2.3619 -3.5040 -0.0239 O 0 0 0 0 0 0 -1.0956 -2.4249 -1.9422 O 0 0 0 0 0 0 1.9280 4.5086 -0.8504 N 0 3 0 0 0 0 3.0866 4.1062 -0.8915 O 0 0 0 0 0 0 1.5591 5.5832 -1.3098 O 0 5 0 0 0 0 -0.2018 5.6929 1.1293 Cl 0 0 0 0 0 0 -1.7165 1.1033 1.1568 H 0 0 0 0 0 0 -1.8077 3.4752 1.7782 H 0 0 0 0 0 0 1.7565 1.9005 -1.2973 H 0 0 0 0 0 0 1.0429 -0.2777 -0.8299 H 0 0 0 0 0 0 -2.6876 -2.1527 2.4484 H 0 0 0 0 0 0 -2.2530 -3.8383 2.6688 H 0 0 0 0 0 0 -2.1023 -2.5865 4.5967 H 0 0 0 0 0 0 -2.3789 -3.3036 -0.9593 H 0 0 0 0 0 0 -0.9122 -1.6155 -2.4007 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC01512341 > 8_R_16_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > 22.0259 > 0.00013551 > 1 > 8_R_16_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > 8_R_16_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > ZINC01512341-620 $$$$ ZINC01514638 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.7637 3.2182 -3.3967 C 0 0 0 0 0 0 4.9023 3.8898 -3.8774 C 0 0 0 0 0 0 5.5042 3.5023 -5.0902 C 0 0 0 0 0 0 4.9533 2.4303 -5.8368 C 0 0 0 0 0 0 3.8173 1.7554 -5.3378 C 0 0 0 0 0 0 3.2140 2.1409 -4.1254 C 0 0 0 0 0 0 2.1292 1.4637 -3.7033 N 0 0 0 0 0 0 1.3541 1.7843 -2.5228 C 0 0 1 0 0 0 1.0933 2.8450 -2.5692 H 0 0 0 0 0 0 0.0900 0.8959 -2.5257 C 0 0 1 0 0 0 0.3896 -0.1538 -2.5252 H 0 0 0 0 0 0 -0.7645 1.2202 -1.2875 C 0 0 1 0 0 0 -1.5687 0.4880 -1.1945 H 0 0 0 0 0 0 0.0734 1.2132 0.0027 C 0 0 1 0 0 0 0.2926 0.1801 0.2787 H 0 0 0 0 0 0 1.4022 1.9724 -0.1867 C 0 0 0 0 0 0 2.0643 1.5057 -1.3567 O 0 0 0 0 0 0 -0.7028 1.8276 1.0225 O 0 0 0 0 0 0 -1.3684 2.4972 -1.4228 O 0 0 0 0 0 0 -0.7299 1.1765 -3.6339 O 0 0 0 0 0 0 5.5294 1.9873 -7.1152 N 0 3 0 0 0 0 5.6312 0.7780 -7.2969 O 0 0 0 0 0 0 5.8244 2.8333 -7.9516 O 0 5 0 0 0 0 6.9297 4.3448 -5.5890 Cl 0 0 0 0 0 0 3.3339 3.5334 -2.4575 H 0 0 0 0 0 0 5.3245 4.7035 -3.3063 H 0 0 0 0 0 0 3.4086 0.9358 -5.9110 H 0 0 0 0 0 0 1.8100 0.6479 -4.2091 H 0 0 0 0 0 0 1.2346 3.0484 -0.2651 H 0 0 0 0 0 0 2.0532 1.8171 0.6739 H 0 0 0 0 0 0 -0.2345 1.7534 1.8423 H 0 0 0 0 0 0 -1.5770 2.7344 -0.5221 H 0 0 0 0 0 0 -1.2202 1.9457 -3.3551 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC01514638 > 8_R_17_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_R_18_12_16_15 > 9.713 > 5.47386e-05 > 1 > 8_R_17_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_R_18_12_16_15 > 8_R_17_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_R_18_12_16_15 > ZINC01514638-621 $$$$ ZINC01514640 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.1351 1.6006 -0.0744 C 0 0 0 0 0 0 -0.6639 1.7957 1.2044 C 0 0 0 0 0 0 0.0127 1.7791 2.4409 C 0 0 0 0 0 0 -0.6962 1.9590 3.6425 C 0 0 0 0 0 0 -2.0946 2.1579 3.6267 C 0 0 0 0 0 0 -2.7674 2.1746 2.3844 C 0 0 0 0 0 0 -2.0654 1.9957 1.1699 C 0 0 0 0 0 0 -2.6917 2.0025 -0.0266 N 0 0 0 0 0 0 -4.1314 2.1158 -0.2072 C 0 0 1 0 0 0 -4.4495 2.9947 0.3575 H 0 0 0 0 0 0 -4.4772 2.3409 -1.7076 C 0 0 1 0 0 0 -3.7647 3.0549 -2.1246 H 0 0 0 0 0 0 -4.4276 1.0274 -2.5043 C 0 0 1 0 0 0 -3.3904 0.7088 -2.6222 H 0 0 0 0 0 0 -5.2255 -0.0693 -1.8021 C 0 0 2 0 0 0 -6.2820 0.2025 -1.7478 H 0 0 0 0 0 0 -4.6770 -0.2319 -0.3804 C 0 0 0 0 0 0 -4.8228 1.0069 0.3060 O 0 0 0 0 0 0 -5.0896 -1.2582 -2.5625 O 0 0 0 0 0 0 -5.0099 1.2117 -3.7832 O 0 0 0 0 0 0 -5.7495 2.9092 -1.8937 O 0 0 0 0 0 0 -2.8407 2.3427 4.8870 N 0 3 0 0 0 0 -2.2146 2.2920 5.9413 O 0 0 0 0 0 0 -4.0499 2.5390 4.8256 O 0 5 0 0 0 0 -0.1866 0.6957 -0.5903 H 0 0 0 0 0 0 1.2016 1.5066 0.1316 H 0 0 0 0 0 0 -0.0002 2.4525 -0.7417 H 0 0 0 0 0 0 1.0821 1.6286 2.4771 H 0 0 0 0 0 0 -0.1622 1.9434 4.5821 H 0 0 0 0 0 0 -3.8380 2.3158 2.3833 H 0 0 0 0 0 0 -2.1633 1.6581 -0.8123 H 0 0 0 0 0 0 -5.2373 -0.9953 0.1595 H 0 0 0 0 0 0 -3.6321 -0.5459 -0.3858 H 0 0 0 0 0 0 -5.6085 -1.9322 -2.1466 H 0 0 0 0 0 0 -5.1504 0.3270 -4.1045 H 0 0 0 0 0 0 -5.9604 2.6867 -2.7958 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC01514640 > 9_R_18_8_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > 7.99944 > 0.000106286 > 1 > 9_R_18_8_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > 9_R_18_8_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > ZINC01514640-622 $$$$ ZINC01514651 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.0000 1.2006 3.6302 C 0 0 0 0 0 0 -2.7408 1.2382 4.8251 C 0 0 0 0 0 0 -4.0116 0.6368 4.9006 C 0 0 0 0 0 0 -4.5458 -0.0190 3.7628 C 0 0 0 0 0 0 -3.7983 -0.0381 2.5641 C 0 0 0 0 0 0 -2.5275 0.5637 2.4849 C 0 0 0 0 0 0 -1.8676 0.5131 1.3088 N 0 0 0 0 0 0 -0.6006 1.1833 1.0618 C 0 0 1 0 0 0 0.0920 0.8057 1.8177 H 0 0 0 0 0 0 -0.0484 0.8502 -0.3464 C 0 0 1 0 0 0 -0.1284 -0.2267 -0.5087 H 0 0 0 0 0 0 -0.8291 1.6126 -1.4319 C 0 0 1 0 0 0 -1.8314 1.1919 -1.5336 H 0 0 0 0 0 0 -0.9129 3.1060 -1.1096 C 0 0 2 0 0 0 0.0788 3.5603 -1.1426 H 0 0 0 0 0 0 -1.5191 3.2855 0.2954 C 0 0 1 0 0 0 -2.5349 2.8863 0.3157 H 0 0 0 0 0 0 -0.6704 2.5743 1.2036 O 0 0 0 0 0 0 -1.5447 4.7539 0.7511 C 0 0 0 0 0 0 -2.3558 4.8935 1.9055 O 0 0 0 0 0 0 -1.7039 3.6659 -2.1337 O 0 0 0 0 0 0 -0.1209 1.4604 -2.6455 O 0 0 0 0 0 0 1.3217 1.1849 -0.4398 O 0 0 0 0 0 0 -5.8604 -0.6785 3.7814 N 0 3 0 0 0 0 -6.5825 -0.5193 2.8021 O 0 0 0 0 0 0 -6.1434 -1.4000 4.7308 O 0 5 0 0 0 0 -4.8795 0.7674 6.3907 Cl 0 0 0 0 0 0 -1.0383 1.6917 3.6084 H 0 0 0 0 0 0 -2.3366 1.7461 5.6883 H 0 0 0 0 0 0 -4.2211 -0.5342 1.7026 H 0 0 0 0 0 0 -2.4262 0.2997 0.4947 H 0 0 0 0 0 0 -0.5366 5.1216 0.9450 H 0 0 0 0 0 0 -1.9701 5.3778 -0.0366 H 0 0 0 0 0 0 -2.3894 5.8072 2.1445 H 0 0 0 0 0 0 -1.4107 3.2332 -2.9296 H 0 0 0 0 0 0 0.7823 1.3199 -2.3699 H 0 0 0 0 0 0 1.4547 1.9445 0.1131 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC01514651 > 8_R_18_7_10_9 > 10_R_23_8_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 20.3804 > 4.93092e-05 > 1 > 8_R_18_7_10_9 > 10_R_23_8_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 8_R_18_7_10_9 > 10_R_23_8_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > ZINC01514651-623 $$$$ ZINC01514653 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.2220 -0.5127 -2.4607 C 0 0 0 0 0 0 -2.0101 -0.4473 -3.6238 C 0 0 0 0 0 0 -3.3408 -0.9076 -3.6153 C 0 0 0 0 0 0 -3.8890 -1.4474 -2.4245 C 0 0 0 0 0 0 -3.0926 -1.4955 -1.2587 C 0 0 0 0 0 0 -1.7614 -1.0365 -1.2645 C 0 0 0 0 0 0 -1.0507 -1.1126 -0.1211 N 0 0 0 0 0 0 0.3062 -0.6316 0.0298 C 0 0 2 0 0 0 0.9300 -1.1406 -0.7106 H 0 0 0 0 0 0 0.7642 -0.9484 1.4663 C 0 0 1 0 0 0 0.7859 -2.0318 1.6022 H 0 0 0 0 0 0 2.1693 -0.3652 1.6963 C 0 0 1 0 0 0 2.9044 -0.9452 1.1341 H 0 0 0 0 0 0 2.2344 1.1122 1.2918 C 0 0 2 0 0 0 1.6266 1.7188 1.9656 H 0 0 0 0 0 0 1.7121 1.2653 -0.1511 C 0 0 1 0 0 0 2.3427 0.6996 -0.8406 H 0 0 0 0 0 0 0.3803 0.7487 -0.1421 O 0 0 0 0 0 0 1.6310 2.7280 -0.6150 C 0 0 0 0 0 0 1.4174 2.7747 -2.0158 O 0 0 0 0 0 0 3.5857 1.4865 1.4357 O 0 0 0 0 0 0 2.4361 -0.4553 3.0805 O 0 0 0 0 0 0 -0.1532 -0.3866 2.3879 O 0 0 0 0 0 0 -5.2675 -1.9548 -2.3552 N 0 3 0 0 0 0 -5.9271 -1.6543 -1.3651 O 0 0 0 0 0 0 -5.6670 -2.6946 -3.2469 O 0 5 0 0 0 0 -4.2603 -0.7491 -5.0712 Cl 0 0 0 0 0 0 -0.2114 -0.1316 -2.5038 H 0 0 0 0 0 0 -1.5930 -0.0278 -4.5277 H 0 0 0 0 0 0 -3.5237 -1.9030 -0.3556 H 0 0 0 0 0 0 -1.5466 -1.2479 0.7529 H 0 0 0 0 0 0 0.8407 3.2634 -0.0876 H 0 0 0 0 0 0 2.5701 3.2394 -0.3975 H 0 0 0 0 0 0 1.3752 3.6798 -2.2854 H 0 0 0 0 0 0 3.8658 1.0846 2.2518 H 0 0 0 0 0 0 1.5747 -0.4138 3.4888 H 0 0 0 0 0 0 -0.4992 0.3830 1.9489 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC01514653 > 8_S_18_7_10_9 > 10_R_23_8_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 14.135 > 8.44039e-05 > 1 > 8_S_18_7_10_9 > 10_R_23_8_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 8_S_18_7_10_9 > 10_R_23_8_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > ZINC01514653-624 $$$$ ZINC01514757 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.6716 9.3350 3.7650 C 0 0 0 0 0 0 3.1237 7.8845 3.5541 C 0 0 0 0 0 0 2.1500 7.0876 2.6666 C 0 0 0 0 0 0 2.5755 5.6361 2.4371 C 0 0 0 0 0 0 3.6004 5.1619 2.9278 O 0 0 0 0 0 0 1.7118 4.9746 1.6636 O 0 0 0 0 0 0 1.9772 3.6193 1.3399 C 0 0 0 0 0 0 0.8610 3.0818 0.4315 C 0 0 2 0 0 0 -0.1094 3.3390 0.8592 H 0 0 0 0 0 0 0.9820 1.5664 0.2067 C 0 0 2 0 0 0 1.5115 1.0683 1.0211 H 0 0 0 0 0 0 1.7224 1.4522 -1.1179 C 0 0 1 0 0 0 1.4180 0.5798 -1.6996 H 0 0 0 0 0 0 1.3305 2.7516 -1.8362 C 0 0 2 0 0 0 2.0579 3.1243 -2.5583 H 0 0 0 0 0 0 1.0187 3.6912 -0.8527 O 0 0 0 0 0 0 0.1000 2.5104 -2.6494 N 0 0 0 0 0 0 -1.1738 2.8661 -2.4465 C 0 0 0 0 0 0 -2.0082 2.4685 -3.4025 N 0 0 0 0 0 0 -1.1072 1.8238 -4.2102 C 0 0 0 0 0 0 0.1641 1.8147 -3.8108 N 0 0 0 0 0 0 -1.5643 1.1575 -5.4836 C 0 0 0 0 0 0 -0.8195 0.5423 -6.2410 O 0 0 0 0 0 0 -2.8627 1.2951 -5.7156 N 0 0 0 0 0 0 3.1176 1.3583 -0.9029 O 0 0 0 0 0 0 -0.3073 0.9865 0.1114 O 0 0 0 0 0 0 2.6002 9.8687 2.8167 H 0 0 0 0 0 0 1.6957 9.3787 4.2495 H 0 0 0 0 0 0 3.3790 9.8743 4.3958 H 0 0 0 0 0 0 3.2234 7.3931 4.5233 H 0 0 0 0 0 0 4.1183 7.8782 3.1052 H 0 0 0 0 0 0 2.0548 7.5695 1.6936 H 0 0 0 0 0 0 1.1569 7.0826 3.1156 H 0 0 0 0 0 0 2.0169 3.0390 2.2629 H 0 0 0 0 0 0 2.9491 3.5250 0.8530 H 0 0 0 0 0 0 -1.4901 3.4245 -1.5764 H 0 0 0 0 0 0 -3.3585 1.8227 -5.0080 H 0 0 0 0 0 0 -3.2868 0.8970 -6.5329 H 0 0 0 0 0 0 3.5451 1.2740 -1.7435 H 0 0 0 0 0 0 -0.2084 0.0518 0.0004 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC01514757 > 8_R_16_10_7_9 > 10_R_26_12_8_11 > 12_S_25_14_10_13 > 14_S_16_17_12_15 > 19.4982 > 4.35114e-05 > 1 > 8_R_16_10_7_9 > 10_R_26_12_8_11 > 12_S_25_14_10_13 > 14_S_16_17_12_15 > 8_R_16_10_7_9 > 10_R_26_12_8_11 > 12_S_25_14_10_13 > 14_S_16_17_12_15 > ZINC01514757-625 $$$$ ZINC01515368 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -3.4697 1.8831 -0.3750 C 0 0 0 0 0 0 -3.8152 3.2395 -0.2469 C 0 0 0 0 0 0 -2.8048 4.1717 0.0472 C 0 0 0 0 0 0 -1.4490 3.7958 0.2183 C 0 0 0 0 0 0 -1.1076 2.4192 0.0934 C 0 0 0 0 0 0 -2.1286 1.4816 -0.2063 C 0 0 0 0 0 0 0.2812 1.9442 0.2613 N 0 3 0 0 0 0 0.5865 0.8811 -0.2735 O 0 0 0 0 0 0 1.0599 2.5983 0.9459 O 0 5 0 0 0 0 -0.6993 4.9372 0.4759 N 0 0 0 0 0 0 -1.4943 5.9636 0.4805 N 0 0 0 0 0 0 -2.7623 5.5354 0.2288 N 0 0 0 0 0 0 -3.9173 6.4968 0.1739 C 0 0 2 0 0 0 -4.7768 5.8932 0.4646 H 0 0 0 0 0 0 -4.0737 7.1632 -1.2059 C 0 0 1 0 0 0 -5.1321 7.3780 -1.3600 H 0 0 0 0 0 0 -3.2788 8.4525 -1.0496 C 0 0 1 0 0 0 -3.7148 9.2527 -1.6503 H 0 0 0 0 0 0 -3.4112 8.7609 0.4564 C 0 0 1 0 0 0 -4.2985 9.3844 0.5811 H 0 0 0 0 0 0 -3.6838 7.5151 1.0998 O 0 0 0 0 0 0 -2.2006 9.4413 1.1222 C 0 0 0 0 0 0 -2.6168 10.1363 2.2815 O 0 0 0 0 0 0 -1.9384 8.2483 -1.5011 O 0 0 0 0 0 0 -3.5351 6.4437 -2.2962 O 0 0 0 0 0 0 -4.2297 1.1499 -0.6064 H 0 0 0 0 0 0 -4.8381 3.5579 -0.3854 H 0 0 0 0 0 0 -1.8769 0.4357 -0.3071 H 0 0 0 0 0 0 -1.4309 8.7079 1.3671 H 0 0 0 0 0 0 -1.7506 10.1712 0.4489 H 0 0 0 0 0 0 -1.8741 10.2415 2.8578 H 0 0 0 0 0 0 -1.4859 9.0792 -1.5195 H 0 0 0 0 0 0 -2.6227 6.7324 -2.3112 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 25 33 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC01515368 > 13_S_21_12_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 74.4698 > 7.53027e-05 > 1 > 13_S_21_12_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 13_S_21_12_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > ZINC01515368-626 $$$$ ZINC01529416 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -2.2746 -0.9751 2.8358 C 0 0 0 0 0 0 -1.2629 -0.1530 2.4876 C 0 0 0 0 0 0 -1.4880 1.0755 1.8898 N 0 0 0 0 0 0 -2.8031 1.5111 1.6434 C 0 0 0 0 0 0 -3.0323 2.6018 1.1215 O 0 0 0 0 0 0 -3.8227 0.6804 2.0260 N 0 0 0 0 0 0 -3.6116 -0.4981 2.5700 C 0 0 0 0 0 0 -4.6860 -1.2380 2.8698 N 0 0 0 0 0 0 -0.3545 1.9261 1.3839 C 0 0 2 0 0 0 -0.6283 2.9630 1.5944 H 0 0 0 0 0 0 -0.0493 1.6878 -0.0993 C 0 0 1 0 0 0 -0.6146 2.3779 -0.7244 H 0 0 0 0 0 0 1.4751 1.8891 -0.1620 C 0 0 1 0 0 0 1.7589 2.7187 -0.8079 H 0 0 0 0 0 0 1.8845 2.1352 1.3027 C 0 0 1 0 0 0 1.9448 3.2144 1.4571 H 0 0 0 0 0 0 0.8089 1.6426 2.0878 O 0 0 0 0 0 0 3.1969 1.4759 1.7447 C 0 0 0 0 0 0 3.4988 1.9551 3.0413 O 0 0 0 0 0 0 1.9982 0.6867 -0.6797 O 0 0 0 0 0 0 1.0343 -0.6574 -0.4331 P 0 0 0 0 0 0 1.2724 -1.1903 0.9216 O 0 0 0 0 0 0 -0.2974 0.3467 -0.4794 O 0 0 0 0 0 0 -2.0472 -1.9328 3.2789 H 0 0 0 0 0 0 -0.2558 -0.4862 2.6813 H 0 0 0 0 0 0 -4.5814 -2.1893 3.1802 H 0 0 0 0 0 0 -5.5848 -0.8606 2.6157 H 0 0 0 0 0 0 3.1143 0.3884 1.7531 H 0 0 0 0 0 0 4.0049 1.7354 1.0604 H 0 0 0 0 0 0 2.7700 1.6757 3.5795 H 0 0 0 0 0 0 1.0713 -1.5139 -1.6315 O 0 5 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 21 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC01529416 > 9_S_17_3_11_10 > 11_R_23_9_13_12 > 13_R_20_11_15_14 > 15_S_17_13_18_16 > -103.634 > 7.61926e-05 > 1 > 9_S_17_3_11_10 > 11_R_23_9_13_12 > 13_R_20_11_15_14 > 15_S_17_13_18_16 > 9_S_17_3_11_10 > 11_R_23_9_13_12 > 13_R_20_11_15_14 > 15_S_17_13_18_16 > ZINC01529416-627 $$$$ ZINC01529923 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 1.5728 7.3769 -0.5548 C 0 0 0 0 0 0 1.4340 5.8956 -0.2620 C 0 0 0 0 0 0 2.4146 4.9876 -0.5160 C 0 0 0 0 0 0 2.2377 3.6207 -0.2134 N 0 0 0 0 0 0 0.9724 3.1746 0.2242 C 0 0 0 0 0 0 0.7081 1.9118 0.4078 N 0 0 0 0 0 0 -0.5511 1.4997 0.8586 C 0 0 0 0 0 0 -0.8272 0.3206 1.0276 O 0 0 0 0 0 0 -1.4940 2.4287 1.1135 N 0 0 0 0 0 0 -2.3795 2.0796 1.4407 H 0 0 0 0 0 0 -1.3961 3.7629 0.9785 C 0 0 0 0 0 0 -2.3339 4.5154 1.2445 O 0 0 0 0 0 0 -0.0582 4.2607 0.4754 C 0 0 0 0 0 0 0.2026 5.4953 0.2696 N 0 0 0 0 0 0 3.3579 2.6668 -0.2268 C 0 0 0 0 0 0 3.4026 1.8202 -1.5182 C 0 0 1 0 0 0 2.8608 2.3383 -2.3127 H 0 0 0 0 0 0 4.8511 1.5420 -1.9924 C 0 0 2 0 0 0 5.4948 2.4065 -1.8228 H 0 0 0 0 0 0 4.9299 1.1567 -3.4856 C 0 0 2 0 0 0 4.2183 0.3614 -3.7155 H 0 0 0 0 0 0 6.3365 0.7395 -3.9483 C 0 0 0 0 0 0 6.3671 0.7236 -5.3725 O 0 0 0 0 0 0 4.6366 2.2763 -4.2895 O 0 0 0 0 0 0 5.2923 0.4700 -1.1907 O 0 0 0 0 0 0 2.7848 0.5630 -1.2467 O 0 0 0 0 0 0 3.7300 5.3982 -1.1732 C 0 0 0 0 0 0 1.5598 7.5558 -1.6301 H 0 0 0 0 0 0 0.7532 7.9436 -0.1109 H 0 0 0 0 0 0 2.5053 7.7673 -0.1465 H 0 0 0 0 0 0 4.2960 3.2042 -0.0952 H 0 0 0 0 0 0 3.3221 2.0194 0.6515 H 0 0 0 0 0 0 7.0894 1.4380 -3.5788 H 0 0 0 0 0 0 6.5896 -0.2450 -3.5508 H 0 0 0 0 0 0 7.1992 0.3656 -5.6494 H 0 0 0 0 0 0 5.0715 2.0494 -5.1109 H 0 0 0 0 0 0 4.4701 0.0083 -1.0170 H 0 0 0 0 0 0 1.9406 0.7308 -0.8390 H 0 0 0 0 0 0 3.5889 6.2478 -1.8408 H 0 0 0 0 0 0 4.4589 5.6857 -0.4154 H 0 0 0 0 0 0 4.1564 4.6117 -1.7947 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 14 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 27 39 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC01529923 > 16_S_26_18_15_17 > 18_R_25_20_16_19 > 20_S_24_18_22_21 > -8.05103 > 9.36062e-05 > 1 > 16_S_26_18_15_17 > 18_R_25_20_16_19 > 20_S_24_18_22_21 > 16_S_26_18_15_17 > 18_R_25_20_16_19 > 20_S_24_18_22_21 > ZINC01529923-628 $$$$ ZINC01530075 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.5282 -2.7376 -0.6767 C 0 0 0 0 0 0 3.7578 -1.8229 -0.9894 C 0 0 1 0 0 0 3.8502 -1.7514 -2.0737 H 0 0 0 0 0 0 3.5663 -0.4459 -0.5280 N 0 0 0 0 0 0 2.3292 0.0986 -0.2558 C 0 0 0 0 0 0 2.2262 1.5161 0.0980 C 0 0 0 0 0 0 3.1854 2.2836 0.1787 O 0 0 0 0 0 0 0.9665 1.9382 0.3426 N 0 0 0 0 0 0 0.8753 2.9080 0.5850 H 0 0 0 0 0 0 -0.1556 1.1039 0.2765 C 0 0 0 0 0 0 -0.0532 -0.1514 -0.0258 N 0 0 0 0 0 0 1.2156 -0.6605 -0.2937 C 0 0 0 0 0 0 1.2617 -2.0112 -0.5715 N 0 0 0 0 0 0 -1.3456 1.7342 0.5598 N 0 0 0 0 0 0 5.0718 -2.4068 -0.4331 C 0 0 0 0 0 0 5.8434 -1.7528 0.2787 O 0 0 0 0 0 0 5.4548 -3.8548 -0.7941 C 0 0 1 0 0 0 4.6625 -4.5328 -0.4771 H 0 0 0 0 0 0 5.7594 -4.0415 -2.2942 C 0 0 0 0 0 0 4.5697 -4.2295 -3.0357 O 0 0 0 0 0 0 6.6204 -4.1894 -0.0692 O 0 0 0 0 0 0 2.6758 -3.2459 0.2774 H 0 0 0 0 0 0 2.4342 -3.5152 -1.4353 H 0 0 0 0 0 0 4.3871 0.0880 -0.2693 H 0 0 0 0 0 0 0.3981 -2.5336 -0.5714 H 0 0 0 0 0 0 -2.2172 1.2255 0.5388 H 0 0 0 0 0 0 -1.4618 2.7068 0.7939 H 0 0 0 0 0 0 6.3027 -3.1816 -2.6909 H 0 0 0 0 0 0 6.3995 -4.9111 -2.4527 H 0 0 0 0 0 0 4.3772 -5.1566 -3.0667 H 0 0 0 0 0 0 6.8886 -3.3713 0.3437 H 0 0 0 0 0 0 1 13 1 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 12 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC01530075 > 2_R_4_15_1_3 > 17_R_21_15_19_18 > 2.27597 > 8.50126e-05 > 1 > 2_R_4_15_1_3 > 17_R_21_15_19_18 > 2_R_4_15_1_3 > 17_R_21_15_19_18 > ZINC01530075-629 $$$$ ZINC01530126 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 7.5210 0.3131 0.1753 C 0 0 0 0 0 0 6.2930 1.0159 0.7430 C 0 0 0 0 0 0 6.4125 2.0774 1.3617 O 0 0 0 0 0 0 4.9141 0.3390 0.5134 C 0 0 0 0 0 0 4.9229 -0.8844 0.3638 O 0 0 0 0 0 0 3.6696 1.1782 0.4745 C 0 0 0 0 0 0 2.4585 0.6777 0.1022 C 0 0 0 0 0 0 1.3218 1.4776 0.0732 N 0 0 0 0 0 0 1.3892 2.7961 0.4882 C 0 0 0 0 0 0 2.5801 3.3147 0.8629 C 0 0 0 0 0 0 2.6437 4.7048 1.3039 C 0 0 0 0 0 0 3.6739 5.2702 1.6640 O 0 0 0 0 0 0 1.4558 5.3494 1.2891 N 0 0 0 0 0 0 1.4841 6.3079 1.5904 H 0 0 0 0 0 0 0.2508 4.7568 0.8911 C 0 0 0 0 0 0 0.1932 3.5241 0.5012 N 0 0 0 0 0 0 -0.8374 5.5951 0.9554 N 0 0 0 0 0 0 3.7324 2.5332 0.8456 N 0 0 0 0 0 0 0.0702 0.9305 -0.2351 O 0 0 0 0 0 0 2.1584 -0.5661 -0.2885 O 0 0 0 0 0 0 7.6869 -0.6268 0.7013 H 0 0 0 0 0 0 7.3743 0.0960 -0.8824 H 0 0 0 0 0 0 8.4055 0.9393 0.2871 H 0 0 0 0 0 0 -0.8259 6.5580 1.2537 H 0 0 0 0 0 0 -1.7611 5.2835 0.6910 H 0 0 0 0 0 0 4.6060 2.9360 1.1831 H 0 0 0 0 0 0 -0.5131 1.6597 -0.0505 H 0 0 0 0 0 0 1.2213 -0.5388 -0.4513 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 18 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 M END > ZINC01530126 > -26.9047 > 5.27984e-05 > 1 > ZINC01530126-630 $$$$ ZINC01530126 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 7.4674 0.3857 0.1515 C 0 0 0 0 0 0 6.2326 0.9912 0.8090 C 0 0 0 0 0 0 6.3363 1.9655 1.5575 O 0 0 0 0 0 0 4.8638 0.3284 0.5034 C 0 0 0 0 0 0 4.8770 -0.8821 0.2715 O 0 0 0 0 0 0 3.6172 1.1649 0.4912 C 0 0 0 0 0 0 2.4121 0.6867 0.0814 C 0 0 0 0 0 0 1.2789 1.4961 0.0638 N 0 0 0 0 0 0 1.3285 2.8156 0.4880 C 0 0 0 0 0 0 2.5252 3.2919 0.9026 C 0 0 0 0 0 0 2.6422 4.6790 1.3627 C 0 0 0 0 0 0 3.7226 5.1184 1.7506 O 0 0 0 0 0 0 1.4801 5.4622 1.3371 N 0 0 0 0 0 0 -0.6099 3.2441 0.0845 H 0 0 0 0 0 0 0.3701 4.9508 0.9162 C 0 0 0 0 0 0 0.2242 3.6435 0.4861 N 0 0 0 0 0 0 -0.7638 5.7194 0.8801 N 0 0 0 0 0 0 3.6661 2.4987 0.9172 N 0 0 0 0 0 0 0.0159 0.9177 -0.1506 O 0 0 0 0 0 0 2.1323 -0.5322 -0.3990 O 0 0 0 0 0 0 7.6509 -0.6107 0.5528 H 0 0 0 0 0 0 7.3189 0.3040 -0.9249 H 0 0 0 0 0 0 8.3424 1.0068 0.3399 H 0 0 0 0 0 0 -0.7199 6.6830 1.1803 H 0 0 0 0 0 0 -1.6800 5.4410 0.5720 H 0 0 0 0 0 0 4.5158 2.9235 1.2918 H 0 0 0 0 0 0 -0.2252 0.5537 0.6924 H 0 0 0 0 0 0 1.2511 -0.4750 -0.7452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 18 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 M END > ZINC01530126 > -45.8497 > 8.90612e-05 > 1 > ZINC01530126-631 $$$$ ZINC01530126 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 7.5194 0.1996 0.4942 C 0 0 0 0 0 0 6.2667 1.0199 0.7834 C 0 0 0 0 0 0 6.3683 2.1750 1.2156 O 0 0 0 0 0 0 4.8883 0.3429 0.5135 C 0 0 0 0 0 0 4.9059 -0.8678 0.2877 O 0 0 0 0 0 0 3.6276 1.1703 0.5368 C 0 0 0 0 0 0 2.4037 0.6658 0.2229 C 0 0 0 0 0 0 1.2725 1.4716 0.2600 N 0 0 0 0 0 0 1.3129 2.7712 0.6280 C 0 0 0 0 0 0 2.5726 3.3140 0.9610 C 0 0 0 0 0 0 2.5529 4.6645 1.3360 C 0 0 0 0 0 0 3.7104 5.2950 1.6798 O 0 0 0 0 0 0 1.4062 5.3617 1.3653 N 0 0 0 0 0 0 4.4453 4.7067 1.6698 H 0 0 0 0 0 0 0.2996 4.7216 1.0328 C 0 0 0 0 0 0 0.1594 3.4645 0.6576 N 0 0 0 0 0 0 -0.8419 5.4520 1.0827 N 0 0 0 0 0 0 3.6831 2.5264 0.9033 N 0 0 0 0 0 0 0.0042 0.9351 -0.0268 O 0 0 0 0 0 0 2.0871 -0.5790 -0.1527 O 0 0 0 0 0 0 7.5529 -0.6718 1.1477 H 0 0 0 0 0 0 7.5107 -0.1452 -0.5396 H 0 0 0 0 0 0 8.4156 0.7969 0.6584 H 0 0 0 0 0 0 -0.7498 6.4492 1.1943 H 0 0 0 0 0 0 -1.6707 5.0814 0.6487 H 0 0 0 0 0 0 4.6080 2.8754 1.1417 H 0 0 0 0 0 0 -0.5586 1.6942 0.1309 H 0 0 0 0 0 0 1.1442 -0.5605 -0.2777 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 18 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 15 17 1 0 0 0 15 16 2 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 M END > ZINC01530126 > -83.3568 > 0.000182019 > 1 > ZINC01530126-632 $$$$ ZINC01531158 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -0.0979 1.0573 -0.0540 C 0 0 0 0 0 0 -0.6284 1.6355 1.2633 C 0 0 0 0 0 0 0.0309 1.0158 2.4497 N 0 3 0 0 0 0 1.0292 1.5685 2.8949 O 0 0 0 0 0 0 -0.4624 -0.0133 2.8950 O 0 5 0 0 0 0 -0.7830 1.6737 -1.2752 C 0 0 0 0 0 0 -0.1959 1.0907 -2.4411 O 0 0 0 0 0 0 -0.7224 1.5725 -3.6547 C 0 0 2 0 0 0 -1.8096 1.4075 -3.6168 H 0 0 0 0 0 0 -0.0613 0.8069 -4.8100 C 0 0 2 0 0 0 1.0134 0.9971 -4.7796 H 0 0 0 0 0 0 -0.6488 1.2921 -6.1380 C 0 0 1 0 0 0 -1.7115 1.0430 -6.1691 H 0 0 0 0 0 0 -0.4818 2.8105 -6.2462 C 0 0 2 0 0 0 0.5830 3.0507 -6.2554 H 0 0 0 0 0 0 -1.1366 3.4947 -5.0227 C 0 0 1 0 0 0 -2.2065 3.2781 -5.0020 H 0 0 0 0 0 0 -0.5206 2.9544 -3.8386 O 0 0 0 0 0 0 -0.9376 5.0176 -4.9883 C 0 0 0 0 0 0 -1.5763 5.6023 -3.8526 O 0 0 0 0 0 0 -1.0442 3.2414 -7.4769 O 0 0 0 0 0 0 -0.0011 0.6427 -7.2272 O 0 0 0 0 0 0 -0.2902 -0.5868 -4.6391 O 0 0 0 0 0 0 -0.2410 -0.0238 -0.0590 H 0 0 0 0 0 0 0.9777 1.2277 -0.1133 H 0 0 0 0 0 0 -0.4467 2.7080 1.3383 H 0 0 0 0 0 0 -1.6970 1.4573 1.3846 H 0 0 0 0 0 0 -1.8556 1.4738 -1.2604 H 0 0 0 0 0 0 -0.6384 2.7555 -1.2905 H 0 0 0 0 0 0 0.1260 5.2579 -4.9670 H 0 0 0 0 0 0 -1.3474 5.4653 -5.8951 H 0 0 0 0 0 0 -1.4065 6.5544 -3.8584 H 0 0 0 0 0 0 -0.6988 2.6246 -8.1455 H 0 0 0 0 0 0 -0.0267 -0.3064 -7.0181 H 0 0 0 0 0 0 0.0225 -0.8040 -3.7458 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 M CHG 2 3 1 5 -1 M END > ZINC01531158 > 8_S_18_7_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 9.09876 > 6.97146e-05 > 1 > 8_S_18_7_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 8_S_18_7_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > ZINC01531158-633 $$$$ ZINC01532206 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.5887 5.5580 1.0739 C 0 0 0 0 0 0 3.1590 6.5992 0.3497 N 0 0 0 0 0 0 2.2007 6.4082 -0.5769 C 0 0 0 0 0 0 1.6764 5.1102 -0.7575 C 0 0 0 0 0 0 2.2252 4.1178 0.0755 C 0 0 0 0 0 0 3.1926 4.2830 1.0236 N 0 0 0 0 0 0 1.5358 2.9983 -0.3262 N 0 0 0 0 0 0 0.6378 3.2895 -1.3165 N 0 0 0 0 0 0 0.7137 4.5603 -1.5906 N 0 0 0 0 0 0 1.6966 1.6081 0.1940 C 0 0 2 0 0 0 2.3481 1.6956 1.0658 H 0 0 0 0 0 0 2.2452 0.6816 -0.9003 C 0 0 2 0 0 0 2.0699 1.0980 -1.8938 H 0 0 0 0 0 0 1.4325 -0.5888 -0.6767 C 0 0 2 0 0 0 1.2893 -1.1464 -1.6041 H 0 0 0 0 0 0 0.1050 -0.0858 -0.0927 C 0 0 1 0 0 0 -0.3023 -0.8046 0.6205 H 0 0 0 0 0 0 0.4327 1.1332 0.5710 O 0 0 0 0 0 0 -0.9551 0.2148 -1.1667 C 0 0 0 0 0 0 -2.1708 0.5183 -0.5196 O 0 0 0 0 0 0 2.1001 -1.4381 0.2601 O 0 0 0 0 0 0 3.5941 0.3238 -0.7041 O 0 0 0 0 0 0 1.8049 7.4793 -1.2741 N 0 0 0 0 0 0 4.3584 5.7808 1.7991 H 0 0 0 0 0 0 -0.6600 1.0322 -1.8236 H 0 0 0 0 0 0 -1.1179 -0.6597 -1.7978 H 0 0 0 0 0 0 -2.0063 1.2458 0.0664 H 0 0 0 0 0 0 1.5123 -2.1390 0.5071 H 0 0 0 0 0 0 3.5222 -0.4566 -0.1521 H 0 0 0 0 0 0 1.0895 7.3992 -1.9827 H 0 0 0 0 0 0 2.2127 8.3860 -1.1082 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 26 1 0 0 0 20 27 1 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 23 31 1 0 0 0 M END > ZINC01532206 > 10_S_18_7_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 6.74513 > 8.82378e-05 > 1 > 10_S_18_7_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 10_S_18_7_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > ZINC01532206-634 $$$$ ZINC01536012 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.2072 4.5469 4.0018 C 0 0 0 0 0 0 0.8081 5.1600 4.5432 N 0 0 0 0 0 0 1.6665 5.4140 3.4751 C 0 0 0 0 0 0 1.1200 4.9327 2.3026 C 0 0 0 0 0 0 -0.0927 4.3708 2.6435 N 0 0 0 0 0 0 -0.9952 3.7392 1.7230 C 0 0 0 0 0 0 -2.3959 3.2626 2.1473 C 0 0 2 0 0 0 -2.3368 2.7989 3.1344 H 0 0 0 0 0 0 -2.2571 2.1641 1.0783 C 0 0 0 0 0 0 -0.7333 2.3063 1.2292 C 0 0 1 0 0 0 -0.3988 1.6999 2.0744 H 0 0 0 0 0 0 0.1676 2.0736 0.0249 C 0 0 0 0 0 0 0.0788 0.7124 -0.3459 O 0 0 0 0 0 0 -2.9048 0.8071 1.3042 C 0 0 0 0 0 0 -4.3085 0.9807 1.2862 O 0 0 0 0 0 0 -3.5801 4.2154 2.0736 C 0 0 0 0 0 0 -4.7300 3.4980 2.4548 O 0 0 0 0 0 0 1.6706 4.9996 1.0480 N 0 0 0 0 0 0 2.8424 5.5987 1.0172 C 0 0 0 0 0 0 3.4759 6.1116 2.1397 N 0 0 0 0 0 0 2.9491 6.0605 3.4304 C 0 0 0 0 0 0 3.6089 6.5513 4.3437 O 0 0 0 0 0 0 3.4480 5.7167 -0.1656 N 0 0 0 0 0 0 -1.0571 4.2122 4.5810 H 0 0 0 0 0 0 -1.0804 4.4264 0.8766 H 0 0 0 0 0 0 -2.5520 2.5664 0.1061 H 0 0 0 0 0 0 1.2032 2.3168 0.2671 H 0 0 0 0 0 0 -0.1244 2.7052 -0.8152 H 0 0 0 0 0 0 0.6761 0.5539 -1.0620 H 0 0 0 0 0 0 -2.6108 0.1053 0.5219 H 0 0 0 0 0 0 -2.5986 0.3743 2.2577 H 0 0 0 0 0 0 -4.7135 0.1259 1.3461 H 0 0 0 0 0 0 -3.4461 5.0695 2.7384 H 0 0 0 0 0 0 -3.7132 4.6049 1.0635 H 0 0 0 0 0 0 -4.7053 2.6557 1.9947 H 0 0 0 0 0 0 4.3720 6.5666 2.1017 H 0 0 0 0 0 0 4.3454 6.1614 -0.2779 H 0 0 0 0 0 0 2.9602 5.3676 -0.9777 H 0 0 0 0 0 0 1 24 1 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 16 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 36 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 23 38 1 0 0 0 23 37 1 0 0 0 M END > ZINC01536012 > 7_S_16_6_9_8 > 10_R_12_6_9_11 > -19.9377 > 0.000112004 > 1 > 7_S_16_6_9_8 > 10_R_12_6_9_11 > 7_S_16_6_9_8 > 10_R_12_6_9_11 > ZINC01536012-635 $$$$ ZINC01536316 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.9141 -2.3507 0.8179 C 0 0 0 0 0 0 -0.4059 -2.1604 0.7117 N 0 0 0 0 0 0 -0.8743 -0.9613 0.3071 C 0 0 0 0 0 0 0.0489 0.0677 0.0047 C 0 0 0 0 0 0 1.4159 -0.2776 0.1648 C 0 0 0 0 0 0 1.9056 -1.4845 0.5743 N 0 0 0 0 0 0 2.1266 0.8515 -0.1696 N 0 0 0 0 0 0 1.1756 1.7863 -0.5234 C 0 0 0 0 0 0 -0.0659 1.3825 -0.4286 N 0 0 0 0 0 0 3.6075 0.9668 -0.1798 C 0 0 2 0 0 0 3.9556 0.2885 -0.9628 H 0 0 0 0 0 0 4.1767 0.6858 1.2150 C 0 0 2 0 0 0 3.4245 0.9259 1.9691 H 0 0 0 0 0 0 5.3493 1.6646 1.3025 C 0 0 1 0 0 0 6.2839 1.1033 1.3476 H 0 0 0 0 0 0 5.2779 2.4636 -0.0181 C 0 0 1 0 0 0 5.9437 1.9881 -0.7417 H 0 0 0 0 0 0 3.9377 2.2829 -0.4543 O 0 0 0 0 0 0 5.5904 3.9664 0.0712 C 0 0 0 0 0 0 5.7739 4.4843 -1.2324 O 0 0 0 0 0 0 5.1309 2.4825 2.4544 O 0 0 0 0 0 0 6.2912 2.9679 3.1276 N 0 3 0 0 0 0 7.3670 2.7096 2.6363 O 0 0 0 0 0 0 6.0359 3.6241 4.1084 O 0 5 0 0 0 0 4.6052 -0.6542 1.3578 O 0 0 0 0 0 0 -2.1962 -0.8020 0.2096 N 0 0 0 0 0 0 1.2137 -3.3376 1.1451 H 0 0 0 0 0 0 1.4355 2.7840 -0.8554 H 0 0 0 0 0 0 4.7951 4.5017 0.5921 H 0 0 0 0 0 0 6.5158 4.1359 0.6209 H 0 0 0 0 0 0 5.8918 5.4214 -1.1793 H 0 0 0 0 0 0 3.8280 -1.1928 1.2149 H 0 0 0 0 0 0 -2.5465 0.0944 -0.0953 H 0 0 0 0 0 0 -2.8100 -1.5671 0.4354 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 32 1 0 0 0 26 33 1 0 0 0 26 34 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC01536316 > 10_S_18_7_12_11 > 12_S_25_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > -4.42176 > 0.000141785 > 1 > 10_S_18_7_12_11 > 12_S_25_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > 10_S_18_7_12_11 > 12_S_25_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > ZINC01536316-636 $$$$ ZINC01539080 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.1205 3.1610 4.2184 C 0 0 0 0 0 0 0.0747 3.3740 5.0254 N 0 0 0 0 0 0 -1.1601 3.0129 4.6192 C 0 0 0 0 0 0 -1.3185 2.4168 3.3463 C 0 0 0 0 0 0 -0.1196 2.2537 2.6025 C 0 0 0 0 0 0 1.1356 2.6130 2.9991 N 0 0 0 0 0 0 -0.5098 1.6620 1.4158 N 0 0 0 0 0 0 -1.8779 1.5089 1.5178 C 0 0 0 0 0 0 -2.4097 1.9402 2.6326 N 0 0 0 0 0 0 0.3309 1.2935 0.2914 C 0 0 0 0 0 0 0.3037 -0.2103 0.0365 C 0 0 2 0 0 0 0.5786 -0.7833 0.9252 H 0 0 0 0 0 0 0.9600 -0.7973 -1.2109 C 0 0 2 0 0 0 1.0641 -0.0083 -1.9569 H 0 0 0 0 0 0 -0.3805 -1.5067 -1.3973 C 0 0 1 0 0 0 -0.3295 -2.5263 -1.0081 H 0 0 0 0 0 0 -1.0044 -0.6181 -0.4346 O 0 0 0 0 0 0 -1.0855 -1.4312 -2.7462 C 0 0 0 0 0 0 -2.1721 -2.3347 -2.7649 O 0 0 0 0 0 0 2.2372 -1.6144 -1.0835 C 0 0 0 0 0 0 2.6313 -2.0483 -2.3696 O 0 0 0 0 0 0 -2.1842 3.2376 5.4458 N 0 0 0 0 0 0 2.0804 3.4749 4.6057 H 0 0 0 0 0 0 -2.4720 1.0585 0.7326 H 0 0 0 0 0 0 1.3513 1.6242 0.4886 H 0 0 0 0 0 0 -0.0089 1.8469 -0.5845 H 0 0 0 0 0 0 -1.4305 -0.4178 -2.9545 H 0 0 0 0 0 0 -0.3975 -1.7083 -3.5463 H 0 0 0 0 0 0 -2.6520 -2.2140 -3.5693 H 0 0 0 0 0 0 3.0363 -1.0150 -0.6451 H 0 0 0 0 0 0 2.0886 -2.4784 -0.4339 H 0 0 0 0 0 0 3.4100 -2.5805 -2.2899 H 0 0 0 0 0 0 -2.0179 3.6633 6.3425 H 0 0 0 0 0 0 -3.1080 2.9630 5.1451 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC01539080 > 11_S_17_10_13_12 > 13_R_15_11_20_14 > 15_R_17_18_13_16 > -11.2466 > 6.48133e-05 > 1 > 11_S_17_10_13_12 > 13_R_15_11_20_14 > 15_R_17_18_13_16 > 11_S_17_10_13_12 > 13_R_15_11_20_14 > 15_R_17_18_13_16 > ZINC01539080-637 $$$$ ZINC01539266 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.1678 5.1368 5.9039 C 0 0 0 0 0 0 -0.4754 4.3412 5.0900 N 0 0 0 0 0 0 -0.4847 3.0187 5.3880 C 0 0 0 0 0 0 -1.1827 2.4918 6.5043 C 0 0 0 0 0 0 -1.8708 3.4551 7.2657 C 0 0 0 0 0 0 -1.8589 4.7655 6.9806 N 0 0 0 0 0 0 -2.5688 3.0821 8.3417 N 0 0 0 0 0 0 -1.1741 1.1738 6.8100 N 0 0 0 0 0 0 -0.4835 0.3768 5.9991 C 0 0 0 0 0 0 0.2146 0.7481 4.9283 N 0 0 0 0 0 0 0.1994 2.0589 4.6208 C 0 0 0 0 0 0 0.8849 2.4863 3.5475 N 0 0 0 0 0 0 0.9172 1.7378 2.3112 C 0 0 2 0 0 0 1.1597 0.6945 2.5326 H 0 0 0 0 0 0 1.9191 2.3476 1.3308 C 0 0 2 0 0 0 2.0046 3.4236 1.4961 H 0 0 0 0 0 0 1.2646 2.0820 -0.0331 C 0 0 2 0 0 0 1.0489 3.0272 -0.5333 H 0 0 0 0 0 0 -0.0304 1.3222 0.3070 C 0 0 1 0 0 0 0.1532 0.2453 0.3028 H 0 0 0 0 0 0 -0.2908 1.7485 1.6393 O 0 0 0 0 0 0 -1.2141 1.6805 -0.6052 C 0 0 0 0 0 0 -2.2686 0.7501 -0.4382 O 0 0 0 0 0 0 2.1668 1.3160 -0.8016 O 0 0 0 0 0 0 3.1865 1.7145 1.4346 O 0 0 0 0 0 0 -1.1622 6.1918 5.6721 H 0 0 0 0 0 0 -2.8457 3.7605 9.0306 H 0 0 0 0 0 0 -2.4483 2.1188 8.6268 H 0 0 0 0 0 0 -0.4757 -0.6757 6.2424 H 0 0 0 0 0 0 0.7494 3.4882 3.4639 H 0 0 0 0 0 0 -1.5647 2.6942 -0.4084 H 0 0 0 0 0 0 -0.8942 1.6425 -1.6477 H 0 0 0 0 0 0 -2.9875 0.9962 -0.9996 H 0 0 0 0 0 0 2.8867 1.1789 -0.1816 H 0 0 0 0 0 0 3.4270 1.7320 2.3517 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 M END > ZINC01539266 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > -88.3809 > 0.000113577 > 1 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC01539266-638 $$$$ ZINC01542389 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -4.5803 0.0233 0.1164 C 0 0 0 0 0 0 -3.4602 -0.9489 -0.2759 C 0 0 1 0 0 0 -3.7709 -1.9905 -0.1681 H 0 0 0 0 0 0 -2.8956 -0.7130 -1.6858 C 0 0 1 0 0 0 -2.9332 0.3486 -1.9321 H 0 0 0 0 0 0 -1.4407 -1.1698 -1.5636 C 0 0 1 0 0 0 -0.7527 -0.5521 -2.1415 H 0 0 0 0 0 0 -1.1760 -1.0895 -0.0503 C 0 0 2 0 0 0 -0.8363 -2.0493 0.3441 H 0 0 0 0 0 0 -2.3595 -0.7051 0.5855 O 0 0 0 0 0 0 -0.1078 -0.0871 0.3148 N 0 0 0 0 0 0 -0.0459 1.2295 -0.0911 C 0 0 0 0 0 0 0.9294 1.9227 0.4922 C 0 0 0 0 0 0 1.1437 3.3382 0.2376 C 0 0 0 0 0 0 2.0131 4.0447 0.7411 O 0 0 0 0 0 0 0.2514 3.8376 -0.6532 N 0 0 0 0 0 0 0.3616 4.8150 -0.8617 H 0 0 0 0 0 0 -0.7707 3.0816 -1.2594 C 0 0 0 0 0 0 -0.9364 1.8193 -1.0008 N 0 0 0 0 0 0 -1.5545 3.7965 -2.1334 N 0 0 0 0 0 0 1.8903 1.0569 1.6532 S 0 0 0 0 0 0 0.8409 -0.3861 1.3190 C 0 0 0 0 0 0 0.9551 -1.4679 1.8940 O 0 0 0 0 0 0 -1.3855 -2.4945 -2.0492 O 0 0 0 0 0 0 -3.5745 -1.4737 -2.6872 O 0 0 0 0 0 0 -5.1588 -0.4139 1.3258 O 0 0 0 0 0 0 -4.1977 1.0395 0.2247 H 0 0 0 0 0 0 -5.3578 0.0444 -0.6476 H 0 0 0 0 0 0 -1.4439 4.7737 -2.3572 H 0 0 0 0 0 0 -2.3066 3.3669 -2.6514 H 0 0 0 0 0 0 -2.1903 -2.5576 -2.5656 H 0 0 0 0 0 0 -4.4951 -1.2515 -2.6717 H 0 0 0 0 0 0 -4.4549 -0.5411 1.9487 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 31 1 0 0 0 25 32 1 0 0 0 26 33 1 0 0 0 M END > ZINC01542389 > 2_S_10_4_1_3 > 4_S_25_6_2_5 > 6_S_24_8_4_7 > 8_S_10_11_6_9 > 15.5043 > 0.000102153 > 1 > 2_S_10_4_1_3 > 4_S_25_6_2_5 > 6_S_24_8_4_7 > 8_S_10_11_6_9 > 2_S_10_4_1_3 > 4_S_25_6_2_5 > 6_S_24_8_4_7 > 8_S_10_11_6_9 > ZINC01542389-639 $$$$ ZINC01542389 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -3.9393 0.6929 -1.1755 C 0 0 0 0 0 0 -3.3630 -0.6364 -0.6537 C 0 0 1 0 0 0 -4.1507 -1.2666 -0.2368 H 0 0 0 0 0 0 -2.5586 -1.4121 -1.7097 C 0 0 1 0 0 0 -2.1186 -0.7312 -2.4412 H 0 0 0 0 0 0 -1.4419 -2.0486 -0.8963 C 0 0 1 0 0 0 -0.5365 -2.1985 -1.4857 H 0 0 0 0 0 0 -1.2401 -1.0660 0.2706 C 0 0 2 0 0 0 -0.9337 -1.5491 1.2009 H 0 0 0 0 0 0 -2.4467 -0.3620 0.4065 O 0 0 0 0 0 0 -0.1239 -0.0798 -0.0154 N 0 0 0 0 0 0 -0.2377 1.2949 -0.0786 C 0 0 0 0 0 0 0.9312 1.8931 -0.2867 C 0 0 0 0 0 0 1.0622 3.3454 -0.3948 C 0 0 0 0 0 0 2.1392 3.9031 -0.5844 O 0 0 0 0 0 0 -0.1472 4.0628 -0.2816 N 0 0 0 0 0 0 -2.2624 1.5914 0.2878 H 0 0 0 0 0 0 -1.2659 3.4386 -0.0678 C 0 0 0 0 0 0 -1.3848 2.0620 0.0610 N 0 0 0 0 0 0 -2.4450 4.1247 0.0315 N 0 0 0 0 0 0 2.3294 0.8603 -0.3904 S 0 0 0 0 0 0 1.2096 -0.5305 -0.1112 C 0 0 0 0 0 0 1.5605 -1.7049 -0.0274 O 0 0 0 0 0 0 -1.9020 -3.3067 -0.4520 O 0 0 0 0 0 0 -3.3198 -2.4257 -2.3624 O 0 0 0 0 0 0 -4.3600 1.4882 -0.0795 O 0 0 0 0 0 0 -3.2031 1.2492 -1.7573 H 0 0 0 0 0 0 -4.7843 0.5036 -1.8392 H 0 0 0 0 0 0 -2.4648 5.1310 -0.0416 H 0 0 0 0 0 0 -3.3576 3.7037 0.1407 H 0 0 0 0 0 0 -2.5379 -3.5578 -1.1197 H 0 0 0 0 0 0 -3.9029 -2.0295 -2.9947 H 0 0 0 0 0 0 -4.9842 0.9899 0.4342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 14 15 2 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 31 1 0 0 0 25 32 1 0 0 0 26 33 1 0 0 0 M END > ZINC01542389 > 2_S_10_4_1_3 > 4_S_25_6_2_5 > 6_S_24_8_4_7 > 8_S_10_11_6_9 > 6.95738 > 0.000113622 > 1 > 2_S_10_4_1_3 > 4_S_25_6_2_5 > 6_S_24_8_4_7 > 8_S_10_11_6_9 > 2_S_10_4_1_3 > 4_S_25_6_2_5 > 6_S_24_8_4_7 > 8_S_10_11_6_9 > ZINC01542389-640 $$$$ ZINC01542389 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -4.5377 -0.0993 0.3450 C 0 0 0 0 0 0 -3.4075 -1.0126 -0.1618 C 0 0 1 0 0 0 -3.6736 -2.0686 -0.0781 H 0 0 0 0 0 0 -2.9560 -0.7028 -1.5979 C 0 0 1 0 0 0 -3.0161 0.3707 -1.7843 H 0 0 0 0 0 0 -1.4940 -1.1515 -1.6113 C 0 0 1 0 0 0 -0.8610 -0.5172 -2.2313 H 0 0 0 0 0 0 -1.1057 -1.1257 -0.1226 C 0 0 2 0 0 0 -0.7254 -2.0926 0.2135 H 0 0 0 0 0 0 -2.2396 -0.7665 0.6093 O 0 0 0 0 0 0 -0.0277 -0.1208 0.1869 N 0 0 0 0 0 0 -0.0148 1.2173 -0.2960 C 0 0 0 0 0 0 1.0332 1.9348 0.2886 C 0 0 0 0 0 0 1.2069 3.2761 -0.0487 C 0 0 0 0 0 0 2.2146 3.9999 0.5108 O 0 0 0 0 0 0 0.3792 3.8634 -0.9273 N 0 0 0 0 0 0 2.7035 3.4673 1.1199 H 0 0 0 0 0 0 -0.5842 3.1123 -1.4268 C 0 0 0 0 0 0 -0.8366 1.8381 -1.1764 N 0 0 0 0 0 0 -1.4163 3.7179 -2.3083 N 0 0 0 0 0 0 1.9871 1.0358 1.4264 S 0 0 0 0 0 0 0.9389 -0.3979 1.1710 C 0 0 0 0 0 0 1.0655 -1.4589 1.7759 O 0 0 0 0 0 0 -1.4642 -2.4554 -2.1458 O 0 0 0 0 0 0 -3.7008 -1.4225 -2.5823 O 0 0 0 0 0 0 -5.2024 -0.7063 1.4347 O 0 0 0 0 0 0 -4.1462 0.8785 0.6297 H 0 0 0 0 0 0 -5.2749 0.0651 -0.4416 H 0 0 0 0 0 0 -1.1139 4.6122 -2.6615 H 0 0 0 0 0 0 -1.9622 3.1285 -2.9130 H 0 0 0 0 0 0 -2.3082 -2.5121 -2.5961 H 0 0 0 0 0 0 -4.6230 -1.2443 -2.4604 H 0 0 0 0 0 0 -5.7217 -0.0573 1.8855 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 14 15 1 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 18 20 1 0 0 0 18 19 2 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 31 1 0 0 0 25 32 1 0 0 0 26 33 1 0 0 0 M END > ZINC01542389 > 2_S_10_4_1_3 > 4_S_25_6_2_5 > 6_S_24_8_4_7 > 8_S_10_11_6_9 > -98.5884 > 6.58944e-05 > 1 > 2_S_10_4_1_3 > 4_S_25_6_2_5 > 6_S_24_8_4_7 > 8_S_10_11_6_9 > 2_S_10_4_1_3 > 4_S_25_6_2_5 > 6_S_24_8_4_7 > 8_S_10_11_6_9 > ZINC01542389-641 $$$$ ZINC01543212 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.7175 5.3466 5.0642 C 0 0 0 0 0 0 2.9561 4.9125 3.7367 O 0 0 0 0 0 0 2.1427 5.5818 2.7865 C 0 0 0 0 0 0 2.4264 5.0113 1.3922 C 0 0 0 0 0 0 1.7941 3.7450 1.2697 O 0 0 0 0 0 0 2.0245 3.1331 0.0385 C 0 0 0 0 0 0 1.5137 1.7683 0.0852 N 0 0 0 0 0 0 0.2143 1.3790 0.4147 C 0 0 0 0 0 0 0.0978 0.0166 0.3188 C 0 0 0 0 0 0 1.3745 -0.4840 -0.0949 C 0 0 0 0 0 0 2.2439 0.6270 -0.2420 C 0 0 0 0 0 0 3.5453 0.5834 -0.6436 N 0 0 0 0 0 0 3.9448 -0.6641 -0.8737 C 0 0 0 0 0 0 3.2409 -1.7898 -0.7701 N 0 0 0 0 0 0 1.9601 -1.7319 -0.3854 C 0 0 0 0 0 0 1.3219 -2.9028 -0.3127 N 0 0 0 0 0 0 -0.9988 -0.8555 0.5498 C 0 0 0 0 0 0 -1.8615 -1.6049 0.7265 N 0 0 0 0 0 0 -0.7265 2.3357 0.7744 N 0 0 0 0 0 0 2.9243 6.4118 5.1758 H 0 0 0 0 0 0 1.6856 5.1564 5.3623 H 0 0 0 0 0 0 3.3694 4.8044 5.7492 H 0 0 0 0 0 0 2.3815 6.6463 2.8008 H 0 0 0 0 0 0 1.0839 5.4793 3.0300 H 0 0 0 0 0 0 3.5028 4.9363 1.2286 H 0 0 0 0 0 0 2.0250 5.6848 0.6336 H 0 0 0 0 0 0 3.0944 3.0998 -0.1783 H 0 0 0 0 0 0 1.5111 3.6648 -0.7634 H 0 0 0 0 0 0 4.9708 -0.7792 -1.1914 H 0 0 0 0 0 0 0.3587 -2.9837 -0.0166 H 0 0 0 0 0 0 1.8167 -3.7562 -0.5220 H 0 0 0 0 0 0 -1.6435 2.1097 1.1345 H 0 0 0 0 0 0 -0.3850 3.2494 1.0499 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 3 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC01543212 > -74.0965 > 7.45664e-05 > 1 > ZINC01543212-642 $$$$ ZINC01544250 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 -7.3487 -2.7996 2.6072 C 0 0 0 0 0 0 -6.4208 -2.3164 1.5808 N 0 0 1 0 0 0 -5.2483 -1.6159 2.1632 C 0 0 0 0 0 0 -4.4090 -0.9733 1.0735 C 0 0 0 0 0 0 -3.3844 -0.0107 1.3369 C 0 0 0 0 0 0 -2.7430 0.4246 0.2062 C 0 0 0 0 0 0 -3.3670 -0.3330 -1.2329 S 0 0 0 0 0 0 -4.5034 -1.2388 -0.2741 C 0 0 0 0 0 0 -5.6442 -2.3796 -0.9957 S 0 0 0 0 0 0 -6.7226 -1.5950 -1.6122 O 0 0 0 0 0 0 -4.8706 -3.3851 -1.7370 O 0 0 0 0 0 0 -6.2417 -3.1170 0.4246 N 0 0 1 0 0 0 -1.4169 1.6028 0.1354 S 0 0 0 0 0 0 -1.1029 2.0125 1.5103 O 0 0 0 0 0 0 -1.7614 2.5751 -0.9083 O 0 0 0 0 0 0 -0.0975 0.7107 -0.4472 N 0 0 0 0 0 0 -7.5968 -1.9989 3.3054 H 0 0 0 0 0 0 -8.2750 -3.1417 2.1432 H 0 0 0 0 0 0 -6.9077 -3.6270 3.1643 H 0 0 0 0 0 0 -4.6519 -2.3278 2.7356 H 0 0 0 0 0 0 -5.5982 -0.8578 2.8661 H 0 0 0 0 0 0 -3.1425 0.3353 2.3317 H 0 0 0 0 0 0 -5.6500 -3.9192 0.6312 H 0 0 0 0 0 0 -0.2322 0.5553 -1.4434 H 0 0 0 0 0 0 0.7461 1.2545 -0.2821 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 M END > ZINC01544250 > 2_S_12_3_1 > -11.4621 > 9.733e-05 > 1 > 2_S_12_3_1 > 12_S_9_2_23 > 2_S_12_3_1 > 12_S_9_2_23 > ZINC01544250-643 $$$$ ZINC01545060 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.2738 2.5916 -2.1471 C 0 0 0 0 0 0 -1.1473 2.8138 -3.0968 N 0 0 0 0 0 0 -2.1430 1.8789 -2.8500 C 0 0 0 0 0 0 -3.3666 1.5491 -3.4767 C 0 0 0 0 0 0 -4.1145 0.5527 -2.9607 N 0 0 0 0 0 0 -3.6933 -0.1084 -1.8738 C 0 0 0 0 0 0 -2.5655 0.0950 -1.1822 N 0 0 0 0 0 0 -1.8180 1.1037 -1.7084 C 0 0 0 0 0 0 -0.6112 1.5910 -1.2590 N 0 0 0 0 0 0 0.1544 1.0804 -0.0891 C 0 0 2 0 0 0 0.3684 0.0301 -0.3016 H 0 0 0 0 0 0 -0.6048 1.3098 1.2104 C 0 0 0 0 0 0 0.5289 1.4465 2.2198 C 0 0 2 0 0 0 0.3635 2.3239 2.8469 H 0 0 0 0 0 0 1.8031 1.5991 1.3536 C 0 0 1 0 0 0 2.3676 0.6638 1.3492 H 0 0 0 0 0 0 1.3042 1.8390 0.0422 O 0 0 0 0 0 0 2.7025 2.7729 1.7751 C 0 0 0 0 0 0 3.9651 2.6727 1.1436 O 0 0 0 0 0 0 0.6012 0.2917 3.0367 O 0 0 0 0 0 0 -4.7238 -1.3612 -1.2925 Cl 0 0 0 0 0 0 -3.8154 2.1860 -4.5642 N 0 0 0 0 0 0 0.6484 3.1534 -2.0632 H 0 0 0 0 0 0 -1.1620 2.2447 1.1365 H 0 0 0 0 0 0 -1.3020 0.4929 1.4012 H 0 0 0 0 0 0 2.2326 3.7286 1.5400 H 0 0 0 0 0 0 2.8636 2.7442 2.8538 H 0 0 0 0 0 0 4.4976 3.4120 1.3947 H 0 0 0 0 0 0 -0.1816 0.2307 3.5653 H 0 0 0 0 0 0 -4.6897 1.9130 -4.9835 H 0 0 0 0 0 0 -3.2472 2.9262 -4.9511 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC01545060 > 10_S_17_9_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > 21.3679 > 0.000123902 > 1 > 10_S_17_9_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > 10_S_17_9_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > ZINC01545060-644 $$$$ ZINC01547705 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.3137 2.4931 0.1037 C 0 0 0 0 0 0 -2.6010 1.4025 0.0297 N 0 0 0 0 0 0 -1.2822 1.8565 0.0030 C 0 0 0 0 0 0 -0.0379 1.1403 -0.0784 C 0 0 0 0 0 0 0.1638 -0.0716 -0.1389 O 0 0 0 0 0 0 1.0691 1.9903 -0.0858 N 0 0 0 0 0 0 1.9441 1.5007 -0.1480 H 0 0 0 0 0 0 0.9884 3.3742 -0.0183 C 0 0 0 0 0 0 -0.1440 4.0362 0.0645 N 0 0 0 0 0 0 -1.2542 3.2348 0.0697 C 0 0 0 0 0 0 -2.5676 3.6452 0.1385 N 0 0 0 0 0 0 -3.0161 5.0250 0.2253 C 0 0 0 0 0 0 -3.0961 5.6838 -1.1656 C 0 0 0 0 0 0 -3.4946 7.1761 -1.1640 C 0 0 0 0 0 0 -4.8977 7.3965 -0.5418 C 0 0 0 0 0 0 -5.3164 8.7335 -0.6841 O 0 0 0 0 0 0 -5.4297 9.3584 -2.2365 P 0 0 0 0 0 0 -6.2892 8.4500 -3.0241 O 0 0 0 0 0 0 -3.8366 9.0669 -2.6736 O 0 0 0 0 0 0 -3.3698 7.7400 -2.6013 C 0 0 0 0 0 0 -2.5987 7.8135 -0.4079 F 0 0 0 0 0 0 2.1146 4.0880 -0.0387 N 0 0 0 0 0 0 -4.3948 2.4868 0.1346 H 0 0 0 0 0 0 -3.9862 5.0362 0.7214 H 0 0 0 0 0 0 -2.3297 5.5751 0.8713 H 0 0 0 0 0 0 -2.1229 5.5882 -1.6492 H 0 0 0 0 0 0 -3.7972 5.1290 -1.7901 H 0 0 0 0 0 0 -5.6346 6.7626 -1.0366 H 0 0 0 0 0 0 -4.9090 7.1515 0.5179 H 0 0 0 0 0 0 -2.3382 7.7083 -2.9477 H 0 0 0 0 0 0 -3.9649 7.1433 -3.2940 H 0 0 0 0 0 0 3.0309 3.6798 -0.1176 H 0 0 0 0 0 0 2.0115 5.0935 0.0004 H 0 0 0 0 0 0 -5.6815 10.8096 -2.1790 O 0 5 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 17 34 1 0 0 0 19 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC01547705 > -93.112 > 0.000134572 > 1 > ZINC01547705-645 $$$$ ZINC01547708 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.2583 3.0719 5.2952 C 0 0 0 0 0 0 2.3307 3.3904 3.9849 C 0 0 0 0 0 0 3.5266 3.3604 3.2831 N 0 0 0 0 0 0 4.7203 3.0046 3.9427 C 0 0 0 0 0 0 5.8008 2.9954 3.3591 O 0 0 0 0 0 0 4.6323 2.6976 5.2738 N 0 0 0 0 0 0 3.4988 2.7065 5.9382 C 0 0 0 0 0 0 3.5402 2.3642 7.2310 N 0 0 0 0 0 0 3.5291 3.6136 1.8476 C 0 0 0 0 0 0 3.4466 2.4287 1.1051 O 0 0 0 0 0 0 2.2717 1.6292 1.2424 C 0 0 0 0 0 0 1.0266 2.3330 0.6556 C 0 0 0 0 0 0 -0.0877 1.4951 0.8314 O 0 0 0 0 0 0 -0.0684 -0.0091 0.0745 P 0 0 0 0 0 0 -1.1681 -0.8302 0.6127 O 0 0 0 0 0 0 1.3996 -0.5429 0.7048 O 0 0 0 0 0 0 2.5354 0.2803 0.5500 C 0 0 0 0 0 0 1.3025 3.0927 5.7976 H 0 0 0 0 0 0 1.4143 3.6511 3.4756 H 0 0 0 0 0 0 4.4369 2.0886 7.6011 H 0 0 0 0 0 0 2.6965 2.2521 7.7683 H 0 0 0 0 0 0 4.4623 4.1109 1.5748 H 0 0 0 0 0 0 2.7330 4.3126 1.5949 H 0 0 0 0 0 0 2.0946 1.4019 2.2926 H 0 0 0 0 0 0 1.1599 2.5275 -0.4097 H 0 0 0 0 0 0 0.8048 3.2781 1.1426 H 0 0 0 0 0 0 3.4014 -0.2163 0.9843 H 0 0 0 0 0 0 2.7290 0.4218 -0.5140 H 0 0 0 0 0 0 0.0956 0.2167 -1.3749 O 0 5 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 20 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 14 29 1 0 0 0 16 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M CHG 1 29 -1 M END > ZINC01547708 > -110.391 > 0.000168623 > 1 > ZINC01547708-646 $$$$ ZINC01548002 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.5269 0.1181 -0.5936 C 0 0 0 0 0 0 -1.5971 -0.5626 0.1444 C 0 0 0 0 0 0 -0.4006 0.2010 0.2078 C 0 0 0 0 0 0 0.9303 0.0476 0.8223 C 0 0 0 0 0 0 1.2546 -0.9344 1.4839 O 0 0 0 0 0 0 1.7763 1.0685 0.6098 N 0 0 0 0 0 0 2.6881 0.9778 1.0203 H 0 0 0 0 0 0 1.4210 2.1983 -0.1374 C 0 0 0 0 0 0 0.2584 2.3770 -0.6932 N 0 0 0 0 0 0 -0.6479 1.3433 -0.5068 C 0 0 0 0 0 0 -1.9428 1.3081 -1.0063 N 0 0 0 0 0 0 -2.5954 2.3286 -1.8102 C 0 0 0 0 0 0 -3.6585 2.8807 -1.0893 O 0 0 0 0 0 0 -3.3366 3.6372 0.0823 C 0 0 0 0 0 0 -2.4329 4.8680 -0.1786 C 0 0 0 0 0 0 -3.0720 5.7851 -1.0416 O 0 0 0 0 0 0 -4.6758 3.9601 0.7672 C 0 0 0 0 0 0 -5.4814 4.7149 -0.1178 O 0 0 0 0 0 0 2.4302 3.1266 -0.2316 N 0 0 0 0 0 0 -1.8129 -1.8593 0.7651 C 0 0 0 0 0 0 -1.9912 -2.8908 1.2568 N 0 0 0 0 0 0 -3.5455 -0.1255 -0.8597 H 0 0 0 0 0 0 -1.8742 3.0785 -2.1364 H 0 0 0 0 0 0 -2.9932 1.8482 -2.7043 H 0 0 0 0 0 0 -2.7947 2.9893 0.7728 H 0 0 0 0 0 0 -2.2359 5.3740 0.7671 H 0 0 0 0 0 0 -1.4586 4.5934 -0.5804 H 0 0 0 0 0 0 -3.9971 5.7793 -0.8016 H 0 0 0 0 0 0 -5.1972 3.0395 1.0332 H 0 0 0 0 0 0 -4.5168 4.5205 1.6894 H 0 0 0 0 0 0 -5.5549 4.1968 -0.9118 H 0 0 0 0 0 0 3.3540 3.0464 0.1616 H 0 0 0 0 0 0 2.2981 3.9801 -0.7551 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 3 0 0 0 M END > ZINC01548002 > -29.3605 > 0.00016077 > 1 > ZINC01548002-647 $$$$ ZINC01548003 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.5232 5.6977 -0.0370 C 0 0 0 0 0 0 2.1867 5.1085 1.0365 S 0 0 0 0 0 0 2.0000 3.4003 0.6282 C 0 0 0 0 0 0 2.9212 2.3947 0.7722 C 0 0 0 0 0 0 2.2994 1.1814 0.3348 C 0 0 0 0 0 0 2.6347 -0.1822 0.2177 C 0 0 0 0 0 0 1.7278 -1.0489 -0.2483 N 0 0 0 0 0 0 0.5195 -0.6094 -0.5959 C 0 0 0 0 0 0 0.0464 0.6327 -0.5399 N 0 0 0 0 0 0 0.9824 1.5056 -0.0768 C 0 0 0 0 0 0 0.8229 2.8761 0.0949 N 0 0 0 0 0 0 -0.3762 3.6330 -0.2215 C 0 0 0 0 0 0 -0.0595 4.5235 -1.2467 O 0 0 0 0 0 0 -0.6620 5.8118 -1.1725 C 0 0 0 0 0 0 0.1214 6.7755 -2.0876 C 0 0 0 0 0 0 -0.0726 6.4435 -3.4445 O 0 0 0 0 0 0 -2.1925 5.7537 -1.4082 C 0 0 0 0 0 0 -2.5088 5.3643 -2.7350 O 0 0 0 0 0 0 3.8192 -0.7010 0.5508 N 0 0 0 0 0 0 4.2528 2.4114 1.2594 C 0 0 0 0 0 0 5.3428 2.3808 1.6417 N 0 0 0 0 0 0 3.2856 5.4952 -1.0819 H 0 0 0 0 0 0 3.6589 6.7723 0.0845 H 0 0 0 0 0 0 4.4636 5.2037 0.2071 H 0 0 0 0 0 0 -0.1666 -1.3593 -0.9617 H 0 0 0 0 0 0 -1.1654 2.9579 -0.5576 H 0 0 0 0 0 0 -0.6978 4.1302 0.6948 H 0 0 0 0 0 0 -0.5042 6.1867 -0.1595 H 0 0 0 0 0 0 -0.2236 7.7978 -1.9306 H 0 0 0 0 0 0 1.1860 6.7564 -1.8540 H 0 0 0 0 0 0 -0.8821 5.9299 -3.4700 H 0 0 0 0 0 0 -2.6700 5.0697 -0.7063 H 0 0 0 0 0 0 -2.6264 6.7381 -1.2267 H 0 0 0 0 0 0 -3.4464 5.2555 -2.8124 H 0 0 0 0 0 0 3.9883 -1.6861 0.4149 H 0 0 0 0 0 0 4.5894 -0.1406 0.8893 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 3 0 0 0 M END > ZINC01548003 > -74.8262 > 7.31329e-05 > 1 > ZINC01548003-648 $$$$ ZINC01548095 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.5073 2.1568 0.2131 C 0 0 0 0 0 0 -1.0660 2.4407 0.2060 N 0 0 0 0 0 0 -0.0724 1.4990 0.0018 C 0 0 0 0 0 0 -0.0979 0.0585 -0.2608 C 0 0 0 0 0 0 -1.0988 -0.6491 -0.3491 O 0 0 0 0 0 0 1.1421 -0.4731 -0.4131 N 0 0 0 0 0 0 1.1639 -1.4620 -0.5939 H 0 0 0 0 0 0 2.3371 0.2691 -0.3375 C 0 0 0 0 0 0 2.3355 1.5466 -0.1132 N 0 0 0 0 0 0 1.0826 2.1397 0.0550 C 0 0 0 0 0 0 0.8570 3.4646 0.2914 N 0 0 0 0 0 0 -0.4993 3.6785 0.3561 C 0 0 0 0 0 0 -1.3252 5.1207 0.5691 S 0 0 0 0 0 0 1.9463 4.5097 0.3394 C 0 0 2 0 0 0 2.8731 3.9726 0.1351 H 0 0 0 0 0 0 2.0162 5.2617 1.6791 C 0 0 2 0 0 0 1.2169 4.9718 2.3621 H 0 0 0 0 0 0 1.9155 6.7326 1.2583 C 0 0 2 0 0 0 0.8985 7.0910 1.4258 H 0 0 0 0 0 0 2.2268 6.6996 -0.2487 C 0 0 1 0 0 0 3.3072 6.7264 -0.4069 H 0 0 0 0 0 0 1.7298 5.4394 -0.6741 O 0 0 0 0 0 0 1.5084 7.7849 -1.0610 C 0 0 0 0 0 0 2.0131 7.7670 -2.3783 O 0 0 0 0 0 0 2.8459 7.5320 1.9934 O 0 0 0 0 0 0 3.2661 5.1000 2.3081 O 0 0 0 0 0 0 3.4770 -0.4779 -0.5215 N 0 0 0 0 0 0 -3.0140 2.6892 1.0193 H 0 0 0 0 0 0 -2.9571 2.4654 -0.7313 H 0 0 0 0 0 0 -2.7266 1.1006 0.3593 H 0 0 0 0 0 0 0.4290 7.6236 -1.0659 H 0 0 0 0 0 0 1.6914 8.7710 -0.6334 H 0 0 0 0 0 0 1.9217 6.8793 -2.6986 H 0 0 0 0 0 0 2.7562 8.4334 1.7167 H 0 0 0 0 0 0 3.5219 6.0094 2.4734 H 0 0 0 0 0 0 3.5212 -1.4708 -0.6903 H 0 0 0 0 0 0 4.3924 -0.0512 -0.4781 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 26 35 1 0 0 0 27 36 1 0 0 0 27 37 1 0 0 0 M END > ZINC01548095 > 14_S_22_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 32.864 > 7.07116e-05 > 1 > 14_S_22_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 14_S_22_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > ZINC01548095-649 $$$$ ZINC01548095 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.4891 2.0970 0.1092 C 0 0 0 0 0 0 -1.0559 2.4232 0.1139 N 0 0 0 0 0 0 -0.0508 1.4809 -0.0092 C 0 0 0 0 0 0 -0.0902 0.0194 -0.1551 C 0 0 0 0 0 0 -1.1391 -0.6182 -0.1978 O 0 0 0 0 0 0 1.1650 -0.6189 -0.2393 N 0 0 0 0 0 0 3.1797 1.9717 0.0733 H 0 0 0 0 0 0 2.2641 0.0682 -0.1773 C 0 0 0 0 0 0 2.3242 1.4501 -0.0337 N 0 0 0 0 0 0 1.1095 2.1103 0.0430 C 0 0 0 0 0 0 0.8561 3.4462 0.2040 N 0 0 0 0 0 0 -0.5007 3.6624 0.2563 C 0 0 0 0 0 0 -1.3158 5.1100 0.4758 S 0 0 0 0 0 0 1.9345 4.4996 0.2373 C 0 0 2 0 0 0 2.8570 3.9812 -0.0187 H 0 0 0 0 0 0 2.0463 5.2151 1.5864 C 0 0 2 0 0 0 1.2536 4.9278 2.2788 H 0 0 0 0 0 0 1.9635 6.6959 1.1997 C 0 0 2 0 0 0 0.9619 7.0727 1.4150 H 0 0 0 0 0 0 2.2163 6.6966 -0.3203 C 0 0 1 0 0 0 3.2909 6.7182 -0.5139 H 0 0 0 0 0 0 1.6953 5.4451 -0.7488 O 0 0 0 0 0 0 1.4828 7.8171 -1.0772 C 0 0 0 0 0 0 2.1053 8.0430 -2.3267 O 0 0 0 0 0 0 2.9430 7.4462 1.9217 O 0 0 0 0 0 0 3.3086 4.9944 2.1705 O 0 0 0 0 0 0 3.4717 -0.5749 -0.2544 N 0 0 0 0 0 0 -2.7626 1.6025 1.0419 H 0 0 0 0 0 0 -3.1428 2.9598 -0.0163 H 0 0 0 0 0 0 -2.7204 1.4129 -0.7082 H 0 0 0 0 0 0 0.4290 7.5670 -1.2116 H 0 0 0 0 0 0 1.5233 8.7487 -0.5119 H 0 0 0 0 0 0 1.5095 8.5210 -2.8845 H 0 0 0 0 0 0 2.8988 8.3508 1.6433 H 0 0 0 0 0 0 3.5901 5.8906 2.3694 H 0 0 0 0 0 0 3.4944 -1.5800 -0.3593 H 0 0 0 0 0 0 4.3899 -0.1632 -0.2231 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 10 2 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 26 35 1 0 0 0 27 36 1 0 0 0 27 37 1 0 0 0 M END > ZINC01548095 > 14_S_22_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 27.6582 > 8.333e-05 > 1 > 14_S_22_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 14_S_22_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > ZINC01548095-650 $$$$ ZINC01548095 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.4586 2.0683 0.1614 C 0 0 0 0 0 0 -1.0261 2.3919 0.1374 N 0 0 0 0 0 0 -0.0058 1.4380 0.0148 C 0 0 0 0 0 0 -0.0115 0.0443 -0.1074 C 0 0 0 0 0 0 -1.1791 -0.6521 -0.1191 O 0 0 0 0 0 0 1.1514 -0.6208 -0.2083 N 0 0 0 0 0 0 -1.9057 -0.0557 -0.0495 H 0 0 0 0 0 0 2.2603 0.1042 -0.1925 C 0 0 0 0 0 0 2.3713 1.4185 -0.0755 N 0 0 0 0 0 0 1.2101 2.0908 0.0285 C 0 0 0 0 0 0 0.8791 3.4474 0.1654 N 0 0 0 0 0 0 -0.4764 3.6418 0.2383 C 0 0 0 0 0 0 -1.3167 5.0785 0.4411 S 0 0 0 0 0 0 1.9490 4.5053 0.2184 C 0 0 2 0 0 0 2.8711 3.9842 -0.0480 H 0 0 0 0 0 0 2.0449 5.1813 1.5935 C 0 0 2 0 0 0 1.2474 4.8691 2.2689 H 0 0 0 0 0 0 1.9519 6.6739 1.2522 C 0 0 2 0 0 0 0.9453 7.0343 1.4715 H 0 0 0 0 0 0 2.2117 6.7251 -0.2645 C 0 0 1 0 0 0 3.2870 6.7478 -0.4553 H 0 0 0 0 0 0 1.6840 5.4908 -0.7285 O 0 0 0 0 0 0 1.4822 7.8732 -0.9838 C 0 0 0 0 0 0 2.1071 8.1477 -2.2221 O 0 0 0 0 0 0 2.9167 7.4184 2.0000 O 0 0 0 0 0 0 3.2967 4.9670 2.1988 O 0 0 0 0 0 0 3.4245 -0.5811 -0.3039 N 0 0 0 0 0 0 -2.6936 1.4442 1.0244 H 0 0 0 0 0 0 -3.1027 2.9459 0.2223 H 0 0 0 0 0 0 -2.7443 1.5379 -0.7477 H 0 0 0 0 0 0 0.4289 7.6288 -1.1306 H 0 0 0 0 0 0 1.5208 8.7831 -0.3841 H 0 0 0 0 0 0 1.5122 8.6437 -2.7645 H 0 0 0 0 0 0 2.9057 8.3173 1.7020 H 0 0 0 0 0 0 3.5799 5.8623 2.3948 H 0 0 0 0 0 0 3.3807 -1.5776 -0.1688 H 0 0 0 0 0 0 4.2698 -0.0924 -0.0599 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 2 0 0 0 8 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 26 35 1 0 0 0 27 36 1 0 0 0 27 37 1 0 0 0 M END > ZINC01548095 > 14_S_22_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > -79.1108 > 5.05137e-05 > 1 > 14_S_22_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 14_S_22_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > ZINC01548095-651 $$$$ ZINC01548096 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.0730 1.7966 1.3510 C 0 0 0 0 0 0 -0.9007 2.3307 0.6620 N 0 0 0 0 0 0 0.0066 1.5745 -0.0652 C 0 0 0 0 0 0 0.0817 0.1374 -0.3174 C 0 0 0 0 0 0 -0.7267 -0.7063 0.0629 O 0 0 0 0 0 0 1.1729 -0.2171 -1.0432 N 0 0 0 0 0 0 1.2541 -1.2013 -1.2343 H 0 0 0 0 0 0 2.1461 0.6895 -1.5083 C 0 0 0 0 0 0 2.0659 1.9637 -1.2734 N 0 0 0 0 0 0 0.9526 2.3791 -0.5358 C 0 0 0 0 0 0 0.6825 3.6565 -0.1438 N 0 0 0 0 0 0 -0.4765 3.6123 0.6481 C 0 0 0 0 0 0 -0.9962 4.5708 1.2137 O 0 0 0 0 0 0 1.5199 4.8868 -0.3101 C 0 0 2 0 0 0 0.9169 5.7126 0.0759 H 0 0 0 0 0 0 1.9383 5.1070 -1.7718 C 0 0 2 0 0 0 1.4910 4.3764 -2.4469 H 0 0 0 0 0 0 3.4620 4.9935 -1.7160 C 0 0 2 0 0 0 3.7625 3.9805 -1.9873 H 0 0 0 0 0 0 3.7829 5.2595 -0.2366 C 0 0 1 0 0 0 3.8314 6.3349 -0.0516 H 0 0 0 0 0 0 2.6706 4.7205 0.4602 O 0 0 0 0 0 0 5.0370 4.5354 0.2683 C 0 0 0 0 0 0 5.3356 4.9993 1.5659 O 0 0 0 0 0 0 4.0670 5.9449 -2.5949 O 0 0 0 0 0 0 1.6336 6.4057 -2.2246 O 0 0 0 0 0 0 3.1641 0.1001 -2.2215 N 0 0 0 0 0 0 -1.7713 1.0910 2.1255 H 0 0 0 0 0 0 -2.6543 2.5890 1.8259 H 0 0 0 0 0 0 -2.7258 1.2772 0.6489 H 0 0 0 0 0 0 4.8868 3.4547 0.2784 H 0 0 0 0 0 0 5.8903 4.7438 -0.3776 H 0 0 0 0 0 0 4.5360 4.9440 2.0738 H 0 0 0 0 0 0 5.0039 5.9347 -2.4593 H 0 0 0 0 0 0 2.4611 6.6815 -2.6197 H 0 0 0 0 0 0 3.2532 -0.8845 -2.4222 H 0 0 0 0 0 0 3.9175 0.6413 -2.6209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 26 35 1 0 0 0 27 36 1 0 0 0 27 37 1 0 0 0 M END > ZINC01548096 > 14_S_22_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 24.8615 > 6.92888e-05 > 1 > 14_S_22_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 14_S_22_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > ZINC01548096-652 $$$$ ZINC01548096 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.0938 1.7758 -0.7217 C 0 0 0 0 0 0 -0.7537 2.2856 -0.4370 N 0 0 0 0 0 0 0.3477 1.5056 -0.1148 C 0 0 0 0 0 0 0.4910 0.0503 0.0189 C 0 0 0 0 0 0 -0.4419 -0.7265 -0.1668 O 0 0 0 0 0 0 1.7801 -0.4110 0.3619 N 0 0 0 0 0 0 3.4056 2.4687 0.4548 H 0 0 0 0 0 0 2.7549 0.4259 0.5526 C 0 0 0 0 0 0 2.6346 1.8045 0.4543 N 0 0 0 0 0 0 1.3942 2.2920 0.0996 C 0 0 0 0 0 0 1.0039 3.5879 -0.0965 N 0 0 0 0 0 0 -0.3721 3.5735 -0.3890 C 0 0 0 0 0 0 -1.0735 4.5608 -0.5740 O 0 0 0 0 0 0 1.7834 4.8421 0.2104 C 0 0 2 0 0 0 1.3959 5.1614 1.1801 H 0 0 0 0 0 0 1.6508 5.9179 -0.8912 C 0 0 2 0 0 0 1.0561 5.5579 -1.7316 H 0 0 0 0 0 0 3.0993 6.1807 -1.3146 C 0 0 2 0 0 0 3.1781 6.3497 -2.3900 H 0 0 0 0 0 0 3.8601 4.9257 -0.8715 C 0 0 1 0 0 0 4.8911 5.1659 -0.6064 H 0 0 0 0 0 0 3.1440 4.5065 0.2878 O 0 0 0 0 0 0 3.8654 3.8056 -1.9312 C 0 0 0 0 0 0 4.6931 2.7482 -1.4805 O 0 0 0 0 0 0 3.6229 7.3309 -0.6437 O 0 0 0 0 0 0 1.1560 7.1393 -0.4004 O 0 0 0 0 0 0 4.0047 -0.0371 0.8683 N 0 0 0 0 0 0 -2.4854 1.2343 0.1402 H 0 0 0 0 0 0 -2.7916 2.5808 -0.9585 H 0 0 0 0 0 0 -2.0699 1.0907 -1.5698 H 0 0 0 0 0 0 2.8626 3.4404 -2.1543 H 0 0 0 0 0 0 4.2793 4.1846 -2.8669 H 0 0 0 0 0 0 4.7935 2.1174 -2.1815 H 0 0 0 0 0 0 4.5539 7.3863 -0.8060 H 0 0 0 0 0 0 1.9599 7.6283 -0.2185 H 0 0 0 0 0 0 4.1677 -1.0276 0.9790 H 0 0 0 0 0 0 4.8252 0.5247 1.0301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 10 2 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 26 35 1 0 0 0 27 36 1 0 0 0 27 37 1 0 0 0 M END > ZINC01548096 > 14_S_22_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 12.0508 > 8.98695e-05 > 1 > 14_S_22_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 14_S_22_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > ZINC01548096-653 $$$$ ZINC01548096 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.2019 1.7204 1.0951 C 0 0 0 0 0 0 -0.9998 2.2623 0.4628 N 0 0 0 0 0 0 -0.0419 1.5234 -0.2572 C 0 0 0 0 0 0 0.0570 0.1638 -0.5642 C 0 0 0 0 0 0 -0.9020 -0.7134 -0.1662 O 0 0 0 0 0 0 1.1134 -0.2883 -1.2605 N 0 0 0 0 0 0 -1.5713 -0.2583 0.3180 H 0 0 0 0 0 0 2.0261 0.6016 -1.6172 C 0 0 0 0 0 0 2.0293 1.9054 -1.3825 N 0 0 0 0 0 0 0.9706 2.3699 -0.6877 C 0 0 0 0 0 0 0.5932 3.6403 -0.2283 N 0 0 0 0 0 0 -0.5909 3.5462 0.5101 C 0 0 0 0 0 0 -1.1451 4.4718 1.0974 O 0 0 0 0 0 0 1.4021 4.8961 -0.3128 C 0 0 2 0 0 0 0.7155 5.7078 -0.0606 H 0 0 0 0 0 0 2.0344 5.0788 -1.7037 C 0 0 2 0 0 0 1.7004 4.3364 -2.4288 H 0 0 0 0 0 0 3.5279 4.9841 -1.4133 C 0 0 2 0 0 0 3.8768 3.9612 -1.5647 H 0 0 0 0 0 0 3.6160 5.3563 0.0713 C 0 0 1 0 0 0 3.5635 6.4405 0.1928 H 0 0 0 0 0 0 2.4332 4.8034 0.6276 O 0 0 0 0 0 0 4.8524 4.7932 0.7876 C 0 0 0 0 0 0 6.0332 5.3312 0.2172 O 0 0 0 0 0 0 4.2701 5.8944 -2.2194 O 0 0 0 0 0 0 1.7985 6.3630 -2.2291 O 0 0 0 0 0 0 3.0880 0.1229 -2.3106 N 0 0 0 0 0 0 -1.9429 0.9862 1.8588 H 0 0 0 0 0 0 -2.7792 2.5059 1.5881 H 0 0 0 0 0 0 -2.8572 1.2590 0.3556 H 0 0 0 0 0 0 4.8141 5.0491 1.8472 H 0 0 0 0 0 0 4.8740 3.7045 0.7189 H 0 0 0 0 0 0 6.7732 5.0554 0.7405 H 0 0 0 0 0 0 5.1332 5.9508 -1.8186 H 0 0 0 0 0 0 2.6753 6.6240 -2.5164 H 0 0 0 0 0 0 2.9982 -0.8089 -2.6825 H 0 0 0 0 0 0 3.6515 0.7887 -2.8117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 2 0 0 0 8 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 26 35 1 0 0 0 27 36 1 0 0 0 27 37 1 0 0 0 M END > ZINC01548096 > 14_S_22_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > -91.3977 > 0.000127684 > 1 > 14_S_22_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 14_S_22_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > ZINC01548096-654 $$$$ ZINC01549004 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.8001 0.8870 -3.3501 C 0 0 0 0 0 0 1.5996 -0.2805 -2.7628 C 0 0 0 0 0 0 2.9179 -0.5229 -3.2535 C 0 0 0 0 0 0 3.6349 -1.6532 -2.8162 C 0 0 0 0 0 0 3.0710 -2.5345 -1.8854 C 0 0 0 0 0 0 1.7856 -2.2839 -1.3572 C 0 0 0 0 0 0 1.0446 -1.1405 -1.7623 C 0 0 0 0 0 0 -0.3262 -0.8654 -1.1179 C 0 0 0 0 0 0 -0.2840 -0.1379 0.1680 N 0 0 1 0 0 0 0.1657 -0.8666 1.3617 C 0 0 0 0 0 0 -0.2896 1.5862 0.2109 S 0 0 0 0 0 0 -0.9073 2.0659 -1.0307 O 0 0 0 0 0 0 -0.8178 1.9922 1.5182 O 0 0 0 0 0 0 1.4796 1.9998 0.1842 C 0 0 0 0 0 0 1.2671 -3.2178 -0.4208 N 0 0 0 0 0 0 0.3483 -3.0694 -0.0414 H 0 0 0 0 0 0 1.9156 -4.3042 0.0296 C 0 0 0 0 0 0 1.4150 -5.0472 0.8697 O 0 0 0 0 0 0 3.3458 -4.5665 -0.5611 C 0 0 0 0 0 0 4.0185 -5.5344 -0.2160 O 0 0 0 0 0 0 3.7955 -3.6753 -1.4595 N 0 0 0 0 0 0 4.7109 -3.8496 -1.8408 H 0 0 0 0 0 0 3.5889 0.3787 -4.2093 N 0 3 0 0 0 0 4.1640 -0.1352 -5.1621 O 0 0 0 0 0 0 3.5784 1.5821 -3.9736 O 0 5 0 0 0 0 0.9860 1.8078 -2.7986 H 0 0 0 0 0 0 1.0739 1.0726 -4.3886 H 0 0 0 0 0 0 -0.2723 0.7165 -3.3865 H 0 0 0 0 0 0 4.6264 -1.8311 -3.2082 H 0 0 0 0 0 0 -0.8443 -1.8110 -0.9618 H 0 0 0 0 0 0 -1.0042 -0.3449 -1.7877 H 0 0 0 0 0 0 -0.3105 -1.8444 1.4265 H 0 0 0 0 0 0 1.2489 -0.9876 1.3505 H 0 0 0 0 0 0 -0.1014 -0.3180 2.2659 H 0 0 0 0 0 0 1.9535 1.5566 -0.6850 H 0 0 0 0 0 0 1.5692 3.0836 0.1411 H 0 0 0 0 0 0 1.9410 1.6352 1.0982 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 21 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01549004 > -18.628 > 7.50639e-05 > 1 > 9_R_11_8_10 > 9_R_11_8_10 > ZINC01549004-655 $$$$ ZINC01551187 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.7756 3.9206 1.4294 C 0 0 0 0 0 0 6.8038 4.6552 1.7603 N 0 0 0 0 0 0 6.2571 5.6978 2.5078 C 0 0 0 0 0 0 6.8732 6.8280 3.1502 C 0 0 0 0 0 0 8.0585 7.1554 3.1967 O 0 0 0 0 0 0 5.9455 7.6419 3.8027 N 0 0 0 0 0 0 6.3680 8.4332 4.2545 H 0 0 0 0 0 0 4.5797 7.3970 3.8335 C 0 0 0 0 0 0 4.0067 6.3666 3.2484 N 0 0 0 0 0 0 4.8883 5.5445 2.5982 C 0 0 0 0 0 0 4.5782 4.3981 1.9037 N 0 0 0 0 0 0 3.2376 3.8704 1.7472 C 0 0 0 0 0 0 3.3195 2.6699 1.0447 O 0 0 0 0 0 0 2.1927 1.8135 1.2011 C 0 0 0 0 0 0 0.9379 2.3980 0.5139 C 0 0 0 0 0 0 -0.1280 1.4965 0.6818 O 0 0 0 0 0 0 0.0302 -0.0487 0.0294 P 0 0 0 0 0 0 -1.0474 -0.9091 0.5494 O 0 0 0 0 0 0 1.4821 -0.4399 0.7884 O 0 0 0 0 0 0 2.5732 0.4367 0.6280 C 0 0 0 0 0 0 3.7909 8.2483 4.4916 N 0 0 0 0 0 0 5.8579 3.0185 0.8360 H 0 0 0 0 0 0 2.6387 4.6013 1.2016 H 0 0 0 0 0 0 2.8210 3.7339 2.7479 H 0 0 0 0 0 0 1.9853 1.6759 2.2639 H 0 0 0 0 0 0 1.1135 2.5424 -0.5533 H 0 0 0 0 0 0 0.6408 3.3542 0.9383 H 0 0 0 0 0 0 3.4422 0.0255 1.1384 H 0 0 0 0 0 0 2.8128 0.5120 -0.4337 H 0 0 0 0 0 0 4.1378 9.0624 4.9710 H 0 0 0 0 0 0 2.8020 8.0419 4.4978 H 0 0 0 0 0 0 0.2853 0.0922 -1.4174 O 0 5 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 17 32 1 0 0 0 19 20 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC01551187 > -99.584 > 0.000117805 > 1 > ZINC01551187-656 $$$$ ZINC01551887 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.4834 2.0347 -1.8059 C 0 0 0 0 0 0 2.2175 2.2563 -0.7087 N 0 0 0 0 0 0 1.7163 1.9206 0.4990 C 0 0 0 0 0 0 0.4276 1.3468 0.5769 C 0 0 0 0 0 0 -0.2273 1.1713 -0.6697 C 0 0 0 0 0 0 0.2615 1.5035 -1.9018 N 0 0 0 0 0 0 -1.4390 0.6001 -0.3391 N 0 0 0 0 0 0 -1.4477 0.4601 1.0363 C 0 0 0 0 0 0 -0.3658 0.9063 1.6287 N 0 0 0 0 0 0 -2.4550 0.2663 -1.2122 O 0 0 0 0 0 0 -2.2291 -0.9735 -1.8851 C 0 0 0 0 0 0 -2.5907 -2.2156 -1.0419 C 0 0 2 0 0 0 -2.6908 -3.0606 -1.7234 H 0 0 0 0 0 0 -3.9611 -2.0223 -0.3493 C 0 0 0 0 0 0 -4.3376 -3.1269 0.4410 O 0 0 0 0 0 0 -3.5034 -3.4331 1.8722 P 0 0 0 0 0 0 -3.2566 -2.1327 2.5343 O 0 0 0 0 0 0 -1.9450 -4.0145 1.0524 C 0 0 0 0 0 0 -1.2107 -2.6775 0.0676 S 0 0 0 0 0 0 2.4672 2.1462 1.5795 N 0 0 0 0 0 0 1.9410 2.3235 -2.7416 H 0 0 0 0 0 0 -2.2685 0.0079 1.5831 H 0 0 0 0 0 0 -2.8779 -0.9635 -2.7608 H 0 0 0 0 0 0 -1.2111 -1.0388 -2.2729 H 0 0 0 0 0 0 -3.9554 -1.1369 0.2858 H 0 0 0 0 0 0 -4.7380 -1.8581 -1.0939 H 0 0 0 0 0 0 -1.2360 -4.3421 1.8097 H 0 0 0 0 0 0 -2.1664 -4.8679 0.4151 H 0 0 0 0 0 0 2.0920 1.8572 2.4725 H 0 0 0 0 0 0 3.3921 2.5271 1.4809 H 0 0 0 0 0 0 -4.1528 -4.5496 2.5823 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 16 31 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC01551887 > 12_R_19_14_11_13 > -51.432 > 0.000170442 > 1 > 12_R_19_14_11_13 > 12_R_19_14_11_13 > ZINC01551887-657 $$$$ ZINC01552746 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.3903 -2.4843 0.7660 C 0 0 0 0 0 0 -0.8883 -2.1062 0.6485 N 0 0 0 0 0 0 -1.1710 -0.8435 0.2674 C 0 0 0 0 0 0 -0.1080 0.0514 0.0018 C 0 0 0 0 0 0 1.1941 -0.4913 0.1686 C 0 0 0 0 0 0 1.4958 -1.7642 0.5544 N 0 0 0 0 0 0 2.0567 0.5449 -0.1434 N 0 0 0 0 0 0 1.2427 1.6115 -0.4628 C 0 0 0 0 0 0 -0.0426 1.3808 -0.3953 N 0 0 0 0 0 0 3.5084 0.5334 -0.1307 C 0 0 0 0 0 0 4.0891 0.5471 -1.5535 C 0 0 0 0 0 0 5.6234 0.6016 -1.5622 C 0 0 0 0 0 0 6.2026 0.6480 -2.9833 C 0 0 0 0 0 0 7.7345 0.7592 -2.9881 C 0 0 0 0 0 0 8.3198 0.8261 -4.4114 C 0 0 0 0 0 0 9.8354 1.0479 -4.4338 C 0 0 0 0 0 0 10.5339 0.6601 -3.4949 O 0 0 0 0 0 0 10.3134 1.6727 -5.5218 N 0 0 0 0 0 0 11.5986 1.9899 -5.7795 O 0 5 0 0 0 0 -2.4551 -0.4941 0.1577 N 0 0 0 0 0 0 0.5513 -3.5090 1.0721 H 0 0 0 0 0 0 1.6405 2.5746 -0.7530 H 0 0 0 0 0 0 3.8526 1.4003 0.4346 H 0 0 0 0 0 0 3.8527 -0.3493 0.4110 H 0 0 0 0 0 0 3.7533 -0.3419 -2.0899 H 0 0 0 0 0 0 3.6991 1.4042 -2.1036 H 0 0 0 0 0 0 5.9593 1.4798 -1.0091 H 0 0 0 0 0 0 6.0243 -0.2656 -1.0352 H 0 0 0 0 0 0 5.9019 -0.2458 -3.5318 H 0 0 0 0 0 0 5.7809 1.4978 -3.5216 H 0 0 0 0 0 0 8.0395 1.6491 -2.4349 H 0 0 0 0 0 0 8.1654 -0.0922 -2.4588 H 0 0 0 0 0 0 8.1082 -0.0957 -4.9528 H 0 0 0 0 0 0 7.8449 1.6368 -4.9646 H 0 0 0 0 0 0 9.6204 1.9253 -6.2094 H 0 0 0 0 0 0 -2.6679 0.4479 -0.1356 H 0 0 0 0 0 0 -3.1731 -1.1727 0.3486 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M CHG 1 19 -1 M END > ZINC01552746 > -2.6534 > 7.11761e-05 > 1 > ZINC01552746-658 $$$$ ZINC01554804 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -3.3639 -1.0336 -3.1370 C 0 0 0 0 0 0 -4.6231 -1.1809 -2.5233 C 0 0 0 0 0 0 -5.3958 -0.0413 -2.2408 C 0 0 0 0 0 0 -4.9196 1.2435 -2.5546 C 0 0 0 0 0 0 -3.6690 1.3924 -3.1847 C 0 0 0 0 0 0 -2.8820 0.2531 -3.4689 C 0 0 0 0 0 0 -1.5037 0.4148 -4.1027 C 0 0 0 0 0 0 -0.4328 0.8121 -3.0774 C 0 0 0 0 0 0 0.6013 1.3588 -3.4499 O 0 0 0 0 0 0 -0.6817 0.5438 -1.7905 N 0 0 0 0 0 0 0.1931 0.8238 -0.6604 C 0 0 1 0 0 0 1.1962 0.4600 -0.8938 H 0 0 0 0 0 0 0.2494 2.3327 -0.3389 C 0 0 0 0 0 0 -1.0720 2.8371 0.2633 C 0 0 0 0 0 0 -1.5732 1.9102 1.3770 C 0 0 0 0 0 0 -2.3473 2.3447 2.2220 O 0 0 0 0 0 0 -1.1728 0.6315 1.4074 N 0 0 0 0 0 0 -0.3501 0.0314 0.5367 C 0 0 0 0 0 0 -0.0820 -1.1596 0.6469 O 0 0 0 0 0 0 -5.6663 2.3093 -2.2240 N 0 0 0 0 0 0 -6.6343 -0.1413 -1.6924 O 0 0 0 0 0 0 -2.7753 -1.9146 -3.3526 H 0 0 0 0 0 0 -5.0020 -2.1631 -2.2809 H 0 0 0 0 0 0 -3.2970 2.3761 -3.4337 H 0 0 0 0 0 0 -1.5484 1.1761 -4.8825 H 0 0 0 0 0 0 -1.1981 -0.5122 -4.5890 H 0 0 0 0 0 0 -1.5406 0.0503 -1.5884 H 0 0 0 0 0 0 1.0579 2.5144 0.3711 H 0 0 0 0 0 0 0.5029 2.9118 -1.2273 H 0 0 0 0 0 0 -0.9502 3.8469 0.6568 H 0 0 0 0 0 0 -1.8429 2.8898 -0.5063 H 0 0 0 0 0 0 -1.5266 0.0654 2.1594 H 0 0 0 0 0 0 -5.2688 3.2126 -2.4387 H 0 0 0 0 0 0 -6.0452 2.2840 -1.2864 H 0 0 0 0 0 0 -7.0493 0.6943 -1.8628 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC01554804 > 11_S_10_18_13_12 > -69.3103 > 0.000125073 > 1 > 11_S_10_18_13_12 > 11_S_10_18_13_12 > ZINC01554804-659 $$$$ ZINC01556941 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.5816 -3.7453 -2.0063 C 0 0 0 0 0 0 -1.2036 -3.5977 -3.1818 N 0 0 0 0 0 0 -1.7259 -2.3969 -3.5054 C 0 0 0 0 0 0 -1.5971 -1.3227 -2.5927 C 0 0 0 0 0 0 -0.9045 -1.6233 -1.3902 C 0 0 0 0 0 0 -0.3787 -2.8327 -1.0507 N 0 0 0 0 0 0 -0.8789 -0.4492 -0.6687 N 0 0 0 0 0 0 -1.5945 0.4507 -1.4351 C 0 0 0 0 0 0 -2.0097 0.0027 -2.5915 N 0 0 0 0 0 0 -0.2959 -0.2587 0.6981 C 0 0 1 0 0 0 -0.9471 -0.8423 1.3514 H 0 0 0 0 0 0 1.2000 -0.6697 0.7440 C 0 0 1 0 0 0 1.4958 -1.1620 -0.1826 H 0 0 0 0 0 0 1.9390 0.6627 0.9277 C 0 0 1 0 0 0 2.8201 0.7124 0.2859 H 0 0 0 0 0 0 0.8731 1.6737 0.4745 C 0 0 1 0 0 0 0.8251 1.6656 -0.6153 H 0 0 0 0 0 0 -0.3326 1.1080 0.9718 O 0 0 0 0 0 0 1.0408 3.1358 0.9039 C 0 0 0 0 0 0 0.0834 3.8268 1.2529 O 0 0 0 0 0 0 2.3078 3.5612 0.8161 O 0 0 0 0 0 0 2.5919 4.9272 1.0714 C 0 0 0 0 0 0 4.0967 5.1680 0.9055 C 0 0 0 0 0 0 4.4169 5.2316 -0.4702 O 0 0 0 0 0 0 2.3495 0.8101 2.2972 O 0 0 0 0 0 0 1.5211 -1.4819 1.8534 O 0 0 0 0 0 0 -2.3489 -2.2790 -4.6806 N 0 0 0 0 0 0 -0.1903 -4.7328 -1.8022 H 0 0 0 0 0 0 -1.7982 1.4631 -1.1082 H 0 0 0 0 0 0 2.0178 5.5765 0.4080 H 0 0 0 0 0 0 2.2941 5.1625 2.0944 H 0 0 0 0 0 0 4.3661 6.1208 1.3632 H 0 0 0 0 0 0 4.6802 4.3926 1.4039 H 0 0 0 0 0 0 5.3424 5.4020 -0.5676 H 0 0 0 0 0 0 2.7886 1.6445 2.3906 H 0 0 0 0 0 0 1.8681 -0.8379 2.4729 H 0 0 0 0 0 0 -2.4234 -3.0786 -5.2871 H 0 0 0 0 0 0 -2.7528 -1.3848 -4.9173 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 23 24 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 27 37 1 0 0 0 27 38 1 0 0 0 M END > ZINC01556941 > 10_R_18_7_12_11 > 12_R_26_10_14_13 > 14_S_25_16_12_15 > 16_R_18_19_14_17 > 19.2034 > 5.45333e-05 > 1 > 10_R_18_7_12_11 > 12_R_26_10_14_13 > 14_S_25_16_12_15 > 16_R_18_19_14_17 > 10_R_18_7_12_11 > 12_R_26_10_14_13 > 14_S_25_16_12_15 > 16_R_18_19_14_17 > ZINC01556941-660 $$$$ ZINC01557187 3D Structure written by MMmdl. 34 33 0 0 1 0 999 V2000 6.4303 1.3197 -3.1514 C 0 0 0 0 0 0 5.7206 1.7867 -1.8874 C 0 0 0 0 0 0 6.3476 2.4290 -1.0455 O 0 0 0 0 0 0 4.2950 1.4407 -1.7348 C 0 0 0 0 0 0 3.6321 1.7983 -0.6918 N 0 0 0 0 0 0 2.3249 1.4352 -0.6402 N 0 0 0 0 0 0 1.4710 1.7625 0.3374 C 0 0 0 0 0 0 1.7803 2.4354 1.3251 O 0 0 0 0 0 0 0.0284 1.2383 0.2149 C 0 0 2 0 0 0 0.0210 0.1955 0.5359 H 0 0 0 0 0 0 -0.5972 1.3722 -1.2036 C 0 0 2 0 0 0 -0.6046 2.4303 -1.4730 H 0 0 0 0 0 0 -2.0483 0.8259 -1.2795 C 0 0 1 0 0 0 -2.6217 1.1775 -0.4199 H 0 0 0 0 0 0 -2.7851 1.2580 -2.5676 C 0 0 2 0 0 0 -2.7301 2.3429 -2.6782 H 0 0 0 0 0 0 -4.2623 0.8345 -2.6311 C 0 0 0 0 0 0 -4.7236 1.0605 -3.9575 O 0 0 0 0 0 0 -2.1816 0.6584 -3.7011 O 0 0 0 0 0 0 -2.0086 -0.5912 -1.2589 O 0 0 0 0 0 0 0.1345 0.6665 -2.2078 O 0 0 0 0 0 0 -0.7425 1.9974 1.1260 O 0 0 0 0 0 0 5.9517 1.7423 -4.0344 H 0 0 0 0 0 0 7.4718 1.6411 -3.1362 H 0 0 0 0 0 0 6.4059 0.2325 -3.2214 H 0 0 0 0 0 0 3.8232 0.8717 -2.5371 H 0 0 0 0 0 0 1.9379 0.9240 -1.4303 H 0 0 0 0 0 0 -4.3816 -0.2228 -2.3857 H 0 0 0 0 0 0 -4.8582 1.4020 -1.9145 H 0 0 0 0 0 0 -5.6422 0.8303 -4.0000 H 0 0 0 0 0 0 -2.9015 0.6654 -4.3336 H 0 0 0 0 0 0 -1.4967 -0.8410 -2.0174 H 0 0 0 0 0 0 -0.4527 0.6420 -2.9688 H 0 0 0 0 0 0 -0.0857 2.3573 1.7210 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 22 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC01557187 > 9_S_22_7_11_10 > 11_S_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > 34.9879 > 0.000105428 > 1 > 9_S_22_7_11_10 > 11_S_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > 9_S_22_7_11_10 > 11_S_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > ZINC01557187-661 $$$$ ZINC01558057 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 0.1839 7.7974 -1.0109 C 0 0 0 0 0 0 1.2115 6.9405 -0.2544 C 0 0 1 0 0 0 2.2278 7.3068 -0.4156 H 0 0 0 0 0 0 0.9320 6.8174 1.2482 C 0 0 1 0 0 0 -0.1413 6.7250 1.4251 H 0 0 0 0 0 0 1.6311 5.5133 1.6207 C 0 0 1 0 0 0 1.0843 4.9662 2.3908 H 0 0 0 0 0 0 1.6592 4.7480 0.2820 C 0 0 2 0 0 0 2.6555 4.3982 0.0079 H 0 0 0 0 0 0 1.1299 5.5916 -0.6917 O 0 0 0 0 0 0 0.7814 3.5334 0.3204 N 0 0 0 0 0 0 1.0220 2.2471 -0.1162 C 0 0 0 0 0 0 -0.1331 1.5504 0.0957 C 0 0 0 0 0 0 -1.0464 2.4505 0.6546 N 0 0 0 0 0 0 -0.5007 3.6260 0.7600 N 0 0 0 0 0 0 -0.4444 0.1835 -0.1642 C 0 0 0 0 0 0 -0.6853 -0.9282 -0.3762 N 0 0 0 0 0 0 2.2238 1.7718 -0.6721 C 0 0 0 0 0 0 3.2129 1.3847 -1.1264 N 0 0 0 0 0 0 2.9347 5.7894 2.1074 O 0 0 0 0 0 0 1.4701 7.8992 1.9923 O 0 0 0 0 0 0 0.6951 8.1489 -2.2823 O 0 0 0 0 0 0 -0.7666 7.2716 -1.1104 H 0 0 0 0 0 0 -0.0098 8.7185 -0.4588 H 0 0 0 0 0 0 2.8235 6.3254 2.8829 H 0 0 0 0 0 0 2.3774 7.9850 1.7270 H 0 0 0 0 0 0 0.0262 8.6071 -2.7687 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 3 0 0 0 18 19 3 0 0 0 20 25 1 0 0 0 21 26 1 0 0 0 22 27 1 0 0 0 M END > ZINC01558057 > 2_S_10_4_1_3 > 4_S_21_6_2_5 > 6_S_20_8_4_7 > 8_S_10_11_6_9 > 37.9873 > 0.000125295 > 1 > 2_S_10_4_1_3 > 4_S_21_6_2_5 > 6_S_20_8_4_7 > 8_S_10_11_6_9 > 2_S_10_4_1_3 > 4_S_21_6_2_5 > 6_S_20_8_4_7 > 8_S_10_11_6_9 > ZINC01558057-662 $$$$ ZINC01558128 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.3071 3.6398 4.2974 C 0 0 0 0 0 0 1.5905 3.3353 3.7991 C 0 0 0 0 0 0 1.8547 3.4497 2.4191 C 0 0 0 0 0 0 0.8312 3.8667 1.5450 C 0 0 0 0 0 0 -0.4528 4.1745 2.0397 C 0 0 0 0 0 0 -0.7141 4.0591 3.4202 C 0 0 0 0 0 0 1.1786 4.0146 -0.2090 S 0 0 0 0 0 0 2.5489 4.5209 -0.3803 O 0 0 0 0 0 0 0.0427 4.6546 -0.8933 O 0 0 0 0 0 0 1.1975 2.3900 -0.6557 O 0 0 0 0 0 0 -0.0733 1.7656 -0.6926 C 0 0 0 0 0 0 0.0375 0.4135 0.0164 C 0 0 2 0 0 0 0.9732 -0.0712 -0.2679 H 0 0 0 0 0 0 -1.1228 -0.5513 -0.3324 C 0 0 1 0 0 0 -1.0233 -0.8393 -1.3800 H 0 0 0 0 0 0 -1.2601 -1.8376 0.5160 C 0 0 2 0 0 0 -1.4542 -2.6802 -0.1510 H 0 0 0 0 0 0 -2.4829 -1.5507 1.3654 C 0 0 1 0 0 0 -2.2236 -0.9514 2.2411 H 0 0 0 0 0 0 -3.3264 -0.7120 0.4126 C 0 0 0 0 0 0 -2.3679 0.1378 -0.1996 O 0 0 0 0 0 0 -3.0918 -2.7677 1.7481 O 0 0 0 0 0 0 -0.1837 -2.1576 1.3794 O 0 0 0 0 0 0 0.0734 0.6425 1.4098 O 0 0 0 0 0 0 0.1054 3.5500 5.3552 H 0 0 0 0 0 0 2.3707 3.0125 4.4732 H 0 0 0 0 0 0 2.8324 3.2188 2.0208 H 0 0 0 0 0 0 -1.2275 4.4943 1.3575 H 0 0 0 0 0 0 -1.6968 4.2906 3.8051 H 0 0 0 0 0 0 -0.3366 1.6249 -1.7408 H 0 0 0 0 0 0 -0.8688 2.3677 -0.2506 H 0 0 0 0 0 0 -4.1050 -0.1419 0.9200 H 0 0 0 0 0 0 -3.7939 -1.3332 -0.3533 H 0 0 0 0 0 0 -3.8690 -2.5679 2.2496 H 0 0 0 0 0 0 -0.4737 -2.9095 1.8824 H 0 0 0 0 0 0 0.1824 -0.2200 1.8019 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC01558128 > 12_R_24_14_11_13 > 14_S_21_16_12_15 > 16_S_23_14_18_17 > 18_R_22_16_20_19 > 30.824 > 9.90353e-05 > 1 > 12_R_24_14_11_13 > 14_S_21_16_12_15 > 16_S_23_14_18_17 > 18_R_22_16_20_19 > 12_R_24_14_11_13 > 14_S_21_16_12_15 > 16_S_23_14_18_17 > 18_R_22_16_20_19 > ZINC01558128-663 $$$$ ZINC01558254 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.6468 -0.5891 -0.0706 C 0 0 0 0 0 0 -2.7301 1.1617 0.4043 S 0 0 0 0 0 0 -1.1271 1.8945 0.2216 C 0 0 0 0 0 0 0.0195 1.1098 -0.0614 C 0 0 0 0 0 0 1.2860 1.7233 -0.1976 C 0 0 0 0 0 0 0.3131 3.8167 0.2155 C 0 0 0 0 0 0 -0.9850 3.2973 0.3677 C 0 0 0 0 0 0 -1.8683 4.3302 0.6391 N 0 0 0 0 0 0 -1.1962 5.4463 0.6478 N 0 0 0 0 0 0 0.1196 5.1690 0.4111 N 0 0 0 0 0 0 1.1440 6.2558 0.3519 C 0 0 2 0 0 0 2.0843 5.7492 0.1361 H 0 0 0 0 0 0 1.1741 7.0692 1.6592 C 0 0 2 0 0 0 0.5653 6.6065 2.4395 H 0 0 0 0 0 0 0.6317 8.4233 1.2159 C 0 0 1 0 0 0 1.0663 9.2593 1.7675 H 0 0 0 0 0 0 0.9935 8.4640 -0.2776 C 0 0 1 0 0 0 2.0582 8.6943 -0.3619 H 0 0 0 0 0 0 0.7895 7.1172 -0.6863 O 0 0 0 0 0 0 0.1796 9.4317 -1.1545 C 0 0 0 0 0 0 0.8502 9.6050 -2.3859 O 0 0 0 0 0 0 -0.7673 8.4166 1.4228 O 0 0 0 0 0 0 2.4942 7.1941 2.1483 O 0 0 0 0 0 0 2.3936 1.0316 -0.4634 N 0 0 0 0 0 0 -3.6412 -1.0336 -0.0136 H 0 0 0 0 0 0 -2.2874 -0.6983 -1.0942 H 0 0 0 0 0 0 -1.9924 -1.1457 0.6005 H 0 0 0 0 0 0 -0.0732 0.0408 -0.1706 H 0 0 0 0 0 0 -0.8336 9.0615 -1.3187 H 0 0 0 0 0 0 0.1010 10.4064 -0.6711 H 0 0 0 0 0 0 0.3430 10.1771 -2.9448 H 0 0 0 0 0 0 -1.1011 9.3023 1.3581 H 0 0 0 0 0 0 2.4945 7.7368 2.9274 H 0 0 0 0 0 0 2.3839 0.0257 -0.5893 H 0 0 0 0 0 0 3.3095 1.4461 -0.5776 H 0 0 0 0 0 0 1.4126 3.0541 -0.0574 N 0 3 0 0 0 0 2.3325 3.4861 -0.1628 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 24 1 0 0 0 5 36 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 36 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC01558254 > 11_S_19_10_13_12 > 13_S_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > 58.4845 > 0.000128351 > 1 > 11_S_19_10_13_12 > 13_S_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > 11_S_19_10_13_12 > 13_S_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > ZINC01558254-664 $$$$ ZINC01558834 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 2.3014 1.3061 3.6431 C 0 0 0 0 0 0 1.5405 1.4498 2.3360 C 0 0 0 0 0 0 2.1815 1.7521 1.1920 C 0 0 0 0 0 0 1.4884 1.9595 -0.1349 C 0 0 2 0 0 0 1.4705 3.0356 -0.3200 H 0 0 0 0 0 0 0.0617 1.3793 -0.1384 C 0 0 1 0 0 0 0.1516 0.3015 -0.2362 H 0 0 0 0 0 0 -0.7674 1.7341 1.1395 C 0 0 2 0 0 0 0.0228 1.2368 2.4130 C 0 0 1 0 0 0 -0.3197 1.8388 3.2578 H 0 0 0 0 0 0 -0.2461 -0.2222 2.8115 C 0 0 0 0 0 0 -1.7334 -0.4811 2.9524 C 0 0 0 0 0 0 -2.2055 -0.8473 4.0259 O 0 0 0 0 0 0 -2.5703 -0.2759 1.6841 C 0 0 2 0 0 0 -2.2735 1.1791 1.1432 C 0 0 2 0 0 0 -2.7181 1.8160 1.9057 H 0 0 0 0 0 0 -3.1462 1.3987 -0.1401 C 0 0 1 0 0 0 -2.7328 0.8449 -0.9822 H 0 0 0 0 0 0 -4.6258 0.9523 0.0370 C 0 0 2 0 0 0 -5.2909 1.7120 -0.3772 H 0 0 0 0 0 0 -4.9840 0.7357 1.5194 C 0 0 0 0 0 0 -4.1252 -0.4429 2.0268 C 0 0 1 0 0 0 -4.3240 -0.6018 3.0858 H 0 0 0 0 0 0 -4.6980 -1.6230 1.2567 C 0 0 0 0 0 0 -5.3056 -2.5588 1.7706 O 0 0 0 0 0 0 -4.3838 -1.4820 -0.2410 C 0 0 1 0 0 0 -4.8526 -2.2873 -0.8071 H 0 0 0 0 0 0 -4.9067 -0.2533 -0.7007 O 0 0 0 0 0 0 -2.9907 -1.5321 -0.4553 O 0 0 0 0 0 0 -2.1126 -1.3865 0.6705 C 0 0 0 0 0 0 -3.1396 2.7456 -0.5432 O 0 0 0 0 0 0 -0.8070 3.2910 1.2810 C 0 0 0 0 0 0 -0.4823 1.8852 -1.3364 O 0 0 0 0 0 0 2.2016 1.3436 -1.1906 O 0 0 0 0 0 0 3.3457 1.5998 3.5318 H 0 0 0 0 0 0 1.8598 1.9392 4.4134 H 0 0 0 0 0 0 2.2883 0.2752 3.9962 H 0 0 0 0 0 0 3.2511 1.9017 1.2039 H 0 0 0 0 0 0 0.1829 -0.9103 2.0845 H 0 0 0 0 0 0 0.2184 -0.4520 3.7698 H 0 0 0 0 0 0 -6.0500 0.5181 1.6159 H 0 0 0 0 0 0 -4.8322 1.6413 2.1063 H 0 0 0 0 0 0 -1.1094 -1.2360 0.2913 H 0 0 0 0 0 0 -2.0678 -2.3573 1.1710 H 0 0 0 0 0 0 -2.2944 2.8679 -0.9676 H 0 0 0 0 0 0 -1.1041 3.7973 0.3649 H 0 0 0 0 0 0 -1.4928 3.6185 2.0627 H 0 0 0 0 0 0 0.1625 3.7123 1.5442 H 0 0 0 0 0 0 0.1821 1.6937 -1.9913 H 0 0 0 0 0 0 3.0134 1.8108 -1.3260 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 33 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 22 1 0 0 0 14 30 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 31 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 30 43 1 0 0 0 30 44 1 0 0 0 31 45 1 0 0 0 32 46 1 0 0 0 32 47 1 0 0 0 32 48 1 0 0 0 33 49 1 0 0 0 34 50 1 0 0 0 M END > ZINC01558834 > 4_R_34_6_3_5 > 6_R_33_4_8_7 > 8_R_6_15_9_32 > 9_S_8_2_11_10 > 14_R_12_30_22_15 > 15_R_17_14_8_16 > 17_S_31_19_15_18 > 19_S_28_17_21_20 > 22_R_24_14_21_23 > 26_R_28_29_24_27 > 60.3859 > 0.000127353 > 1 > 4_R_34_6_3_5 > 6_R_33_4_8_7 > 8_R_6_15_9_32 > 9_S_8_2_11_10 > 14_R_12_30_22_15 > 15_R_17_14_8_16 > 17_S_31_19_15_18 > 19_S_28_17_21_20 > 22_R_24_14_21_23 > 26_R_28_29_24_27 > 4_R_34_6_3_5 > 6_R_33_4_8_7 > 8_R_6_15_9_32 > 9_S_8_2_11_10 > 14_R_12_30_22_15 > 15_R_17_14_8_16 > 17_S_31_19_15_18 > 19_S_28_17_21_20 > 22_R_24_14_21_23 > 26_R_28_29_24_27 > ZINC01558834-665 $$$$ ZINC01558856 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.4319 1.6918 -1.0816 C 0 0 0 0 0 0 0.2054 1.2055 -0.8590 N 0 0 0 0 0 0 0.0672 0.0341 -0.2049 C 0 0 0 0 0 0 1.2249 -0.6529 0.2300 C 0 0 0 0 0 0 2.4566 -0.0156 -0.0750 C 0 0 0 0 0 0 2.6119 1.1663 -0.7394 N 0 0 0 0 0 0 3.4365 -0.8502 0.4325 N 0 0 0 0 0 0 2.7447 -1.9063 0.9966 C 0 0 0 0 0 0 1.4420 -1.8468 0.9028 N 0 0 0 0 0 0 4.8783 -0.6351 0.3508 C 0 0 2 0 0 0 5.0531 0.4165 0.5891 H 0 0 0 0 0 0 5.4042 -0.9403 -1.0582 C 0 0 0 0 0 0 6.8933 -0.5769 -1.1194 C 0 0 1 0 0 0 7.0022 0.4781 -0.8602 H 0 0 0 0 0 0 7.6331 -1.3990 -0.0327 C 0 0 1 0 0 0 8.6773 -1.0806 0.0099 H 0 0 0 0 0 0 7.0672 -1.1282 1.2248 O 0 0 0 0 0 0 5.7171 -1.4813 1.3427 C 0 0 1 0 0 0 5.6115 -2.5506 1.1478 H 0 0 0 0 0 0 5.2770 -1.2659 2.6607 O 0 0 0 0 0 0 7.6381 -2.7825 -0.3232 O 0 0 0 0 0 0 7.5098 -0.7913 -2.5169 C 0 0 0 0 0 0 8.8201 -0.2579 -2.5761 O 0 0 0 0 0 0 -1.1688 -0.4273 0.0010 N 0 0 0 0 0 0 1.4731 2.6356 -1.6081 H 0 0 0 0 0 0 3.2310 -2.7336 1.4928 H 0 0 0 0 0 0 5.2481 -1.9893 -1.3125 H 0 0 0 0 0 0 4.8552 -0.3525 -1.7944 H 0 0 0 0 0 0 5.9773 -1.5347 3.2353 H 0 0 0 0 0 0 8.3714 -3.1638 0.1368 H 0 0 0 0 0 0 7.5250 -1.8486 -2.7857 H 0 0 0 0 0 0 6.9020 -0.2846 -3.2677 H 0 0 0 0 0 0 9.1436 -0.3421 -3.4616 H 0 0 0 0 0 0 -1.9591 0.1059 -0.3218 H 0 0 0 0 0 0 -1.2759 -1.2990 0.4982 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 22 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC01558856 > 10_R_7_18_12_11 > 13_R_15_22_12_14 > 15_R_17_21_13_16 > 18_R_17_20_10_19 > -4.08918 > 0.000120339 > 1 > 10_R_7_18_12_11 > 13_R_15_22_12_14 > 15_R_17_21_13_16 > 18_R_17_20_10_19 > 10_R_7_18_12_11 > 13_R_15_22_12_14 > 15_R_17_21_13_16 > 18_R_17_20_10_19 > ZINC01558856-666 $$$$ ZINC01558857 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.3152 5.2727 3.4779 C 0 0 0 0 0 0 1.3053 5.6583 4.3879 N 0 0 0 0 0 0 1.5502 6.1557 5.2262 H 0 0 0 0 0 0 -0.0075 5.4030 4.2151 C 0 0 0 0 0 0 -0.8572 5.7475 5.0332 O 0 0 0 0 0 0 -0.2915 4.6721 2.9509 C 0 0 0 0 0 0 0.7730 4.3568 2.1483 C 0 0 0 0 0 0 2.1106 4.6238 2.3608 N 0 0 0 0 0 0 0.2492 3.6994 1.0391 N 0 0 0 0 0 0 -1.0780 3.6411 1.2704 C 0 0 0 0 0 0 -1.4831 4.2132 2.4023 N 0 0 0 0 0 0 0.9881 3.1451 -0.0897 C 0 0 2 0 0 0 1.9745 3.6113 -0.0991 H 0 0 0 0 0 0 0.3150 3.4170 -1.4416 C 0 0 0 0 0 0 1.1993 2.8610 -2.5681 C 0 0 1 0 0 0 2.1833 3.3322 -2.5388 H 0 0 0 0 0 0 1.3796 1.3429 -2.2952 C 0 0 2 0 0 0 0.4232 0.8159 -2.3379 H 0 0 0 0 0 0 1.9658 1.1564 -1.0350 O 0 0 0 0 0 0 1.2053 1.6212 0.0468 C 0 0 2 0 0 0 1.7874 1.4250 0.9497 H 0 0 0 0 0 0 -0.0120 0.9175 0.1888 O 0 0 0 0 0 0 2.2062 0.7694 -3.2779 O 0 0 0 0 0 0 0.5642 3.0891 -3.9566 C 0 0 0 0 0 0 0.3970 4.4737 -4.2045 O 0 0 0 0 0 0 3.3148 5.5707 3.7985 H 0 0 0 0 0 0 -1.7682 3.1595 0.5931 H 0 0 0 0 0 0 0.1788 4.4913 -1.5701 H 0 0 0 0 0 0 -0.6766 2.9667 -1.4877 H 0 0 0 0 0 0 0.1851 0.0800 0.5812 H 0 0 0 0 0 0 2.3972 -0.1148 -3.0045 H 0 0 0 0 0 0 1.2000 2.6741 -4.7401 H 0 0 0 0 0 0 -0.4020 2.5879 -4.0280 H 0 0 0 0 0 0 0.0754 4.5911 -5.0862 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 24 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 24 25 1 0 0 0 24 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 M END > ZINC01558857 > 12_R_9_20_14_13 > 15_R_17_24_14_16 > 17_S_19_23_15_18 > 20_S_19_22_12_21 > 17.5469 > 0.000103816 > 1 > 12_R_9_20_14_13 > 15_R_17_24_14_16 > 17_S_19_23_15_18 > 20_S_19_22_12_21 > 12_R_9_20_14_13 > 15_R_17_24_14_16 > 17_S_19_23_15_18 > 20_S_19_22_12_21 > ZINC01558857-667 $$$$ ZINC01558857 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.3069 5.5075 3.5251 C 0 0 0 0 0 0 1.4001 5.8281 4.4108 N 0 0 0 0 0 0 2.8029 4.5846 1.6981 H 0 0 0 0 0 0 0.0577 5.4341 4.2217 C 0 0 0 0 0 0 -0.8398 5.7052 5.0177 O 0 0 0 0 0 0 -0.2477 4.6456 2.9790 C 0 0 0 0 0 0 0.7718 4.3607 2.1251 C 0 0 0 0 0 0 2.0685 4.7754 2.3636 N 0 0 0 0 0 0 0.2658 3.6286 1.0618 N 0 0 0 0 0 0 -1.0476 3.5177 1.3540 C 0 0 0 0 0 0 -1.4332 4.1027 2.4904 N 0 0 0 0 0 0 0.9928 3.0757 -0.0723 C 0 0 2 0 0 0 1.9934 3.5089 -0.0644 H 0 0 0 0 0 0 0.3350 3.4044 -1.4177 C 0 0 0 0 0 0 1.2127 2.8574 -2.5541 C 0 0 1 0 0 0 2.2081 3.3025 -2.5062 H 0 0 0 0 0 0 1.3550 1.3280 -2.3251 C 0 0 2 0 0 0 0.3879 0.8241 -2.3973 H 0 0 0 0 0 0 1.9219 1.0912 -1.0635 O 0 0 0 0 0 0 1.1610 1.5411 0.0230 C 0 0 2 0 0 0 1.7240 1.2942 0.9257 H 0 0 0 0 0 0 -0.0781 0.8714 0.1255 O 0 0 0 0 0 0 2.1825 0.7684 -3.3147 O 0 0 0 0 0 0 0.5946 3.1442 -3.9391 C 0 0 0 0 0 0 0.4737 4.5408 -4.1412 O 0 0 0 0 0 0 3.3473 5.8116 3.6546 H 0 0 0 0 0 0 -1.7416 2.9836 0.7211 H 0 0 0 0 0 0 0.2272 4.4851 -1.5172 H 0 0 0 0 0 0 -0.6690 2.9834 -1.4798 H 0 0 0 0 0 0 0.0893 0.0011 0.4577 H 0 0 0 0 0 0 2.3214 -0.1393 -3.0904 H 0 0 0 0 0 0 1.2229 2.7344 -4.7315 H 0 0 0 0 0 0 -0.3863 2.6761 -4.0320 H 0 0 0 0 0 0 0.1591 4.6984 -5.0196 H 0 0 0 0 0 0 1 26 1 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 2 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 24 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 24 25 1 0 0 0 24 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 M END > ZINC01558857 > 12_R_9_20_14_13 > 15_R_17_24_14_16 > 17_S_19_23_15_18 > 20_S_19_22_12_21 > 27.2126 > 9.2571e-05 > 1 > 12_R_9_20_14_13 > 15_R_17_24_14_16 > 17_S_19_23_15_18 > 20_S_19_22_12_21 > 12_R_9_20_14_13 > 15_R_17_24_14_16 > 17_S_19_23_15_18 > 20_S_19_22_12_21 > ZINC01558857-668 $$$$ ZINC01558857 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.2306 4.4928 3.8813 C 0 0 0 0 0 0 1.2845 4.9535 4.7042 N 0 0 0 0 0 0 -1.7753 5.5233 4.5554 H 0 0 0 0 0 0 0.0189 5.0643 4.2573 C 0 0 0 0 0 0 -0.9751 5.5236 5.0629 O 0 0 0 0 0 0 -0.2738 4.6913 2.9354 C 0 0 0 0 0 0 0.8291 4.2215 2.1779 C 0 0 0 0 0 0 2.1132 4.0951 2.6108 N 0 0 0 0 0 0 0.3033 3.9221 0.9292 N 0 0 0 0 0 0 -1.0152 4.2017 1.0432 C 0 0 0 0 0 0 -1.4508 4.6812 2.2106 N 0 0 0 0 0 0 1.0375 3.3790 -0.2059 C 0 0 2 0 0 0 1.9548 3.9621 -0.3104 H 0 0 0 0 0 0 0.2547 3.4306 -1.5281 C 0 0 0 0 0 0 1.1152 2.8508 -2.6577 C 0 0 1 0 0 0 2.0470 3.4123 -2.7464 H 0 0 0 0 0 0 1.4592 1.3947 -2.2496 C 0 0 2 0 0 0 0.5587 0.7833 -2.1519 H 0 0 0 0 0 0 2.1559 1.4036 -1.0353 O 0 0 0 0 0 0 1.4471 1.9138 0.0596 C 0 0 2 0 0 0 2.1342 1.8713 0.9080 H 0 0 0 0 0 0 0.3285 1.1250 0.4050 O 0 0 0 0 0 0 2.2588 0.7916 -3.2366 O 0 0 0 0 0 0 0.3728 2.8714 -4.0115 C 0 0 0 0 0 0 0.0159 4.1964 -4.3641 O 0 0 0 0 0 0 3.2236 4.4289 4.3027 H 0 0 0 0 0 0 -1.7050 4.0492 0.2251 H 0 0 0 0 0 0 -0.0096 4.4630 -1.7590 H 0 0 0 0 0 0 -0.6773 2.8689 -1.4584 H 0 0 0 0 0 0 0.6538 0.3368 0.8143 H 0 0 0 0 0 0 2.5794 -0.0233 -2.8809 H 0 0 0 0 0 0 1.0087 2.4641 -4.7991 H 0 0 0 0 0 0 -0.5247 2.2528 -3.9724 H 0 0 0 0 0 0 -0.3183 4.1979 -5.2492 H 0 0 0 0 0 0 1 26 1 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 2 4 2 0 0 0 3 5 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 24 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 24 25 1 0 0 0 24 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 M END > ZINC01558857 > 12_R_9_20_14_13 > 15_R_17_24_14_16 > 17_S_19_23_15_18 > 20_S_19_22_12_21 > -49.4332 > 0.000147835 > 1 > 12_R_9_20_14_13 > 15_R_17_24_14_16 > 17_S_19_23_15_18 > 20_S_19_22_12_21 > 12_R_9_20_14_13 > 15_R_17_24_14_16 > 17_S_19_23_15_18 > 20_S_19_22_12_21 > ZINC01558857-669 $$$$ ZINC01560461 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 5.3446 4.6533 -0.0842 C 0 0 0 0 0 0 4.0778 5.9455 0.0640 S 0 0 0 0 0 0 2.5682 5.0038 -0.0347 C 0 0 0 0 0 0 2.6700 3.6878 -0.1414 N 0 0 0 0 0 0 1.5286 3.0018 -0.2062 C 0 0 0 0 0 0 0.2589 3.6359 -0.1534 C 0 0 0 0 0 0 -1.1021 3.0290 -0.2161 C 0 0 0 0 0 0 -2.2127 3.8026 -0.2592 C 0 0 0 0 0 0 -2.1424 5.2553 -0.2431 C 0 0 0 0 0 0 -3.1240 5.9855 -0.3398 O 0 0 0 0 0 0 -0.9109 5.7710 -0.1127 N 0 0 0 0 0 0 -0.8359 6.7741 -0.0798 H 0 0 0 0 0 0 0.3008 5.0456 -0.0747 C 0 0 0 0 0 0 1.4572 5.7189 -0.0041 N 0 0 0 0 0 0 -1.2590 1.5892 -0.0894 C 0 0 0 0 0 0 -0.6571 0.8644 0.6926 O 0 0 0 0 0 0 -2.1414 1.0819 -0.9380 N 0 0 0 0 0 0 1.7297 1.6952 -0.3637 N 0 0 0 0 0 0 6.3392 5.0958 -0.0489 H 0 0 0 0 0 0 5.2547 3.9366 0.7324 H 0 0 0 0 0 0 5.2352 4.1200 -1.0287 H 0 0 0 0 0 0 -3.1991 3.3596 -0.2408 H 0 0 0 0 0 0 -2.3033 0.0880 -0.9171 H 0 0 0 0 0 0 -2.5995 1.6796 -1.6058 H 0 0 0 0 0 0 2.6553 1.3780 -0.1279 H 0 0 0 0 0 0 0.9811 1.1158 0.0167 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 14 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 13 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 23 1 0 0 0 17 24 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 M END > ZINC01560461 > -189.795 > 0.000129865 > 1 > ZINC01560461-670 $$$$ ZINC01560461 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 5.3039 4.6397 -0.1429 C 0 0 0 0 0 0 4.0337 5.9343 -0.0591 S 0 0 0 0 0 0 2.5191 4.9900 -0.0878 C 0 0 0 0 0 0 2.6251 3.6734 -0.0987 N 0 0 0 0 0 0 1.4853 2.9942 -0.1145 C 0 0 0 0 0 0 0.2216 3.6401 -0.1250 C 0 0 0 0 0 0 -1.0552 3.0087 -0.1572 C 0 0 0 0 0 0 -2.2109 3.8084 -0.1955 C 0 0 0 0 0 0 -2.0571 5.1918 -0.1814 C 0 0 0 0 0 0 -3.1612 5.9880 -0.2002 O 0 0 0 0 0 0 -0.8611 5.7822 -0.1494 N 0 0 0 0 0 0 -3.9569 5.5533 0.0544 H 0 0 0 0 0 0 0.2599 5.0374 -0.1208 C 0 0 0 0 0 0 1.4171 5.7069 -0.0968 N 0 0 0 0 0 0 -1.2605 1.5291 -0.1547 C 0 0 0 0 0 0 -0.7771 0.7919 0.6957 O 0 0 0 0 0 0 -2.0027 1.0787 -1.1531 N 0 0 0 0 0 0 1.7014 1.6769 -0.1493 N 0 0 0 0 0 0 6.2965 5.0881 -0.1468 H 0 0 0 0 0 0 5.2275 3.9749 0.7176 H 0 0 0 0 0 0 5.1862 4.0496 -1.0519 H 0 0 0 0 0 0 -3.1918 3.3530 -0.2058 H 0 0 0 0 0 0 -2.1627 0.0879 -1.2258 H 0 0 0 0 0 0 -2.3249 1.7303 -1.8498 H 0 0 0 0 0 0 2.6419 1.3881 0.0699 H 0 0 0 0 0 0 0.9756 1.0849 0.2507 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 14 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 22 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 11 13 2 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 23 1 0 0 0 17 24 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 M END > ZINC01560461 > -241.506 > 9.76457e-05 > 1 > ZINC01560461-671 $$$$ ZINC01561562 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.2398 0.2423 -0.0314 C 0 0 0 0 0 0 0.9559 1.3296 0.5169 C 0 0 0 0 0 0 2.3563 1.4018 0.3745 C 0 0 0 0 0 0 3.0186 0.3531 -0.3321 C 0 0 0 0 0 0 2.3143 -0.7307 -0.8832 C 0 0 0 0 0 0 0.9154 -0.7820 -0.7280 C 0 0 0 0 0 0 0.0280 -2.1010 -1.3923 Cl 0 0 0 0 0 0 4.3514 0.7222 -0.2916 N 0 0 0 0 0 0 5.1718 0.2954 -0.7223 H 0 0 0 0 0 0 4.4238 1.8780 0.3808 C 0 0 0 0 0 0 3.2551 2.3600 0.8150 N 0 0 0 0 0 0 5.7225 2.5936 0.6201 C 0 0 1 0 0 0 6.3382 1.9897 1.2890 H 0 0 0 0 0 0 6.5034 2.9370 -0.6840 C 0 0 2 0 0 0 5.7935 3.1034 -1.4968 H 0 0 0 0 0 0 7.5819 1.8893 -1.0960 C 0 0 2 0 0 0 8.3186 1.7983 -0.2949 H 0 0 0 0 0 0 8.3105 2.2607 -2.4203 C 0 0 2 0 0 0 7.5715 2.4481 -3.2023 H 0 0 0 0 0 0 9.3272 1.2114 -2.9081 C 0 0 0 0 0 0 10.0261 1.7910 -3.9833 O 0 0 0 0 0 0 9.0679 3.4421 -2.2283 O 0 0 0 0 0 0 6.9720 0.6173 -1.2575 O 0 0 0 0 0 0 7.1392 4.1794 -0.4305 O 0 0 0 0 0 0 5.4083 3.8014 1.2952 O 0 0 0 0 0 0 -0.8343 0.1901 0.0795 H 0 0 0 0 0 0 0.4400 2.1143 1.0475 H 0 0 0 0 0 0 2.8252 -1.5161 -1.4172 H 0 0 0 0 0 0 10.0360 0.9573 -2.1183 H 0 0 0 0 0 0 8.8428 0.2918 -3.2377 H 0 0 0 0 0 0 10.1203 2.7048 -3.7217 H 0 0 0 0 0 0 8.5350 4.0150 -1.6711 H 0 0 0 0 0 0 7.6542 -0.0073 -1.4709 H 0 0 0 0 0 0 6.6326 4.5142 0.3173 H 0 0 0 0 0 0 4.4615 3.7093 1.4268 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 M END > ZINC01561562 > 12_S_25_14_10_13 > 14_R_24_16_12_15 > 16_S_23_14_18_17 > 18_S_22_16_20_19 > 1.32656 > 0.000133365 > 1 > 12_S_25_14_10_13 > 14_R_24_16_12_15 > 16_S_23_14_18_17 > 18_S_22_16_20_19 > 12_S_25_14_10_13 > 14_R_24_16_12_15 > 16_S_23_14_18_17 > 18_S_22_16_20_19 > ZINC01561562-672 $$$$ ZINC01561562 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.2715 0.0458 -0.3098 C 0 0 0 0 0 0 0.8693 1.2296 0.1688 C 0 0 0 0 0 0 2.2714 1.3169 0.1861 C 0 0 0 0 0 0 3.1028 0.2462 -0.2604 C 0 0 0 0 0 0 2.4803 -0.9255 -0.7344 C 0 0 0 0 0 0 1.0741 -1.0245 -0.7588 C 0 0 0 0 0 0 0.3293 -2.4655 -1.3415 Cl 0 0 0 0 0 0 4.4500 0.5658 -0.1433 N 0 0 0 0 0 0 3.0521 3.1937 1.0033 H 0 0 0 0 0 0 4.4070 1.8004 0.3601 C 0 0 0 0 0 0 3.1747 2.2853 0.5736 N 0 0 0 0 0 0 5.6013 2.6310 0.7336 C 0 0 1 0 0 0 6.2352 2.0411 1.3979 H 0 0 0 0 0 0 6.4428 3.1499 -0.4660 C 0 0 2 0 0 0 5.7937 3.6396 -1.1946 H 0 0 0 0 0 0 7.3082 2.0683 -1.1862 C 0 0 2 0 0 0 7.8487 1.4775 -0.4444 H 0 0 0 0 0 0 8.3128 2.6496 -2.2180 C 0 0 2 0 0 0 7.7853 3.2570 -2.9563 H 0 0 0 0 0 0 9.1583 1.5863 -2.9464 C 0 0 0 0 0 0 10.2506 2.2301 -3.5973 O 0 0 0 0 0 0 9.2870 3.4589 -1.5962 O 0 0 0 0 0 0 6.4770 1.2017 -1.9317 O 0 0 0 0 0 0 7.2956 4.1534 0.0836 O 0 0 0 0 0 0 5.2064 3.7968 1.4353 O 0 0 0 0 0 0 -0.8054 -0.0496 -0.3354 H 0 0 0 0 0 0 0.2597 2.0506 0.5140 H 0 0 0 0 0 0 3.0856 -1.7484 -1.0776 H 0 0 0 0 0 0 9.5452 0.8484 -2.2414 H 0 0 0 0 0 0 8.5487 1.0468 -3.6737 H 0 0 0 0 0 0 10.6975 1.5909 -4.1357 H 0 0 0 0 0 0 10.0172 3.3916 -2.2159 H 0 0 0 0 0 0 5.8060 0.8289 -1.3524 H 0 0 0 0 0 0 8.1043 4.1355 -0.4412 H 0 0 0 0 0 0 5.9599 4.3686 1.2827 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 M END > ZINC01561562 > 12_S_25_14_10_13 > 14_R_24_16_12_15 > 16_S_23_14_18_17 > 18_S_22_16_20_19 > -5.17767 > 0.000101 > 1 > 12_S_25_14_10_13 > 14_R_24_16_12_15 > 16_S_23_14_18_17 > 18_S_22_16_20_19 > 12_S_25_14_10_13 > 14_R_24_16_12_15 > 16_S_23_14_18_17 > 18_S_22_16_20_19 > ZINC01561562-673 $$$$ ZINC01561900 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.5106 -0.7741 -0.2653 C 0 0 0 0 0 0 0.0553 -0.3335 -0.3445 C 0 0 0 0 0 0 -0.8167 -1.1750 -0.5468 O 0 0 0 0 0 0 -0.1644 0.9846 -0.2117 N 0 0 0 0 0 0 -1.4002 1.6819 -0.2000 C 0 0 0 0 0 0 -1.3798 3.0440 -0.5722 C 0 0 0 0 0 0 -2.5598 3.8110 -0.5292 C 0 0 0 0 0 0 -3.7592 3.2241 -0.0865 C 0 0 0 0 0 0 -3.7934 1.8678 0.2881 C 0 0 0 0 0 0 -2.6158 1.0950 0.2305 C 0 0 0 0 0 0 -5.2539 4.2107 0.0155 S 0 0 0 0 0 0 -5.1189 5.4204 -0.8130 O 0 0 0 0 0 0 -6.4162 3.3223 -0.1547 O 0 0 0 0 0 0 -5.3221 4.7206 1.6567 N 0 0 0 0 0 0 -4.3318 5.0303 2.4978 C 0 0 0 0 0 0 -3.1253 5.4671 2.1246 N 0 5 0 0 0 0 -2.4931 5.6025 3.2997 N 0 0 0 0 0 0 -3.3197 5.2667 4.3052 N 0 0 0 0 0 0 -4.5132 4.9000 3.8135 N 0 0 0 0 0 0 1.9502 -0.4706 0.6848 H 0 0 0 0 0 0 1.5823 -1.8594 -0.3416 H 0 0 0 0 0 0 2.0874 -0.3359 -1.0794 H 0 0 0 0 0 0 0.6545 1.5650 -0.1315 H 0 0 0 0 0 0 -0.4617 3.5224 -0.8782 H 0 0 0 0 0 0 -2.5503 4.8615 -0.7819 H 0 0 0 0 0 0 -4.7205 1.4367 0.6350 H 0 0 0 0 0 0 -2.6578 0.0636 0.5474 H 0 0 0 0 0 0 -6.1384 4.4297 2.1564 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 M CHG 1 16 -1 M END > ZINC01561900 > -46.5292 > 6.96437e-05 > 1 > ZINC01561900-674 $$$$ ZINC01562170 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -2.4330 -0.5206 0.0927 C 0 0 0 0 0 0 -3.6362 -1.2355 -0.0753 C 0 0 0 0 0 0 -4.8728 -0.5515 -0.1409 C 0 0 0 0 0 0 -4.8820 0.8571 -0.0544 C 0 0 0 0 0 0 -3.6795 1.5715 0.1148 C 0 0 0 0 0 0 -2.4447 0.8913 0.1798 C 0 0 0 0 0 0 -1.1747 1.6698 0.3746 C 0 0 0 0 0 0 -1.1668 2.7422 0.9760 O 0 0 0 0 0 0 -0.0859 1.1482 -0.1958 N 0 0 0 0 0 0 1.2503 1.7181 -0.1617 C 0 0 0 0 0 0 2.2718 0.5821 -0.0317 C 0 0 0 0 0 0 1.9902 -0.4159 -0.9994 O 0 0 0 0 0 0 -6.1641 -1.2943 -0.3353 C 0 0 0 0 0 0 -7.1161 -0.7814 -0.9203 O 0 0 0 0 0 0 -6.2189 -2.5087 0.2172 N 0 0 0 0 0 0 -7.3569 -3.4114 0.1799 C 0 0 0 0 0 0 -6.8461 -4.8487 0.0243 C 0 0 0 0 0 0 -5.8259 -5.0906 0.9796 O 0 0 0 0 0 0 -1.5034 -1.0674 0.1579 H 0 0 0 0 0 0 -3.5989 -2.3122 -0.1572 H 0 0 0 0 0 0 -5.8194 1.3929 -0.1140 H 0 0 0 0 0 0 -3.7034 2.6500 0.1911 H 0 0 0 0 0 0 -0.1649 0.2799 -0.7050 H 0 0 0 0 0 0 1.4122 2.2730 -1.0866 H 0 0 0 0 0 0 1.3678 2.4266 0.6608 H 0 0 0 0 0 0 3.2843 0.9642 -0.1715 H 0 0 0 0 0 0 2.2267 0.1409 0.9655 H 0 0 0 0 0 0 2.6679 -1.0758 -0.9632 H 0 0 0 0 0 0 -5.4133 -2.8605 0.7139 H 0 0 0 0 0 0 -7.9139 -3.3030 1.1113 H 0 0 0 0 0 0 -8.0430 -3.1652 -0.6332 H 0 0 0 0 0 0 -7.6632 -5.5589 0.1611 H 0 0 0 0 0 0 -6.4456 -5.0046 -0.9789 H 0 0 0 0 0 0 -5.5690 -6.0003 0.9279 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC01562170 > -23.7904 > 0.000183691 > 1 > ZINC01562170-675 $$$$ ZINC01562639 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.9126 5.5749 -2.0337 C 0 0 0 0 0 0 4.2086 5.1773 -2.0353 C 0 0 0 0 0 0 4.5459 3.9155 -1.3853 C 0 0 0 0 0 0 3.6689 3.1496 -0.8269 N 0 0 0 0 0 0 2.3009 3.5340 -0.8436 N 0 0 0 0 0 0 1.8739 4.7655 -1.4052 C 0 0 0 0 0 0 0.6974 5.1171 -1.3547 O 0 0 0 0 0 0 1.3186 2.7139 -0.0292 C 0 0 1 0 0 0 0.3260 2.9561 -0.4139 H 0 0 0 0 0 0 1.5992 1.1953 -0.0754 C 0 0 1 0 0 0 2.4534 0.9610 -0.7101 H 0 0 0 0 0 0 1.8695 0.8708 1.3962 C 0 0 1 0 0 0 2.6181 0.0860 1.5152 H 0 0 0 0 0 0 2.3357 2.2126 1.9737 C 0 0 1 0 0 0 3.3618 2.3964 1.6531 H 0 0 0 0 0 0 1.4389 3.0992 1.3117 O 0 0 0 0 0 0 2.2488 2.3521 3.5046 C 0 0 0 0 0 0 3.1099 3.3853 3.9453 O 0 0 0 0 0 0 0.6525 0.4732 2.0269 O 0 0 0 0 0 0 0.4845 0.4274 -0.4793 O 0 0 0 0 0 0 5.1468 5.9450 -2.6132 O 0 0 0 0 0 0 2.6282 6.5071 -2.4987 H 0 0 0 0 0 0 5.6029 3.6481 -1.3980 H 0 0 0 0 0 0 1.2237 2.5482 3.8212 H 0 0 0 0 0 0 2.5632 1.4238 3.9837 H 0 0 0 0 0 0 2.9197 3.5760 4.8517 H 0 0 0 0 0 0 0.1011 1.2476 2.0499 H 0 0 0 0 0 0 0.1664 0.0453 0.3365 H 0 0 0 0 0 0 5.9913 5.5350 -2.4993 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 M END > ZINC01562639 > 8_R_16_5_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > 62.0376 > 0.000173594 > 1 > 8_R_16_5_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > 8_R_16_5_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > ZINC01562639-676 $$$$ ZINC01562957 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.9580 3.0952 -0.6074 C 0 0 0 0 0 0 -1.0858 4.1255 -0.6784 C 0 0 0 0 0 0 0.2316 4.0278 -0.2468 N 0 0 0 0 0 0 0.6860 2.8170 0.3142 C 0 0 0 0 0 0 1.8221 2.6744 0.7437 O 0 0 0 0 0 0 -0.1908 1.7790 0.3820 N 0 0 0 0 0 0 0.2389 0.9565 0.7907 H 0 0 0 0 0 0 -1.4667 1.8551 -0.0470 C 0 0 0 0 0 0 -1.9639 -0.0906 0.4284 H 0 0 0 0 0 0 1.1405 5.1901 -0.3795 C 0 0 2 0 0 0 2.1719 4.8355 -0.3109 H 0 0 0 0 0 0 0.9219 6.2325 0.7272 C 0 0 0 0 0 0 -0.0505 7.2583 0.1420 C 0 0 2 0 0 0 -1.0535 6.8534 0.2828 H 0 0 0 0 0 0 0.2864 7.3000 -1.3603 C 0 0 1 0 0 0 0.9339 8.1519 -1.5797 H 0 0 0 0 0 0 0.9801 5.9660 -1.7083 C 0 0 1 0 0 0 0.4382 5.3969 -2.4654 H 0 0 0 0 0 0 2.2552 6.2377 -2.2398 O 0 0 0 0 0 0 -0.9137 7.4318 -2.0882 O 0 0 0 0 0 0 0.0080 8.6347 0.8252 C 0 0 0 0 0 0 -1.0091 9.4532 0.2799 O 0 0 0 0 0 0 -2.9666 3.2416 -0.9697 H 0 0 0 0 0 0 -1.4481 5.0525 -1.0987 H 0 0 0 0 0 0 0.5715 5.8007 1.6651 H 0 0 0 0 0 0 1.8764 6.7193 0.9357 H 0 0 0 0 0 0 2.1418 6.7380 -3.0362 H 0 0 0 0 0 0 -1.3094 8.2480 -1.7959 H 0 0 0 0 0 0 -0.1507 8.5352 1.9002 H 0 0 0 0 0 0 0.9821 9.1063 0.6828 H 0 0 0 0 0 0 -0.9908 10.2973 0.7134 H 0 0 0 0 0 0 -2.2828 0.7890 0.0459 N 0 3 0 0 0 0 -3.2381 0.8520 -0.2808 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 32 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC01562957 > 10_R_3_17_12_11 > 13_S_15_21_12_14 > 15_S_20_17_13_16 > 17_S_19_15_10_18 > 11.6766 > 9.29553e-05 > 1 > 10_R_3_17_12_11 > 13_S_15_21_12_14 > 15_S_20_17_13_16 > 17_S_19_15_10_18 > 10_R_3_17_12_11 > 13_S_15_21_12_14 > 15_S_20_17_13_16 > 17_S_19_15_10_18 > ZINC01562957-677 $$$$ ZINC01563362 3D Structure written by MMmdl. 28 31 0 0 1 0 999 V2000 2.0825 3.6197 -1.0988 C 0 0 0 0 0 0 1.2300 2.8120 -0.1169 C 0 0 1 0 0 0 0.1785 2.9339 -0.3808 H 0 0 0 0 0 0 1.5950 1.3172 -0.0026 C 0 0 1 0 0 0 2.4590 1.0681 -0.6208 H 0 0 0 0 0 0 1.9154 1.1298 1.4784 C 0 0 1 0 0 0 2.7544 0.4514 1.6446 H 0 0 0 0 0 0 2.2591 2.5523 1.9166 C 0 0 2 0 0 0 2.1441 2.7452 2.9861 H 0 0 0 0 0 0 1.4196 3.3712 1.1758 O 0 0 0 0 0 0 3.6961 2.8658 1.5712 N 0 0 0 0 0 0 4.1344 3.3228 0.2947 C 0 0 0 0 0 0 3.5191 3.6110 -0.8593 N 0 0 0 0 0 0 4.4225 4.0147 -1.8188 N 0 0 0 0 0 0 5.6355 3.9717 -1.2951 N 0 0 0 0 0 0 5.4598 3.5509 0.0130 C 0 0 0 0 0 0 6.4682 3.3249 1.0888 C 0 0 0 0 0 0 7.6720 3.5214 0.9402 O 0 0 0 0 0 0 5.9705 2.8688 2.2540 N 0 0 0 0 0 0 6.6463 2.6930 2.9771 H 0 0 0 0 0 0 4.6815 2.6088 2.5630 C 0 0 0 0 0 0 4.3849 2.1464 3.6596 O 0 0 0 0 0 0 0.7805 0.6438 2.1806 O 0 0 0 0 0 0 0.5157 0.4673 -0.3246 O 0 0 0 0 0 0 1.9091 3.2467 -2.1091 H 0 0 0 0 0 0 1.7539 4.6592 -1.0941 H 0 0 0 0 0 0 0.1649 1.3640 2.2431 H 0 0 0 0 0 0 0.2677 0.0868 0.5166 H 0 0 0 0 0 0 1 13 1 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 27 1 0 0 0 24 28 1 0 0 0 M END > ZINC01563362 > 2_S_10_4_1_3 > 4_S_24_6_2_5 > 6_S_23_8_4_7 > 8_S_10_11_6_9 > 26.9151 > 0.00010609 > 1 > 2_S_10_4_1_3 > 4_S_24_6_2_5 > 6_S_23_8_4_7 > 8_S_10_11_6_9 > 2_S_10_4_1_3 > 4_S_24_6_2_5 > 6_S_23_8_4_7 > 8_S_10_11_6_9 > ZINC01563362-678 $$$$ ZINC01563755 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 0.0985 0.9558 0.4887 C 0 0 0 0 0 0 -1.1866 1.5335 0.4199 C 0 0 0 0 0 0 -1.3220 2.9151 0.1722 C 0 0 0 0 0 0 -0.1891 3.7269 -0.0184 C 0 0 0 0 0 0 1.0881 3.1411 0.0433 C 0 0 0 0 0 0 1.2399 1.7630 0.2999 C 0 0 0 0 0 0 2.5368 4.1578 -0.2130 S 0 0 0 0 0 0 2.1572 5.5693 -0.0581 O 0 0 0 0 0 0 3.6705 3.5888 0.5274 O 0 0 0 0 0 0 2.8689 3.9313 -1.8788 N 0 0 1 0 0 0 2.0092 4.4461 -2.8770 N 0 0 0 0 0 0 -2.9553 3.6375 0.0591 S 0 0 0 0 0 0 -3.8995 2.5943 -0.3661 O 0 0 0 0 0 0 -3.2066 4.4445 1.2592 O 0 0 0 0 0 0 -2.8232 4.7319 -1.2557 N 0 0 1 0 0 0 -2.6569 4.2705 -2.5819 N 0 0 0 0 0 0 0.2081 -0.1020 0.6819 H 0 0 0 0 0 0 -2.0715 0.9271 0.5556 H 0 0 0 0 0 0 -0.2986 4.7830 -0.2160 H 0 0 0 0 0 0 2.2320 1.3360 0.3463 H 0 0 0 0 0 0 3.8431 4.1764 -2.0564 H 0 0 0 0 0 0 1.4145 5.1701 -2.4713 H 0 0 0 0 0 0 2.5468 4.8722 -3.6300 H 0 0 0 0 0 0 -3.5733 5.4201 -1.1861 H 0 0 0 0 0 0 -2.9085 3.2820 -2.6285 H 0 0 0 0 0 0 -3.2725 4.7757 -3.2173 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 M END > ZINC01563755 > 1.77448 > 8.21517e-05 > 1 > 10_R_7_11_21 > 15_R_12_16_24 > 10_R_7_11_21 > 15_R_12_16_24 > ZINC01563755-679 $$$$ ZINC01564768 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -4.8141 9.5659 2.9745 C 0 0 0 0 0 0 -4.3784 8.2354 2.8045 O 0 0 0 0 0 0 -5.4512 7.1201 2.3350 P 0 0 1 0 0 0 -6.7550 7.1077 3.0468 O 0 0 0 0 0 0 -5.5458 7.3530 0.7415 O 0 0 0 0 0 0 -6.1805 6.3406 -0.0050 C 0 0 0 0 0 0 -5.4763 4.9887 0.2074 C 0 0 2 0 0 0 -6.1176 4.1989 -0.1897 H 0 0 0 0 0 0 -5.0817 4.6319 1.6539 C 0 0 2 0 0 0 -5.9154 4.1871 2.1997 H 0 0 0 0 0 0 -4.6100 5.7467 2.3860 O 0 0 0 0 0 0 -3.9050 3.6780 1.4704 C 0 0 2 0 0 0 -3.0504 4.0108 2.0633 H 0 0 0 0 0 0 -3.5934 3.7902 -0.0334 C 0 0 1 0 0 0 -3.8606 2.9052 -0.6158 H 0 0 0 0 0 0 -4.2514 4.9220 -0.5027 O 0 0 0 0 0 0 -2.1371 3.9675 -0.2386 N 0 0 0 0 0 0 -1.4412 5.0348 -0.7661 C 0 0 0 0 0 0 -0.1428 4.8759 -0.8257 N 0 0 0 0 0 0 0.0578 3.6064 -0.2967 C 0 0 0 0 0 0 -1.1839 3.0293 0.0735 C 0 0 0 0 0 0 -1.3773 1.7987 0.6314 N 0 0 0 0 0 0 -0.2132 1.1577 0.7944 C 0 0 0 0 0 0 1.0214 1.5761 0.4913 N 0 0 0 0 0 0 1.1939 2.7980 -0.0556 C 0 0 0 0 0 0 2.4374 3.1890 -0.3442 N 0 0 0 0 0 0 -4.2466 2.3584 1.8413 O 0 0 0 0 0 0 -5.2190 9.9577 2.0408 H 0 0 0 0 0 0 -5.5922 9.6175 3.7374 H 0 0 0 0 0 0 -3.9823 10.1973 3.2847 H 0 0 0 0 0 0 -7.2191 6.2748 0.3239 H 0 0 0 0 0 0 -6.1942 6.6110 -1.0604 H 0 0 0 0 0 0 -1.9311 5.9391 -1.1054 H 0 0 0 0 0 0 -0.2721 0.1687 1.2290 H 0 0 0 0 0 0 3.2122 2.5773 -0.1478 H 0 0 0 0 0 0 2.5662 4.1054 -0.7478 H 0 0 0 0 0 0 -3.4598 1.8370 1.7130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 34 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 35 1 0 0 0 26 36 1 0 0 0 27 37 1 0 0 0 M END > ZINC01564768 > 3_S_11_5_2_4 > 7_R_16_9_6_8 > 9_S_11_12_7_10 > 12_R_27_14_9_13 > 14_R_16_17_12_15 > -64.393 > 7.93544e-05 > 1 > 3_S_11_5_2_4 > 7_R_16_9_6_8 > 9_S_11_12_7_10 > 12_R_27_14_9_13 > 14_R_16_17_12_15 > 3_S_11_5_2_4 > 7_R_16_9_6_8 > 9_S_11_12_7_10 > 12_R_27_14_9_13 > 14_R_16_17_12_15 > ZINC01564768-680 $$$$ ZINC01565124 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.0752 1.8577 0.1984 C 0 0 0 0 0 0 -0.0697 1.1488 0.3427 C 0 0 0 0 0 0 -1.2972 1.5973 -0.1286 N 0 0 0 0 0 0 -1.3760 2.8440 -0.7736 C 0 0 0 0 0 0 -2.4379 3.3068 -1.1807 O 0 0 0 0 0 0 -0.1964 3.5597 -0.9167 N 0 0 0 0 0 0 -0.2438 4.4507 -1.3837 H 0 0 0 0 0 0 1.0582 3.1524 -0.4719 C 0 0 0 0 0 0 2.0339 3.8753 -0.6550 O 0 0 0 0 0 0 -2.5542 0.7799 0.0331 C 0 0 2 0 0 0 -3.1815 0.9533 -0.8468 H 0 0 0 0 0 0 -3.2290 1.0562 1.3721 C 0 0 2 0 0 0 -2.4439 1.2040 2.1158 H 0 0 0 0 0 0 -3.9477 -0.2679 1.6411 C 0 0 1 0 0 0 -5.0164 -0.1894 1.4329 H 0 0 0 0 0 0 -3.3201 -1.2624 0.6307 C 0 0 1 0 0 0 -4.0435 -1.4357 -0.1690 H 0 0 0 0 0 0 -2.2092 -0.5601 0.0829 O 0 0 0 0 0 0 -2.8479 -2.6101 1.2045 C 0 0 0 0 0 0 -2.6570 -3.5367 0.1509 O 0 0 0 0 0 0 -3.7850 -0.6420 3.0017 O 0 0 0 0 0 0 -4.1327 2.2988 1.2988 C 0 0 0 0 0 0 -5.0387 2.4189 2.4782 N 0 3 0 0 0 0 -4.5743 2.1696 3.5855 O 0 0 0 0 0 0 -6.2054 2.7169 2.2623 O 0 5 0 0 0 0 2.0095 1.4698 0.5775 H 0 0 0 0 0 0 -0.0089 0.1955 0.8487 H 0 0 0 0 0 0 -1.9329 -2.4854 1.7852 H 0 0 0 0 0 0 -3.6036 -3.0212 1.8754 H 0 0 0 0 0 0 -2.2780 -4.3261 0.5073 H 0 0 0 0 0 0 -4.1364 0.0404 3.5644 H 0 0 0 0 0 0 -3.5530 3.2211 1.2749 H 0 0 0 0 0 0 -4.7802 2.2774 0.4217 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01565124 > 10_S_18_3_12_11 > 12_S_10_14_22_13 > 14_S_21_16_12_15 > 16_S_18_14_19_17 > -27.302 > 8.98747e-05 > 1 > 10_S_18_3_12_11 > 12_S_10_14_22_13 > 14_S_21_16_12_15 > 16_S_18_14_19_17 > 10_S_18_3_12_11 > 12_S_10_14_22_13 > 14_S_21_16_12_15 > 16_S_18_14_19_17 > ZINC01565124-681 $$$$ ZINC01565211 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 5.4751 1.3233 1.4333 C 0 0 0 0 0 0 4.1591 0.5675 1.2432 C 0 0 0 0 0 0 3.4979 1.1019 0.1065 O 0 0 0 0 0 0 2.1796 0.8102 0.0155 C 0 0 0 0 0 0 1.4639 -0.3593 0.1065 C 0 0 0 0 0 0 0.0806 -0.0274 -0.0558 C 0 0 0 0 0 0 -1.1588 -0.6976 -0.0763 C 0 0 0 0 0 0 -2.2842 0.0007 -0.2638 N 0 0 0 0 0 0 -2.2179 1.3189 -0.4277 C 0 0 0 0 0 0 -1.1362 2.0965 -0.4422 N 0 0 0 0 0 0 0.0073 1.3752 -0.2438 C 0 0 0 0 0 0 1.2998 1.8722 -0.1971 N 0 0 0 0 0 0 1.6827 3.3179 -0.3075 C 0 0 1 0 0 0 2.7667 3.3610 -0.1969 H 0 0 0 0 0 0 1.1869 3.9513 -1.6235 C 0 0 1 0 0 0 0.6126 3.2443 -2.2244 H 0 0 0 0 0 0 0.3443 5.1320 -1.1344 C 0 0 2 0 0 0 0.5021 6.0417 -1.7155 H 0 0 0 0 0 0 0.8026 5.3256 0.3198 C 0 0 2 0 0 0 1.7421 5.8825 0.3115 H 0 0 0 0 0 0 1.0659 3.9953 0.7404 O 0 0 0 0 0 0 -0.2124 6.0135 1.2491 C 0 0 0 0 0 0 0.4412 6.5249 2.3968 O 0 0 0 0 0 0 -1.0287 4.8012 -1.2143 O 0 0 0 0 0 0 2.2602 4.4318 -2.4032 O 0 0 0 0 0 0 -1.3103 -2.0151 0.0793 N 0 0 0 0 0 0 1.8814 -1.6999 0.3073 C 0 0 0 0 0 0 2.1801 -2.8030 0.4766 N 0 0 0 0 0 0 6.0230 0.9426 2.2954 H 0 0 0 0 0 0 6.1154 1.2199 0.5570 H 0 0 0 0 0 0 5.2952 2.3866 1.5935 H 0 0 0 0 0 0 3.5412 0.6695 2.1377 H 0 0 0 0 0 0 4.3615 -0.4940 1.0966 H 0 0 0 0 0 0 -3.1623 1.8223 -0.5755 H 0 0 0 0 0 0 -0.6854 6.8479 0.7296 H 0 0 0 0 0 0 -1.0055 5.3210 1.5346 H 0 0 0 0 0 0 -0.2123 6.8445 3.0000 H 0 0 0 0 0 0 -1.1319 3.9251 -0.8325 H 0 0 0 0 0 0 1.9030 4.8152 -3.1910 H 0 0 0 0 0 0 -0.5335 -2.6436 0.2326 H 0 0 0 0 0 0 -2.2346 -2.4187 0.0575 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 3 0 0 0 M END > ZINC01565211 > 13_R_21_12_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_R_21_17_22_20 > -58.5333 > 0.000119506 > 1 > 13_R_21_12_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_R_21_17_22_20 > 13_R_21_12_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_R_21_17_22_20 > ZINC01565211-682 $$$$ ZINC01565267 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.7968 -3.9138 0.0420 C 0 0 0 0 0 0 -3.0464 -4.0608 -0.4141 N 0 0 0 0 0 0 -3.7307 -2.9746 -0.8305 C 0 0 0 0 0 0 -3.1064 -1.7061 -0.7728 C 0 0 0 0 0 0 -1.7801 -1.7065 -0.2683 C 0 0 0 0 0 0 -1.0739 -2.7938 0.1565 N 0 0 0 0 0 0 -1.3690 -0.3960 -0.3049 N 0 0 0 0 0 0 -2.4448 0.3079 -0.8046 C 0 0 0 0 0 0 -3.4966 -0.4136 -1.1015 N 0 0 0 0 0 0 -0.0407 0.1018 0.1358 C 0 0 1 0 0 0 0.0641 -0.2134 1.1771 H 0 0 0 0 0 0 1.0815 -0.3917 -0.7695 C 0 0 2 0 0 0 1.3296 -1.4314 -0.5544 H 0 0 0 0 0 0 2.1582 0.6306 -0.4516 C 0 0 1 0 0 0 2.8024 0.8118 -1.3131 H 0 0 0 0 0 0 1.3570 1.8930 -0.0344 C 0 0 2 0 0 0 1.6789 2.2353 0.9512 H 0 0 0 0 0 0 -0.0114 1.4816 0.0178 O 0 0 0 0 0 0 1.4517 3.0385 -1.0590 C 0 0 0 0 0 0 1.0133 4.2529 -0.4792 O 0 0 0 0 0 0 2.9714 0.1665 0.6136 O 0 0 0 0 0 0 0.6057 -0.2265 -2.7042 Br 0 0 0 0 0 0 -4.9761 -3.1493 -1.2794 N 0 0 0 0 0 0 -1.3091 -4.8247 0.3606 H 0 0 0 0 0 0 -2.4173 1.3810 -0.9434 H 0 0 0 0 0 0 2.4865 3.1785 -1.3738 H 0 0 0 0 0 0 0.8690 2.8094 -1.9525 H 0 0 0 0 0 0 0.9407 4.9109 -1.1542 H 0 0 0 0 0 0 3.5834 -0.4749 0.2820 H 0 0 0 0 0 0 -5.4847 -2.3349 -1.5911 H 0 0 0 0 0 0 -5.3756 -4.0725 -1.3003 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 23 30 1 0 0 0 23 31 1 0 0 0 M END > ZINC01565267 > 10_R_18_7_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 23.5384 > 0.000149928 > 1 > 10_R_18_7_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 10_R_18_7_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > ZINC01565267-683 $$$$ ZINC01565754 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 0.3386 0.4316 -1.0556 C 0 0 0 0 0 0 0.2795 1.7212 -0.5905 C 0 0 0 0 0 0 1.5127 1.9918 0.0905 C 0 0 0 0 0 0 2.1287 3.0606 0.7735 C 0 0 0 0 0 0 3.3593 2.9025 1.2779 N 0 0 0 0 0 0 3.9778 1.7330 1.1285 C 0 0 0 0 0 0 3.5360 0.6316 0.5266 N 0 0 0 0 0 0 2.2894 0.8090 0.0161 C 0 0 0 0 0 0 1.5428 -0.1428 -0.6582 N 0 0 0 0 0 0 2.0055 -1.5274 -0.9706 C 0 0 1 0 0 0 2.8916 -1.4032 -1.5958 H 0 0 0 0 0 0 2.2616 -2.3108 0.2880 C 0 0 1 0 0 0 2.2972 -1.8240 1.2609 H 0 0 0 0 0 0 1.5777 -3.6029 0.1209 C 0 0 2 0 0 0 1.0991 -4.0843 0.9712 H 0 0 0 0 0 0 3.0125 -3.5260 0.1643 O 0 0 0 0 0 0 0.9028 -3.5806 -1.2314 C 0 0 2 0 0 0 1.4775 -4.2020 -1.9201 H 0 0 0 0 0 0 0.9559 -2.1983 -1.6192 O 0 0 0 0 0 0 -0.5708 -4.0143 -1.1663 C 0 0 0 0 0 0 -1.0643 -4.2663 -2.4677 O 0 0 0 0 0 0 1.5607 4.2496 0.9672 N 0 0 0 0 0 0 -0.7820 2.7297 -0.7784 C 0 0 0 0 0 0 -0.5682 3.9301 -0.8815 O 0 0 0 0 0 0 -2.0107 2.2408 -0.7696 N 0 0 0 0 0 0 -0.3708 -0.1293 -1.6486 H 0 0 0 0 0 0 4.9668 1.6684 1.5580 H 0 0 0 0 0 0 -0.6614 -4.9375 -0.5920 H 0 0 0 0 0 0 -1.1783 -3.2591 -0.6661 H 0 0 0 0 0 0 -1.9674 -4.5395 -2.4130 H 0 0 0 0 0 0 2.1673 5.0176 1.2022 H 0 0 0 0 0 0 0.7759 4.4678 0.3549 H 0 0 0 0 0 0 -2.1668 1.2598 -0.6212 H 0 0 0 0 0 0 -2.7722 2.8925 -0.8689 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 33 1 0 0 0 25 34 1 0 0 0 M END > ZINC01565754 > 10_R_19_9_12_11 > 12_R_16_10_14_13 > 14_R_16_12_17_15 > 17_R_19_14_20_18 > -94.4615 > 0.000153758 > 1 > 10_R_19_9_12_11 > 12_R_16_10_14_13 > 14_R_16_12_17_15 > 17_R_19_14_20_18 > 10_R_19_9_12_11 > 12_R_16_10_14_13 > 14_R_16_12_17_15 > 17_R_19_14_20_18 > ZINC01565754-684 $$$$ ZINC01565916 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 4.7667 4.1874 -2.9755 C 0 0 0 0 0 0 4.2346 4.4672 -1.5642 C 0 0 2 0 0 0 3.9960 5.5303 -1.4984 H 0 0 0 0 0 0 5.2265 4.1020 -0.4458 C 0 0 1 0 0 0 6.1182 4.7265 -0.5257 H 0 0 0 0 0 0 4.5875 4.2853 0.9394 C 0 0 1 0 0 0 4.5169 5.3490 1.1730 H 0 0 0 0 0 0 3.1886 3.6443 1.0463 C 0 0 1 0 0 0 2.6980 4.0487 1.9330 H 0 0 0 0 0 0 2.3222 3.9948 -0.2001 C 0 0 1 0 0 0 2.0625 5.0568 -0.2100 H 0 0 0 0 0 0 3.0424 3.7175 -1.3748 O 0 0 0 0 0 0 1.0720 3.2388 -0.1949 N 0 0 0 0 0 0 0.0939 3.5767 0.6990 C 0 0 0 0 0 0 0.1684 4.5377 1.4618 O 0 0 0 0 0 0 -0.9931 2.7785 0.6888 N 0 0 0 0 0 0 -1.7258 2.9953 1.3409 H 0 0 0 0 0 0 -1.1789 1.7113 -0.1140 C 0 0 0 0 0 0 -2.1972 1.0247 -0.0653 O 0 0 0 0 0 0 -0.0820 1.4198 -1.0760 C 0 0 0 0 0 0 0.9687 2.1750 -1.0907 N 0 0 0 0 0 0 3.3252 2.2502 1.2624 O 0 0 0 0 0 0 5.4628 3.6406 1.8490 O 0 0 0 0 0 0 5.6296 2.7494 -0.5805 O 0 0 0 0 0 0 4.0429 4.4947 -3.7303 H 0 0 0 0 0 0 5.6946 4.7283 -3.1608 H 0 0 0 0 0 0 4.9644 3.1256 -3.1252 H 0 0 0 0 0 0 -0.1733 0.5761 -1.7601 H 0 0 0 0 0 0 4.0173 2.1809 1.9109 H 0 0 0 0 0 0 5.9477 3.0356 1.2878 H 0 0 0 0 0 0 4.8194 2.2476 -0.6361 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 22 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 24 31 1 0 0 0 M END > ZINC01565916 > 2_R_12_4_1_3 > 4_S_24_6_2_5 > 6_S_23_8_4_7 > 8_S_22_10_6_9 > 10_R_12_13_8_11 > 18.581 > 0.00010535 > 1 > 2_R_12_4_1_3 > 4_S_24_6_2_5 > 6_S_23_8_4_7 > 8_S_22_10_6_9 > 10_R_12_13_8_11 > 2_R_12_4_1_3 > 4_S_24_6_2_5 > 6_S_23_8_4_7 > 8_S_22_10_6_9 > 10_R_12_13_8_11 > ZINC01565916-685 $$$$ ZINC01566227 3D Structure written by MMmdl. 30 33 0 0 1 0 999 V2000 0.4299 0.6584 1.9845 C 0 0 0 0 0 0 1.1841 -0.2601 1.3724 N 0 0 0 0 0 0 1.9693 0.1633 0.3813 C 0 0 0 0 0 0 1.9836 1.5056 0.0288 C 0 0 0 0 0 0 1.1715 2.3905 0.7166 C 0 0 0 0 0 0 0.3728 1.9659 1.7130 N 0 0 0 0 0 0 1.4254 3.6365 0.1127 N 0 0 0 0 0 0 2.3439 3.4744 -0.9339 C 0 0 0 0 0 0 2.7610 4.3558 -1.6763 O 0 0 0 0 0 0 2.6937 2.1860 -0.9620 N 0 0 0 0 0 0 3.3491 1.7669 -1.6011 H 0 0 0 0 0 0 0.7346 4.9372 0.3878 C 0 0 2 0 0 0 1.4184 5.7155 0.0430 H 0 0 0 0 0 0 0.3874 5.0610 1.8460 C 0 0 2 0 0 0 0.9934 4.5804 2.6119 H 0 0 0 0 0 0 -1.0745 5.1157 1.9311 C 0 0 1 0 0 0 -1.6081 4.6546 2.7598 H 0 0 0 0 0 0 -0.2756 6.2633 2.2651 O 0 0 0 0 0 0 -1.6249 5.0393 0.5287 C 0 0 1 0 0 0 -2.1918 5.9474 0.3178 H 0 0 0 0 0 0 -0.4757 4.9440 -0.3329 O 0 0 0 0 0 0 -2.4715 3.7837 0.2888 C 0 0 0 0 0 0 -3.0153 3.8704 -1.0096 O 0 0 0 0 0 0 2.7225 -0.7378 -0.2454 N 0 0 0 0 0 0 -0.2049 0.3064 2.7836 H 0 0 0 0 0 0 -1.8737 2.8773 0.3840 H 0 0 0 0 0 0 -3.2866 3.7182 1.0105 H 0 0 0 0 0 0 -2.3120 4.1486 -1.5829 H 0 0 0 0 0 0 2.5846 -1.7131 -0.0303 H 0 0 0 0 0 0 3.1932 -0.5168 -1.1063 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 22 27 1 0 0 0 23 28 1 0 0 0 24 29 1 0 0 0 24 30 1 0 0 0 M END > ZINC01566227 > 12_S_21_7_14_13 > 14_S_18_12_16_15 > 16_S_18_14_19_17 > 19_S_21_16_22_20 > -79.1327 > 8.61715e-05 > 1 > 12_S_21_7_14_13 > 14_S_18_12_16_15 > 16_S_18_14_19_17 > 19_S_21_16_22_20 > 12_S_21_7_14_13 > 14_S_18_12_16_15 > 16_S_18_14_19_17 > 19_S_21_16_22_20 > ZINC01566227-686 $$$$ ZINC01566260 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.5975 0.7287 -6.5988 C 0 0 0 0 0 0 0.8973 1.1319 -5.2344 N 0 0 0 0 0 0 0.3282 2.2602 -4.6309 C 0 0 0 0 0 0 -0.0561 3.3212 -5.3335 N 0 0 0 0 0 0 -0.5301 4.1860 -4.3606 C 0 0 0 0 0 0 -1.0838 5.5581 -4.4745 C 0 0 0 0 0 0 -1.2174 6.1716 -5.5301 O 0 0 0 0 0 0 -1.4375 6.0827 -3.2852 N 0 0 0 0 0 0 -1.8174 7.0132 -3.3084 H 0 0 0 0 0 0 -1.3055 5.4081 -2.0528 C 0 0 0 0 0 0 -0.8286 4.2005 -1.9103 N 0 0 0 0 0 0 -0.4490 3.6292 -3.1132 C 0 0 0 0 0 0 0.0880 2.3484 -3.2935 N 0 0 0 0 0 0 0.3347 1.2859 -2.2491 C 0 0 1 0 0 0 0.1421 0.3467 -2.7695 H 0 0 0 0 0 0 1.7558 1.3584 -1.6505 C 0 0 2 0 0 0 2.1986 0.3625 -1.7041 H 0 0 0 0 0 0 1.5081 1.7709 -0.2039 C 0 0 2 0 0 0 2.2101 1.2807 0.4728 H 0 0 0 0 0 0 0.0713 1.2831 0.0462 C 0 0 2 0 0 0 0.1088 0.2161 0.2756 H 0 0 0 0 0 0 -0.5817 1.4424 -1.2041 O 0 0 0 0 0 0 -0.7223 2.0326 1.1247 C 0 0 0 0 0 0 -1.9179 1.3258 1.3701 O 0 0 0 0 0 0 1.6729 3.1856 -0.0676 O 0 0 0 0 0 0 2.6102 2.3215 -2.2300 O 0 0 0 0 0 0 2.0526 0.5269 -4.7008 N 0 0 0 0 0 0 1.2162 1.2858 -7.3032 H 0 0 0 0 0 0 0.7707 -0.3377 -6.7461 H 0 0 0 0 0 0 -0.4472 0.9367 -6.8345 H 0 0 0 0 0 0 -1.6477 5.9993 -1.2020 H 0 0 0 0 0 0 -0.1547 2.0900 2.0538 H 0 0 0 0 0 0 -0.9487 3.0512 0.8066 H 0 0 0 0 0 0 -2.3341 1.1957 0.5274 H 0 0 0 0 0 0 1.4541 3.4333 0.8176 H 0 0 0 0 0 0 2.4547 3.0827 -1.6677 H 0 0 0 0 0 0 2.7666 0.4730 -5.4252 H 0 0 0 0 0 0 2.4251 1.1271 -3.9581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 12 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 27 37 1 0 0 0 27 38 1 0 0 0 M END > ZINC01566260 > 14_R_22_13_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_R_22_18_23_21 > 49.8512 > 6.23303e-05 > 1 > 14_R_22_13_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_R_22_18_23_21 > 14_R_22_13_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_R_22_18_23_21 > ZINC01566260-687 $$$$ ZINC01566260 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.5903 0.7240 -6.6490 C 0 0 0 0 0 0 0.9022 1.1230 -5.2855 N 0 0 0 0 0 0 0.3479 2.2555 -4.6782 C 0 0 0 0 0 0 -0.0516 3.3247 -5.3724 N 0 0 0 0 0 0 -0.4614 4.2174 -4.3876 C 0 0 0 0 0 0 -0.9841 5.6230 -4.4572 C 0 0 0 0 0 0 -1.1443 6.1666 -5.5484 O 0 0 0 0 0 0 -1.2647 6.2605 -3.2283 N 0 0 0 0 0 0 -0.4278 3.8456 -1.1097 H 0 0 0 0 0 0 -1.0706 5.6269 -2.1002 C 0 0 0 0 0 0 -0.5880 4.3265 -1.9960 N 0 0 0 0 0 0 -0.3039 3.6502 -3.1664 C 0 0 0 0 0 0 0.1777 2.3611 -3.3323 N 0 0 0 0 0 0 0.4447 1.3636 -2.2429 C 0 0 1 0 0 0 0.4025 0.3853 -2.7237 H 0 0 0 0 0 0 1.7718 1.6376 -1.5037 C 0 0 2 0 0 0 2.3783 0.7318 -1.5608 H 0 0 0 0 0 0 1.3060 1.8852 -0.0693 C 0 0 2 0 0 0 2.0061 1.4790 0.6627 H 0 0 0 0 0 0 -0.0452 1.1635 -0.0133 C 0 0 2 0 0 0 0.1353 0.0882 0.0535 H 0 0 0 0 0 0 -0.5767 1.4683 -1.2949 O 0 0 0 0 0 0 -0.9939 1.6150 1.1115 C 0 0 0 0 0 0 -1.9584 0.6110 1.3656 O 0 0 0 0 0 0 1.1591 3.2855 0.1554 O 0 0 0 0 0 0 2.5139 2.7520 -1.9770 O 0 0 0 0 0 0 2.0402 0.4876 -4.7456 N 0 0 0 0 0 0 1.2461 1.2351 -7.3547 H 0 0 0 0 0 0 0.6991 -0.3526 -6.7841 H 0 0 0 0 0 0 -0.4384 0.9904 -6.8968 H 0 0 0 0 0 0 -1.2840 6.1032 -1.1414 H 0 0 0 0 0 0 -0.4321 1.7826 2.0313 H 0 0 0 0 0 0 -1.4784 2.5575 0.8534 H 0 0 0 0 0 0 -2.6337 0.9687 1.9222 H 0 0 0 0 0 0 2.0380 3.6458 0.1514 H 0 0 0 0 0 0 1.9462 3.5089 -1.8993 H 0 0 0 0 0 0 2.5634 0.0358 -5.4942 H 0 0 0 0 0 0 2.6478 1.1914 -4.3230 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 12 2 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 27 37 1 0 0 0 27 38 1 0 0 0 M END > ZINC01566260 > 14_R_22_13_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_R_22_18_23_21 > 59.0739 > 0.000111817 > 1 > 14_R_22_13_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_R_22_18_23_21 > 14_R_22_13_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_R_22_18_23_21 > ZINC01566260-688 $$$$ ZINC01566260 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.4176 0.6346 -6.5278 C 0 0 0 0 0 0 0.8024 1.1143 -5.2100 N 0 0 0 0 0 0 0.2569 2.2499 -4.6106 C 0 0 0 0 0 0 -0.1581 3.2940 -5.3285 N 0 0 0 0 0 0 -0.5007 4.1800 -4.3290 C 0 0 0 0 0 0 -0.9785 5.4983 -4.3652 C 0 0 0 0 0 0 -1.1905 6.1076 -5.5618 O 0 0 0 0 0 0 -1.2135 6.1405 -3.2065 N 0 0 0 0 0 0 -0.9487 5.5013 -6.2482 H 0 0 0 0 0 0 -0.9817 5.5150 -2.0514 C 0 0 0 0 0 0 -0.5257 4.2737 -1.8510 N 0 0 0 0 0 0 -0.3055 3.6288 -3.0390 C 0 0 0 0 0 0 0.1314 2.3350 -3.2613 N 0 0 0 0 0 0 0.4325 1.2992 -2.2165 C 0 0 1 0 0 0 0.3384 0.3349 -2.7181 H 0 0 0 0 0 0 1.8172 1.5313 -1.5787 C 0 0 2 0 0 0 2.3798 0.5973 -1.6309 H 0 0 0 0 0 0 1.4722 1.8819 -0.1347 C 0 0 2 0 0 0 2.2167 1.5035 0.5676 H 0 0 0 0 0 0 0.1092 1.2051 0.0585 C 0 0 2 0 0 0 0.2719 0.1354 0.2077 H 0 0 0 0 0 0 -0.5213 1.3990 -1.2013 O 0 0 0 0 0 0 -0.7680 1.7698 1.1853 C 0 0 0 0 0 0 -1.8678 0.9029 1.3707 O 0 0 0 0 0 0 1.3866 3.2976 0.0025 O 0 0 0 0 0 0 2.5605 2.6012 -2.1335 O 0 0 0 0 0 0 2.0148 0.5776 -4.7323 N 0 0 0 0 0 0 0.9797 1.1576 -7.3021 H 0 0 0 0 0 0 0.5965 -0.4365 -6.6276 H 0 0 0 0 0 0 -0.6437 0.8165 -6.7026 H 0 0 0 0 0 0 -1.1873 6.0905 -1.1600 H 0 0 0 0 0 0 -0.2031 1.8259 2.1167 H 0 0 0 0 0 0 -1.1156 2.7773 0.9521 H 0 0 0 0 0 0 -2.3289 0.8521 0.5447 H 0 0 0 0 0 0 0.6406 3.5939 -0.5283 H 0 0 0 0 0 0 2.4924 3.2826 -1.4652 H 0 0 0 0 0 0 2.6671 0.4776 -5.5086 H 0 0 0 0 0 0 2.4290 1.2408 -4.0723 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 2 0 0 0 10 31 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 27 37 1 0 0 0 27 38 1 0 0 0 M END > ZINC01566260 > 14_R_22_13_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_R_22_18_23_21 > -39.2526 > 0.000166208 > 1 > 14_R_22_13_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_R_22_18_23_21 > 14_R_22_13_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_R_22_18_23_21 > ZINC01566260-689 $$$$ ZINC01566271 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -4.8354 -2.1327 -5.1192 C 0 0 0 0 0 0 -4.2301 -2.2509 -3.7178 C 0 0 0 0 0 0 -3.3591 -1.1459 -3.5058 O 0 0 0 0 0 0 -2.7179 -1.1040 -2.2923 C 0 0 0 0 0 0 -2.8317 -1.9154 -1.3228 N 0 0 0 0 0 0 -2.0067 -1.5354 -0.2750 C 0 0 0 0 0 0 -1.8615 -2.1550 0.7769 O 0 0 0 0 0 0 -1.3355 -0.3308 -0.5331 N 0 0 0 0 0 0 -1.6217 0.2687 -2.1014 S 0 0 0 0 0 0 -0.2116 0.1617 0.3451 C 0 0 2 0 0 0 -0.4146 -0.2361 1.3412 H 0 0 0 0 0 0 -0.0658 1.6977 0.3395 C 0 0 2 0 0 0 -0.7636 2.1494 -0.3648 H 0 0 0 0 0 0 1.3848 1.8777 -0.0950 C 0 0 1 0 0 0 2.0513 1.8769 0.7701 H 0 0 0 0 0 0 1.6507 0.6191 -0.9287 C 0 0 2 0 0 0 1.1906 0.7147 -1.9131 H 0 0 0 0 0 0 0.9795 -0.3679 -0.1528 O 0 0 0 0 0 0 3.1376 0.2530 -1.0546 C 0 0 0 0 0 0 3.3231 -0.6901 -2.0944 O 0 0 0 0 0 0 1.5267 3.0795 -0.8287 O 0 0 0 0 0 0 -0.2410 2.2751 1.6179 O 0 0 0 0 0 0 -5.4013 -1.2069 -5.2241 H 0 0 0 0 0 0 -4.0572 -2.1396 -5.8826 H 0 0 0 0 0 0 -5.5112 -2.9635 -5.3224 H 0 0 0 0 0 0 -3.6845 -3.1931 -3.6323 H 0 0 0 0 0 0 -5.0282 -2.2602 -2.9726 H 0 0 0 0 0 0 3.7175 1.1434 -1.3013 H 0 0 0 0 0 0 3.5225 -0.1358 -0.1111 H 0 0 0 0 0 0 4.2138 -1.0042 -2.0685 H 0 0 0 0 0 0 1.5106 3.8009 -0.2184 H 0 0 0 0 0 0 -0.4133 3.1973 1.5074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC01566271 > 10_S_18_8_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 22.0855 > 8.91366e-05 > 1 > 10_S_18_8_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 10_S_18_8_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > ZINC01566271-690 $$$$ ZINC01567929 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 0.2664 4.2677 -0.3687 C 0 0 0 0 0 0 0.9325 3.5072 0.5171 C 0 0 0 0 0 0 0.6625 2.1700 0.6891 O 0 0 0 0 0 0 -0.3060 1.5446 -0.0670 C 0 0 0 0 0 0 -1.0385 2.2301 -0.9810 C 0 0 0 0 0 0 -0.7800 3.6668 -1.1939 C 0 0 0 0 0 0 -1.3995 4.3414 -2.0149 O 0 0 0 0 0 0 -1.9951 1.6647 -1.7337 O 0 0 0 0 0 0 -0.4505 0.0576 0.3097 C 0 0 1 0 0 0 0.7628 -0.7701 -0.2187 C 0 0 2 0 0 0 0.9027 -0.5900 -1.2855 H 0 0 0 0 0 0 0.7316 -2.2814 0.0831 C 0 0 0 0 0 0 1.3802 -2.3997 1.4668 C 0 0 1 0 0 0 0.7144 -2.8262 2.2173 H 0 0 0 0 0 0 2.7120 -3.1386 1.4877 C 0 0 0 0 0 0 2.8635 -4.2818 1.0657 O 0 0 0 0 0 0 3.6491 -2.3624 2.0332 O 0 0 0 0 0 0 3.1755 -1.0936 2.4534 C 0 0 0 0 0 0 1.7978 -0.9721 1.7948 C 0 0 1 0 0 0 1.9212 -0.3722 0.5070 O 0 0 0 0 0 0 0.7642 -0.1665 2.6116 C 0 0 0 0 0 0 -0.5522 -0.0872 1.8407 C 0 0 0 0 0 0 -1.6480 -0.1929 2.3967 O 0 0 0 0 0 0 -1.6499 -0.4928 -0.2156 O 0 0 0 0 0 0 2.0220 4.0272 1.4370 C 0 0 0 0 0 0 2.1535 3.2210 2.5935 O 0 0 0 0 0 0 0.4761 5.3190 -0.4920 H 0 0 0 0 0 0 -2.0506 0.7542 -1.4543 H 0 0 0 0 0 0 1.3144 -2.8148 -0.6698 H 0 0 0 0 0 0 -0.2744 -2.7000 0.0581 H 0 0 0 0 0 0 3.8491 -0.2894 2.1562 H 0 0 0 0 0 0 3.0940 -1.0936 3.5408 H 0 0 0 0 0 0 1.1263 0.8434 2.7998 H 0 0 0 0 0 0 0.5862 -0.6332 3.5799 H 0 0 0 0 0 0 -2.2241 -0.5666 0.5453 H 0 0 0 0 0 0 2.9688 4.0465 0.8952 H 0 0 0 0 0 0 1.7921 5.0513 1.7353 H 0 0 0 0 0 0 2.7962 3.6155 3.1651 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 8 28 1 0 0 0 9 22 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 23 2 0 0 0 24 35 1 0 0 0 25 26 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 M END > ZINC01567929 > 9_S_24_22_4_10 > 10_S_20_9_12_11 > 13_R_15_19_12_14 > 19_S_20_18_13_21 > 12.5679 > 5.72315e-05 > 1 > 9_S_24_22_4_10 > 10_S_20_9_12_11 > 13_R_15_19_12_14 > 19_S_20_18_13_21 > 9_S_24_22_4_10 > 10_S_20_9_12_11 > 13_R_15_19_12_14 > 19_S_20_18_13_21 > ZINC01567929-691 $$$$ ZINC01568456 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.3168 1.7804 0.5227 C 0 0 0 0 0 0 0.5251 1.5552 0.7273 S 0 0 0 0 0 0 0.3727 -0.1983 0.3502 C 0 0 0 0 0 0 -1.0094 -0.7706 0.4412 C 0 0 0 0 0 0 -1.9930 -0.0906 0.7300 O 0 0 0 0 0 0 -1.1211 -2.0905 0.1935 N 0 0 0 0 0 0 -2.0382 -2.4925 0.2749 H 0 0 0 0 0 0 -0.1178 -2.9275 -0.1319 C 0 0 0 0 0 0 -0.3092 -4.1279 -0.2972 O 0 0 0 0 0 0 1.1568 -2.3123 -0.2701 N 0 0 0 0 0 0 1.3767 -0.9440 0.0235 N 0 0 0 0 0 0 2.3738 -3.1757 -0.5286 C 0 0 1 0 0 0 2.0100 -4.1286 -0.9185 H 0 0 0 0 0 0 3.3834 -2.5018 -1.4825 C 0 0 1 0 0 0 3.0325 -1.5156 -1.7884 H 0 0 0 0 0 0 4.6477 -2.4230 -0.6331 C 0 0 2 0 0 0 5.2784 -3.2993 -0.7980 H 0 0 0 0 0 0 4.1065 -2.4518 0.8020 C 0 0 1 0 0 0 3.7467 -1.4636 1.0932 H 0 0 0 0 0 0 3.0213 -3.3645 0.6955 O 0 0 0 0 0 0 5.0908 -3.0087 1.8378 C 0 0 0 0 0 0 4.5388 -2.8260 3.1231 O 0 0 0 0 0 0 5.3527 -1.2353 -0.9490 O 0 0 0 0 0 0 3.6594 -3.2716 -2.6321 O 0 0 0 0 0 0 2.5862 2.8182 0.7175 H 0 0 0 0 0 0 2.8676 1.1480 1.2197 H 0 0 0 0 0 0 2.6256 1.5321 -0.4933 H 0 0 0 0 0 0 5.2961 -4.0654 1.6599 H 0 0 0 0 0 0 6.0410 -2.4761 1.7912 H 0 0 0 0 0 0 3.6769 -3.2216 3.1161 H 0 0 0 0 0 0 6.1177 -1.1775 -0.3960 H 0 0 0 0 0 0 4.3234 -2.8038 -3.1187 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 M END > ZINC01568456 > 12_R_20_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 28.3047 > 6.14672e-05 > 1 > 12_R_20_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_R_20_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC01568456-692 $$$$ ZINC01569094 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 4.2452 3.1750 -0.4326 C 0 0 0 0 0 0 3.6272 1.9394 -0.1857 C 0 0 0 0 0 0 2.3931 1.4852 0.3746 C 0 0 0 0 0 0 1.2408 2.0565 0.9225 C 0 0 0 0 0 0 0.2598 1.2756 1.3724 N 0 0 0 0 0 0 0.4056 -0.0435 1.2845 C 0 0 0 0 0 0 1.4303 -0.7350 0.7904 N 0 0 0 0 0 0 2.4281 0.0724 0.3292 C 0 0 0 0 0 0 3.6158 -0.3677 -0.2434 N 0 0 0 0 0 0 4.3509 0.7796 -0.5594 C 0 0 0 0 0 0 5.5865 0.8232 -1.1327 N 0 0 0 0 0 0 6.0437 2.0564 -1.3115 C 0 0 0 0 0 0 5.4571 3.2036 -1.0021 N 0 0 0 0 0 0 3.9318 -1.8196 -0.4748 C 0 0 1 0 0 0 3.5330 -2.3185 0.4092 H 0 0 0 0 0 0 3.3086 -2.3318 -1.7895 C 0 0 2 0 0 0 2.4931 -3.0183 -1.5555 H 0 0 0 0 0 0 4.4760 -3.0596 -2.4487 C 0 0 2 0 0 0 4.4952 -4.1036 -2.1308 H 0 0 0 0 0 0 5.6905 -2.3095 -1.8921 C 0 0 1 0 0 0 5.8225 -1.3777 -2.4430 H 0 0 0 0 0 0 5.3122 -2.0405 -0.5466 O 0 0 0 0 0 0 6.9915 -3.1189 -1.8720 C 0 0 0 0 0 0 8.0380 -2.2471 -1.5017 O 0 0 0 0 0 0 4.3804 -2.9621 -3.8610 O 0 0 0 0 0 0 2.8151 -1.3159 -2.6582 O 0 0 0 0 0 0 1.0627 3.3712 1.0229 N 0 0 0 0 0 0 3.7766 4.1154 -0.1830 H 0 0 0 0 0 0 -0.4161 -0.6323 1.6636 H 0 0 0 0 0 0 7.0196 2.1344 -1.7664 H 0 0 0 0 0 0 6.9262 -3.9527 -1.1723 H 0 0 0 0 0 0 7.2062 -3.5303 -2.8593 H 0 0 0 0 0 0 7.6907 -1.6682 -0.8340 H 0 0 0 0 0 0 4.4667 -2.0394 -4.0671 H 0 0 0 0 0 0 2.5149 -1.7611 -3.4399 H 0 0 0 0 0 0 0.1367 3.6822 1.2708 H 0 0 0 0 0 0 1.6047 3.9890 0.4446 H 0 0 0 0 0 0 1 13 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 26 35 1 0 0 0 27 36 1 0 0 0 27 37 1 0 0 0 M END > ZINC01569094 > 14_R_22_9_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > -152.709 > 0.000109228 > 1 > 14_R_22_9_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 14_R_22_9_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > ZINC01569094-693 $$$$ ZINC01570214 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 0.7656 3.4744 -0.7026 C 0 0 0 0 0 0 1.1980 2.1147 -0.1479 C 0 0 0 0 0 0 0.0920 1.2294 -0.1757 O 0 0 0 0 0 0 0.2547 -0.0362 0.2412 C 0 0 0 0 0 0 1.3018 -0.4893 0.7067 O 0 0 0 0 0 0 -1.0640 -0.8266 0.1251 C 0 0 1 0 0 0 -1.7469 -0.3687 0.8401 H 0 0 0 0 0 0 -1.7550 -0.7097 -1.2597 C 0 0 0 0 0 0 -3.1335 -1.3466 -1.3338 C 0 0 0 0 0 0 -3.3112 -2.5648 -2.0281 C 0 0 0 0 0 0 -4.5842 -3.1645 -2.0851 C 0 0 0 0 0 0 -5.6787 -2.5291 -1.4709 C 0 0 0 0 0 0 -5.5124 -1.3118 -0.7821 C 0 0 0 0 0 0 -4.2358 -0.7219 -0.7073 C 0 0 0 0 0 0 -6.5833 -0.7392 -0.2176 N 0 0 0 0 0 0 -6.9042 -3.1119 -1.5878 O 0 0 0 0 0 0 -4.7746 -4.3452 -2.7006 N 0 0 0 0 0 0 -0.9024 -2.2087 0.5990 N 0 0 0 0 0 0 -0.4010 -3.2510 -0.0768 C 0 0 0 0 0 0 -0.0169 -3.1883 -1.2406 O 0 0 0 0 0 0 -0.3204 -4.5695 0.6775 C 0 0 0 0 0 0 0.4141 3.3842 -1.7307 H 0 0 0 0 0 0 -0.0405 3.9032 -0.1070 H 0 0 0 0 0 0 1.5981 4.1780 -0.6948 H 0 0 0 0 0 0 1.5618 2.2224 0.8751 H 0 0 0 0 0 0 2.0148 1.7070 -0.7457 H 0 0 0 0 0 0 -1.8845 0.3425 -1.5161 H 0 0 0 0 0 0 -1.1179 -1.1067 -2.0504 H 0 0 0 0 0 0 -2.4600 -3.0391 -2.4968 H 0 0 0 0 0 0 -4.1030 0.2155 -0.1876 H 0 0 0 0 0 0 -6.4669 -0.2441 0.6513 H 0 0 0 0 0 0 -7.3972 -1.3426 -0.2579 H 0 0 0 0 0 0 -6.7998 -3.7064 -2.3183 H 0 0 0 0 0 0 -5.2967 -5.0172 -2.1550 H 0 0 0 0 0 0 -3.9373 -4.7591 -3.0868 H 0 0 0 0 0 0 -1.1405 -2.3688 1.5635 H 0 0 0 0 0 0 -1.3110 -4.8859 1.0035 H 0 0 0 0 0 0 0.0917 -5.3485 0.0353 H 0 0 0 0 0 0 0.3263 -4.4716 1.5493 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 18 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC01570214 > 6_R_18_4_8_7 > -45.519 > 9.7702e-05 > 1 > 6_R_18_4_8_7 > 6_R_18_4_8_7 > ZINC01570214-694 $$$$ ZINC01570227 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 5.1870 5.6266 2.4788 C 0 0 0 0 0 0 5.1994 4.2863 2.0495 C 0 0 0 0 0 0 3.9933 3.5682 1.9376 C 0 0 0 0 0 0 2.7584 4.1838 2.2573 C 0 0 0 0 0 0 2.7588 5.5337 2.6724 C 0 0 0 0 0 0 3.9647 6.2522 2.7875 C 0 0 0 0 0 0 1.5923 6.1290 2.9551 N 0 0 0 0 0 0 1.5332 3.5556 2.1535 O 0 0 0 0 0 0 1.4860 2.1762 2.3674 C 0 0 1 0 0 0 2.0712 1.9371 3.2575 H 0 0 0 0 0 0 0.0113 1.7806 2.5904 C 0 0 1 0 0 0 -0.3908 2.4183 3.3784 H 0 0 0 0 0 0 -0.7742 2.0025 1.2811 C 0 0 1 0 0 0 -0.8277 3.0713 1.0692 H 0 0 0 0 0 0 -0.1132 1.2783 0.1047 C 0 0 1 0 0 0 -0.5825 1.5940 -0.8284 H 0 0 0 0 0 0 1.3957 1.6418 0.0216 C 0 0 1 0 0 0 1.4970 2.6960 -0.2412 H 0 0 0 0 0 0 1.9904 1.4277 1.3035 O 0 0 0 0 0 0 2.1701 0.8375 -1.0408 C 0 0 0 0 0 0 1.7021 -0.2732 -1.3901 O 0 0 0 0 0 0 -0.3502 -0.1242 0.2238 O 0 0 0 0 0 0 -2.0840 1.4835 1.4010 O 0 0 0 0 0 0 -0.1004 0.4389 3.0302 O 0 0 0 0 0 0 6.1128 6.1760 2.5608 H 0 0 0 0 0 0 6.1308 3.8042 1.7899 H 0 0 0 0 0 0 4.0393 2.5522 1.5732 H 0 0 0 0 0 0 3.9617 7.2816 3.1126 H 0 0 0 0 0 0 0.7937 5.5901 2.6481 H 0 0 0 0 0 0 1.5216 7.1139 2.7571 H 0 0 0 0 0 0 0.3181 -0.4884 -0.3853 H 0 0 0 0 0 0 -1.9452 0.5500 1.2613 H 0 0 0 0 0 0 0.0726 -0.0830 2.2483 H 0 0 0 0 0 0 3.2250 1.3440 -1.4790 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC01570227 > 9_S_8_19_11_10 > 11_R_24_9_13_12 > 13_R_23_11_15_14 > 15_S_22_17_13_16 > 17_R_19_20_15_18 > 20.1927 > 0.000109427 > 1 > 9_S_8_19_11_10 > 11_R_24_9_13_12 > 13_R_23_11_15_14 > 15_S_22_17_13_16 > 17_R_19_20_15_18 > 9_S_8_19_11_10 > 11_R_24_9_13_12 > 13_R_23_11_15_14 > 15_S_22_17_13_16 > 17_R_19_20_15_18 > ZINC01570227-695 $$$$ ZINC01570539 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 3.1191 6.5244 3.1221 C 0 0 0 0 0 0 3.4967 5.0985 2.6898 C 0 0 1 0 0 0 3.0229 4.3906 3.3732 H 0 0 0 0 0 0 3.0727 4.7481 1.2443 C 0 0 2 0 0 0 2.0070 4.9547 1.1305 H 0 0 0 0 0 0 3.3803 3.2743 0.8931 C 0 0 1 0 0 0 3.1831 2.6290 1.7525 H 0 0 0 0 0 0 2.5807 2.7214 -0.3079 C 0 0 2 0 0 0 2.5095 3.4698 -1.0988 H 0 0 0 0 0 0 1.2350 2.2393 0.1362 C 0 0 0 0 0 0 0.1883 3.0406 0.3606 N 0 5 0 0 0 0 -0.7544 2.1990 0.8028 N 0 0 0 0 0 0 -0.2691 0.9519 0.8405 N 0 0 0 0 0 0 1.0029 0.9487 0.4262 N 0 0 0 0 0 0 3.3161 1.6110 -0.8052 O 0 0 0 0 0 0 4.7670 3.1580 0.5668 O 0 0 0 0 0 0 3.8202 5.5416 0.3374 O 0 0 0 0 0 0 4.9104 4.9644 2.8190 O 0 0 0 0 0 0 3.7958 6.7447 4.3404 O 0 0 0 0 0 0 3.4574 7.2560 2.3868 H 0 0 0 0 0 0 2.0413 6.6412 3.2409 H 0 0 0 0 0 0 2.7060 0.9032 -0.5818 H 0 0 0 0 0 0 4.7357 2.4305 -0.0616 H 0 0 0 0 0 0 4.6188 5.0376 0.2112 H 0 0 0 0 0 0 5.1642 4.2944 2.1870 H 0 0 0 0 0 0 4.6029 6.2494 4.2115 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 17 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 16 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 15 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 15 22 1 0 0 0 16 23 1 0 0 0 17 24 1 0 0 0 18 25 1 0 0 0 19 26 1 0 0 0 M CHG 1 11 -1 M END > ZINC01570539 > 2_S_18_4_1_3 > 4_R_17_6_2_5 > 6_R_16_4_8_7 > 8_S_15_6_10_9 > -1.4564 > 0.000105262 > 1 > 2_S_18_4_1_3 > 4_R_17_6_2_5 > 6_R_16_4_8_7 > 8_S_15_6_10_9 > 2_S_18_4_1_3 > 4_R_17_6_2_5 > 6_R_16_4_8_7 > 8_S_15_6_10_9 > ZINC01570539-696 $$$$ ZINC01570819 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.2032 -2.5663 -2.3111 C 0 0 0 0 0 0 4.1103 -1.3379 -2.4922 C 0 0 0 0 0 0 4.1967 -0.3228 -0.9914 S 0 0 0 0 0 0 2.4394 0.0860 -0.8171 C 0 0 0 0 0 0 1.3653 -1.3607 -0.6019 S 0 0 0 0 0 0 1.7135 -2.2157 -2.1624 C 0 0 0 0 0 0 2.2490 1.1374 0.3026 C 0 0 2 0 0 0 3.0520 1.8653 0.1633 H 0 0 0 0 0 0 2.4516 0.5638 1.7307 C 0 0 0 0 0 0 2.7110 1.6412 2.7848 C 0 0 0 0 0 0 1.8310 2.4266 3.1160 O 0 0 0 0 0 0 3.9170 1.6965 3.3355 N 0 0 0 0 0 0 0.9793 1.9191 0.1355 N 0 0 0 0 0 0 -0.3264 1.6508 0.7764 C 0 0 1 0 0 0 -0.1803 1.5521 1.8515 H 0 0 0 0 0 0 -1.1279 2.8699 0.3409 C 0 0 2 0 0 0 -1.3042 3.5202 1.1987 H 0 0 0 0 0 0 -2.4027 2.2770 -0.2595 C 0 0 1 0 0 0 -2.4182 2.4411 -1.3385 H 0 0 0 0 0 0 -2.3010 0.7772 0.0581 C 0 0 2 0 0 0 -2.7575 0.5542 1.0251 H 0 0 0 0 0 0 -0.9058 0.5618 0.1426 O 0 0 0 0 0 0 -2.8284 -0.1439 -1.0485 C 0 0 0 0 0 0 -2.7223 -1.4767 -0.5997 O 0 0 0 0 0 0 -3.5421 2.8746 0.3340 O 0 0 0 0 0 0 -0.3333 3.5119 -0.6415 O 0 0 0 0 0 0 0.8823 2.9789 -0.7608 C 0 0 0 0 0 0 1.7746 3.3414 -1.5235 O 0 0 0 0 0 0 3.3201 -3.2128 -3.1815 H 0 0 0 0 0 0 3.5360 -3.1538 -1.4544 H 0 0 0 0 0 0 3.7656 -0.7231 -3.3243 H 0 0 0 0 0 0 5.1226 -1.6601 -2.7376 H 0 0 0 0 0 0 2.1551 0.5469 -1.7640 H 0 0 0 0 0 0 1.3776 -1.5974 -2.9954 H 0 0 0 0 0 0 1.1156 -3.1272 -2.1857 H 0 0 0 0 0 0 1.5879 -0.0274 2.0353 H 0 0 0 0 0 0 3.2895 -0.1334 1.7310 H 0 0 0 0 0 0 4.6436 1.0606 3.0481 H 0 0 0 0 0 0 4.0860 2.4103 4.0265 H 0 0 0 0 0 0 -3.8739 0.0734 -1.2695 H 0 0 0 0 0 0 -2.2600 -0.0156 -1.9709 H 0 0 0 0 0 0 -1.8259 -1.6001 -0.3093 H 0 0 0 0 0 0 -4.3238 2.5120 -0.0554 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 13 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 27 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC01570819 > 7_S_13_4_9_8 > 14_R_22_13_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_R_22_18_23_21 > -12.7892 > 9.42797e-05 > 1 > 7_S_13_4_9_8 > 14_R_22_13_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_R_22_18_23_21 > 7_S_13_4_9_8 > 14_R_22_13_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_R_22_18_23_21 > ZINC01570819-697 $$$$ ZINC01571393 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.3152 4.7681 -3.0556 C 0 0 0 0 0 0 -0.5766 3.5063 -3.6606 C 0 0 0 0 0 0 -0.5034 3.3265 -5.0003 C 0 0 0 0 0 0 -0.1261 4.4622 -5.9020 C 0 0 0 0 0 0 -0.0338 4.3695 -7.1243 O 0 0 0 0 0 0 0.1154 5.6268 -5.2466 N 0 0 0 0 0 0 0.3658 6.4078 -5.8285 H 0 0 0 0 0 0 0.0306 5.8101 -3.8433 C 0 0 0 0 0 0 0.3047 7.0516 -3.3081 N 0 0 0 0 0 0 -0.8259 2.0019 -5.2857 N 0 0 0 0 0 0 -1.1013 1.3919 -4.1682 N 0 0 0 0 0 0 -0.9255 2.2715 -3.1391 N 0 0 0 0 0 0 -1.2009 1.8099 -1.7326 C 0 0 1 0 0 0 -2.2745 1.6173 -1.7237 H 0 0 0 0 0 0 -0.3276 0.5860 -1.3797 C 0 0 1 0 0 0 0.2085 0.2184 -2.2559 H 0 0 0 0 0 0 0.6401 1.1301 -0.3217 C 0 0 1 0 0 0 1.6588 0.7880 -0.5126 H 0 0 0 0 0 0 0.5316 2.6549 -0.4899 C 0 0 1 0 0 0 1.1602 2.9524 -1.3318 H 0 0 0 0 0 0 -0.8381 2.8134 -0.8342 O 0 0 0 0 0 0 0.8698 3.5070 0.7459 C 0 0 0 0 0 0 1.1320 4.8443 0.3611 O 0 0 0 0 0 0 0.2518 0.6878 0.9850 O 0 0 0 0 0 0 -1.0644 -0.4609 -0.7873 O 0 0 0 0 0 0 -0.3998 4.8702 -1.9833 H 0 0 0 0 0 0 0.3173 7.1867 -2.3046 H 0 0 0 0 0 0 0.6153 7.8454 -3.8499 H 0 0 0 0 0 0 0.0565 3.4705 1.4723 H 0 0 0 0 0 0 1.7639 3.1212 1.2365 H 0 0 0 0 0 0 1.1756 5.3811 1.1385 H 0 0 0 0 0 0 0.9515 0.8746 1.5937 H 0 0 0 0 0 0 -0.9117 -0.3086 0.1469 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 25 33 1 0 0 0 M END > ZINC01571393 > 13_R_21_12_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 66.9321 > 0.000265593 > 1 > 13_R_21_12_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 13_R_21_12_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > ZINC01571393-698 $$$$ ZINC01571393 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.1739 5.2083 -3.5430 C 0 0 0 0 0 0 -0.3153 4.0973 -3.5862 C 0 0 0 0 0 0 0.5023 3.8491 -4.7080 C 0 0 0 0 0 0 0.4334 4.7545 -5.7936 C 0 0 0 0 0 0 1.2081 4.5513 -6.8993 O 0 0 0 0 0 0 -0.3979 5.8240 -5.7460 N 0 0 0 0 0 0 1.7427 3.7793 -6.7820 H 0 0 0 0 0 0 -1.1659 6.0401 -4.6646 C 0 0 0 0 0 0 -1.9441 7.1127 -4.7135 N 0 0 0 0 0 0 1.2498 2.6998 -4.5082 N 0 0 0 0 0 0 0.9508 2.2335 -3.3321 N 0 0 0 0 0 0 0.0047 3.0421 -2.7621 N 0 0 0 0 0 0 -0.5322 2.7820 -1.3835 C 0 0 1 0 0 0 -1.4201 3.4110 -1.3147 H 0 0 0 0 0 0 -0.8162 1.2866 -1.1555 C 0 0 1 0 0 0 -0.7406 0.7241 -2.0872 H 0 0 0 0 0 0 0.2484 0.8723 -0.1288 C 0 0 1 0 0 0 0.7347 -0.0569 -0.4310 H 0 0 0 0 0 0 1.2574 2.0390 -0.1372 C 0 0 1 0 0 0 1.9749 1.8728 -0.9420 H 0 0 0 0 0 0 0.4358 3.1565 -0.4512 O 0 0 0 0 0 0 2.0133 2.2959 1.1790 C 0 0 0 0 0 0 3.1873 3.0436 0.9270 O 0 0 0 0 0 0 -0.3563 0.6668 1.1547 O 0 0 0 0 0 0 -2.0838 1.0633 -0.5788 O 0 0 0 0 0 0 -1.7965 5.4023 -2.6853 H 0 0 0 0 0 0 -2.5299 7.4128 -3.9520 H 0 0 0 0 0 0 -1.8964 7.7094 -5.5267 H 0 0 0 0 0 0 1.3736 2.8141 1.8951 H 0 0 0 0 0 0 2.3164 1.3526 1.6340 H 0 0 0 0 0 0 3.5018 3.4099 1.7399 H 0 0 0 0 0 0 0.2687 0.2361 1.7201 H 0 0 0 0 0 0 -1.8564 0.9220 0.3428 H 0 0 0 0 0 0 1 26 1 0 0 0 1 2 2 0 0 0 1 8 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 25 33 1 0 0 0 M END > ZINC01571393 > 13_R_21_12_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > -7.5161 > 8.26497e-05 > 1 > 13_R_21_12_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 13_R_21_12_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > ZINC01571393-699 $$$$ ZINC01571705 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.0968 1.0384 0.8144 C 0 0 0 0 0 0 1.1782 1.9164 0.6448 C 0 0 0 0 0 0 2.4123 1.4266 0.1839 C 0 0 0 0 0 0 2.5889 0.0532 -0.1148 C 0 0 0 0 0 0 1.4915 -0.8463 0.0663 C 0 0 0 0 0 0 0.2578 -0.3287 0.5273 C 0 0 0 0 0 0 1.5339 -2.3177 -0.1888 C 0 0 0 0 0 0 2.5504 -2.9961 -0.5392 N 0 0 0 0 0 0 2.1534 -4.3614 -0.6740 O 0 0 0 0 0 0 3.7826 -0.3934 -0.5691 N 0 0 0 0 0 0 5.0442 0.3187 -0.4372 C 0 0 2 0 0 0 4.9645 1.2758 -0.9566 H 0 0 0 0 0 0 6.1876 -0.5252 -1.0326 C 0 0 1 0 0 0 6.8176 0.1402 -1.6272 H 0 0 0 0 0 0 6.9123 -1.0143 0.2047 C 0 0 2 0 0 0 6.4167 -1.8943 0.6195 H 0 0 0 0 0 0 6.7382 0.1794 1.1424 C 0 0 1 0 0 0 7.3949 0.9961 0.8356 H 0 0 0 0 0 0 5.3787 0.5345 0.8973 O 0 0 0 0 0 0 6.9275 -0.1649 2.6272 C 0 0 0 0 0 0 7.0684 1.0168 3.3959 O 0 0 0 0 0 0 8.2501 -1.3067 -0.1392 O 0 0 0 0 0 0 5.7398 -1.6262 -1.8023 O 0 0 0 0 0 0 -0.8533 1.4117 1.1695 H 0 0 0 0 0 0 1.0660 2.9671 0.8705 H 0 0 0 0 0 0 3.2227 2.1308 0.0741 H 0 0 0 0 0 0 -0.5871 -0.9868 0.6717 H 0 0 0 0 0 0 0.5776 -2.8314 -0.0472 H 0 0 0 0 0 0 2.9600 -4.7843 -0.9370 H 0 0 0 0 0 0 3.8681 -1.4090 -0.5537 H 0 0 0 0 0 0 6.0936 -0.7642 2.9946 H 0 0 0 0 0 0 7.8344 -0.7585 2.7518 H 0 0 0 0 0 0 7.1176 0.7813 4.3093 H 0 0 0 0 0 0 8.2023 -1.8929 -0.8830 H 0 0 0 0 0 0 4.9384 -1.3374 -2.2201 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC01571705 > 11_S_19_10_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 47.0261 > 9.6964e-05 > 1 > 11_S_19_10_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 11_S_19_10_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC01571705-700 $$$$ ZINC01571792 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.1734 1.9254 -1.3880 C 0 0 0 0 0 0 -0.9605 2.4703 -0.9329 N 0 0 0 0 0 0 -0.9028 3.4523 -0.0092 C 0 0 0 0 0 0 0.3634 3.8822 0.4535 C 0 0 0 0 0 0 1.4773 3.2182 -0.1216 C 0 0 0 0 0 0 1.4359 2.2229 -1.0555 N 0 0 0 0 0 0 2.5900 3.7927 0.4496 N 0 0 0 0 0 0 2.0977 4.7200 1.3472 C 0 0 0 0 0 0 0.7941 4.8305 1.3720 N 0 0 0 0 0 0 3.9955 3.3948 0.1730 C 0 0 1 0 0 0 4.0985 2.3896 0.5866 H 0 0 0 0 0 0 4.2789 3.5119 -1.3372 C 0 0 1 0 0 0 3.5442 4.1711 -1.8048 H 0 0 0 0 0 0 5.6524 4.1495 -1.3367 C 0 0 2 0 0 0 6.4263 3.3972 -1.1699 H 0 0 0 0 0 0 5.5741 5.0806 -0.1261 C 0 0 2 0 0 0 6.5710 5.2916 0.2629 H 0 0 0 0 0 0 4.8388 4.3046 0.8210 O 0 0 0 0 0 0 4.8502 6.4099 -0.4062 C 0 0 0 0 0 0 4.7476 7.2625 0.7836 C 0 0 0 0 0 0 4.6621 7.9312 1.7232 N 0 0 0 0 0 0 5.8751 4.8224 -2.5574 O 0 0 0 0 0 0 4.3237 2.2666 -1.9982 O 0 0 0 0 0 0 -2.0509 3.9742 0.4287 N 0 0 0 0 0 0 0.0459 1.1414 -2.1227 H 0 0 0 0 0 0 2.7357 5.3197 1.9863 H 0 0 0 0 0 0 5.3877 6.9808 -1.1633 H 0 0 0 0 0 0 3.8414 6.2480 -0.7830 H 0 0 0 0 0 0 5.7819 4.1721 -3.2427 H 0 0 0 0 0 0 3.4432 1.9058 -1.9288 H 0 0 0 0 0 0 -2.0074 4.7047 1.1244 H 0 0 0 0 0 0 -2.9263 3.6290 0.0715 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 23 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 22 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 21 3 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 24 31 1 0 0 0 24 32 1 0 0 0 M END > ZINC01571792 > 10_R_18_7_12_11 > 12_R_23_10_14_13 > 14_S_22_12_16_15 > 16_R_18_14_19_17 > 4.67407 > 0.000111192 > 1 > 10_R_18_7_12_11 > 12_R_23_10_14_13 > 14_S_22_12_16_15 > 16_R_18_14_19_17 > 10_R_18_7_12_11 > 12_R_23_10_14_13 > 14_S_22_12_16_15 > 16_R_18_14_19_17 > ZINC01571792-701 $$$$ ZINC01572131 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.4839 1.6673 -7.5967 C 0 0 0 0 0 0 2.1947 2.4820 -5.9991 S 0 0 0 0 0 0 1.1549 1.3140 -5.1457 C 0 0 0 0 0 0 0.8530 0.1831 -5.7981 N 0 0 0 0 0 0 0.0709 -0.7308 -5.1922 C 0 0 0 0 0 0 -0.4040 -0.4642 -3.8902 C 0 0 0 0 0 0 -0.0009 0.7669 -3.3402 C 0 0 0 0 0 0 0.7904 1.7092 -3.9263 N 0 0 0 0 0 0 -0.6029 0.7370 -2.1058 N 0 0 0 0 0 0 -1.3140 -0.4176 -1.9217 N 0 0 0 0 0 0 -1.2007 -1.1542 -2.9909 N 0 0 0 0 0 0 -0.5370 1.7823 -1.0423 C 0 0 2 0 0 0 -0.0470 2.6380 -1.5113 H 0 0 0 0 0 0 0.2056 1.2488 0.1990 C 0 0 2 0 0 0 0.5657 0.2307 0.0351 H 0 0 0 0 0 0 -0.8504 1.3237 1.3005 C 0 0 1 0 0 0 -0.4453 1.6936 2.2439 H 0 0 0 0 0 0 -1.8857 2.3107 0.7331 C 0 0 1 0 0 0 -1.5282 3.3247 0.9261 H 0 0 0 0 0 0 -1.8471 2.0867 -0.6658 O 0 0 0 0 0 0 -3.3274 2.1512 1.2357 C 0 0 0 0 0 0 -4.0773 3.2721 0.8208 O 0 0 0 0 0 0 -1.3749 0.0302 1.5426 O 0 0 0 0 0 0 1.3014 2.0716 0.5472 O 0 0 0 0 0 0 -0.2078 -1.8497 -5.8738 N 0 0 0 0 0 0 2.9814 0.7080 -7.4522 H 0 0 0 0 0 0 1.5402 1.4974 -8.1154 H 0 0 0 0 0 0 3.1160 2.2921 -8.2264 H 0 0 0 0 0 0 -3.7777 1.2339 0.8528 H 0 0 0 0 0 0 -3.3524 2.1054 2.3248 H 0 0 0 0 0 0 -3.9873 3.3357 -0.1209 H 0 0 0 0 0 0 -2.0545 0.0832 2.1967 H 0 0 0 0 0 0 1.7875 1.6386 1.2339 H 0 0 0 0 0 0 -0.8091 -2.5572 -5.4741 H 0 0 0 0 0 0 0.1304 -1.9906 -6.8128 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 25 35 1 0 0 0 M END > ZINC01572131 > 12_S_20_9_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > -0.627202 > 0.000128799 > 1 > 12_S_20_9_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_9_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > ZINC01572131-702 $$$$ ZINC01574758 3D Structure written by MMmdl. 35 34 0 0 1 0 999 V2000 -4.5800 1.0605 4.2708 C 0 0 0 0 0 0 -3.8285 0.5897 3.0171 C 0 0 0 0 0 0 -2.5705 1.4246 2.7377 C 0 0 0 0 0 0 -1.8169 0.9539 1.4865 C 0 0 0 0 0 0 -0.6697 1.7623 1.3035 O 0 0 0 0 0 0 0.1558 1.5015 -0.1426 S 0 0 0 0 0 0 0.0554 0.0724 -0.4620 O 0 0 0 0 0 0 1.4625 2.1550 -0.0177 O 0 0 0 0 0 0 -0.6614 2.3011 -1.3843 N 0 0 0 0 0 0 -5.8365 0.2236 4.5516 C 0 0 0 0 0 0 -6.5904 0.6961 5.8031 C 0 0 0 0 0 0 -7.8478 -0.1383 6.0821 C 0 0 0 0 0 0 -8.4925 0.3617 7.2389 O 0 0 0 0 0 0 -9.7689 -0.5878 7.7934 S 0 0 0 0 0 0 -10.4990 0.2037 8.7887 O 0 0 0 0 0 0 -10.4562 -1.1409 6.6203 O 0 0 0 0 0 0 -9.1355 -1.8972 8.6476 N 0 0 0 0 0 0 -3.9127 1.0148 5.1329 H 0 0 0 0 0 0 -4.8602 2.1086 4.1545 H 0 0 0 0 0 0 -4.4955 0.6365 2.1551 H 0 0 0 0 0 0 -3.5489 -0.4586 3.1340 H 0 0 0 0 0 0 -1.9015 1.3760 3.5983 H 0 0 0 0 0 0 -2.8453 2.4739 2.6216 H 0 0 0 0 0 0 -2.4575 1.0085 0.6053 H 0 0 0 0 0 0 -1.5076 -0.0865 1.6010 H 0 0 0 0 0 0 -1.0774 1.5914 -1.9805 H 0 0 0 0 0 0 -1.3581 2.9136 -0.9730 H 0 0 0 0 0 0 -6.5032 0.2687 3.6890 H 0 0 0 0 0 0 -5.5563 -0.8242 4.6697 H 0 0 0 0 0 0 -5.9275 0.6528 6.6683 H 0 0 0 0 0 0 -6.8739 1.7430 5.6850 H 0 0 0 0 0 0 -8.5353 -0.0805 5.2364 H 0 0 0 0 0 0 -7.5934 -1.1901 6.2209 H 0 0 0 0 0 0 -8.1234 -1.8339 8.6170 H 0 0 0 0 0 0 -9.4655 -1.7971 9.6040 H 0 0 0 0 0 0 1 2 1 0 0 0 1 10 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 M END > ZINC01574758 > -107.053 > 7.54203e-05 > 1 > ZINC01574758-703 $$$$ ZINC01574785 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.3069 0.1068 -1.3903 C 0 0 0 0 0 0 -3.0082 -0.6581 -1.5867 C 0 0 0 0 0 0 -2.9720 -1.7118 -2.2186 O 0 0 0 0 0 0 -1.9688 -0.0602 -0.9994 O 0 0 0 0 0 0 -0.6800 -0.6427 -1.1220 C 0 0 0 0 0 0 0.3227 0.1988 -0.3222 C 0 0 1 0 0 0 -0.0936 0.4284 0.6602 H 0 0 0 0 0 0 1.7005 -0.4372 -0.1223 C 0 0 2 0 0 0 1.7103 -1.1420 0.7104 H 0 0 0 0 0 0 2.6102 0.7616 0.1308 C 0 0 2 0 0 0 2.7212 0.9075 1.2070 H 0 0 0 0 0 0 1.8269 1.9440 -0.4924 C 0 0 1 0 0 0 2.3597 2.4711 -1.2865 H 0 0 0 0 0 0 0.6284 1.4200 -0.9876 O 0 0 0 0 0 0 1.5345 3.0060 0.5466 N 0 0 0 0 0 0 0.2369 3.3520 0.9013 C 0 0 0 0 0 0 -0.0078 4.3285 1.7973 C 0 0 0 0 0 0 1.0970 5.0512 2.4061 C 0 0 0 0 0 0 2.3702 4.7605 2.0641 C 0 0 0 0 0 0 2.6399 3.7094 1.0899 C 0 0 0 0 0 0 3.7840 3.4110 0.7389 O 0 0 0 0 0 0 0.8560 6.0154 3.3029 O 0 0 0 0 0 0 3.8858 0.5647 -0.4702 O 0 0 0 0 0 0 2.1753 -1.0954 -1.2782 O 0 0 0 0 0 0 -4.5619 0.1510 -0.3320 H 0 0 0 0 0 0 -4.2062 1.1228 -1.7708 H 0 0 0 0 0 0 -5.1191 -0.3860 -1.9244 H 0 0 0 0 0 0 -0.3825 -0.7062 -2.1697 H 0 0 0 0 0 0 -0.7064 -1.6593 -0.7269 H 0 0 0 0 0 0 -0.6030 2.8458 0.4475 H 0 0 0 0 0 0 -1.0316 4.5763 2.0425 H 0 0 0 0 0 0 3.1964 5.2967 2.5068 H 0 0 0 0 0 0 -0.0803 6.0958 3.4041 H 0 0 0 0 0 0 4.4121 1.3318 -0.2676 H 0 0 0 0 0 0 3.0593 -0.7371 -1.3711 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC01574785 > 6_S_14_8_5_7 > 8_R_24_10_6_9 > 10_R_23_12_8_11 > 12_R_14_15_10_13 > 20.3085 > 8.68111e-05 > 1 > 6_S_14_8_5_7 > 8_R_24_10_6_9 > 10_R_23_12_8_11 > 12_R_14_15_10_13 > 6_S_14_8_5_7 > 8_R_24_10_6_9 > 10_R_23_12_8_11 > 12_R_14_15_10_13 > ZINC01574785-704 $$$$ ZINC01575020 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.8034 1.6721 -0.8326 C 0 0 0 0 0 0 -3.6286 1.7993 0.1645 C 0 0 0 0 0 0 -3.3696 3.2397 0.2973 N 0 0 0 0 0 0 -2.1485 3.6029 0.5125 C 0 0 0 0 0 0 -1.0275 2.7748 0.5267 N 0 0 0 0 0 0 -1.1941 1.5588 0.1238 C 0 0 0 0 0 0 -2.4301 1.0319 -0.2842 N 0 0 0 0 0 0 -2.6057 -0.1780 -0.8707 C 0 0 0 0 0 0 -2.7953 -1.3412 -0.0934 C 0 0 0 0 0 0 -2.9764 -2.5926 -0.7149 C 0 0 0 0 0 0 -2.9764 -2.6963 -2.1252 C 0 0 0 0 0 0 -2.7631 -1.5357 -2.8991 C 0 0 0 0 0 0 -2.5823 -0.2849 -2.2772 C 0 0 0 0 0 0 -3.1522 -4.0221 -2.8056 C 0 0 0 0 0 0 -2.6211 -4.2810 -3.8783 O 0 0 0 0 0 0 -3.9770 -4.8772 -2.2157 N 0 0 0 0 0 0 -0.1109 0.7114 0.0643 N 0 0 0 0 0 0 -1.9204 4.9308 0.7277 N 0 0 0 0 0 0 -4.0985 1.2997 1.5503 C 0 0 0 0 0 0 -5.1594 0.6454 -0.9225 H 0 0 0 0 0 0 -5.6550 2.2773 -0.5203 H 0 0 0 0 0 0 -4.5122 2.0112 -1.8273 H 0 0 0 0 0 0 -2.7814 -1.2755 0.9847 H 0 0 0 0 0 0 -3.0960 -3.4711 -0.0985 H 0 0 0 0 0 0 -2.7369 -1.6063 -3.9778 H 0 0 0 0 0 0 -2.4203 0.5976 -2.8796 H 0 0 0 0 0 0 -4.4534 -4.6112 -1.3714 H 0 0 0 0 0 0 -4.1378 -5.7618 -2.6684 H 0 0 0 0 0 0 -0.1585 -0.2258 -0.3046 H 0 0 0 0 0 0 0.8200 1.0134 0.3027 H 0 0 0 0 0 0 -2.6511 5.6196 0.7108 H 0 0 0 0 0 0 -0.9913 5.2834 0.8774 H 0 0 0 0 0 0 -3.2950 1.3483 2.2864 H 0 0 0 0 0 0 -4.9241 1.9028 1.9294 H 0 0 0 0 0 0 -4.4491 0.2694 1.5119 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC01575020 > -77.3955 > 8.30799e-05 > 1 > ZINC01575020-705 $$$$ ZINC01575341 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.0218 2.0785 3.1107 C 0 0 0 0 0 0 -1.9057 3.4388 3.5456 C 0 0 0 0 0 0 -2.6404 4.4061 4.2451 C 0 0 0 0 0 0 -2.1202 5.6238 4.4265 N 0 0 0 0 0 0 -0.9096 5.8912 3.9390 C 0 0 0 0 0 0 -0.0918 5.0934 3.2597 N 0 0 0 0 0 0 -0.6384 3.8629 3.0929 C 0 0 0 0 0 0 -0.1091 2.7631 2.4466 N 0 0 0 0 0 0 -0.9559 1.6896 2.4485 N 0 0 0 0 0 0 1.2231 2.6807 1.7706 C 0 0 2 0 0 0 1.7777 3.5490 2.1314 H 0 0 0 0 0 0 1.0253 2.6455 0.2466 C 0 0 2 0 0 0 0.0153 2.9604 -0.0245 H 0 0 0 0 0 0 1.2965 1.1851 -0.0931 C 0 0 1 0 0 0 1.7320 1.0495 -1.0839 H 0 0 0 0 0 0 2.2291 0.7080 1.0290 C 0 0 2 0 0 0 2.1071 -0.3610 1.2126 H 0 0 0 0 0 0 1.8157 1.4728 2.1585 O 0 0 0 0 0 0 3.7150 1.0205 0.7495 C 0 0 0 0 0 0 4.5489 0.2490 1.5937 O 0 0 0 0 0 0 0.0914 0.4501 -0.0515 O 0 0 0 0 0 0 1.9410 3.4862 -0.4291 O 0 0 0 0 0 0 -3.8562 4.2009 4.7531 N 0 0 0 0 0 0 -2.8434 1.3918 3.2558 H 0 0 0 0 0 0 -0.5452 6.8923 4.1169 H 0 0 0 0 0 0 3.9657 0.7666 -0.2810 H 0 0 0 0 0 0 3.9288 2.0825 0.8779 H 0 0 0 0 0 0 5.4368 0.5636 1.5187 H 0 0 0 0 0 0 -0.2512 0.5387 0.8350 H 0 0 0 0 0 0 1.6894 3.5205 -1.3408 H 0 0 0 0 0 0 -4.2894 3.2921 4.7681 H 0 0 0 0 0 0 -4.2833 4.9295 5.3045 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 23 32 1 0 0 0 M END > ZINC01575341 > 10_S_18_8_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > -61.1889 > 5.4027e-05 > 1 > 10_S_18_8_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 10_S_18_8_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > ZINC01575341-706 $$$$ ZINC01575830 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 1.1957 3.0759 0.4995 C 0 0 0 0 0 0 1.1710 1.6404 -0.0465 C 0 0 1 0 0 0 1.2768 1.6363 -1.1327 H 0 0 0 0 0 0 2.2072 0.7095 0.5922 C 0 0 1 0 0 0 2.2448 0.9028 1.6665 H 0 0 0 0 0 0 1.6295 -0.6734 0.3114 C 0 0 2 0 0 0 1.9665 -1.0646 -0.6505 H 0 0 0 0 0 0 0.1171 -0.3849 0.2650 C 0 0 1 0 0 0 -0.4577 -0.8935 1.0425 H 0 0 0 0 0 0 -0.0390 1.0004 0.3475 O 0 0 0 0 0 0 -0.4870 -0.8419 -1.0271 N 0 0 0 0 0 0 -1.8402 -0.9802 -1.2327 C 0 0 0 0 0 0 -2.6898 -1.2665 -0.3935 O 0 0 0 0 0 0 -2.0215 -0.7176 -2.5112 N 0 0 0 0 0 0 -2.9188 -0.7418 -2.9622 H 0 0 0 0 0 0 -0.9061 -0.3186 -3.1218 C 0 0 0 0 0 0 -0.8037 0.0152 -4.2972 O 0 0 0 0 0 0 0.0780 -0.3732 -2.1891 O 0 0 0 0 0 0 1.9928 -1.5536 1.3562 O 0 0 0 0 0 0 3.4974 0.8275 0.0242 O 0 0 0 0 0 0 0.4104 3.9209 -0.3213 O 0 0 0 0 0 0 0.8418 3.1079 1.5306 H 0 0 0 0 0 0 2.2192 3.4536 0.4934 H 0 0 0 0 0 0 2.8680 -1.8684 1.1885 H 0 0 0 0 0 0 4.1049 0.3405 0.5595 H 0 0 0 0 0 0 0.3983 4.7888 0.0522 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 24 1 0 0 0 20 25 1 0 0 0 21 26 1 0 0 0 M END > ZINC01575830 > 2_S_10_4_1_3 > 4_S_20_6_2_5 > 6_R_19_8_4_7 > 8_R_10_11_6_9 > 3.60004 > 0.000130787 > 1 > 2_S_10_4_1_3 > 4_S_20_6_2_5 > 6_R_19_8_4_7 > 8_R_10_11_6_9 > 2_S_10_4_1_3 > 4_S_20_6_2_5 > 6_R_19_8_4_7 > 8_R_10_11_6_9 > ZINC01575830-707 $$$$ ZINC01576496 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 6.8090 -4.1840 1.0022 C 0 0 0 0 0 0 5.4835 -4.5350 0.3098 C 0 0 2 0 0 0 5.2528 -5.5979 0.4103 H 0 0 0 0 0 0 5.4292 -4.1214 -1.1643 C 0 0 2 0 0 0 5.8941 -3.1435 -1.3022 H 0 0 0 0 0 0 3.9317 -4.0482 -1.4390 C 0 0 2 0 0 0 3.7048 -3.2715 -2.1721 H 0 0 0 0 0 0 3.3402 -3.7252 -0.0525 C 0 0 1 0 0 0 2.5984 -4.4681 0.2442 H 0 0 0 0 0 0 4.4287 -3.7662 0.8670 O 0 0 0 0 0 0 2.7312 -2.3522 0.0178 C 0 0 0 0 0 0 1.4074 -2.1322 -0.2059 N 0 0 0 0 0 0 1.3277 -0.8070 -0.0819 C 0 0 0 0 0 0 2.5337 -0.2230 0.1512 O 0 0 0 0 0 0 3.4727 -1.2629 0.1943 N 0 0 0 0 0 0 0.1308 0.0954 -0.1796 C 0 0 0 0 0 0 -0.9938 -0.3178 -0.4458 O 0 0 0 0 0 0 0.3669 1.3852 0.0440 N 0 0 0 0 0 0 3.4745 -5.3093 -1.9473 O 0 0 0 0 0 0 5.9854 -5.0798 -2.0384 O 0 0 0 0 0 0 6.9028 -4.8539 2.2462 O 0 0 0 0 0 0 7.6445 -4.5075 0.3794 H 0 0 0 0 0 0 6.9034 -3.1059 1.1392 H 0 0 0 0 0 0 1.3126 1.6635 0.2617 H 0 0 0 0 0 0 -0.3985 2.0352 -0.0031 H 0 0 0 0 0 0 2.5351 -5.2631 -2.0682 H 0 0 0 0 0 0 5.2361 -5.6399 -2.2410 H 0 0 0 0 0 0 7.7019 -4.5900 2.6758 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 24 1 0 0 0 18 25 1 0 0 0 19 26 1 0 0 0 20 27 1 0 0 0 21 28 1 0 0 0 M END > ZINC01576496 > 2_R_10_4_1_3 > 4_R_20_6_2_5 > 6_S_19_4_8_7 > 8_S_10_6_11_9 > 41.9481 > 9.11372e-05 > 1 > 2_R_10_4_1_3 > 4_R_20_6_2_5 > 6_S_19_4_8_7 > 8_S_10_6_11_9 > 2_R_10_4_1_3 > 4_R_20_6_2_5 > 6_S_19_4_8_7 > 8_S_10_6_11_9 > ZINC01576496-708 $$$$ ZINC01576869 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 1.5504 3.8992 0.6782 H 0 0 0 0 0 0 1.3581 1.8434 0.4962 C 0 0 0 0 0 0 0.5034 0.8801 0.0740 N 0 0 0 0 0 0 -0.7269 1.2187 -0.4519 N 0 0 0 0 0 0 -1.3019 0.1017 -0.7504 C 0 0 0 0 0 0 -2.6534 0.0554 -1.3345 C 0 0 0 0 0 0 -3.3965 1.2275 -1.6075 C 0 0 0 0 0 0 -4.6917 1.1418 -2.1560 C 0 0 0 0 0 0 -5.2723 -0.1137 -2.4317 C 0 0 0 0 0 0 -4.5206 -1.2852 -2.1783 C 0 0 0 0 0 0 -3.2267 -1.1992 -1.6308 C 0 0 0 0 0 0 -6.5802 -0.1312 -2.9891 N 0 0 0 0 0 0 -7.4925 -1.1183 -2.9529 C 0 0 0 0 0 0 -7.3281 -2.1969 -2.3899 O 0 0 0 0 0 0 -8.8152 -0.8322 -3.6502 C 0 0 0 0 0 0 2.5564 1.4813 1.0081 N 0 0 0 0 0 0 3.6213 2.2984 1.5159 N 0 3 0 0 0 0 3.4511 3.5109 1.4969 O 0 0 0 0 0 0 4.5921 1.6749 1.9151 O 0 5 0 0 0 0 0.7277 -0.1065 0.1301 H 0 0 0 0 0 0 -0.8237 -0.8685 -0.5866 H 0 0 0 0 0 0 -2.9875 2.2047 -1.3977 H 0 0 0 0 0 0 -5.2416 2.0516 -2.3507 H 0 0 0 0 0 0 -4.9196 -2.2648 -2.3999 H 0 0 0 0 0 0 -2.6868 -2.1160 -1.4424 H 0 0 0 0 0 0 -6.8928 0.7252 -3.4180 H 0 0 0 0 0 0 -8.6540 -0.5971 -4.7022 H 0 0 0 0 0 0 -9.4681 -1.7043 -3.5956 H 0 0 0 0 0 0 -9.3281 0.0034 -3.1743 H 0 0 0 0 0 0 2.8248 0.5130 1.0821 H 0 0 0 0 0 0 0.9614 3.1249 0.3812 N 0 3 0 0 0 0 0.0457 3.3133 -0.0117 H 0 0 0 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 2 31 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 31 32 1 0 0 0 M CHG 3 17 1 19 -1 31 1 M END > ZINC01576869 > 15.827 > 0.000118646 > 1 > ZINC01576869-709 $$$$ ZINC01576877 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -6.2329 1.3250 -0.1086 H 0 0 0 0 0 0 -5.0383 -0.3778 0.0798 C 0 0 0 0 0 0 -3.7601 -0.8426 0.0753 N 0 0 0 0 0 0 -2.7020 0.0101 -0.0623 N 0 0 0 0 0 0 -2.5760 0.1891 -1.3330 C 0 0 0 0 0 0 -1.9135 1.3959 -1.8254 C 0 0 0 0 0 0 -0.6756 1.3044 -2.4909 C 0 0 0 0 0 0 -0.0293 2.4662 -2.9725 C 0 0 0 0 0 0 -0.6478 3.7232 -2.7834 C 0 0 0 0 0 0 -1.8906 3.8180 -2.1301 C 0 0 0 0 0 0 -2.5280 2.6602 -1.6534 C 0 0 0 0 0 0 1.2712 2.3644 -3.6624 N 0 3 0 0 0 0 1.7606 1.2480 -3.8139 O 0 0 0 0 0 0 1.8065 3.3958 -4.0572 O 0 5 0 0 0 0 -6.0152 -1.2843 0.2988 N 0 0 0 0 0 0 -7.4391 -1.1251 0.3765 N 0 3 0 0 0 0 -7.8968 0.0022 0.2446 O 0 0 0 0 0 0 -8.0510 -2.1654 0.5749 O 0 5 0 0 0 0 -3.5248 -1.7632 0.4151 H 0 0 0 0 0 0 -2.9952 -0.4876 -2.0814 H 0 0 0 0 0 0 -0.2119 0.3391 -2.6257 H 0 0 0 0 0 0 -0.1731 4.6240 -3.1429 H 0 0 0 0 0 0 -2.3618 4.7811 -1.9955 H 0 0 0 0 0 0 -5.7849 -2.2539 0.4244 H 0 0 0 0 0 0 -5.3085 0.9233 -0.1134 N 0 3 0 0 0 0 -4.5565 1.6227 -0.4345 H 0 0 0 0 0 0 -3.7458 2.7937 -1.0470 O 0 5 0 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 2 25 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 25 26 1 0 0 0 M CHG 6 12 1 14 -1 16 1 18 -1 25 1 27 -1 M END > ZINC01576877 > -56.1266 > 9.45762e-05 > 1 > ZINC01576877-710 $$$$ ZINC01578890 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.2072 1.5967 -0.1584 C 0 0 0 0 0 0 -0.9352 1.5049 -1.5083 C 0 0 1 0 0 0 -1.4478 2.4468 -1.7157 H 0 0 0 0 0 0 -0.0852 1.1493 -2.7355 C 0 0 2 0 0 0 0.3741 2.0402 -3.1672 H 0 0 0 0 0 0 -1.1120 0.5412 -3.6977 C 0 0 2 0 0 0 -1.4106 1.2491 -4.4723 H 0 0 0 0 0 0 -2.3182 0.1654 -2.8078 C 0 0 1 0 0 0 -2.5581 -0.8957 -2.8873 H 0 0 0 0 0 0 -1.8848 0.4482 -1.4779 O 0 0 0 0 0 0 -3.5699 0.9740 -3.0355 C 0 0 0 0 0 0 -4.4201 1.1420 -4.0912 C 0 0 0 0 0 0 -5.4421 2.0373 -3.6852 C 0 0 0 0 0 0 -6.5244 2.3961 -4.6726 C 0 0 0 0 0 0 -7.4348 3.1737 -4.4048 O 0 0 0 0 0 0 -6.4300 1.8055 -5.8824 N 0 0 0 0 0 0 -7.1004 1.9703 -6.6154 H 0 0 0 0 0 0 -5.3842 0.8879 -6.2622 N 0 0 0 0 0 0 -5.4803 0.5386 -7.2037 H 0 0 0 0 0 0 -4.3787 0.5201 -5.4473 C 0 0 0 0 0 0 -3.4993 -0.2586 -5.7869 O 0 0 0 0 0 0 -5.2559 2.4223 -2.4260 N 0 0 0 0 0 0 -4.1339 1.7589 -2.0447 N 0 0 0 0 0 0 -3.7502 1.8297 -1.1067 H 0 0 0 0 0 0 -0.4948 -0.5806 -4.2945 O 0 0 0 0 0 0 0.9511 0.2076 -2.4284 O 0 0 0 0 0 0 -1.0126 2.3200 0.7526 O 0 0 0 0 0 0 0.0172 0.6017 0.2294 H 0 0 0 0 0 0 0.7381 2.1288 -0.2695 H 0 0 0 0 0 0 0.2116 -0.7741 -3.6778 H 0 0 0 0 0 0 1.6581 0.6587 -1.9908 H 0 0 0 0 0 0 -0.6666 2.2100 1.6262 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 23 1 0 0 0 11 12 2 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 22 2 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 30 1 0 0 0 26 31 1 0 0 0 27 32 1 0 0 0 M END > ZINC01578890 > 2_S_10_4_1_3 > 4_R_26_6_2_5 > 6_S_25_4_8_7 > 8_S_10_6_11_9 > 57.3482 > 0.000102801 > 1 > 2_S_10_4_1_3 > 4_R_26_6_2_5 > 6_S_25_4_8_7 > 8_S_10_6_11_9 > 2_S_10_4_1_3 > 4_R_26_6_2_5 > 6_S_25_4_8_7 > 8_S_10_6_11_9 > ZINC01578890-711 $$$$ ZINC01579078 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.8402 -9.2646 -3.0956 C 0 0 0 0 0 0 3.2731 -8.1009 -2.5178 O 0 0 0 0 0 0 2.3446 -8.2398 -1.5715 C 0 0 0 0 0 0 1.9214 -9.3109 -1.1446 O 0 0 0 0 0 0 1.9473 -6.9874 -1.1653 N 0 0 0 0 0 0 0.9292 -6.7699 -0.1501 C 0 0 0 0 0 0 1.0484 -5.3490 0.4118 C 0 0 2 0 0 0 2.0114 -5.2126 0.9087 H 0 0 0 0 0 0 -0.0882 -4.9494 1.3547 C 0 0 2 0 0 0 -1.0512 -5.2855 0.9646 H 0 0 0 0 0 0 0.0207 -3.4413 1.3066 C 0 0 1 0 0 0 0.8338 -3.0900 1.9467 H 0 0 0 0 0 0 0.3863 -3.2110 -0.1708 C 0 0 2 0 0 0 -0.4414 -2.8863 -0.8047 H 0 0 0 0 0 0 0.9571 -4.3967 -0.6476 O 0 0 0 0 0 0 1.4019 -2.1307 -0.2614 N 0 0 0 0 0 0 2.6724 -2.1558 -0.7983 C 0 0 0 0 0 0 3.3221 -1.0210 -0.7462 N 0 0 0 0 0 0 2.4196 -0.1525 -0.1450 C 0 0 0 0 0 0 1.2128 -0.8345 0.1575 C 0 0 0 0 0 0 0.1042 -0.3015 0.7497 N 0 0 0 0 0 0 0.2823 0.9966 1.0256 C 0 0 0 0 0 0 1.3585 1.7586 0.7993 N 0 0 0 0 0 0 2.4470 1.2158 0.2147 C 0 0 0 0 0 0 3.5049 2.0018 0.0015 N 0 0 0 0 0 0 -1.2096 -2.8565 1.6755 O 0 0 0 0 0 0 0.1003 -5.3870 2.6831 O 0 0 0 0 0 0 4.3363 -9.8717 -2.3371 H 0 0 0 0 0 0 3.0727 -9.8714 -3.5780 H 0 0 0 0 0 0 4.5784 -8.9863 -3.8472 H 0 0 0 0 0 0 2.3691 -6.2001 -1.6316 H 0 0 0 0 0 0 1.0352 -7.4962 0.6586 H 0 0 0 0 0 0 -0.0523 -6.9307 -0.5972 H 0 0 0 0 0 0 3.1066 -3.0474 -1.2318 H 0 0 0 0 0 0 -0.5514 1.5025 1.4946 H 0 0 0 0 0 0 4.3195 1.5971 -0.4364 H 0 0 0 0 0 0 3.4718 2.9696 0.2765 H 0 0 0 0 0 0 -1.0990 -1.9173 1.5463 H 0 0 0 0 0 0 -0.5445 -4.9322 3.2101 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 27 39 1 0 0 0 M END > ZINC01579078 > 7_R_15_9_6_8 > 9_R_27_11_7_10 > 11_S_26_13_9_12 > 13_S_15_16_11_14 > -20.2264 > 5.60934e-05 > 1 > 7_R_15_9_6_8 > 9_R_27_11_7_10 > 11_S_26_13_9_12 > 13_S_15_16_11_14 > 7_R_15_9_6_8 > 9_R_27_11_7_10 > 11_S_26_13_9_12 > 13_S_15_16_11_14 > ZINC01579078-712 $$$$ ZINC01579648 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 3.6073 -1.1033 4.6392 C 0 0 0 0 0 0 3.5229 0.1932 3.8625 C 0 0 0 0 0 0 4.3919 0.4188 2.7734 C 0 0 0 0 0 0 4.2999 1.6130 2.0316 C 0 0 0 0 0 0 3.3319 2.5749 2.3737 C 0 0 0 0 0 0 2.4607 2.3565 3.4592 C 0 0 0 0 0 0 2.5572 1.1643 4.2049 C 0 0 0 0 0 0 3.2162 4.0964 1.4282 S 0 0 0 0 0 0 4.5641 4.6686 1.2877 O 0 0 0 0 0 0 2.1289 4.9195 1.9840 O 0 0 0 0 0 0 2.7202 3.5979 -0.1238 N 0 0 2 0 0 0 1.4579 2.8904 -0.2474 C 0 0 1 0 0 0 0.9362 2.8574 0.7094 H 0 0 0 0 0 0 0.5706 3.5520 -1.3168 C 0 0 0 0 0 0 0.1044 4.9571 -0.8939 C 0 0 0 0 0 0 -0.5053 5.7369 -2.0530 C 0 0 0 0 0 0 -1.5181 5.3545 -2.6265 O 0 0 0 0 0 0 0.0958 6.8644 -2.4108 N 0 0 0 0 0 0 1.8267 1.4576 -0.6323 C 0 0 0 0 0 0 3.0572 1.2501 -0.7852 O 0 0 0 0 0 0 4.6370 -1.4578 4.6896 H 0 0 0 0 0 0 3.2418 -0.9750 5.6581 H 0 0 0 0 0 0 3.0039 -1.8682 4.1494 H 0 0 0 0 0 0 5.1154 -0.3282 2.4816 H 0 0 0 0 0 0 4.9376 1.7841 1.1762 H 0 0 0 0 0 0 1.7181 3.1006 3.7050 H 0 0 0 0 0 0 1.8772 0.9940 5.0262 H 0 0 0 0 0 0 3.3281 2.8119 -0.4389 H 0 0 0 0 0 0 1.1194 3.5980 -2.2586 H 0 0 0 0 0 0 -0.3010 2.9238 -1.5096 H 0 0 0 0 0 0 -0.6318 4.8745 -0.0944 H 0 0 0 0 0 0 0.9406 5.5209 -0.4800 H 0 0 0 0 0 0 0.9488 7.1372 -1.9488 H 0 0 0 0 0 0 -0.2859 7.3784 -3.1859 H 0 0 0 0 0 0 0.9139 0.6175 -0.7377 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC01579648 > 12_S_11_19_14_13 > -90.7269 > 0.000111073 > 1 > 11_S_8_12_28 > 12_S_11_19_14_13 > 11_S_8_12_28 > 12_S_11_19_14_13 > ZINC01579648-713 $$$$ ZINC01579774 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 3.6078 1.3704 -0.1672 C 0 0 0 0 0 0 2.3857 0.8190 -0.2939 C 0 0 0 0 0 0 1.2296 1.5497 -0.0556 N 0 0 0 0 0 0 1.2989 2.9052 0.3742 C 0 0 0 0 0 0 0.3183 3.5924 0.6765 O 0 0 0 0 0 0 2.6129 3.4910 0.4977 N 0 0 0 0 0 0 3.6989 2.7620 0.2396 C 0 0 0 0 0 0 4.8003 3.4777 0.4225 N 0 0 0 0 0 0 4.3121 4.7198 0.8194 N 0 0 0 0 0 0 3.0056 4.7330 0.8704 N 0 0 0 0 0 0 -0.1145 0.8769 -0.2404 C 0 0 2 0 0 0 0.1093 -0.1689 -0.4543 H 0 0 0 0 0 0 -0.9819 1.4964 -1.3558 C 0 0 1 0 0 0 -1.3814 0.6704 -1.9481 H 0 0 0 0 0 0 -2.1007 2.1823 -0.5877 C 0 0 2 0 0 0 -1.8625 3.2247 -0.3746 H 0 0 0 0 0 0 -2.1645 1.3608 0.7114 C 0 0 1 0 0 0 -2.7813 0.4734 0.5551 H 0 0 0 0 0 0 -0.8217 0.9440 0.9580 O 0 0 0 0 0 0 -2.6363 2.1655 1.9297 C 0 0 0 0 0 0 -2.8567 1.2719 3.0000 O 0 0 0 0 0 0 -3.2857 2.1066 -1.3596 O 0 0 0 0 0 0 -0.3112 2.4062 -2.2063 O 0 0 0 0 0 0 4.5197 0.8221 -0.3551 H 0 0 0 0 0 0 2.3158 -0.2150 -0.5997 H 0 0 0 0 0 0 -1.9033 2.9241 2.2096 H 0 0 0 0 0 0 -3.5721 2.6805 1.7109 H 0 0 0 0 0 0 -2.0443 0.8066 3.1460 H 0 0 0 0 0 0 -3.9884 2.5172 -0.8767 H 0 0 0 0 0 0 -0.9828 2.8256 -2.7276 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 27 1 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 M END > ZINC01579774 > 11_S_19_3_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 36.6709 > 0.000142756 > 1 > 11_S_19_3_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 11_S_19_3_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC01579774-714 $$$$ ZINC01580810 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.0926 -1.6164 -0.0063 C 0 0 0 0 0 0 3.9619 -0.5995 0.0113 N 0 0 0 0 0 0 3.4973 0.6658 0.0548 C 0 0 0 0 0 0 2.1004 0.8841 0.0801 C 0 0 0 0 0 0 1.2981 -0.2872 0.0569 C 0 0 0 0 0 0 1.7564 -1.5715 0.0163 N 0 0 0 0 0 0 -0.0082 0.1478 0.0807 N 0 0 0 0 0 0 0.0922 1.5247 0.1320 C 0 0 0 0 0 0 1.3019 2.0162 0.1249 N 0 0 0 0 0 0 -1.2786 2.7031 0.2001 S 0 0 0 0 0 0 -1.1960 -0.7538 0.0337 C 0 0 2 0 0 0 -0.8472 -1.7319 0.3703 H 0 0 0 0 0 0 -1.8148 -0.7664 -1.3678 C 0 0 2 0 0 0 -1.6243 0.1831 -1.8727 H 0 0 0 0 0 0 -3.2831 -0.9390 -1.0317 C 0 0 1 0 0 0 -3.5112 -1.9822 -0.8009 H 0 0 0 0 0 0 -3.4195 -0.0852 0.2332 C 0 0 2 0 0 0 -3.5395 0.9602 -0.0540 H 0 0 0 0 0 0 -2.1706 -0.2578 0.9064 O 0 0 0 0 0 0 -4.5502 -0.5280 1.1757 C 0 0 0 0 0 0 -4.8630 0.5282 2.0613 O 0 0 0 0 0 0 -4.0569 -0.4834 -2.1296 O 0 0 0 0 0 0 -1.4476 -1.8765 -2.1571 O 0 0 0 0 0 0 4.3862 1.6620 0.0722 N 0 0 0 0 0 0 3.5293 -2.6051 -0.0449 H 0 0 0 0 0 0 -2.0441 1.9539 1.0022 H 0 0 0 0 0 0 -5.4496 -0.7654 0.6063 H 0 0 0 0 0 0 -4.2691 -1.4247 1.7300 H 0 0 0 0 0 0 -5.4270 0.2047 2.7484 H 0 0 0 0 0 0 -4.9685 -0.4490 -1.8796 H 0 0 0 0 0 0 -1.9664 -1.8184 -2.9477 H 0 0 0 0 0 0 5.3702 1.4519 0.0503 H 0 0 0 0 0 0 4.0404 2.6099 0.1044 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 24 33 1 0 0 0 M END > ZINC01580810 > 11_S_19_7_13_12 > 13_S_23_11_15_14 > 15_R_22_13_17_16 > 17_R_19_15_20_18 > 9.5269 > 0.000112477 > 1 > 11_S_19_7_13_12 > 13_S_23_11_15_14 > 15_R_22_13_17_16 > 17_R_19_15_20_18 > 11_S_19_7_13_12 > 13_S_23_11_15_14 > 15_R_22_13_17_16 > 17_R_19_15_20_18 > ZINC01580810-715 $$$$ ZINC01580811 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.4334 7.5221 -4.8516 C 0 0 0 0 0 0 -1.4652 8.2839 -4.4698 N 0 0 0 0 0 0 -1.7942 8.2492 -3.1782 C 0 0 0 0 0 0 -1.0803 7.4510 -2.2956 C 0 0 0 0 0 0 -0.0272 6.6927 -2.7774 C 0 0 0 0 0 0 0.3074 6.7249 -4.0785 N 0 0 0 0 0 0 0.4677 6.0191 -1.6483 N 0 0 0 0 0 0 -0.2838 6.3884 -0.5180 C 0 0 0 0 0 0 -0.0911 6.0300 0.6405 O 0 0 0 0 0 0 -1.2201 7.2498 -0.9225 N 0 0 0 0 0 0 -1.8894 7.7162 -0.3329 H 0 0 0 0 0 0 1.5998 5.0265 -1.6911 C 0 0 1 0 0 0 2.0688 5.2068 -2.6600 H 0 0 0 0 0 0 2.5725 5.1822 -0.5082 C 0 0 1 0 0 0 2.3720 6.0850 0.0685 H 0 0 0 0 0 0 2.3725 3.8947 0.3080 C 0 0 1 0 0 0 2.2053 4.1367 1.3591 H 0 0 0 0 0 0 1.1082 3.2403 -0.2920 C 0 0 1 0 0 0 0.2315 3.6047 0.2419 H 0 0 0 0 0 0 1.0853 3.7284 -1.6272 O 0 0 0 0 0 0 1.0813 1.7011 -0.3111 C 0 0 0 0 0 0 -0.2466 1.2339 -0.4612 O 0 0 0 0 0 0 3.5366 3.0611 0.2180 O 0 0 0 0 0 0 3.9148 5.2209 -0.9321 O 0 0 0 0 0 0 -2.8193 8.9982 -2.7767 N 0 0 0 0 0 0 -0.1724 7.5548 -5.8987 H 0 0 0 0 0 0 1.4636 1.3025 0.6287 H 0 0 0 0 0 0 1.7165 1.3173 -1.1109 H 0 0 0 0 0 0 -0.2235 0.3350 -0.7525 H 0 0 0 0 0 0 3.4920 2.4110 0.9041 H 0 0 0 0 0 0 4.2087 4.3336 -0.7156 H 0 0 0 0 0 0 -3.2601 8.8177 -1.8911 H 0 0 0 0 0 0 -3.3869 9.4286 -3.4900 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 24 31 1 0 0 0 25 32 1 0 0 0 25 33 1 0 0 0 M END > ZINC01580811 > 12_R_20_7_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > -92.9383 > 6.11988e-05 > 1 > 12_R_20_7_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 12_R_20_7_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > ZINC01580811-716 $$$$ ZINC01582331 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.3497 1.2829 1.3051 C 0 0 0 0 0 0 -1.3231 1.7655 0.4635 C 0 0 0 0 0 0 -0.7356 2.8718 -0.2530 C 0 0 0 0 0 0 0.6042 3.0054 0.1982 C 0 0 0 0 0 0 0.8073 2.0282 1.1477 N 0 0 0 0 0 0 1.6566 1.8781 1.6717 H 0 0 0 0 0 0 1.3883 4.0161 -0.3561 C 0 0 0 0 0 0 0.8719 4.8240 -1.2804 N 0 0 0 0 0 0 -0.3955 4.6082 -1.6365 C 0 0 0 0 0 0 -1.2442 3.6699 -1.1981 N 0 0 0 0 0 0 2.6582 4.2165 0.0016 N 0 0 0 0 0 0 -2.7290 1.2255 0.3945 C 0 0 1 0 0 0 -3.3183 1.6828 1.1909 H 0 0 0 0 0 0 -3.5021 1.4394 -0.9184 C 0 0 2 0 0 0 -3.9719 2.4238 -0.9613 H 0 0 0 0 0 0 -4.5138 0.3068 -0.9018 C 0 0 1 0 0 0 -4.8006 -0.0038 -1.9080 H 0 0 0 0 0 0 -3.7993 -0.8097 -0.1178 C 0 0 2 0 0 0 -4.4954 -1.3347 0.5385 H 0 0 0 0 0 0 -2.7694 -0.1780 0.6445 O 0 0 0 0 0 0 -3.0852 -1.8152 -1.0352 C 0 0 0 0 0 0 -2.6179 -2.8841 -0.2393 O 0 0 0 0 0 0 -5.6886 0.7119 -0.2179 O 0 0 0 0 0 0 -2.6582 1.3089 -2.0458 O 0 0 0 0 0 0 -0.4077 0.4627 2.0090 H 0 0 0 0 0 0 -0.7859 5.2739 -2.3923 H 0 0 0 0 0 0 3.1754 3.4990 0.4793 H 0 0 0 0 0 0 3.1932 4.8719 -0.5476 H 0 0 0 0 0 0 -3.7704 -2.2130 -1.7844 H 0 0 0 0 0 0 -2.2549 -1.3480 -1.5672 H 0 0 0 0 0 0 -2.1135 -2.4956 0.4625 H 0 0 0 0 0 0 -6.2813 -0.0235 -0.1784 H 0 0 0 0 0 0 -2.1080 2.0888 -2.0372 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 7 2 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 M END > ZINC01582331 > 12_S_20_14_2_13 > 14_R_24_16_12_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > -61.179 > 8.94287e-05 > 1 > 12_S_20_14_2_13 > 14_R_24_16_12_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 12_S_20_14_2_13 > 14_R_24_16_12_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > ZINC01582331-717 $$$$ ZINC01584088 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -2.7565 3.7572 -1.8060 C 0 0 0 0 0 0 -1.4030 3.0331 -1.9137 C 0 0 0 0 0 0 -0.8750 2.4602 -0.2686 S 0 0 0 0 0 0 -1.8065 1.4280 0.1969 O 0 0 0 0 0 0 -0.5854 3.6392 0.5566 O 0 0 0 0 0 0 0.6014 1.6952 -0.5949 N 0 0 1 0 0 0 1.5480 1.6348 0.5063 C 0 0 0 0 0 0 2.4269 0.3989 0.3912 C 0 0 0 0 0 0 2.0516 -0.5607 -0.2740 O 0 0 0 0 0 0 3.5983 0.3945 1.0105 N 0 0 0 0 0 0 -3.2196 4.3862 -3.1333 C 0 0 2 0 0 0 -2.6062 5.2460 -3.4065 H 0 0 0 0 0 0 -4.6887 4.7811 -3.1264 C 0 0 0 0 0 0 -5.2022 5.5835 -2.3537 O 0 0 0 0 0 0 -5.2987 4.1066 -4.0904 N 0 0 0 0 0 0 -4.4717 3.2997 -4.7488 C 0 0 0 0 0 0 -4.7717 2.5685 -5.6829 O 0 0 0 0 0 0 -3.2513 3.4238 -4.2217 N 0 0 0 0 0 0 -3.5064 3.0570 -1.4317 H 0 0 0 0 0 0 -2.6861 4.5419 -1.0501 H 0 0 0 0 0 0 -0.6228 3.6943 -2.2865 H 0 0 0 0 0 0 -1.4633 2.1568 -2.5551 H 0 0 0 0 0 0 0.4303 0.7196 -0.8546 H 0 0 0 0 0 0 2.1408 2.5496 0.5204 H 0 0 0 0 0 0 1.0033 1.5790 1.4509 H 0 0 0 0 0 0 3.9042 1.1871 1.5511 H 0 0 0 0 0 0 4.1695 -0.4309 0.9189 H 0 0 0 0 0 0 -6.2795 4.1885 -4.2969 H 0 0 0 0 0 0 -2.4470 2.9276 -4.5690 H 0 0 0 0 0 0 1 2 1 0 0 0 1 11 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 M END > ZINC01584088 > 11_R_18_13_1_12 > -129.416 > 5.30114e-05 > 1 > 6_R_3_7_23 > 11_R_18_13_1_12 > 6_R_3_7_23 > 11_R_18_13_1_12 > ZINC01584088-718 $$$$ ZINC01584272 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.8426 5.3096 -4.9066 C 0 0 0 0 0 0 1.6244 6.0364 -4.8913 N 0 0 0 0 0 0 1.4281 6.7007 -5.6217 H 0 0 0 0 0 0 0.6873 5.8922 -3.9321 C 0 0 0 0 0 0 -0.3748 6.5074 -3.8938 O 0 0 0 0 0 0 1.0767 4.9114 -2.9294 C 0 0 0 0 0 0 2.2503 4.2312 -2.9657 C 0 0 0 0 0 0 3.1791 4.4298 -3.9978 N 0 0 0 0 0 0 2.3553 3.3745 -1.8753 N 0 0 0 0 0 0 1.2033 3.5760 -1.2116 C 0 0 0 0 0 0 0.4102 4.4943 -1.7998 N 0 0 0 0 0 0 -0.4842 4.8356 -1.4806 H 0 0 0 0 0 0 0.8274 2.9222 0.0891 C 0 0 1 0 0 0 -0.1912 3.2157 0.3473 H 0 0 0 0 0 0 0.9811 1.3916 0.0755 C 0 0 1 0 0 0 1.2352 1.0328 -0.9236 H 0 0 0 0 0 0 2.1099 1.1186 1.0739 C 0 0 1 0 0 0 2.8159 0.3916 0.6688 H 0 0 0 0 0 0 2.7886 2.4908 1.2528 C 0 0 1 0 0 0 3.4996 2.6331 0.4369 H 0 0 0 0 0 0 1.7095 3.4023 1.0980 O 0 0 0 0 0 0 3.4885 2.7263 2.6039 C 0 0 0 0 0 0 4.4420 3.7655 2.4956 O 0 0 0 0 0 0 1.5753 0.5940 2.2974 O 0 0 0 0 0 0 -0.1776 0.7241 0.5393 O 0 0 0 0 0 0 3.4846 5.5507 -5.7551 H 0 0 0 0 0 0 2.7559 2.9583 3.3784 H 0 0 0 0 0 0 4.0204 1.8276 2.9170 H 0 0 0 0 0 0 4.6253 4.1083 3.3569 H 0 0 0 0 0 0 2.2917 0.2790 2.8292 H 0 0 0 0 0 0 0.0611 0.5345 1.4485 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 28 1 0 0 0 23 29 1 0 0 0 24 30 1 0 0 0 25 31 1 0 0 0 M END > ZINC01584272 > 13_S_21_15_10_14 > 15_S_25_17_13_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 11.8624 > 7.89507e-05 > 1 > 13_S_21_15_10_14 > 15_S_25_17_13_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 13_S_21_15_10_14 > 15_S_25_17_13_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > ZINC01584272-719 $$$$ ZINC01584272 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.9233 5.9883 -4.3979 C 0 0 0 0 0 0 1.8498 5.3885 -5.0978 N 0 0 0 0 0 0 1.7320 5.5655 -6.0801 H 0 0 0 0 0 0 0.9396 4.5684 -4.5318 C 0 0 0 0 0 0 0.0233 4.0582 -5.1723 O 0 0 0 0 0 0 1.1794 4.3602 -3.0765 C 0 0 0 0 0 0 2.2547 4.9968 -2.5217 C 0 0 0 0 0 0 3.1729 5.8275 -3.1227 N 0 0 0 0 0 0 2.2381 4.6447 -1.1858 N 0 0 0 0 0 0 1.1937 3.8189 -0.9944 C 0 0 0 0 0 0 0.4955 3.6173 -2.1147 N 0 0 0 0 0 0 2.8750 4.9458 -0.4621 H 0 0 0 0 0 0 0.8513 3.2749 0.3691 C 0 0 1 0 0 0 0.0299 3.8664 0.7755 H 0 0 0 0 0 0 0.5441 1.7632 0.3869 C 0 0 1 0 0 0 0.3311 1.3895 -0.6162 H 0 0 0 0 0 0 1.7890 1.1072 0.9969 C 0 0 1 0 0 0 2.1456 0.2945 0.3615 H 0 0 0 0 0 0 2.8189 2.2508 1.0399 C 0 0 1 0 0 0 3.3284 2.2911 0.0746 H 0 0 0 0 0 0 2.0154 3.4141 1.1879 O 0 0 0 0 0 0 3.8543 2.1958 2.1730 C 0 0 0 0 0 0 4.8335 3.1866 1.9435 O 0 0 0 0 0 0 1.5004 0.5706 2.2946 O 0 0 0 0 0 0 -0.5514 1.4539 1.2284 O 0 0 0 0 0 0 3.5480 6.6178 -5.0337 H 0 0 0 0 0 0 3.3862 2.3465 3.1471 H 0 0 0 0 0 0 4.3480 1.2236 2.1903 H 0 0 0 0 0 0 4.4055 4.0292 2.0042 H 0 0 0 0 0 0 2.2037 -0.0088 2.5520 H 0 0 0 0 0 0 -0.1128 1.0866 1.9976 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 13 1 0 0 0 10 11 2 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 28 1 0 0 0 23 29 1 0 0 0 24 30 1 0 0 0 25 31 1 0 0 0 M END > ZINC01584272 > 13_S_21_15_10_14 > 15_S_25_17_13_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 39.3693 > 0.000132337 > 1 > 13_S_21_15_10_14 > 15_S_25_17_13_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 13_S_21_15_10_14 > 15_S_25_17_13_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > ZINC01584272-720 $$$$ ZINC01584272 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.7928 5.5829 -4.9010 C 0 0 0 0 0 0 1.5413 5.9343 -5.0781 N 0 0 0 0 0 0 4.2353 4.6024 -3.6668 H 0 0 0 0 0 0 0.5717 5.5833 -4.1153 C 0 0 0 0 0 0 -0.6240 5.8621 -4.1820 O 0 0 0 0 0 0 1.0802 4.8233 -2.9572 C 0 0 0 0 0 0 2.3782 4.4786 -2.8113 C 0 0 0 0 0 0 3.2706 4.8615 -3.8025 N 0 0 0 0 0 0 2.5742 3.7654 -1.6347 N 0 0 0 0 0 0 1.3430 3.7195 -1.0971 C 0 0 0 0 0 0 0.4136 4.3342 -1.8552 N 0 0 0 0 0 0 -0.5738 4.4263 -1.6660 H 0 0 0 0 0 0 0.9900 3.0577 0.2042 C 0 0 1 0 0 0 0.0417 3.4602 0.5635 H 0 0 0 0 0 0 0.9575 1.5203 0.1209 C 0 0 1 0 0 0 1.2475 1.1820 -0.8758 H 0 0 0 0 0 0 1.9761 1.0704 1.1658 C 0 0 1 0 0 0 2.5305 0.1933 0.8274 H 0 0 0 0 0 0 2.8958 2.2951 1.2931 C 0 0 1 0 0 0 3.5887 2.2920 0.4491 H 0 0 0 0 0 0 2.0013 3.3889 1.1541 O 0 0 0 0 0 0 3.6737 2.4316 2.6092 C 0 0 0 0 0 0 4.6510 3.4365 2.4513 O 0 0 0 0 0 0 1.3080 0.7440 2.3899 O 0 0 0 0 0 0 -0.2967 0.9769 0.4812 O 0 0 0 0 0 0 3.5599 5.8456 -5.6315 H 0 0 0 0 0 0 3.0077 2.6800 3.4369 H 0 0 0 0 0 0 4.1793 1.4980 2.8575 H 0 0 0 0 0 0 4.2125 4.2053 2.1099 H 0 0 0 0 0 0 1.9429 0.4107 3.0080 H 0 0 0 0 0 0 -0.1732 0.7896 1.4132 H 0 0 0 0 0 0 1 26 1 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 2 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 28 1 0 0 0 23 29 1 0 0 0 24 30 1 0 0 0 25 31 1 0 0 0 M END > ZINC01584272 > 13_S_21_15_10_14 > 15_S_25_17_13_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 7.38846 > 9.18781e-05 > 1 > 13_S_21_15_10_14 > 15_S_25_17_13_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 13_S_21_15_10_14 > 15_S_25_17_13_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > ZINC01584272-721 $$$$ ZINC01584272 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.8265 5.2288 -4.8180 C 0 0 0 0 0 0 1.8020 6.0868 -4.8050 N 0 0 0 0 0 0 -0.7042 6.6702 -3.0191 H 0 0 0 0 0 0 0.9051 5.9769 -3.8179 C 0 0 0 0 0 0 -0.1536 6.8309 -3.7643 O 0 0 0 0 0 0 1.0774 4.9780 -2.8593 C 0 0 0 0 0 0 2.2100 4.1327 -2.9838 C 0 0 0 0 0 0 3.1022 4.2377 -3.9639 N 0 0 0 0 0 0 2.2386 3.2025 -1.9564 N 0 0 0 0 0 0 1.1381 3.4932 -1.2550 C 0 0 0 0 0 0 0.4213 4.5350 -1.7219 N 0 0 0 0 0 0 -0.3972 4.8992 -1.2609 H 0 0 0 0 0 0 0.7562 2.8161 0.0356 C 0 0 1 0 0 0 -0.2863 3.0509 0.2557 H 0 0 0 0 0 0 0.9962 1.2954 0.0557 C 0 0 1 0 0 0 1.2347 0.9177 -0.9400 H 0 0 0 0 0 0 2.1650 1.1118 1.0308 C 0 0 1 0 0 0 2.9252 0.4571 0.6010 H 0 0 0 0 0 0 2.7255 2.5365 1.2205 C 0 0 1 0 0 0 3.4288 2.7409 0.4112 H 0 0 0 0 0 0 1.5763 3.3580 1.0617 O 0 0 0 0 0 0 3.3968 2.8272 2.5750 C 0 0 0 0 0 0 4.2216 3.9720 2.4748 O 0 0 0 0 0 0 1.7038 0.5241 2.2549 O 0 0 0 0 0 0 -0.1153 0.5839 0.5690 O 0 0 0 0 0 0 3.5270 5.3522 -5.6311 H 0 0 0 0 0 0 2.6469 2.9621 3.3559 H 0 0 0 0 0 0 4.0301 1.9902 2.8704 H 0 0 0 0 0 0 4.4791 4.2464 3.3420 H 0 0 0 0 0 0 2.4539 0.2258 2.7493 H 0 0 0 0 0 0 0.1755 0.3887 1.4623 H 0 0 0 0 0 0 1 26 1 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 2 4 2 0 0 0 3 5 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 28 1 0 0 0 23 29 1 0 0 0 24 30 1 0 0 0 25 31 1 0 0 0 M END > ZINC01584272 > 13_S_21_15_10_14 > 15_S_25_17_13_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > -41.2745 > 6.62944e-05 > 1 > 13_S_21_15_10_14 > 15_S_25_17_13_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 13_S_21_15_10_14 > 15_S_25_17_13_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > ZINC01584272-722 $$$$ ZINC01584272 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.3761 6.0971 -5.0132 C 0 0 0 0 0 0 1.0372 5.7118 -5.2590 N 0 0 0 0 0 0 0.5861 5.9970 -6.1166 H 0 0 0 0 0 0 0.3044 4.9712 -4.4036 C 0 0 0 0 0 0 -0.8544 4.6201 -4.5851 O 0 0 0 0 0 0 1.0480 4.6000 -3.1724 C 0 0 0 0 0 0 2.3282 5.0003 -2.9979 C 0 0 0 0 0 0 3.0349 5.7711 -3.9297 N 0 0 0 0 0 0 1.7089 3.8182 -1.2413 C 0 0 0 0 0 0 0.6617 3.8731 -2.0890 N 0 0 0 0 0 0 -0.2489 3.4399 -1.9488 H 0 0 0 0 0 0 1.7313 3.1413 0.0843 C 0 0 1 0 0 0 1.1795 3.7759 0.7810 H 0 0 0 0 0 0 1.1634 1.7258 0.0590 C 0 0 1 0 0 0 1.5271 1.1696 -0.8074 H 0 0 0 0 0 0 1.7355 1.1460 1.3438 C 0 0 1 0 0 0 1.8313 0.0598 1.2870 H 0 0 0 0 0 0 3.1167 1.8404 1.4404 C 0 0 1 0 0 0 3.8628 1.1624 1.0216 H 0 0 0 0 0 0 3.0481 2.9775 0.5739 O 0 0 0 0 0 0 3.5615 2.2855 2.8458 C 0 0 0 0 0 0 4.9403 2.5939 2.8087 O 0 0 0 0 0 0 0.8418 1.4756 2.4075 O 0 0 0 0 0 0 -0.2464 1.7400 0.1247 O 0 0 0 0 0 0 2.8152 6.6954 -5.8141 H 0 0 0 0 0 0 2.9844 3.1442 3.1922 H 0 0 0 0 0 0 3.4146 1.4785 3.5649 H 0 0 0 0 0 0 5.2260 2.8622 3.6711 H 0 0 0 0 0 0 1.0418 0.9348 3.1621 H 0 0 0 0 0 0 -0.4226 1.6858 1.0664 H 0 0 0 0 0 0 2.7323 4.5098 -1.7876 N 0 3 0 0 0 0 3.6430 4.6264 -1.3528 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 9 31 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 23 29 1 0 0 0 24 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC01584272 > 12_S_20_14_9_13 > 14_S_24_16_12_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 21.624 > 9.14102e-05 > 1 > 12_S_20_14_9_13 > 14_S_24_16_12_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_14_9_13 > 14_S_24_16_12_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > ZINC01584272-723 $$$$ ZINC01584272 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.2663 5.8673 -5.2994 C 0 0 0 0 0 0 1.0059 5.5130 -5.4203 N 0 0 0 0 0 0 3.9061 5.8031 -4.0639 H 0 0 0 0 0 0 0.2803 4.8042 -4.4518 C 0 0 0 0 0 0 -0.8964 4.4669 -4.5519 O 0 0 0 0 0 0 1.0241 4.4458 -3.2141 C 0 0 0 0 0 0 2.3075 4.7947 -3.0685 C 0 0 0 0 0 0 2.9385 5.5122 -4.1185 N 0 0 0 0 0 0 1.7084 3.7141 -1.2647 C 0 0 0 0 0 0 0.6412 3.7740 -2.0914 N 0 0 0 0 0 0 -0.2769 3.3753 -1.9054 H 0 0 0 0 0 0 1.7386 3.0866 0.0836 C 0 0 1 0 0 0 1.2336 3.7690 0.7706 H 0 0 0 0 0 0 1.1147 1.6957 0.1270 C 0 0 1 0 0 0 1.4375 1.0906 -0.7227 H 0 0 0 0 0 0 1.6913 1.1459 1.4233 C 0 0 1 0 0 0 1.7455 0.0554 1.4087 H 0 0 0 0 0 0 3.0994 1.7919 1.4659 C 0 0 1 0 0 0 3.8152 1.0657 1.0761 H 0 0 0 0 0 0 3.0605 2.8838 0.5407 O 0 0 0 0 0 0 3.5796 2.2961 2.8393 C 0 0 0 0 0 0 4.9631 2.5745 2.7595 O 0 0 0 0 0 0 0.8311 1.5521 2.4877 O 0 0 0 0 0 0 -0.2915 1.7741 0.2162 O 0 0 0 0 0 0 2.8302 6.4197 -6.0541 H 0 0 0 0 0 0 3.0271 3.1827 3.1542 H 0 0 0 0 0 0 3.4306 1.5282 3.5997 H 0 0 0 0 0 0 5.2764 2.8568 3.6079 H 0 0 0 0 0 0 1.0192 1.0294 3.2583 H 0 0 0 0 0 0 -0.4536 1.7565 1.1620 H 0 0 0 0 0 0 2.7449 4.3471 -1.8569 N 0 3 0 0 0 0 3.6675 4.4441 -1.4449 H 0 0 0 0 0 0 1 25 1 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 2 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 31 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 9 31 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 23 29 1 0 0 0 24 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC01584272 > 12_S_20_14_9_13 > 14_S_24_16_12_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 30.0098 > 0.00011859 > 1 > 12_S_20_14_9_13 > 14_S_24_16_12_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_14_9_13 > 14_S_24_16_12_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > ZINC01584272-724 $$$$ ZINC01584273 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.7791 4.0093 -0.3955 C 0 0 0 0 0 0 0.2723 3.6570 0.5071 C 0 0 0 0 0 0 -0.3790 3.6930 1.7091 C 0 0 0 0 0 0 0.1069 3.4471 3.0526 C 0 0 0 0 0 0 -0.7042 3.5532 4.0600 N 0 0 0 0 0 0 -2.0373 3.8935 3.8337 N 0 0 0 0 0 0 -2.6248 3.9561 4.6506 H 0 0 0 0 0 0 -2.6058 4.1366 2.6302 C 0 0 0 0 0 0 -3.7854 4.4310 2.4576 O 0 0 0 0 0 0 -1.6977 4.0278 1.5102 N 0 0 0 0 0 0 -1.9522 4.2214 0.1934 N 0 0 0 0 0 0 1.7147 3.3359 0.1843 C 0 0 1 0 0 0 2.3829 3.9082 0.8287 H 0 0 0 0 0 0 2.0544 1.8401 0.2819 C 0 0 2 0 0 0 3.1234 1.7354 0.4814 H 0 0 0 0 0 0 1.7524 1.3359 -1.1099 C 0 0 1 0 0 0 0.6764 1.2163 -1.2542 H 0 0 0 0 0 0 2.2826 2.4966 -1.9596 C 0 0 2 0 0 0 3.3654 2.4034 -2.0650 H 0 0 0 0 0 0 2.0004 3.6593 -1.1769 O 0 0 0 0 0 0 1.5974 2.6294 -3.3311 C 0 0 0 0 0 0 2.4166 3.3733 -4.2106 O 0 0 0 0 0 0 2.4338 0.1061 -1.2939 O 0 0 0 0 0 0 1.3236 1.0843 1.2248 O 0 0 0 0 0 0 -0.7232 4.1164 -1.4689 H 0 0 0 0 0 0 1.1526 3.1717 3.1925 H 0 0 0 0 0 0 1.4436 1.6451 -3.7749 H 0 0 0 0 0 0 0.6164 3.0958 -3.2341 H 0 0 0 0 0 0 1.9097 3.6314 -4.9662 H 0 0 0 0 0 0 2.3933 -0.1365 -2.2076 H 0 0 0 0 0 0 1.5071 0.1767 1.0156 H 0 0 0 0 0 0 1 11 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 12 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 24 31 1 0 0 0 M END > ZINC01584273 > 12_S_20_14_2_13 > 14_R_24_16_12_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 63.7985 > 5.16338e-05 > 1 > 12_S_20_14_2_13 > 14_R_24_16_12_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 12_S_20_14_2_13 > 14_R_24_16_12_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > ZINC01584273-725 $$$$ ZINC01587046 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.4726 1.5432 -4.7519 C 0 0 0 0 0 0 2.0425 1.9433 -3.6100 N 0 0 0 0 0 0 1.4521 2.3615 -2.8546 H 0 0 0 0 0 0 3.3982 1.6621 -3.7354 C 0 0 0 0 0 0 3.5169 1.0933 -5.0300 C 0 0 0 0 0 0 2.2872 1.0201 -5.6695 N 0 0 0 0 0 0 4.6752 0.6898 -5.5535 N 0 0 0 0 0 0 5.7164 0.8783 -4.7404 C 0 0 0 0 0 0 5.7473 1.3968 -3.5127 N 0 0 0 0 0 0 4.5756 1.7899 -2.9876 C 0 0 0 0 0 0 4.6728 2.4874 -1.3690 S 0 0 0 0 0 0 3.5574 1.4876 -0.3449 C 0 0 1 0 0 0 3.7785 0.4515 -0.6049 H 0 0 0 0 0 0 3.8112 1.6756 1.1688 C 0 0 1 0 0 0 4.8804 1.6146 1.3746 H 0 0 0 0 0 0 3.2498 3.0169 1.6863 C 0 0 1 0 0 0 3.8718 3.8281 1.3050 H 0 0 0 0 0 0 1.8008 3.2342 1.2337 C 0 0 1 0 0 0 1.5110 4.2670 1.4346 H 0 0 0 0 0 0 1.6749 2.9910 -0.2898 C 0 0 1 0 0 0 2.2515 3.7535 -0.8145 H 0 0 0 0 0 0 2.1851 1.6994 -0.6177 O 0 0 0 0 0 0 0.2523 3.0851 -0.8455 C 0 0 0 0 0 0 -0.7009 3.1611 -0.0387 O 0 0 0 0 0 0 0.9168 2.4120 1.9917 O 0 0 0 0 0 0 3.2577 3.0528 3.0997 O 0 0 0 0 0 0 3.1864 0.6048 1.8561 O 0 0 0 0 0 0 0.4065 1.6488 -4.9072 H 0 0 0 0 0 0 6.6724 0.5665 -5.1347 H 0 0 0 0 0 0 0.0839 2.5076 1.5056 H 0 0 0 0 0 0 2.4975 2.5264 3.3297 H 0 0 0 0 0 0 2.2513 0.7916 1.8027 H 0 0 0 0 0 0 0.1646 3.0151 -2.0923 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 2 0 0 0 23 33 1 0 0 0 25 30 1 0 0 0 26 31 1 0 0 0 27 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC01587046 > 12_S_11_22_14_13 > 14_R_27_12_16_15 > 16_R_26_14_18_17 > 18_S_25_20_16_19 > 20_R_22_23_18_21 > -78.9777 > 0.000162826 > 1 > 12_S_11_22_14_13 > 14_R_27_12_16_15 > 16_R_26_14_18_17 > 18_S_25_20_16_19 > 20_R_22_23_18_21 > 12_S_11_22_14_13 > 14_R_27_12_16_15 > 16_R_26_14_18_17 > 18_S_25_20_16_19 > 20_R_22_23_18_21 > ZINC01587046-726 $$$$ ZINC01587336 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 2.4106 0.5669 0.2716 C 0 0 0 0 0 0 1.3734 1.7004 0.1247 C 0 0 2 0 0 0 1.5440 2.4601 0.8895 H 0 0 0 0 0 0 -0.0929 1.2058 0.1689 C 0 0 2 0 0 0 -0.1253 0.1233 0.3047 H 0 0 0 0 0 0 -0.6696 1.5664 -1.2021 C 0 0 2 0 0 0 -1.3453 0.8072 -1.5985 H 0 0 0 0 0 0 0.5849 1.7332 -2.0619 C 0 0 2 0 0 0 0.9488 0.7510 -2.3676 H 0 0 0 0 0 0 1.5255 2.3032 -1.1581 O 0 0 0 0 0 0 0.4609 2.6115 -3.2665 C 0 0 0 0 0 0 -0.0862 2.3844 -4.4986 C 0 0 0 0 0 0 0.0984 3.6243 -5.1975 C 0 0 0 0 0 0 0.7194 4.5345 -4.4579 N 0 0 0 0 0 0 0.9248 3.9048 -3.2821 N 0 0 0 0 0 0 1.3650 4.3452 -2.4831 H 0 0 0 0 0 0 -0.3592 3.8003 -6.5715 C 0 0 0 0 0 0 -0.7254 3.9308 -7.6634 N 0 0 0 0 0 0 -0.6708 1.2237 -4.9379 O 0 0 0 0 0 0 -1.3853 2.7761 -1.0364 O 0 0 0 0 0 0 -0.8455 1.8333 1.2092 O 0 0 0 0 0 0 3.6629 1.1082 0.6397 O 0 0 0 0 0 0 2.1106 -0.1229 1.0617 H 0 0 0 0 0 0 2.5025 -0.0137 -0.6470 H 0 0 0 0 0 0 -1.0512 1.2865 -5.8035 H 0 0 0 0 0 0 -1.4856 2.8248 -0.0852 H 0 0 0 0 0 0 -0.3941 1.7101 2.0331 H 0 0 0 0 0 0 4.3294 0.4411 0.5654 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 3 0 0 0 19 25 1 0 0 0 20 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 M END > ZINC01587336 > 2_R_10_4_1_3 > 4_R_21_6_2_5 > 6_S_20_4_8_7 > 8_R_10_6_11_9 > 70.9543 > 0.00012222 > 1 > 2_R_10_4_1_3 > 4_R_21_6_2_5 > 6_S_20_4_8_7 > 8_R_10_6_11_9 > 2_R_10_4_1_3 > 4_R_21_6_2_5 > 6_S_20_4_8_7 > 8_R_10_6_11_9 > ZINC01587336-727 $$$$ ZINC01587353 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -3.6459 3.0579 3.7773 C 0 0 0 0 0 0 -2.2730 3.6285 4.0537 C 0 0 0 0 0 0 -1.8703 3.5164 5.3821 N 0 0 0 0 0 0 -2.4743 3.0851 6.0618 H 0 0 0 0 0 0 -0.6818 3.9691 5.8252 C 0 0 0 0 0 0 -0.3674 3.8484 7.0053 O 0 0 0 0 0 0 0.1584 4.5887 4.8026 C 0 0 0 0 0 0 -0.2684 4.6672 3.5165 C 0 0 0 0 0 0 -1.5299 4.1734 3.1467 N 0 0 0 0 0 0 0.5687 5.3168 2.4254 C 0 0 2 0 0 0 -0.0551 5.4290 1.5377 H 0 0 0 0 0 0 1.8184 4.4786 2.0686 C 0 0 2 0 0 0 2.4706 4.3986 2.9396 H 0 0 0 0 0 0 2.5956 5.0056 0.8448 C 0 0 2 0 0 0 2.0607 5.8405 0.3872 H 0 0 0 0 0 0 2.6589 3.8161 -0.1017 C 0 0 1 0 0 0 3.5483 3.2114 0.0890 H 0 0 0 0 0 0 1.4077 3.0285 0.2906 C 0 0 2 0 0 0 0.5135 3.5030 -0.1198 H 0 0 0 0 0 0 1.4145 3.1584 1.7029 O 0 0 0 0 0 0 1.4595 1.5329 -0.0438 C 0 0 0 0 0 0 0.2014 0.9703 0.2577 O 0 0 0 0 0 0 2.6411 4.2841 -1.4376 O 0 0 0 0 0 0 3.9158 5.3987 1.1544 O 0 0 0 0 0 0 1.0553 6.9690 2.8973 Cl 0 0 0 0 0 0 -3.5764 2.2668 3.0303 H 0 0 0 0 0 0 -4.1049 2.6425 4.6748 H 0 0 0 0 0 0 -4.3007 3.8372 3.3868 H 0 0 0 0 0 0 1.1236 4.9832 5.0855 H 0 0 0 0 0 0 2.2448 1.0290 0.5217 H 0 0 0 0 0 0 1.6651 1.3800 -1.1036 H 0 0 0 0 0 0 -0.0116 1.2264 1.1457 H 0 0 0 0 0 0 2.6499 3.5425 -2.0245 H 0 0 0 0 0 0 4.3131 5.6809 0.3425 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 25 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 M END > ZINC01587353 > 10_R_25_12_8_11 > 12_S_20_10_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 7.3102 > 9.80766e-05 > 1 > 10_R_25_12_8_11 > 12_S_20_10_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 10_R_25_12_8_11 > 12_S_20_10_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > ZINC01587353-728 $$$$ ZINC01587353 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.8772 2.4988 3.6019 C 0 0 0 0 0 0 -2.0340 3.6309 4.1400 C 0 0 0 0 0 0 -2.3246 4.1989 5.2696 N 0 0 0 0 0 0 -0.7410 3.5145 2.4415 H 0 0 0 0 0 0 -1.5082 5.2441 5.7308 C 0 0 0 0 0 0 -1.7377 5.8194 6.7923 O 0 0 0 0 0 0 -0.3614 5.6317 4.8973 C 0 0 0 0 0 0 -0.1272 4.9964 3.7262 C 0 0 0 0 0 0 -0.9691 3.9720 3.3259 N 0 0 0 0 0 0 1.0512 5.3106 2.7935 C 0 0 2 0 0 0 0.7169 6.0802 2.0959 H 0 0 0 0 0 0 1.5779 4.0928 1.9859 C 0 0 2 0 0 0 1.9031 3.3166 2.6813 H 0 0 0 0 0 0 2.7132 4.4347 0.9941 C 0 0 2 0 0 0 3.0305 5.4772 1.0572 H 0 0 0 0 0 0 2.1389 4.1067 -0.3778 C 0 0 1 0 0 0 2.8799 3.7006 -1.0685 H 0 0 0 0 0 0 1.0164 3.1058 -0.0805 C 0 0 2 0 0 0 0.2374 3.1506 -0.8434 H 0 0 0 0 0 0 0.5246 3.5579 1.1737 O 0 0 0 0 0 0 1.5077 1.6501 0.0711 C 0 0 0 0 0 0 0.3978 0.7734 0.0367 O 0 0 0 0 0 0 1.5998 5.2799 -0.9585 O 0 0 0 0 0 0 3.8390 3.6079 1.2265 O 0 0 0 0 0 0 2.4225 6.0270 3.6942 Cl 0 0 0 0 0 0 -3.3381 2.7828 2.6557 H 0 0 0 0 0 0 -2.2677 1.6089 3.4432 H 0 0 0 0 0 0 -3.6725 2.2439 4.3037 H 0 0 0 0 0 0 0.2788 6.4306 5.2405 H 0 0 0 0 0 0 2.0751 1.5050 0.9913 H 0 0 0 0 0 0 2.1692 1.3874 -0.7553 H 0 0 0 0 0 0 0.6932 -0.1031 0.2355 H 0 0 0 0 0 0 1.0467 5.0311 -1.6846 H 0 0 0 0 0 0 4.6031 4.0527 0.8885 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 29 1 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 25 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 M END > ZINC01587353 > 10_R_25_12_8_11 > 12_S_20_10_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 24.0839 > 0.000100667 > 1 > 10_R_25_12_8_11 > 12_S_20_10_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 10_R_25_12_8_11 > 12_S_20_10_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > ZINC01587353-729 $$$$ ZINC01587353 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -3.3485 2.8368 3.5237 C 0 0 0 0 0 0 -2.1147 3.5572 4.0159 C 0 0 0 0 0 0 -1.9206 3.5851 5.3262 N 0 0 0 0 0 0 0.1527 4.7521 7.3369 H 0 0 0 0 0 0 -0.8329 4.2203 5.7737 C 0 0 0 0 0 0 -0.6161 4.2581 7.1138 O 0 0 0 0 0 0 0.0693 4.8333 4.9012 C 0 0 0 0 0 0 -0.2345 4.7500 3.5306 C 0 0 0 0 0 0 -1.3327 4.1054 3.0944 N 0 0 0 0 0 0 0.6701 5.3529 2.4651 C 0 0 2 0 0 0 0.0603 5.5045 1.5740 H 0 0 0 0 0 0 1.8767 4.4517 2.1085 C 0 0 2 0 0 0 2.5370 4.3785 2.9738 H 0 0 0 0 0 0 2.6409 4.9190 0.8537 C 0 0 2 0 0 0 2.1595 5.7987 0.4211 H 0 0 0 0 0 0 2.5744 3.7334 -0.1018 C 0 0 1 0 0 0 3.4476 3.0870 0.0117 H 0 0 0 0 0 0 1.3232 2.9968 0.3796 C 0 0 2 0 0 0 0.4210 3.5077 0.0355 H 0 0 0 0 0 0 1.4476 3.1289 1.7846 O 0 0 0 0 0 0 1.2838 1.4998 0.0506 C 0 0 0 0 0 0 0.0160 1.0029 0.4194 O 0 0 0 0 0 0 2.4698 4.2164 -1.4274 O 0 0 0 0 0 0 3.9965 5.2125 1.1177 O 0 0 0 0 0 0 1.2315 6.9789 2.9558 Cl 0 0 0 0 0 0 -3.1816 2.4141 2.5330 H 0 0 0 0 0 0 -3.6164 2.0251 4.2001 H 0 0 0 0 0 0 -4.1860 3.5312 3.4686 H 0 0 0 0 0 0 0.9554 5.3460 5.2428 H 0 0 0 0 0 0 2.0715 0.9581 0.5763 H 0 0 0 0 0 0 1.4244 1.3337 -1.0179 H 0 0 0 0 0 0 -0.1484 1.2838 1.3112 H 0 0 0 0 0 0 2.3838 3.4823 -2.0181 H 0 0 0 0 0 0 4.3929 5.4529 0.2915 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 5 2 0 0 0 4 6 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 29 1 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 25 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 M END > ZINC01587353 > 10_R_25_12_8_11 > 12_S_20_10_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > -74.3385 > 6.34785e-05 > 1 > 10_R_25_12_8_11 > 12_S_20_10_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 10_R_25_12_8_11 > 12_S_20_10_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > ZINC01587353-730 $$$$ ZINC01587354 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.3305 0.2142 -0.7293 C 0 0 0 0 0 0 1.1776 -0.5769 -0.0263 C 0 0 0 0 0 0 2.1030 -0.0151 0.8662 N 0 0 0 0 0 0 2.1605 1.2714 1.0058 C 0 0 0 0 0 0 1.3126 2.1091 0.2824 N 0 0 0 0 0 0 1.3746 3.1070 0.4015 H 0 0 0 0 0 0 0.3876 1.6648 -0.5882 C 0 0 0 0 0 0 -0.3299 2.4535 -1.1957 O 0 0 0 0 0 0 1.1352 -2.0941 -0.1250 C 0 0 2 0 0 0 1.7159 -2.4997 0.7055 H 0 0 0 0 0 0 1.7574 -2.6094 -1.4402 C 0 0 1 0 0 0 2.7161 -2.1109 -1.5952 H 0 0 0 0 0 0 1.9684 -4.1335 -1.4793 C 0 0 1 0 0 0 1.3391 -4.6441 -0.7487 H 0 0 0 0 0 0 1.5620 -4.5132 -2.8965 C 0 0 1 0 0 0 1.1587 -5.5265 -2.9391 H 0 0 0 0 0 0 0.4853 -3.4656 -3.2145 C 0 0 1 0 0 0 -0.4425 -3.7773 -2.7303 H 0 0 0 0 0 0 0.9473 -2.2844 -2.5729 O 0 0 0 0 0 0 0.2340 -3.1808 -4.7019 C 0 0 0 0 0 0 -0.9508 -2.4252 -4.8261 O 0 0 0 0 0 0 2.6984 -4.4334 -3.7631 O 0 0 0 0 0 0 3.3211 -4.4979 -1.3197 O 0 0 0 0 0 0 -0.5277 -2.7228 0.0779 Cl 0 0 0 0 0 0 -0.3922 -0.2217 -1.4036 H 0 0 0 0 0 0 2.8523 1.7828 1.6772 H 0 0 0 0 0 0 1.0726 -2.6434 -5.1471 H 0 0 0 0 0 0 0.1050 -4.1118 -5.2546 H 0 0 0 0 0 0 -0.8546 -1.6551 -4.2814 H 0 0 0 0 0 0 2.4414 -4.7049 -4.6323 H 0 0 0 0 0 0 3.6469 -4.4692 -2.2194 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 24 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 M END > ZINC01587354 > 9_R_24_11_2_10 > 11_R_19_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > 7.94259 > 0.000108873 > 1 > 9_R_24_11_2_10 > 11_R_19_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > 9_R_24_11_2_10 > 11_R_19_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > ZINC01587354-731 $$$$ ZINC01587354 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.0267 0.3008 -0.1891 C 0 0 0 0 0 0 1.0650 -0.5521 -0.0491 C 0 0 0 0 0 0 2.3281 -0.0621 0.2549 N 0 0 0 0 0 0 2.4907 1.3084 0.3917 C 0 0 0 0 0 0 1.5372 2.1798 0.2647 N 0 0 0 0 0 0 3.1003 -0.7064 0.3546 H 0 0 0 0 0 0 0.2376 1.7441 -0.0343 C 0 0 0 0 0 0 -0.6935 2.5355 -0.1627 O 0 0 0 0 0 0 0.9569 -2.0699 -0.1753 C 0 0 2 0 0 0 1.4732 -2.4965 0.6863 H 0 0 0 0 0 0 1.6446 -2.6026 -1.4498 C 0 0 1 0 0 0 2.6084 -2.1075 -1.5797 H 0 0 0 0 0 0 1.8686 -4.1222 -1.4503 C 0 0 1 0 0 0 1.1697 -4.6347 -0.7873 H 0 0 0 0 0 0 1.6179 -4.5108 -2.8995 C 0 0 1 0 0 0 1.2494 -5.5348 -2.9832 H 0 0 0 0 0 0 0.5483 -3.4914 -3.3218 C 0 0 1 0 0 0 -0.4148 -3.8393 -2.9421 H 0 0 0 0 0 0 0.8904 -2.3006 -2.6234 O 0 0 0 0 0 0 0.4466 -3.1956 -4.8245 C 0 0 0 0 0 0 -0.7429 -2.4763 -5.0631 O 0 0 0 0 0 0 2.8369 -4.3974 -3.6400 O 0 0 0 0 0 0 3.2041 -4.4544 -1.1434 O 0 0 0 0 0 0 -0.7216 -2.6842 -0.0702 Cl 0 0 0 0 0 0 -0.9658 -0.0545 -0.4231 H 0 0 0 0 0 0 3.5114 1.6194 0.6217 H 0 0 0 0 0 0 1.3089 -2.6253 -5.1731 H 0 0 0 0 0 0 0.4069 -4.1224 -5.3977 H 0 0 0 0 0 0 -0.7334 -1.7162 -4.4957 H 0 0 0 0 0 0 2.6778 -4.6596 -4.5357 H 0 0 0 0 0 0 3.6153 -4.4567 -2.0089 H 0 0 0 0 0 0 1 25 1 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 6 1 0 0 0 3 4 1 0 0 0 4 26 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 24 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 M END > ZINC01587354 > 9_R_24_11_2_10 > 11_R_19_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > 30.0181 > 0.000110087 > 1 > 9_R_24_11_2_10 > 11_R_19_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > 9_R_24_11_2_10 > 11_R_19_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > ZINC01587354-732 $$$$ ZINC01587354 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.0966 0.1900 -0.3590 C 0 0 0 0 0 0 1.1452 -0.6369 0.0822 C 0 0 0 0 0 0 2.2548 -0.1194 0.6346 N 0 0 0 0 0 0 2.3099 1.2018 0.7528 C 0 0 0 0 0 0 1.3769 2.0638 0.3757 N 0 0 0 0 0 0 -1.4554 1.9901 -0.9211 H 0 0 0 0 0 0 0.2715 1.5637 -0.1806 C 0 0 0 0 0 0 -0.6970 2.4292 -0.5788 O 0 0 0 0 0 0 1.1028 -2.1523 -0.0643 C 0 0 2 0 0 0 1.7117 -2.5705 0.7391 H 0 0 0 0 0 0 1.6828 -2.6393 -1.4075 C 0 0 1 0 0 0 2.6341 -2.1333 -1.5825 H 0 0 0 0 0 0 1.9149 -4.1571 -1.4695 C 0 0 1 0 0 0 1.2440 -4.6947 -0.7978 H 0 0 0 0 0 0 1.6018 -4.4965 -2.9184 C 0 0 1 0 0 0 1.2519 -5.5250 -3.0239 H 0 0 0 0 0 0 0.4940 -3.4850 -3.2494 C 0 0 1 0 0 0 -0.4430 -3.8673 -2.8389 H 0 0 0 0 0 0 0.8438 -2.3141 -2.5212 O 0 0 0 0 0 0 0.3154 -3.1355 -4.7334 C 0 0 0 0 0 0 -0.8847 -2.4088 -4.8817 O 0 0 0 0 0 0 2.7786 -4.3256 -3.7127 O 0 0 0 0 0 0 3.2577 -4.5133 -1.2325 O 0 0 0 0 0 0 -0.5536 -2.7910 0.1816 Cl 0 0 0 0 0 0 -0.7847 -0.2317 -0.8179 H 0 0 0 0 0 0 3.2025 1.6131 1.1997 H 0 0 0 0 0 0 1.1584 -2.5516 -5.1059 H 0 0 0 0 0 0 0.2461 -4.0415 -5.3363 H 0 0 0 0 0 0 -0.8252 -1.6496 -4.3175 H 0 0 0 0 0 0 2.5950 -4.5969 -4.6008 H 0 0 0 0 0 0 3.6541 -4.4334 -2.1000 H 0 0 0 0 0 0 1 25 1 0 0 0 1 7 2 0 0 0 1 2 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 26 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 24 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 M END > ZINC01587354 > 9_R_24_11_2_10 > 11_R_19_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > -73.1378 > 0.000122247 > 1 > 9_R_24_11_2_10 > 11_R_19_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > 9_R_24_11_2_10 > 11_R_19_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > ZINC01587354-733 $$$$ ZINC01588283 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.5992 2.8368 5.9684 C 0 0 0 0 0 0 -4.5260 3.9116 5.7755 C 0 0 0 0 0 0 -3.5848 3.4634 4.8148 O 0 0 0 0 0 0 -2.5472 4.2527 4.4907 C 0 0 0 0 0 0 -2.3413 5.3697 4.9691 O 0 0 0 0 0 0 -1.6608 3.6379 3.4833 C 0 0 0 0 0 0 -1.7979 2.3612 2.8739 C 0 0 0 0 0 0 -0.8164 2.1219 2.0063 N 0 0 0 0 0 0 -0.0146 3.2273 2.0381 N 0 0 0 0 0 0 -0.5268 4.1486 2.9287 C 0 0 0 0 0 0 0.0497 5.3592 3.1714 O 0 0 0 0 0 0 1.2511 3.3168 1.2237 C 0 0 2 0 0 0 1.5409 4.3669 1.2804 H 0 0 0 0 0 0 1.0202 2.8041 -0.2011 C 0 0 2 0 0 0 -0.0242 2.9543 -0.4826 H 0 0 0 0 0 0 1.4180 1.3272 -0.1153 C 0 0 1 0 0 0 2.1003 1.0474 -0.9191 H 0 0 0 0 0 0 2.0667 1.1493 1.2774 C 0 0 2 0 0 0 1.4142 0.5737 1.9365 H 0 0 0 0 0 0 2.2030 2.4710 1.7880 O 0 0 0 0 0 0 3.4629 0.5067 1.2179 C 0 0 0 0 0 0 3.8485 0.0311 2.4950 O 0 0 0 0 0 0 0.2487 0.5409 -0.2131 O 0 0 0 0 0 0 1.8129 3.4891 -1.1530 O 0 0 0 0 0 0 -6.3382 3.1548 6.7039 H 0 0 0 0 0 0 -6.1235 2.6333 5.0344 H 0 0 0 0 0 0 -5.1601 1.9023 6.3187 H 0 0 0 0 0 0 -4.0219 4.1143 6.7218 H 0 0 0 0 0 0 -4.9827 4.8441 5.4402 H 0 0 0 0 0 0 -2.5634 1.6140 3.0282 H 0 0 0 0 0 0 -0.4556 5.7819 3.8545 H 0 0 0 0 0 0 3.4508 -0.3466 0.5384 H 0 0 0 0 0 0 4.1973 1.2166 0.8349 H 0 0 0 0 0 0 4.7607 -0.2127 2.4682 H 0 0 0 0 0 0 -0.3020 0.7994 0.5239 H 0 0 0 0 0 0 1.6095 3.1329 -2.0052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC01588283 > 12_S_20_9_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 41.7298 > 7.26438e-05 > 1 > 12_S_20_9_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 12_S_20_9_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > ZINC01588283-734 $$$$ ZINC01588620 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -2.2666 3.6911 -5.0406 C 0 0 0 0 0 0 -3.4495 3.7778 -4.2834 N 0 0 0 0 0 0 -4.2888 4.1328 -4.7102 H 0 0 0 0 0 0 -3.5519 3.4089 -2.9929 C 0 0 0 0 0 0 -4.6082 3.4915 -2.3702 O 0 0 0 0 0 0 -2.2810 2.8983 -2.4157 C 0 0 0 0 0 0 -1.1347 2.8405 -3.2335 C 0 0 0 0 0 0 -1.1365 3.2432 -4.5744 N 0 0 0 0 0 0 -0.1150 2.3613 -2.5750 N 0 0 0 0 0 0 -0.6520 2.1586 -1.3369 N 0 0 1 0 0 0 -1.9806 2.4488 -1.2221 N 0 0 0 0 0 0 0.1021 1.5437 -0.1931 C 0 0 1 0 0 0 -0.3473 1.9738 0.7024 H 0 0 0 0 0 0 0.0260 0.0071 -0.2910 C 0 0 1 0 0 0 -0.4498 -0.2765 -1.2331 H 0 0 0 0 0 0 1.4955 -0.3783 -0.2735 C 0 0 2 0 0 0 1.8523 -0.4871 0.7530 H 0 0 0 0 0 0 2.1734 0.8317 -0.9204 C 0 0 1 0 0 0 2.0088 0.8285 -1.9994 H 0 0 0 0 0 0 1.4541 1.8911 -0.2942 O 0 0 0 0 0 0 3.6699 0.9448 -0.5876 C 0 0 0 0 0 0 4.2934 1.9128 -1.4115 O 0 0 0 0 0 0 1.6661 -1.5906 -0.9766 O 0 0 0 0 0 0 -0.6095 -0.6204 0.8129 O 0 0 0 0 0 0 -2.3803 4.0358 -6.0696 H 0 0 0 0 0 0 3.8172 1.1892 0.4648 H 0 0 0 0 0 0 4.1561 -0.0149 -0.7691 H 0 0 0 0 0 0 5.2037 1.9820 -1.1697 H 0 0 0 0 0 0 1.1037 -2.2258 -0.5549 H 0 0 0 0 0 0 -1.5295 -0.3954 0.7963 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 23 29 1 0 0 0 24 30 1 0 0 0 M END > ZINC01588620 > 12_R_20_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 40.0422 > 0.000130204 > 1 > 10_R_9_11_12 > 12_R_20_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 10_R_9_11_12 > 12_R_20_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC01588620-735 $$$$ ZINC01589650 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 3.9131 -4.2808 0.8382 C 0 0 0 0 0 0 2.6271 -3.5856 1.0540 N 0 0 0 0 0 0 2.4947 -2.3010 0.6479 C 0 0 0 0 0 0 3.4529 -1.6287 0.2484 O 0 0 0 0 0 0 1.0834 -1.6685 0.6154 C 0 0 2 0 0 0 0.2571 -2.3163 1.7530 C 0 0 0 0 0 0 -0.6744 -1.6664 2.2422 O 0 0 0 0 0 0 0.5245 -3.5931 2.1141 N 0 0 0 0 0 0 1.6407 -4.2636 1.7070 C 0 0 0 0 0 0 1.7900 -5.4529 1.9991 O 0 0 0 0 0 0 -0.4072 -4.3033 3.0152 C 0 0 0 0 0 0 1.1868 -0.1940 0.7781 N 0 0 1 0 0 0 0.0208 0.5430 0.4369 N 0 0 0 0 0 0 -0.0406 1.3955 -0.5906 C 0 0 0 0 0 0 -1.0312 2.0532 -0.8480 O 0 0 0 0 0 0 1.0542 1.4472 -1.3254 N 0 0 0 0 0 0 0.4642 -1.8916 -0.6363 O 0 0 0 0 0 0 4.4310 -4.4179 1.7885 H 0 0 0 0 0 0 3.7566 -5.2680 0.3994 H 0 0 0 0 0 0 4.5971 -3.7607 0.1655 H 0 0 0 0 0 0 0.0895 -4.5488 3.9553 H 0 0 0 0 0 0 -1.3123 -3.7488 3.2671 H 0 0 0 0 0 0 -0.7386 -5.2397 2.5625 H 0 0 0 0 0 0 1.4867 0.0423 1.7227 H 0 0 0 0 0 0 -0.7882 0.4765 1.0460 H 0 0 0 0 0 0 1.8325 0.8577 -1.0757 H 0 0 0 0 0 0 1.0685 2.0633 -2.1199 H 0 0 0 0 0 0 -0.2972 -1.3305 -0.6565 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 21 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC01589650 > -42.465 > 0.000145585 > 1 > 5_ANS_3_6_12_17 > 12_S_13_5_24 > 5_ANS_3_6_12_17 > 12_S_13_5_24 > ZINC01589650-736 $$$$ ZINC01590997 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.6395 2.7025 -4.6622 C 0 0 0 0 0 0 -2.3306 2.2390 -3.4091 C 0 0 0 0 0 0 -1.1826 1.4624 -3.4885 N 0 0 0 0 0 0 -0.7855 1.4432 -4.8133 C 0 0 0 0 0 0 -1.6560 2.1952 -5.5550 C 0 0 0 0 0 0 -1.4068 2.3060 -7.0025 C 0 0 0 0 0 0 -2.1251 2.9580 -7.7580 O 0 0 0 0 0 0 -0.3305 1.6386 -7.4480 N 0 0 0 0 0 0 -0.1484 1.7046 -8.4322 H 0 0 0 0 0 0 0.4955 0.8915 -6.5991 C 0 0 0 0 0 0 0.3168 0.7659 -5.3168 N 0 0 0 0 0 0 1.5399 0.2856 -7.2570 N 0 0 0 0 0 0 -0.5285 0.7807 -2.3865 C 0 0 0 0 0 0 -0.7797 1.4870 -1.2130 O 0 0 0 0 0 0 -0.0394 1.0009 -0.1052 C 0 0 0 0 0 0 -0.4819 1.7631 1.1500 C 0 0 0 0 0 0 -1.6239 1.1460 1.7118 O 0 0 0 0 0 0 -3.4776 3.3349 -4.9156 H 0 0 0 0 0 0 -2.8172 2.3890 -2.4557 H 0 0 0 0 0 0 1.7346 0.3401 -8.2431 H 0 0 0 0 0 0 2.2035 -0.2818 -6.7511 H 0 0 0 0 0 0 0.5416 0.7438 -2.5978 H 0 0 0 0 0 0 -0.9252 -0.2335 -2.3251 H 0 0 0 0 0 0 -0.1646 -0.0756 0.0262 H 0 0 0 0 0 0 1.0204 1.1860 -0.2874 H 0 0 0 0 0 0 0.3130 1.7454 1.8965 H 0 0 0 0 0 0 -0.6825 2.8096 0.9155 H 0 0 0 0 0 0 -2.0289 1.7483 2.3168 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 20 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC01590997 > -28.3768 > 0.000122536 > 1 > ZINC01590997-737 $$$$ ZINC01590997 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -3.0677 0.9947 -5.4611 C 0 0 0 0 0 0 -3.0222 0.0524 -4.4617 C 0 0 0 0 0 0 -1.8416 0.2038 -3.7437 N 0 0 0 0 0 0 -1.1773 1.2671 -4.3315 C 0 0 0 0 0 0 -1.8798 1.7728 -5.3776 C 0 0 0 0 0 0 -1.3084 2.9269 -6.1356 C 0 0 0 0 0 0 -1.9253 3.3719 -7.1016 O 0 0 0 0 0 0 -0.0863 3.4665 -5.6970 N 0 0 0 0 0 0 0.4797 1.4774 -3.1427 H 0 0 0 0 0 0 0.5072 2.9354 -4.6746 C 0 0 0 0 0 0 0.0283 1.8432 -3.9808 N 0 0 0 0 0 0 1.6816 3.4520 -4.1990 N 0 0 0 0 0 0 -1.4358 -0.6471 -2.6292 C 0 0 0 0 0 0 -0.3135 -0.1343 -1.9786 O 0 0 0 0 0 0 -0.5806 0.8829 -1.0220 C 0 0 0 0 0 0 0.7696 1.2968 -0.4256 C 0 0 0 0 0 0 1.5339 2.0071 -1.3864 O 0 0 0 0 0 0 -3.8604 1.1220 -6.1842 H 0 0 0 0 0 0 -3.7294 -0.7229 -4.2044 H 0 0 0 0 0 0 2.0986 4.2667 -4.6219 H 0 0 0 0 0 0 2.1040 3.1693 -3.3281 H 0 0 0 0 0 0 -1.1679 -1.6182 -3.0471 H 0 0 0 0 0 0 -2.2773 -0.7821 -1.9475 H 0 0 0 0 0 0 -1.0993 1.7380 -1.4585 H 0 0 0 0 0 0 -1.2205 0.4823 -0.2343 H 0 0 0 0 0 0 0.6098 1.9413 0.4401 H 0 0 0 0 0 0 1.3205 0.4210 -0.0787 H 0 0 0 0 0 0 2.3697 2.2092 -0.9872 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 20 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC01590997 > -50.8629 > 0.000102578 > 1 > ZINC01590997-738 $$$$ ZINC01590997 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.6928 2.5598 -4.6356 C 0 0 0 0 0 0 -2.3080 2.0988 -3.4007 C 0 0 0 0 0 0 -1.1114 1.3951 -3.5026 N 0 0 0 0 0 0 -0.7068 1.3866 -4.8293 C 0 0 0 0 0 0 -1.6846 2.1153 -5.5554 C 0 0 0 0 0 0 -1.4319 2.2126 -6.9376 C 0 0 0 0 0 0 -2.2938 2.8832 -7.7511 O 0 0 0 0 0 0 -0.3326 1.6345 -7.4539 N 0 0 0 0 0 0 -3.0057 3.2472 -7.2526 H 0 0 0 0 0 0 0.4881 0.9889 -6.6414 C 0 0 0 0 0 0 0.4068 0.7909 -5.3372 N 0 0 0 0 0 0 1.5751 0.4403 -7.2368 N 0 0 0 0 0 0 -0.4068 0.7559 -2.4069 C 0 0 0 0 0 0 -0.7800 1.3761 -1.2171 O 0 0 0 0 0 0 -0.2287 0.7505 -0.0687 C 0 0 0 0 0 0 -0.7471 1.4760 1.1792 C 0 0 0 0 0 0 -2.0330 0.9929 1.5170 O 0 0 0 0 0 0 -3.5756 3.1378 -4.8652 H 0 0 0 0 0 0 -2.7852 2.2116 -2.4347 H 0 0 0 0 0 0 1.5616 0.3858 -8.2422 H 0 0 0 0 0 0 2.0916 -0.2476 -6.7158 H 0 0 0 0 0 0 0.6676 0.8559 -2.5771 H 0 0 0 0 0 0 -0.6769 -0.3016 -2.4079 H 0 0 0 0 0 0 -0.4719 -0.3131 -0.0300 H 0 0 0 0 0 0 0.8583 0.8350 -0.1127 H 0 0 0 0 0 0 -0.0813 1.2848 2.0218 H 0 0 0 0 0 0 -0.7677 2.5551 1.0206 H 0 0 0 0 0 0 -2.3863 1.5251 2.2135 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 20 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC01590997 > -100.047 > 6.78851e-05 > 1 > ZINC01590997-739 $$$$ ZINC01591020 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 1.5381 6.4344 3.4095 C 0 0 0 0 0 0 1.5981 7.7520 3.1773 N 0 0 0 0 0 0 2.0000 8.1907 1.9686 C 0 0 0 0 0 0 2.3410 7.2453 0.9780 C 0 0 0 0 0 0 2.2179 5.8990 1.3687 C 0 0 0 0 0 0 1.8338 5.4221 2.5891 N 0 0 0 0 0 0 2.6049 5.2414 0.2183 N 0 0 0 0 0 0 2.9570 6.1194 -0.7690 N 0 0 0 0 0 0 2.7962 7.3338 -0.3279 N 0 0 0 0 0 0 2.7022 3.8127 -0.0220 C 0 0 0 0 0 0 1.3742 3.0783 0.2431 C 0 0 2 0 0 0 1.1002 3.1575 1.2965 H 0 0 0 0 0 0 1.4102 1.5947 -0.1513 C 0 0 0 0 0 0 0.0904 1.0790 -0.0570 O 0 0 0 0 0 0 0.3306 3.6301 -0.5251 O 0 0 0 0 0 0 2.0553 9.5156 1.7892 N 0 0 0 0 0 0 1.2127 6.1521 4.4004 H 0 0 0 0 0 0 3.4864 3.4157 0.6227 H 0 0 0 0 0 0 3.0222 3.6502 -1.0522 H 0 0 0 0 0 0 2.0808 1.0371 0.5046 H 0 0 0 0 0 0 1.7725 1.4709 -1.1736 H 0 0 0 0 0 0 0.1043 0.1594 -0.2825 H 0 0 0 0 0 0 -0.3296 2.9409 -0.5269 H 0 0 0 0 0 0 1.6963 10.1422 2.4919 H 0 0 0 0 0 0 2.2537 9.8923 0.8731 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 21 1 0 0 0 14 22 1 0 0 0 15 23 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 M END > ZINC01591020 > 11_R_15_13_10_12 > -35.4867 > 0.000101841 > 1 > 11_R_15_13_10_12 > 11_R_15_13_10_12 > ZINC01591020-740 $$$$ ZINC01591621 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 5.0996 1.2927 -1.3365 C 0 0 0 0 0 0 3.6680 1.6198 -0.9090 C 0 0 0 0 0 0 3.4943 1.1918 0.4342 O 0 0 0 0 0 0 2.2635 1.4340 0.9912 C 0 0 0 0 0 0 2.0492 1.0834 2.2777 C 0 0 0 0 0 0 0.8539 1.3998 3.0572 C 0 0 0 0 0 0 0.8219 1.2502 4.2755 O 0 0 0 0 0 0 -0.3306 1.9473 2.5596 N 0 0 0 0 0 0 -0.8805 1.7968 1.1832 C 0 0 2 0 0 0 -1.7315 1.1216 1.2955 H 0 0 0 0 0 0 0.0881 1.3219 0.1149 C 0 0 2 0 0 0 0.2180 0.2374 0.1482 H 0 0 0 0 0 0 1.3270 2.0066 0.1762 O 0 0 0 0 0 0 -0.6365 1.7890 -1.1347 C 0 0 2 0 0 0 0.0656 1.9600 -1.9522 H 0 0 0 0 0 0 -1.2902 3.1121 -0.6687 C 0 0 2 0 0 0 -0.6196 3.9302 -0.9378 H 0 0 0 0 0 0 -1.3208 3.0434 0.7598 O 0 0 0 0 0 0 -2.7045 3.3958 -1.2110 C 0 0 0 0 0 0 -2.9902 4.7793 -1.1334 O 0 0 0 0 0 0 -1.5635 0.7954 -1.5524 O 0 0 0 0 0 0 3.1007 0.4613 3.0204 C 0 0 0 0 0 0 3.9727 -0.0665 3.5763 N 0 0 0 0 0 0 5.2826 1.6043 -2.3648 H 0 0 0 0 0 0 5.8222 1.8012 -0.6978 H 0 0 0 0 0 0 5.2915 0.2215 -1.2700 H 0 0 0 0 0 0 2.9601 1.1110 -1.5655 H 0 0 0 0 0 0 3.4933 2.6940 -0.9923 H 0 0 0 0 0 0 -1.0122 2.1676 3.2689 H 0 0 0 0 0 0 -2.7751 3.1090 -2.2605 H 0 0 0 0 0 0 -3.4498 2.8161 -0.6647 H 0 0 0 0 0 0 -3.9195 4.9106 -1.2464 H 0 0 0 0 0 0 -1.7945 0.9539 -2.4562 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 23 3 0 0 0 M END > ZINC01591621 > 9_S_18_8_11_10 > 11_R_13_9_14_12 > 14_S_21_11_16_15 > 16_R_18_14_19_17 > 50.8637 > 6.01101e-05 > 1 > 9_S_18_8_11_10 > 11_R_13_9_14_12 > 14_S_21_11_16_15 > 16_R_18_14_19_17 > 9_S_18_8_11_10 > 11_R_13_9_14_12 > 14_S_21_11_16_15 > 16_R_18_14_19_17 > ZINC01591621-741 $$$$ ZINC01591626 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 4.7165 2.2697 0.7439 C 0 0 0 0 0 0 3.5036 2.5888 1.3907 C 0 0 0 0 0 0 3.5690 3.7077 2.2418 C 0 0 0 0 0 0 4.6815 4.4161 2.4132 N 0 0 0 0 0 0 5.7562 4.0191 1.7416 C 0 0 0 0 0 0 5.8280 3.0008 0.8978 N 0 0 0 0 0 0 2.5187 4.1509 2.9297 N 0 0 0 0 0 0 2.2307 1.7215 1.2119 C 0 0 0 0 0 0 1.3837 2.1261 -0.0479 C 0 0 2 0 0 0 0.4787 1.5256 -0.0993 H 0 0 0 0 0 0 2.0631 2.0225 -1.3980 C 0 0 0 0 0 0 2.7601 1.0781 -1.7688 O 0 0 0 0 0 0 1.8000 3.2761 -2.2041 C 0 0 0 0 0 0 1.1037 4.1195 -1.3018 O 0 0 0 0 0 0 0.8861 3.5710 -0.0950 C 0 0 0 0 0 0 0.3600 4.1289 0.8666 O 0 0 0 0 0 0 2.5108 0.1759 1.3124 C 0 0 1 0 0 0 3.1411 -0.1678 0.4928 H 0 0 0 0 0 0 3.1405 -0.2602 2.6276 C 0 0 0 0 0 0 4.2775 0.0331 2.9951 O 0 0 0 0 0 0 2.2027 -1.1544 3.4041 C 0 0 0 0 0 0 1.1187 -1.3443 2.5197 O 0 0 0 0 0 0 1.2454 -0.6996 1.3500 C 0 0 0 0 0 0 0.4533 -0.7828 0.4148 O 0 0 0 0 0 0 4.7910 1.4242 0.0767 H 0 0 0 0 0 0 6.6548 4.6025 1.8752 H 0 0 0 0 0 0 1.6187 4.0946 2.4675 H 0 0 0 0 0 0 2.6814 5.0421 3.3718 H 0 0 0 0 0 0 1.5908 1.9386 2.0684 H 0 0 0 0 0 0 2.7363 3.7346 -2.5225 H 0 0 0 0 0 0 1.1907 3.0524 -3.0798 H 0 0 0 0 0 0 2.6818 -2.1033 3.6456 H 0 0 0 0 0 0 1.8774 -0.6680 4.3237 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 M END > ZINC01591626 > 9_R_15_11_8_10 > 17_S_23_19_8_18 > -62.6067 > 8.71777e-05 > 1 > 9_R_15_11_8_10 > 17_S_23_19_8_18 > 9_R_15_11_8_10 > 17_S_23_19_8_18 > ZINC01591626-742 $$$$ ZINC01592578 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.1748 8.5057 -0.1472 C 0 0 0 0 0 0 2.0340 7.6220 0.5576 O 0 0 0 0 0 0 1.8445 6.2667 0.4007 C 0 0 0 0 0 0 2.7112 5.4150 1.1109 C 0 0 0 0 0 0 2.5913 4.0156 1.0109 C 0 0 0 0 0 0 1.5945 3.4335 0.1962 C 0 0 0 0 0 0 0.7242 4.2882 -0.5224 C 0 0 0 0 0 0 0.8464 5.6887 -0.4209 C 0 0 0 0 0 0 1.5023 1.9453 0.1126 C 0 0 0 0 0 0 2.3220 1.2017 0.6576 O 0 0 0 0 0 0 0.3371 1.3655 -0.7073 C 0 0 0 0 0 0 0.2037 -0.1424 -0.5710 C 0 0 0 0 0 0 -0.3450 -0.6498 0.7670 C 0 0 0 0 0 0 -0.7249 0.1086 1.6548 O 0 0 0 0 0 0 -0.4043 -1.9920 0.8774 N 0 0 0 0 0 0 -0.7492 -2.5118 1.6645 H 0 0 0 0 0 0 -0.0233 -2.7608 -0.2166 N 0 0 0 0 0 0 -0.0305 -4.0861 -0.3511 C 0 0 0 0 0 0 0.3717 -4.4609 -1.5612 N 0 0 0 0 0 0 0.6655 -3.2744 -2.2433 N 0 0 0 0 0 0 0.4135 -2.2707 -1.3950 C 0 0 0 0 0 0 0.5246 -0.9166 -1.5445 N 0 0 0 0 0 0 -0.4204 -4.9238 0.6751 N 0 0 0 0 0 0 1.2646 8.3729 -1.2262 H 0 0 0 0 0 0 0.1338 8.3706 0.1493 H 0 0 0 0 0 0 1.4513 9.5348 0.0819 H 0 0 0 0 0 0 3.4784 5.8425 1.7402 H 0 0 0 0 0 0 3.2736 3.3889 1.5690 H 0 0 0 0 0 0 -0.0482 3.8945 -1.1655 H 0 0 0 0 0 0 0.1606 6.3005 -0.9866 H 0 0 0 0 0 0 0.4811 1.6215 -1.7563 H 0 0 0 0 0 0 -0.5932 1.8278 -0.3783 H 0 0 0 0 0 0 -0.5555 -4.6190 1.6228 H 0 0 0 0 0 0 -0.3327 -5.9184 0.5240 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 22 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC01592578 > -18.0597 > 6.45605e-05 > 1 > ZINC01592578-743 $$$$ ZINC01592585 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.5817 5.6061 -2.8469 C 0 0 0 0 0 0 2.4452 5.0691 -1.4149 C 0 0 0 0 0 0 1.9768 3.6061 -1.3795 C 0 0 0 0 0 0 1.8364 3.0596 0.0492 C 0 0 0 0 0 0 1.3915 1.6365 0.0728 C 0 0 0 0 0 0 2.1678 0.5478 0.1135 N 0 0 0 0 0 0 1.3108 -0.5307 0.0544 N 0 0 0 0 0 0 0.0993 0.0048 -0.0373 C 0 0 0 0 0 0 0.0660 1.3554 -0.0456 O 0 0 0 0 0 0 -1.1223 -0.6156 -0.1353 N 0 0 0 0 0 0 3.0539 7.0667 -2.8846 C 0 0 0 0 0 0 3.1855 7.6035 -4.3183 C 0 0 0 0 0 0 3.6582 9.0643 -4.3669 C 0 0 0 0 0 0 3.7729 9.5791 -5.7616 C 0 0 0 0 0 0 2.8378 10.2311 -6.4617 N 0 0 0 0 0 0 3.3795 10.4423 -7.7119 N 0 0 0 0 0 0 4.5816 9.8812 -7.6588 C 0 0 0 0 0 0 4.8975 9.3080 -6.4769 O 0 0 0 0 0 0 5.5447 9.7906 -8.6340 N 0 0 0 0 0 0 3.2837 4.9829 -3.4032 H 0 0 0 0 0 0 1.6223 5.5211 -3.3598 H 0 0 0 0 0 0 1.7407 5.6904 -0.8599 H 0 0 0 0 0 0 3.4043 5.1559 -0.9019 H 0 0 0 0 0 0 2.6822 2.9827 -1.9316 H 0 0 0 0 0 0 1.0190 3.5151 -1.8939 H 0 0 0 0 0 0 1.1196 3.6545 0.6156 H 0 0 0 0 0 0 2.7890 3.1286 0.5753 H 0 0 0 0 0 0 -1.9464 -0.0811 -0.3547 H 0 0 0 0 0 0 -1.1531 -1.6127 -0.2762 H 0 0 0 0 0 0 2.3527 7.6893 -2.3267 H 0 0 0 0 0 0 4.0148 7.1508 -2.3748 H 0 0 0 0 0 0 3.8842 6.9818 -4.8801 H 0 0 0 0 0 0 2.2243 7.5231 -4.8287 H 0 0 0 0 0 0 2.9634 9.7044 -3.8223 H 0 0 0 0 0 0 4.6286 9.1667 -3.8806 H 0 0 0 0 0 0 6.3482 9.1995 -8.4999 H 0 0 0 0 0 0 5.3152 10.0718 -9.5738 H 0 0 0 0 0 0 1 2 1 0 0 0 1 11 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC01592585 > -53.2086 > 0.000157378 > 1 > ZINC01592585-744 $$$$ ZINC01592790 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.0373 1.2210 -0.0194 C 0 0 0 0 0 0 -0.6206 1.6745 1.2940 C 0 0 0 0 0 0 0.1454 1.2011 2.5387 C 0 0 0 0 0 0 -0.5280 1.6106 3.8071 C 0 0 0 0 0 0 -1.3061 0.7755 4.5122 N 0 0 0 0 0 0 -1.5248 -0.1860 4.3208 H 0 0 0 0 0 0 -1.7081 1.5458 5.5246 C 0 0 0 0 0 0 -1.2368 2.7868 5.4821 N 0 0 0 0 0 0 -0.4551 2.8328 4.3407 N 0 0 0 0 0 0 -2.5408 1.0495 6.5005 N 0 0 0 0 0 0 -0.6807 1.7642 -1.2643 C 0 0 0 0 0 0 -0.0583 1.2805 -2.5325 C 0 0 0 0 0 0 -0.5593 0.2534 -3.2354 N 0 0 0 0 0 0 -1.3781 -0.2955 -3.0423 H 0 0 0 0 0 0 0.3028 0.1529 -4.2487 C 0 0 0 0 0 0 1.2921 1.0382 -4.2087 N 0 0 0 0 0 0 1.0558 1.7862 -3.0683 N 0 0 0 0 0 0 0.1373 -0.8040 -5.2228 N 0 0 0 0 0 0 0.0611 0.1313 -0.0603 H 0 0 0 0 0 0 1.0777 1.5507 -0.0420 H 0 0 0 0 0 0 -0.6860 2.7639 1.3148 H 0 0 0 0 0 0 -1.6462 1.3059 1.3366 H 0 0 0 0 0 0 0.2595 0.1169 2.5279 H 0 0 0 0 0 0 1.1531 1.6194 2.5379 H 0 0 0 0 0 0 -2.8706 0.0997 6.5356 H 0 0 0 0 0 0 -2.8093 1.6623 7.2571 H 0 0 0 0 0 0 -1.7336 1.4818 -1.2518 H 0 0 0 0 0 0 -0.6517 2.8549 -1.2652 H 0 0 0 0 0 0 -0.6310 -1.4527 -5.2560 H 0 0 0 0 0 0 0.8047 -0.8360 -5.9800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 11 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC01592790 > -65.8493 > 0.00011496 > 1 > ZINC01592790-745 $$$$ ZINC01595764 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 2.9957 -4.6398 -2.2416 C 0 0 0 0 0 0 2.9144 -3.2835 -2.9277 C 0 0 0 0 0 0 4.0033 -2.7376 -3.5039 C 0 0 0 0 0 0 4.0680 -1.4423 -4.3076 C 0 0 0 0 0 0 3.5080 -0.2029 -3.6197 C 0 0 0 0 0 0 4.3150 0.6088 -3.1218 O 0 0 0 0 0 0 1.6883 -2.6323 -2.9526 N 0 0 0 0 0 0 0.5865 -3.0951 -2.2386 N 0 0 2 0 0 0 0.4278 -2.5575 -0.6079 S 0 0 0 0 0 0 1.4775 -3.2206 0.1815 O 0 0 0 0 0 0 -0.9854 -2.7507 -0.2457 O 0 0 0 0 0 0 0.7652 -0.7989 -0.6852 C 0 0 0 0 0 0 -0.2546 0.0913 -1.0732 C 0 0 0 0 0 0 0.0237 1.4697 -1.1682 C 0 0 0 0 0 0 1.3197 1.9451 -0.8789 C 0 0 0 0 0 0 2.3257 1.0534 -0.4558 C 0 0 0 0 0 0 2.0479 -0.3228 -0.3557 C 0 0 0 0 0 0 1.6124 3.2397 -1.0437 N 0 0 0 0 0 0 2.0440 -5.1653 -2.1915 H 0 0 0 0 0 0 3.6870 -5.2885 -2.7795 H 0 0 0 0 0 0 3.3754 -4.5157 -1.2271 H 0 0 0 0 0 0 4.9425 -3.2636 -3.4356 H 0 0 0 0 0 0 5.1090 -1.2437 -4.5602 H 0 0 0 0 0 0 3.5422 -1.5845 -5.2510 H 0 0 0 0 0 0 1.7618 -1.6287 -3.2389 H 0 0 0 0 0 0 0.5369 -4.1085 -2.2571 H 0 0 0 0 0 0 -1.2301 -0.2948 -1.3241 H 0 0 0 0 0 0 -0.7501 2.1455 -1.4977 H 0 0 0 0 0 0 3.3319 1.3990 -0.2705 H 0 0 0 0 0 0 2.8285 -1.0184 -0.0888 H 0 0 0 0 0 0 1.0636 3.6679 -1.7723 H 0 0 0 0 0 0 2.5973 3.3491 -1.2498 H 0 0 0 0 0 0 2.2590 -0.1154 -3.5918 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC01595764 > -38.9612 > 9.85974e-05 > 1 > 8_R_9_7_26 > 8_R_9_7_26 > ZINC01595764-746 $$$$ ZINC01596753 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 2.8428 3.5984 -4.0705 C 0 0 0 0 0 0 3.1965 2.5091 -3.0520 C 0 0 1 0 0 0 3.9040 2.9171 -2.3274 H 0 0 0 0 0 0 1.9490 1.9468 -2.3420 C 0 0 0 0 0 0 2.2392 1.4750 -0.9694 N 0 0 0 0 0 0 1.2272 1.8389 0.0407 C 0 0 0 0 0 0 -0.1468 1.1871 -0.2384 C 0 0 1 0 0 0 -0.0457 0.3013 -0.8642 H 0 0 0 0 0 0 -0.8795 0.7888 1.0467 C 0 0 0 0 0 0 -0.9675 2.1077 -0.9248 O 0 0 0 0 0 0 3.1823 0.0356 -0.7047 S 0 0 0 0 0 0 4.3435 0.0813 -1.6045 O 0 0 0 0 0 0 3.3828 -0.0897 0.7461 O 0 0 0 0 0 0 2.1096 -1.2982 -1.2435 C 0 0 0 0 0 0 1.4069 -2.0596 -0.2886 C 0 0 0 0 0 0 0.5557 -3.0989 -0.7133 C 0 0 0 0 0 0 0.4160 -3.3765 -2.0887 C 0 0 0 0 0 0 1.1293 -2.6192 -3.0404 C 0 0 0 0 0 0 1.9814 -1.5800 -2.6174 C 0 0 0 0 0 0 -0.3941 -4.3616 -2.4914 N 0 0 0 0 0 0 3.8100 1.4737 -3.7811 O 0 0 0 0 0 0 2.3802 4.4571 -3.5837 H 0 0 0 0 0 0 3.7347 3.9556 -4.5863 H 0 0 0 0 0 0 2.1489 3.2269 -4.8253 H 0 0 0 0 0 0 1.4612 1.1661 -2.9260 H 0 0 0 0 0 0 1.2189 2.7545 -2.2797 H 0 0 0 0 0 0 1.1507 2.9250 0.1053 H 0 0 0 0 0 0 1.5905 1.5315 1.0218 H 0 0 0 0 0 0 -1.0371 1.6424 1.7065 H 0 0 0 0 0 0 -1.8533 0.3512 0.8232 H 0 0 0 0 0 0 -0.3093 0.0430 1.6018 H 0 0 0 0 0 0 -1.1284 2.8555 -0.3695 H 0 0 0 0 0 0 1.5227 -1.8422 0.7629 H 0 0 0 0 0 0 0.0166 -3.6766 0.0234 H 0 0 0 0 0 0 1.0322 -2.8254 -4.0966 H 0 0 0 0 0 0 2.5347 -0.9974 -3.3398 H 0 0 0 0 0 0 -0.4516 -4.6328 -3.4630 H 0 0 0 0 0 0 -0.8489 -4.9772 -1.8324 H 0 0 0 0 0 0 4.2181 0.8982 -3.1323 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC01596753 > 2_S_21_4_1_3 > 7_R_10_6_9_8 > -36.3084 > 8.95185e-05 > 1 > 2_S_21_4_1_3 > 7_R_10_6_9_8 > 2_S_21_4_1_3 > 7_R_10_6_9_8 > ZINC01596753-747 $$$$ ZINC01598455 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.5691 1.0938 -1.4377 C 0 0 0 0 0 0 -1.4443 2.0202 -0.9743 C 0 0 0 0 0 0 -1.5939 3.2266 -1.1454 O 0 0 0 0 0 0 -0.3333 1.4916 -0.4057 N 0 0 0 0 0 0 0.9330 2.2179 -0.1713 C 0 0 1 0 0 0 0.7566 2.7900 0.7412 H 0 0 0 0 0 0 1.9705 1.1226 0.1376 C 0 0 1 0 0 0 2.7705 1.4872 0.7842 H 0 0 0 0 0 0 1.1581 0.0089 0.7800 C 0 0 1 0 0 0 1.0723 0.2063 1.8504 H 0 0 0 0 0 0 -0.2160 0.1087 0.0981 C 0 0 1 0 0 0 -0.2447 -0.5588 -0.7660 H 0 0 0 0 0 0 -1.2790 -0.2595 1.0314 N 0 0 0 0 0 0 -1.7200 0.4462 2.1348 C 0 0 0 0 0 0 -2.6772 -0.1204 2.8190 N 0 0 0 0 0 0 -2.9083 -1.3049 2.1323 C 0 0 0 0 0 0 -2.0430 -1.4129 1.0113 C 0 0 0 0 0 0 -2.0062 -2.4377 0.1138 N 0 0 0 0 0 0 -2.9018 -3.3826 0.4160 C 0 0 0 0 0 0 -3.7709 -3.4122 1.4330 N 0 0 0 0 0 0 -3.8010 -2.3881 2.3100 C 0 0 0 0 0 0 -4.6823 -2.4452 3.3112 N 0 0 0 0 0 0 1.7778 -1.2538 0.5764 O 0 0 0 0 0 0 2.5382 0.5527 -1.0293 O 0 0 0 0 0 0 1.4104 3.2153 -1.2602 C 0 0 0 0 0 0 2.4618 4.0026 -0.7301 O 0 0 0 0 0 0 -2.1830 0.1774 -1.8832 H 0 0 0 0 0 0 -3.2218 0.8354 -0.6045 H 0 0 0 0 0 0 -3.1769 1.5943 -2.1916 H 0 0 0 0 0 0 -1.3127 1.4078 2.4183 H 0 0 0 0 0 0 -2.9288 -4.2356 -0.2489 H 0 0 0 0 0 0 -4.7145 -1.6803 3.9689 H 0 0 0 0 0 0 -5.2950 -3.2405 3.3883 H 0 0 0 0 0 0 2.5276 -1.3199 1.1518 H 0 0 0 0 0 0 2.4290 -0.3886 -0.9039 H 0 0 0 0 0 0 1.7393 2.6990 -2.1630 H 0 0 0 0 0 0 0.6397 3.9182 -1.5677 H 0 0 0 0 0 0 2.8202 4.5304 -1.4291 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 24 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 23 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 26 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 M END > ZINC01598455 > 5_R_4_7_25_6 > 7_S_24_9_5_8 > 9_R_23_7_11_10 > 11_S_4_13_9_12 > -1.14132 > 5.20097e-05 > 1 > 5_R_4_7_25_6 > 7_S_24_9_5_8 > 9_R_23_7_11_10 > 11_S_4_13_9_12 > 5_R_4_7_25_6 > 7_S_24_9_5_8 > 9_R_23_7_11_10 > 11_S_4_13_9_12 > ZINC01598455-748 $$$$ ZINC01602400 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 4.2925 3.2872 -1.5354 C 0 0 0 0 0 0 3.2619 2.6500 -0.5962 C 0 0 0 0 0 0 1.8642 2.5486 -1.2413 C 0 0 0 0 0 0 0.7656 1.9285 -0.3372 C 0 0 1 0 0 0 -0.4500 1.5019 -1.1557 C 0 0 0 0 0 0 -1.1544 2.2554 -1.8232 O 0 0 0 0 0 0 -0.6027 0.1907 -1.0297 N 0 0 0 0 0 0 0.3261 -0.3551 -0.2512 C 0 0 0 0 0 0 0.4126 -1.5395 0.0431 O 0 0 0 0 0 0 1.1497 0.6115 0.1573 N 0 0 0 0 0 0 0.3364 2.8764 0.7655 C 0 0 0 0 0 0 0.8688 2.8544 1.9366 N 0 0 0 0 0 0 0.4026 3.7651 2.8370 N 0 0 0 0 0 0 0.8189 3.9122 4.0991 C 0 0 0 0 0 0 0.3699 4.7546 4.8562 O 0 0 0 0 0 0 1.7638 3.0666 4.4662 N 0 0 0 0 0 0 5.2705 3.3471 -1.0566 H 0 0 0 0 0 0 4.4082 2.7058 -2.4507 H 0 0 0 0 0 0 4.0005 4.2997 -1.8161 H 0 0 0 0 0 0 3.2110 3.2381 0.3210 H 0 0 0 0 0 0 3.6146 1.6594 -0.3076 H 0 0 0 0 0 0 1.9517 1.9635 -2.1589 H 0 0 0 0 0 0 1.5444 3.5412 -1.5653 H 0 0 0 0 0 0 -1.3373 -0.3353 -1.4715 H 0 0 0 0 0 0 1.9094 0.4603 0.8006 H 0 0 0 0 0 0 -0.4489 3.5968 0.5242 H 0 0 0 0 0 0 -0.3220 4.3943 2.5208 H 0 0 0 0 0 0 2.0804 2.3983 3.7859 H 0 0 0 0 0 0 2.1197 3.1216 5.4045 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 M END > ZINC01602400 > 4_R_10_5_11_3 > -68.4642 > 6.8608e-05 > 1 > 4_R_10_5_11_3 > 4_R_10_5_11_3 > ZINC01602400-749 $$$$ ZINC01602420 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -0.4830 1.4830 3.7958 C 0 0 0 0 0 0 0.1551 0.9593 2.5043 C 0 0 0 0 0 0 -0.5399 1.4968 1.2453 C 0 0 0 0 0 0 0.1016 0.9703 -0.0466 C 0 0 0 0 0 0 -0.5932 1.5179 -1.3123 C 0 0 0 0 0 0 -0.0839 0.9980 -2.6889 C 0 0 1 0 0 0 -0.4045 -0.4811 -2.9469 C 0 0 0 0 0 0 -0.0010 -1.4355 -2.2861 O 0 0 0 0 0 0 -1.2171 -0.5583 -3.9919 N 0 0 0 0 0 0 -1.5295 0.6348 -4.4812 C 0 0 0 0 0 0 -2.2618 0.8542 -5.4361 O 0 0 0 0 0 0 -0.9109 1.5625 -3.7481 N 0 0 0 0 0 0 1.3813 1.3198 -2.9422 C 0 0 0 0 0 0 2.3540 0.6814 -2.3959 N 0 0 0 0 0 0 3.6185 1.0850 -2.7003 N 0 0 0 0 0 0 4.7464 0.5238 -2.2520 C 0 0 0 0 0 0 5.8561 0.9457 -2.5281 O 0 0 0 0 0 0 4.5625 -0.5329 -1.4822 N 0 0 0 0 0 0 -0.4331 2.5709 3.8491 H 0 0 0 0 0 0 -1.5313 1.1911 3.8657 H 0 0 0 0 0 0 0.0302 1.0850 4.6718 H 0 0 0 0 0 0 0.1227 -0.1312 2.5044 H 0 0 0 0 0 0 1.2106 1.2349 2.4879 H 0 0 0 0 0 0 -0.5071 2.5872 1.2514 H 0 0 0 0 0 0 -1.5947 1.2189 1.2685 H 0 0 0 0 0 0 0.0676 -0.1195 -0.0396 H 0 0 0 0 0 0 1.1569 1.2442 -0.0479 H 0 0 0 0 0 0 -1.6575 1.2901 -1.2300 H 0 0 0 0 0 0 -0.5282 2.6066 -1.2974 H 0 0 0 0 0 0 -1.5716 -1.4239 -4.3612 H 0 0 0 0 0 0 -1.0068 2.5498 -3.9244 H 0 0 0 0 0 0 1.5911 2.1443 -3.6256 H 0 0 0 0 0 0 3.7154 1.8877 -3.3052 H 0 0 0 0 0 0 3.6132 -0.8254 -1.3149 H 0 0 0 0 0 0 5.3653 -1.0106 -1.1131 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC01602420 > 6_R_12_7_13_5 > -63.5726 > 8.76103e-05 > 1 > 6_R_12_7_13_5 > 6_R_12_7_13_5 > ZINC01602420-750 $$$$ ZINC01603680 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.2194 2.1121 3.0841 C 0 0 0 0 0 0 4.4296 0.8755 3.5667 N 0 0 0 0 0 0 4.9271 0.6356 4.4067 H 0 0 0 0 0 0 3.8120 0.0120 2.6853 C 0 0 0 0 0 0 3.2541 0.8545 1.6915 C 0 0 0 0 0 0 3.5260 2.1937 1.9502 N 0 0 0 0 0 0 2.5575 0.1642 0.6764 C 0 0 0 0 0 0 2.4835 -1.1841 0.6995 N 0 0 0 0 0 0 3.0671 -1.8368 1.7078 C 0 0 0 0 0 0 3.7529 -1.3414 2.7427 N 0 0 0 0 0 0 1.7534 0.9733 -0.6635 S 0 0 0 0 0 0 0.0049 0.8671 -0.2116 C 0 0 2 0 0 0 -0.1780 -0.1700 0.0779 H 0 0 0 0 0 0 -0.8742 1.2322 -1.4249 C 0 0 2 0 0 0 -0.5913 2.2284 -1.7704 H 0 0 0 0 0 0 -2.3749 1.2307 -1.0801 C 0 0 2 0 0 0 -2.9223 1.7466 -1.8711 H 0 0 0 0 0 0 -2.6698 1.9001 0.2758 C 0 0 2 0 0 0 -2.6431 2.9857 0.1699 H 0 0 0 0 0 0 -1.6617 1.4613 1.3648 C 0 0 1 0 0 0 -1.7864 0.3975 1.5798 H 0 0 0 0 0 0 -0.3522 1.7193 0.8661 O 0 0 0 0 0 0 -1.8127 2.2622 2.6685 C 0 0 0 0 0 0 -1.1074 1.6239 3.7197 O 0 0 0 0 0 0 -3.9760 1.4776 0.5960 O 0 0 0 0 0 0 -2.8275 -0.1163 -1.0735 O 0 0 0 0 0 0 -0.6642 0.2950 -2.4733 O 0 0 0 0 0 0 4.5931 2.9974 3.5815 H 0 0 0 0 0 0 2.9749 -2.9132 1.6813 H 0 0 0 0 0 0 -1.4620 3.2869 2.5395 H 0 0 0 0 0 0 -2.8652 2.3142 2.9520 H 0 0 0 0 0 0 -1.2060 2.1390 4.5054 H 0 0 0 0 0 0 -4.0234 0.6106 0.1925 H 0 0 0 0 0 0 -2.3178 -0.5214 -1.7729 H 0 0 0 0 0 0 0.2759 0.2100 -2.5803 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 25 33 1 0 0 0 26 34 1 0 0 0 27 35 1 0 0 0 M END > ZINC01603680 > 12_R_11_22_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > -25.0254 > 0.000129289 > 1 > 12_R_11_22_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 12_R_11_22_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > ZINC01603680-751 $$$$ ZINC01603680 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.4077 0.9597 3.6760 C 0 0 0 0 0 0 3.4227 0.1062 3.7967 N 0 0 0 0 0 0 1.1613 1.7814 2.2146 H 0 0 0 0 0 0 3.6142 -0.3089 2.4863 C 0 0 0 0 0 0 2.6837 0.3166 1.6168 C 0 0 0 0 0 0 1.9249 1.1386 2.4375 N 0 0 0 0 0 0 2.7577 -0.0156 0.2617 C 0 0 0 0 0 0 3.6840 -0.8852 -0.1650 N 0 0 0 0 0 0 4.5025 -1.4002 0.7555 C 0 0 0 0 0 0 4.5343 -1.1774 2.0723 N 0 0 0 0 0 0 1.6907 0.6389 -0.9823 S 0 0 0 0 0 0 0.0593 0.8192 -0.2188 C 0 0 2 0 0 0 -0.0674 -0.0368 0.4477 H 0 0 0 0 0 0 -1.0354 0.7904 -1.3057 C 0 0 2 0 0 0 -0.8330 1.5834 -2.0282 H 0 0 0 0 0 0 -2.4429 0.9967 -0.7165 C 0 0 2 0 0 0 -3.1414 1.2171 -1.5260 H 0 0 0 0 0 0 -2.4810 2.1289 0.3266 C 0 0 2 0 0 0 -2.4899 3.0978 -0.1752 H 0 0 0 0 0 0 -1.2804 2.0549 1.2989 C 0 0 1 0 0 0 -1.3559 1.1599 1.9210 H 0 0 0 0 0 0 -0.0820 2.0181 0.5310 O 0 0 0 0 0 0 -1.1714 3.2931 2.1995 C 0 0 0 0 0 0 -0.1431 3.0921 3.1563 O 0 0 0 0 0 0 -3.6907 1.9320 1.0210 O 0 0 0 0 0 0 -2.8614 -0.2252 -0.1247 O 0 0 0 0 0 0 -1.0231 -0.4648 -1.9721 O 0 0 0 0 0 0 1.9970 1.4828 4.5296 H 0 0 0 0 0 0 5.2390 -2.0985 0.3850 H 0 0 0 0 0 0 -0.9729 4.1907 1.6120 H 0 0 0 0 0 0 -2.1144 3.4524 2.7258 H 0 0 0 0 0 0 -0.1607 3.8235 3.7593 H 0 0 0 0 0 0 -3.8199 0.9846 0.9664 H 0 0 0 0 0 0 -2.5255 -0.8897 -0.7236 H 0 0 0 0 0 0 -0.1360 -0.6112 -2.2798 H 0 0 0 0 0 0 1 28 1 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 4 1 0 0 0 3 6 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 25 33 1 0 0 0 26 34 1 0 0 0 27 35 1 0 0 0 M END > ZINC01603680 > 12_R_11_22_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > -57.9786 > 9.93495e-05 > 1 > 12_R_11_22_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 12_R_11_22_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > ZINC01603680-752 $$$$ ZINC01604407 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.1511 -0.6491 0.0133 C 0 0 0 0 0 0 2.3600 -0.0960 -0.0519 N 0 0 0 0 0 0 2.4070 1.2568 -0.0498 C 0 0 0 0 0 0 1.2423 2.0589 0.0365 C 0 0 0 0 0 0 0.0409 1.3336 0.1106 C 0 0 0 0 0 0 -0.0143 -0.0060 0.0874 N 0 0 0 0 0 0 -1.1245 1.9813 0.1941 N 0 0 0 0 0 0 1.2864 3.4091 0.0417 N 0 0 0 0 0 0 2.4896 3.9746 -0.0234 C 0 0 0 0 0 0 3.6547 3.3251 -0.1021 N 0 0 0 0 0 0 3.6062 1.9856 -0.1264 C 0 0 0 0 0 0 4.7738 1.3381 -0.2156 N 0 0 0 0 0 0 2.5323 5.3597 -0.0047 N 0 0 0 0 0 0 3.7780 6.1212 -0.1000 C 0 0 0 0 0 0 4.3059 6.1785 -1.5416 C 0 0 0 0 0 0 3.5075 7.0606 -2.3071 O 0 0 0 0 0 0 1.3404 6.1998 0.1142 C 0 0 0 0 0 0 0.8204 6.2550 1.5587 C 0 0 0 0 0 0 1.6722 7.0694 2.3412 O 0 0 0 0 0 0 1.1095 -1.7285 0.0034 H 0 0 0 0 0 0 -1.9543 1.5055 -0.1169 H 0 0 0 0 0 0 -1.0468 2.9697 -0.0081 H 0 0 0 0 0 0 4.6978 0.3445 -0.0380 H 0 0 0 0 0 0 5.6052 1.8065 0.1021 H 0 0 0 0 0 0 3.6538 7.1282 0.3009 H 0 0 0 0 0 0 4.5228 5.6481 0.5412 H 0 0 0 0 0 0 5.3299 6.5538 -1.5412 H 0 0 0 0 0 0 4.3304 5.1904 -2.0028 H 0 0 0 0 0 0 3.7917 7.0213 -3.2070 H 0 0 0 0 0 0 1.5310 7.2061 -0.2616 H 0 0 0 0 0 0 0.5653 5.7940 -0.5367 H 0 0 0 0 0 0 -0.1789 6.6916 1.5713 H 0 0 0 0 0 0 0.7378 5.2597 1.9970 H 0 0 0 0 0 0 1.3917 7.0235 3.2420 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 21 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC01604407 > -149.839 > 0.000127896 > 1 > ZINC01604407-753 $$$$ ZINC01605206 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.9123 -2.8195 -1.0677 C 0 0 0 0 0 0 -2.2463 -3.4538 -2.2079 C 0 0 0 0 0 0 -2.2400 -2.7016 -3.4081 C 0 0 0 0 0 0 -2.6017 -3.5729 -4.3347 N 0 0 0 0 0 0 -2.7012 -3.3528 -5.3120 H 0 0 0 0 0 0 -2.8164 -4.7669 -3.7614 C 0 0 0 0 0 0 -2.6186 -4.7654 -2.4785 N 0 0 0 0 0 0 -1.9297 -1.4297 -3.4837 N 0 0 0 0 0 0 -1.5867 -0.7533 -2.3408 C 0 0 0 0 0 0 -1.2846 0.4371 -2.3762 O 0 0 0 0 0 0 -1.5747 -1.4662 -1.1121 N 0 0 0 0 0 0 -1.2130 -0.6885 0.1265 C 0 0 2 0 0 0 -1.9052 0.1564 0.1717 H 0 0 0 0 0 0 0.2757 -0.2892 0.1115 C 0 0 2 0 0 0 0.8236 -0.9604 -0.5527 H 0 0 0 0 0 0 0.6966 -0.4750 1.5716 C 0 0 1 0 0 0 1.0309 0.4614 2.0222 H 0 0 0 0 0 0 -0.5860 -0.9516 2.2846 C 0 0 1 0 0 0 -1.1032 -0.0727 2.6757 H 0 0 0 0 0 0 -1.3729 -1.5025 1.2393 O 0 0 0 0 0 0 -0.3853 -1.9845 3.4059 C 0 0 0 0 0 0 -1.5367 -2.0338 4.2294 O 0 0 0 0 0 0 1.7697 -1.3997 1.6542 O 0 0 0 0 0 0 0.4658 1.0543 -0.2758 O 0 0 0 0 0 0 -1.9133 -3.3796 -0.1443 H 0 0 0 0 0 0 -3.1259 -5.6124 -4.3786 H 0 0 0 0 0 0 -0.1632 -2.9681 2.9897 H 0 0 0 0 0 0 0.4627 -1.6993 4.0300 H 0 0 0 0 0 0 -1.4388 -2.7467 4.8422 H 0 0 0 0 0 0 2.4994 -1.0297 1.1769 H 0 0 0 0 0 0 0.0143 1.1475 -1.1154 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 8 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 24 31 1 0 0 0 M END > ZINC01605206 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 22.857 > 8.30959e-05 > 1 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > ZINC01605206-754 $$$$ ZINC01605206 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.8382 -2.7450 -1.0264 C 0 0 0 0 0 0 -2.1537 -3.4017 -2.1509 C 0 0 0 0 0 0 -2.2520 -2.6782 -3.4025 C 0 0 0 0 0 0 -2.5979 -3.6460 -4.4076 N 0 0 0 0 0 0 -2.4457 -5.4440 -1.7185 H 0 0 0 0 0 0 -2.6800 -4.7700 -3.7678 C 0 0 0 0 0 0 -2.4251 -4.7107 -2.4092 N 0 0 0 0 0 0 -2.0486 -1.4202 -3.4985 N 0 0 0 0 0 0 -1.7182 -0.6837 -2.3495 C 0 0 0 0 0 0 -1.5004 0.5273 -2.3825 O 0 0 0 0 0 0 -1.6204 -1.3797 -1.1032 N 0 0 0 0 0 0 -1.2605 -0.5808 0.1240 C 0 0 2 0 0 0 -1.9379 0.2768 0.1423 H 0 0 0 0 0 0 0.2366 -0.2095 0.1173 C 0 0 2 0 0 0 0.7593 -0.7327 -0.6858 H 0 0 0 0 0 0 0.7153 -0.6644 1.4975 C 0 0 1 0 0 0 1.3067 0.1005 2.0042 H 0 0 0 0 0 0 -0.5880 -0.9308 2.2703 C 0 0 1 0 0 0 -0.9505 0.0197 2.6679 H 0 0 0 0 0 0 -1.4787 -1.3645 1.2527 O 0 0 0 0 0 0 -0.4876 -1.9727 3.3973 C 0 0 0 0 0 0 -1.5758 -1.8387 4.2949 O 0 0 0 0 0 0 1.5228 -1.8257 1.3778 O 0 0 0 0 0 0 0.4312 1.1809 -0.0192 O 0 0 0 0 0 0 -1.7568 -3.2719 -0.0874 H 0 0 0 0 0 0 -2.9295 -5.7373 -4.2081 H 0 0 0 0 0 0 -0.4486 -2.9818 2.9852 H 0 0 0 0 0 0 0.4337 -1.8202 3.9609 H 0 0 0 0 0 0 -1.5362 -2.5414 4.9250 H 0 0 0 0 0 0 2.2949 -1.5864 0.8864 H 0 0 0 0 0 0 0.0456 1.4453 -0.8446 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 8 2 0 0 0 4 6 2 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 24 31 1 0 0 0 M END > ZINC01605206 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 35.325 > 7.45588e-05 > 1 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > ZINC01605206-755 $$$$ ZINC01605705 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.1946 -2.9763 -0.5128 C 0 0 0 0 0 0 1.7450 -2.5084 -0.4451 C 0 0 0 0 0 0 0.8498 -3.3479 -0.5230 O 0 0 0 0 0 0 1.4923 -1.0468 -0.2863 C 0 0 0 0 0 0 0.1607 -0.5822 -0.2030 C 0 0 0 0 0 0 -0.1147 0.7906 -0.0516 C 0 0 0 0 0 0 0.9383 1.7277 0.0260 C 0 0 0 0 0 0 2.2686 1.2692 -0.0683 C 0 0 0 0 0 0 2.5456 -0.1041 -0.2191 C 0 0 0 0 0 0 0.7155 3.0514 0.1499 N 0 0 0 0 0 0 -0.1778 3.8313 0.8524 C 0 0 0 0 0 0 -1.1492 3.2315 1.5294 N 0 0 0 0 0 0 -1.9139 4.1004 2.1582 C 0 0 0 0 0 0 -1.8277 5.4174 2.1751 N 0 0 0 0 0 0 -0.8094 5.8372 1.4487 C 0 0 0 0 0 0 0.0695 5.1290 0.7643 N 0 0 0 0 0 0 -0.6390 7.1873 1.4023 N 0 0 0 0 0 0 -2.9324 3.5676 2.8879 N 0 0 0 0 0 0 3.6971 -2.5319 -1.3712 H 0 0 0 0 0 0 3.7258 -2.6988 0.3970 H 0 0 0 0 0 0 3.2329 -4.0606 -0.6157 H 0 0 0 0 0 0 -0.6627 -1.2810 -0.2554 H 0 0 0 0 0 0 -1.1439 1.1143 0.0033 H 0 0 0 0 0 0 3.0925 1.9663 -0.0181 H 0 0 0 0 0 0 3.5780 -0.4134 -0.2812 H 0 0 0 0 0 0 1.4465 3.6284 -0.2298 H 0 0 0 0 0 0 0.2415 7.5285 1.0552 H 0 0 0 0 0 0 -1.1417 7.7343 2.0813 H 0 0 0 0 0 0 -3.6619 4.1945 3.1832 H 0 0 0 0 0 0 -3.1550 2.6002 2.7225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC01605705 > -211.792 > 8.60843e-05 > 1 > ZINC01605705-756 $$$$ ZINC01605995 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.3539 5.4687 -1.6039 C 0 0 0 0 0 0 5.3920 6.3532 -1.9587 C 0 0 0 0 0 0 5.2867 7.7179 -1.6349 C 0 0 0 0 0 0 4.1570 8.2064 -0.9525 C 0 0 0 0 0 0 3.1211 7.3192 -0.5976 C 0 0 0 0 0 0 3.2110 5.9476 -0.9196 C 0 0 0 0 0 0 2.1942 5.1422 -0.5597 N 0 0 0 0 0 0 2.2207 3.7001 -0.6162 C 0 0 2 0 0 0 2.4344 3.4001 -1.6444 H 0 0 0 0 0 0 0.8114 3.2111 -0.1888 C 0 0 1 0 0 0 0.1083 3.4703 -0.9826 H 0 0 0 0 0 0 0.7961 1.6891 0.0161 C 0 0 1 0 0 0 0.8584 1.1892 -0.9526 H 0 0 0 0 0 0 1.9575 1.2443 0.9045 C 0 0 2 0 0 0 1.8503 1.6625 1.9079 H 0 0 0 0 0 0 3.2656 1.7559 0.2884 C 0 0 0 0 0 0 3.2015 3.1749 0.2329 O 0 0 0 0 0 0 1.9271 -0.1701 0.9845 O 0 0 0 0 0 0 -0.4002 1.3074 0.6726 O 0 0 0 0 0 0 0.3541 3.8405 0.9931 O 0 0 0 0 0 0 6.6242 8.8254 -2.0720 S 0 0 0 0 0 0 6.8579 8.7630 -3.5200 O 0 0 0 0 0 0 6.4222 10.1065 -1.3831 O 0 0 0 0 0 0 7.9698 8.1005 -1.3299 N 0 0 0 0 0 0 4.4569 4.4241 -1.8549 H 0 0 0 0 0 0 6.2702 5.9971 -2.4770 H 0 0 0 0 0 0 4.0893 9.2559 -0.7060 H 0 0 0 0 0 0 2.2557 7.7028 -0.0766 H 0 0 0 0 0 0 1.5483 5.4686 0.1538 H 0 0 0 0 0 0 3.4329 1.3429 -0.7079 H 0 0 0 0 0 0 4.1167 1.4687 0.9062 H 0 0 0 0 0 0 2.6166 -0.4469 1.5713 H 0 0 0 0 0 0 -0.2457 0.4077 0.9400 H 0 0 0 0 0 0 -0.3060 3.2354 1.3191 H 0 0 0 0 0 0 8.8088 8.5251 -1.7185 H 0 0 0 0 0 0 7.9156 8.2685 -0.3280 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC01605995 > 8_S_17_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_18_12_16_15 > -17.3514 > 0.000129762 > 1 > 8_S_17_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_18_12_16_15 > 8_S_17_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_18_12_16_15 > ZINC01605995-757 $$$$ ZINC01606015 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 5.2738 4.0254 0.1375 C 0 0 0 0 0 0 3.9381 3.7818 0.0287 C 0 0 0 0 0 0 3.3030 3.7684 -1.2092 N 0 0 0 0 0 0 4.0175 4.0937 -2.3722 C 0 0 0 0 0 0 3.4873 4.1780 -3.4749 O 0 0 0 0 0 0 5.3731 4.3361 -2.2336 N 0 0 0 0 0 0 5.8914 4.5482 -3.0713 H 0 0 0 0 0 0 6.0803 4.3109 -1.0396 C 0 0 0 0 0 0 7.2882 4.5318 -1.0411 O 0 0 0 0 0 0 1.8513 3.3927 -1.3631 C 0 0 2 0 0 0 1.3869 4.2386 -1.8744 H 0 0 0 0 0 0 1.1850 3.0328 -0.0180 C 0 0 1 0 0 0 0.1681 3.4262 -0.0338 H 0 0 0 0 0 0 1.1521 1.4990 -0.0150 C 0 0 2 0 0 0 1.6188 1.0895 0.8826 H 0 0 0 0 0 0 1.9705 1.1000 -1.2559 C 0 0 2 0 0 0 3.0225 1.0363 -0.9690 H 0 0 0 0 0 0 1.7942 2.2176 -2.1113 O 0 0 0 0 0 0 1.5421 -0.1916 -1.9734 C 0 0 0 0 0 0 2.6194 -0.6924 -2.7398 O 0 0 0 0 0 0 -0.1936 1.0421 -0.0402 O 0 0 0 0 0 0 1.8417 3.5188 1.1511 O 0 0 0 0 0 0 3.1800 3.5910 1.2901 C 0 0 0 0 0 0 3.6947 3.5750 2.4050 O 0 0 0 0 0 0 5.7785 4.0369 1.0945 H 0 0 0 0 0 0 1.2692 -0.9604 -1.2500 H 0 0 0 0 0 0 0.6691 -0.0115 -2.6027 H 0 0 0 0 0 0 2.2783 -1.2394 -3.4318 H 0 0 0 0 0 0 -0.2265 0.1548 0.2866 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 23 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 M END > ZINC01606015 > 10_S_18_3_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_R_18_14_19_17 > -4.64613 > 5.4874e-05 > 1 > 10_S_18_3_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_R_18_14_19_17 > 10_S_18_3_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_R_18_14_19_17 > ZINC01606015-758 $$$$ ZINC01606864 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.1911 4.4707 0.5089 C 0 0 0 0 0 0 2.5545 4.1189 -0.8420 C 0 0 0 0 0 0 1.4177 3.3885 -0.1006 C 0 0 2 0 0 0 0.4597 3.8308 -0.3762 H 0 0 0 0 0 0 1.9073 4.0047 1.2104 C 0 0 1 0 0 0 1.2975 4.8843 1.4234 H 0 0 0 0 0 0 1.9477 3.1403 2.4593 C 0 0 0 0 0 0 2.8419 2.1549 2.4830 N 0 0 0 0 0 0 2.7427 1.4275 3.5745 C 0 0 0 0 0 0 1.9068 1.5605 4.5852 N 0 0 0 0 0 0 1.0937 2.5821 4.3996 C 0 0 0 0 0 0 1.0440 3.4277 3.3917 N 0 0 0 0 0 0 0.1915 2.8071 5.3898 N 0 0 0 0 0 0 3.6220 0.3968 3.6630 N 0 0 0 0 0 0 1.2463 1.8804 -0.1436 C 0 0 0 0 0 0 0.1219 1.4163 0.3940 N 0 0 0 0 0 0 0.1025 0.1006 0.4266 C 0 0 0 0 0 0 1.0097 -0.7530 -0.0068 N 0 0 0 0 0 0 2.0465 -0.1235 -0.5249 C 0 0 0 0 0 0 2.2567 1.1693 -0.6387 N 0 0 0 0 0 0 3.0379 -0.9155 -1.0094 N 0 0 0 0 0 0 -1.0048 -0.4475 0.9897 N 0 0 0 0 0 0 4.0515 3.8403 0.7397 H 0 0 0 0 0 0 3.4191 5.5274 0.6478 H 0 0 0 0 0 0 3.1767 3.4809 -1.4707 H 0 0 0 0 0 0 2.2043 4.9943 -1.3893 H 0 0 0 0 0 0 -0.2719 3.6993 5.3876 H 0 0 0 0 0 0 0.3543 2.3402 6.2656 H 0 0 0 0 0 0 3.3876 -0.3223 4.3262 H 0 0 0 0 0 0 4.0646 0.1255 2.8018 H 0 0 0 0 0 0 3.0233 -1.8791 -0.7220 H 0 0 0 0 0 0 3.9242 -0.4690 -1.1726 H 0 0 0 0 0 0 -1.7921 0.1605 1.1383 H 0 0 0 0 0 0 -1.1612 -1.4287 0.8338 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC01606864 > 3_R_15_5_2_4 > 5_S_7_3_1_6 > -463.522 > 0.000138976 > 1 > 3_R_15_5_2_4 > 5_S_7_3_1_6 > 3_R_15_5_2_4 > 5_S_7_3_1_6 > ZINC01606864-759 $$$$ ZINC01607393 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -3.8977 3.7744 -3.5395 C 0 0 0 0 0 0 -2.6351 3.6099 -2.6776 C 0 0 1 0 0 0 -2.0685 2.7306 -2.9908 H 0 0 0 0 0 0 -1.6899 4.8231 -2.6806 C 0 0 2 0 0 0 -0.9975 4.7750 -3.5219 H 0 0 0 0 0 0 -0.9461 4.6859 -1.3622 C 0 0 1 0 0 0 -0.7434 5.6385 -0.8703 H 0 0 0 0 0 0 -1.8833 3.8268 -0.5064 C 0 0 1 0 0 0 -2.1319 4.2309 0.4771 H 0 0 0 0 0 0 -2.9785 3.4642 -1.3037 O 0 0 0 0 0 0 -1.0062 2.6625 -0.2588 N 0 0 0 0 0 0 0.4043 2.9722 -0.6000 C 0 0 1 0 0 0 0.8078 2.0561 -1.0314 H 0 0 0 0 0 0 0.2692 3.9610 -1.5829 O 0 0 0 0 0 0 1.2516 3.4869 0.6141 C 0 0 1 0 0 0 2.2128 3.8179 0.2250 H 0 0 0 0 0 0 0.6604 4.6528 1.4296 C 0 0 0 0 0 0 -0.3021 4.4155 2.1937 O 0 0 0 0 0 0 1.5349 2.4555 1.4123 F 0 0 0 0 0 0 -1.3872 1.4605 0.3497 C 0 0 0 0 0 0 -0.6161 0.5274 0.5481 O 0 0 0 0 0 0 -2.6741 1.3515 0.6355 N 0 0 0 0 0 0 -2.3644 6.0714 -2.7555 O 0 0 0 0 0 0 -4.4785 2.5170 -3.8444 O 0 0 0 0 0 0 -4.6179 4.4182 -3.0331 H 0 0 0 0 0 0 -3.6410 4.2625 -4.4803 H 0 0 0 0 0 0 -2.9928 0.5167 1.0878 H 0 0 0 0 0 0 -3.2772 2.1117 0.3617 H 0 0 0 0 0 0 -1.8350 6.6963 -2.2782 H 0 0 0 0 0 0 -5.3505 2.6664 -4.1732 H 0 0 0 0 0 0 1.1390 5.7904 1.2257 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 23 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 1 0 0 0 22 28 1 0 0 0 23 29 1 0 0 0 24 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC01607393 > 2_S_10_4_1_3 > 4_R_23_6_2_5 > 6_S_14_8_4_7 > 8_R_10_11_6_9 > 12_S_14_11_15_13 > 15_S_19_17_12_16 > 2.61634 > 0.000189505 > 1 > 2_S_10_4_1_3 > 4_R_23_6_2_5 > 6_S_14_8_4_7 > 8_R_10_11_6_9 > 12_S_14_11_15_13 > 15_S_19_17_12_16 > 2_S_10_4_1_3 > 4_R_23_6_2_5 > 6_S_14_8_4_7 > 8_R_10_11_6_9 > 12_S_14_11_15_13 > 15_S_19_17_12_16 > ZINC01607393-760 $$$$ ZINC01608878 3D Structure written by MMmdl. 27 26 0 0 1 0 999 V2000 -3.1814 0.3319 -1.9379 C 0 0 0 0 0 0 -2.6824 0.4445 -0.4870 C 0 0 1 0 0 0 -2.6569 -0.5557 -0.0546 H 0 0 0 0 0 0 -1.2247 0.9395 -0.4381 C 0 0 0 0 0 0 -0.3758 0.4399 -1.1757 O 0 0 0 0 0 0 -0.9238 1.9107 0.4344 N 0 0 0 0 0 0 0.3792 2.3933 0.5501 N 0 0 0 0 0 0 -3.8424 1.4512 0.5067 S 0 0 0 0 0 0 -5.1022 0.2049 0.9605 C 0 0 1 0 0 0 -5.2027 -0.4853 0.1229 H 0 0 0 0 0 0 -4.6436 -0.5933 2.1931 C 0 0 0 0 0 0 -6.5121 0.7886 1.1702 C 0 0 0 0 0 0 -7.4146 0.0822 1.6183 O 0 0 0 0 0 0 -6.7129 2.0709 0.8382 N 0 0 0 0 0 0 -7.9684 2.6609 0.9796 N 0 0 0 0 0 0 -3.2198 1.3102 -2.4179 H 0 0 0 0 0 0 -2.5241 -0.3014 -2.5358 H 0 0 0 0 0 0 -4.1788 -0.1031 -1.9875 H 0 0 0 0 0 0 -1.6527 2.2955 1.0217 H 0 0 0 0 0 0 1.0074 1.6679 0.2009 H 0 0 0 0 0 0 0.4901 3.1993 -0.0624 H 0 0 0 0 0 0 -5.3636 -1.3710 2.4529 H 0 0 0 0 0 0 -3.6874 -1.0855 2.0204 H 0 0 0 0 0 0 -4.5330 0.0549 3.0629 H 0 0 0 0 0 0 -5.9427 2.6174 0.4744 H 0 0 0 0 0 0 -8.6620 1.9116 0.9746 H 0 0 0 0 0 0 -8.0239 3.1080 1.8929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 20 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 M END > ZINC01608878 > 2_S_8_4_1_3 > 9_S_8_12_11_10 > 5.21789 > 0.000194437 > 1 > 2_S_8_4_1_3 > 9_S_8_12_11_10 > 2_S_8_4_1_3 > 9_S_8_12_11_10 > ZINC01608878-761 $$$$ ZINC01609079 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 3.1579 5.7916 3.0815 C 0 0 0 0 0 0 2.5064 5.5995 4.3151 C 0 0 0 0 0 0 1.9289 4.3539 4.6212 C 0 0 0 0 0 0 2.0037 3.2981 3.6920 C 0 0 0 0 0 0 2.6538 3.4937 2.4578 C 0 0 0 0 0 0 3.2339 4.7426 2.1423 C 0 0 0 0 0 0 3.9109 4.9745 0.8593 C 0 0 0 0 0 0 3.5433 4.5168 -0.3552 C 0 0 0 0 0 0 2.3352 3.7536 -0.8331 C 0 0 2 0 0 0 2.6170 2.6994 -0.8169 H 0 0 0 0 0 0 2.3071 4.2837 -2.2207 C 0 0 2 0 0 0 2.1493 5.3685 -2.1892 H 0 0 0 0 0 0 0.9971 3.7630 -2.7961 C 0 0 1 0 0 0 0.7718 4.2002 -3.7690 H 0 0 0 0 0 0 0.6122 2.2545 -2.7240 C 0 0 0 0 0 0 0.5885 1.6919 -1.3947 O 0 0 0 0 0 0 0.2014 2.5321 -0.3358 C 0 0 1 0 0 0 0.5738 2.0800 0.5860 H 0 0 0 0 0 0 0.8177 3.9304 -0.5539 C 0 0 2 0 0 0 0.2471 4.3794 -1.7571 O 0 0 0 0 0 0 0.5183 4.7730 0.5197 O 0 0 0 0 0 0 -1.1957 2.6341 -0.2028 O 0 0 0 0 0 0 3.6496 4.1983 -2.6267 O 0 0 0 0 0 0 4.3981 4.6054 -1.5652 C 0 0 0 0 0 0 5.5870 4.9116 -1.6032 O 0 0 0 0 0 0 1.3034 4.1791 5.8196 O 0 0 0 0 0 0 3.5922 6.7546 2.8558 H 0 0 0 0 0 0 2.4489 6.4101 5.0268 H 0 0 0 0 0 0 1.5704 2.3350 3.9154 H 0 0 0 0 0 0 2.7172 2.6748 1.7585 H 0 0 0 0 0 0 4.8662 5.4765 0.9336 H 0 0 0 0 0 0 1.2755 1.6605 -3.3528 H 0 0 0 0 0 0 -0.3900 2.1390 -3.1382 H 0 0 0 0 0 0 -0.4145 4.6767 0.6594 H 0 0 0 0 0 0 -1.5391 1.7551 -0.1638 H 0 0 0 0 0 0 0.9609 3.3091 5.9496 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 26 36 1 0 0 0 M END > ZINC01609079 > 9_R_19_11_8_10 > 11_R_23_13_9_12 > 13_R_20_11_15_14 > 17_S_16_22_19_18 > 19_R_20_21_17_9 > 58.7799 > 7.63753e-05 > 1 > 9_R_19_11_8_10 > 11_R_23_13_9_12 > 13_R_20_11_15_14 > 17_S_16_22_19_18 > 19_R_20_21_17_9 > 9_R_19_11_8_10 > 11_R_23_13_9_12 > 13_R_20_11_15_14 > 17_S_16_22_19_18 > 19_R_20_21_17_9 > ZINC01609079-762 $$$$ ZINC01609152 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.4680 -2.5148 4.0120 C 0 0 0 0 0 0 -0.7770 -3.1568 3.7550 O 0 0 0 0 0 0 -1.3924 -2.8506 2.5711 C 0 0 0 0 0 0 -2.5907 -3.5341 2.3998 N 0 0 0 0 0 0 -2.9006 -4.1743 3.1114 H 0 0 0 0 0 0 -3.3767 -3.3809 1.3156 C 0 0 0 0 0 0 -4.4343 -3.9965 1.2131 O 0 0 0 0 0 0 -2.8660 -2.4412 0.3142 C 0 0 0 0 0 0 -1.6849 -1.8107 0.5196 C 0 0 0 0 0 0 -0.9415 -2.0105 1.6888 N 0 0 0 0 0 0 -1.1265 -0.8985 -0.3639 N 0 0 0 0 0 0 0.2270 -0.3758 -0.3802 C 0 0 2 0 0 0 0.8699 -1.0808 0.1529 H 0 0 0 0 0 0 0.2342 1.0171 0.2797 C 0 0 2 0 0 0 -0.4742 1.6556 -0.2515 H 0 0 0 0 0 0 1.6497 1.6241 0.2163 C 0 0 2 0 0 0 1.5969 2.6764 0.4988 H 0 0 0 0 0 0 2.2930 1.4858 -1.1774 C 0 0 1 0 0 0 3.3656 1.6679 -1.0923 H 0 0 0 0 0 0 2.0772 0.0709 -1.7728 C 0 0 1 0 0 0 2.6628 -0.6346 -1.1791 H 0 0 0 0 0 0 0.6943 -0.2762 -1.6831 O 0 0 0 0 0 0 2.5155 -0.0479 -3.2434 C 0 0 0 0 0 0 2.8045 -1.3965 -3.5694 O 0 0 0 0 0 0 1.7874 2.4867 -2.0468 O 0 0 0 0 0 0 2.4199 0.9928 1.2153 O 0 0 0 0 0 0 -0.1246 0.9002 1.6471 O 0 0 0 0 0 0 0.3602 -1.4294 4.0562 H 0 0 0 0 0 0 0.8534 -2.8468 4.9758 H 0 0 0 0 0 0 1.2139 -2.7644 3.2549 H 0 0 0 0 0 0 -3.4402 -2.2747 -0.5856 H 0 0 0 0 0 0 -1.7267 -0.4908 -1.0675 H 0 0 0 0 0 0 1.7453 0.3527 -3.9040 H 0 0 0 0 0 0 3.4192 0.5381 -3.4148 H 0 0 0 0 0 0 2.8550 -1.4753 -4.5096 H 0 0 0 0 0 0 2.0412 3.3315 -1.7061 H 0 0 0 0 0 0 1.7850 0.8649 1.9166 H 0 0 0 0 0 0 -0.6612 0.1109 1.6917 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 M END > ZINC01609152 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > 4.48051 > 9.49528e-05 > 1 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > ZINC01609152-763 $$$$ ZINC01609152 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.3505 -4.0787 1.5669 C 0 0 0 0 0 0 0.0884 -4.3439 2.1731 O 0 0 0 0 0 0 -0.9735 -3.5130 1.9069 C 0 0 0 0 0 0 -2.1607 -3.8733 2.2837 N 0 0 0 0 0 0 0.2398 -2.1251 0.8642 H 0 0 0 0 0 0 -3.2454 -3.0316 1.9998 C 0 0 0 0 0 0 -4.3939 -3.3274 2.3233 O 0 0 0 0 0 0 -2.9638 -1.7699 1.2971 C 0 0 0 0 0 0 -1.6998 -1.4395 0.9528 C 0 0 0 0 0 0 -0.6757 -2.3224 1.2513 N 0 0 0 0 0 0 -1.4530 -0.2456 0.3000 N 0 0 0 0 0 0 -0.1438 0.3647 0.2108 C 0 0 2 0 0 0 0.2957 0.3421 1.2120 H 0 0 0 0 0 0 -0.2841 1.8097 -0.3051 C 0 0 2 0 0 0 -0.7863 1.7843 -1.2744 H 0 0 0 0 0 0 1.1151 2.4466 -0.4546 C 0 0 2 0 0 0 1.0235 3.3866 -1.0007 H 0 0 0 0 0 0 2.1229 1.5194 -1.1665 C 0 0 1 0 0 0 3.1345 1.8899 -0.9918 H 0 0 0 0 0 0 2.0261 0.0664 -0.6368 C 0 0 1 0 0 0 2.3878 0.0587 0.3940 H 0 0 0 0 0 0 0.6624 -0.3470 -0.6628 O 0 0 0 0 0 0 2.8419 -0.9586 -1.4394 C 0 0 0 0 0 0 3.0091 -2.1428 -0.6751 O 0 0 0 0 0 0 1.9194 1.5607 -2.5688 O 0 0 0 0 0 0 1.5600 2.7870 0.8400 O 0 0 0 0 0 0 -1.0199 2.5960 0.6203 O 0 0 0 0 0 0 1.7799 -3.1375 1.9144 H 0 0 0 0 0 0 2.0478 -4.8721 1.8348 H 0 0 0 0 0 0 1.2777 -4.0625 0.4781 H 0 0 0 0 0 0 -3.7912 -1.1112 1.0776 H 0 0 0 0 0 0 -2.1392 0.0798 -0.3682 H 0 0 0 0 0 0 2.3548 -1.1798 -2.3904 H 0 0 0 0 0 0 3.8286 -0.5544 -1.6690 H 0 0 0 0 0 0 3.4583 -2.7789 -1.2127 H 0 0 0 0 0 0 2.1114 2.4355 -2.8733 H 0 0 0 0 0 0 0.7675 3.0990 1.2704 H 0 0 0 0 0 0 -1.7016 2.0432 0.9794 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 M END > ZINC01609152 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > 30.2423 > 7.78894e-05 > 1 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > ZINC01609152-764 $$$$ ZINC01609152 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.4495 -2.1890 4.0171 C 0 0 0 0 0 0 -0.8213 -2.8118 3.8638 O 0 0 0 0 0 0 -1.4781 -2.6580 2.6926 C 0 0 0 0 0 0 -2.6475 -3.2734 2.6336 N 0 0 0 0 0 0 -4.9540 -3.7215 0.5752 H 0 0 0 0 0 0 -3.3463 -3.1558 1.5021 C 0 0 0 0 0 0 -4.5506 -3.7850 1.4231 O 0 0 0 0 0 0 -2.8687 -2.4099 0.4174 C 0 0 0 0 0 0 -1.6179 -1.8071 0.5844 C 0 0 0 0 0 0 -0.9282 -1.9150 1.7291 N 0 0 0 0 0 0 -1.0853 -1.0749 -0.4106 N 0 0 0 0 0 0 0.2511 -0.5041 -0.4086 C 0 0 2 0 0 0 0.9191 -1.2070 0.0974 H 0 0 0 0 0 0 0.2357 0.8774 0.2880 C 0 0 2 0 0 0 -0.5080 1.5072 -0.2040 H 0 0 0 0 0 0 1.6290 1.5362 0.1949 C 0 0 2 0 0 0 1.5457 2.5809 0.4975 H 0 0 0 0 0 0 2.2415 1.4479 -1.2156 C 0 0 1 0 0 0 3.3085 1.6686 -1.1526 H 0 0 0 0 0 0 2.0639 0.0363 -1.8271 C 0 0 1 0 0 0 2.6824 -0.6589 -1.2552 H 0 0 0 0 0 0 0.6944 -0.3526 -1.7164 O 0 0 0 0 0 0 2.4773 -0.0451 -3.3073 C 0 0 0 0 0 0 2.7903 -1.3804 -3.6653 O 0 0 0 0 0 0 1.6791 2.4436 -2.0558 O 0 0 0 0 0 0 2.4559 0.9208 1.1585 O 0 0 0 0 0 0 -0.0620 0.7345 1.6668 O 0 0 0 0 0 0 0.3714 -1.1034 3.9440 H 0 0 0 0 0 0 0.8517 -2.4268 5.0014 H 0 0 0 0 0 0 1.1621 -2.5463 3.2720 H 0 0 0 0 0 0 -3.4223 -2.3172 -0.5036 H 0 0 0 0 0 0 -1.6989 -0.7280 -1.1295 H 0 0 0 0 0 0 1.6868 0.3507 -3.9464 H 0 0 0 0 0 0 3.3645 0.5645 -3.4825 H 0 0 0 0 0 0 2.8692 -1.4300 -4.6054 H 0 0 0 0 0 0 1.9014 3.2911 -1.7001 H 0 0 0 0 0 0 1.8562 0.7772 1.8866 H 0 0 0 0 0 0 -0.4083 -0.1569 1.7634 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 M END > ZINC01609152 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > -111.385 > 6.87388e-05 > 1 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > ZINC01609152-765 $$$$ ZINC01609155 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -5.0407 0.9842 -3.2586 C 0 0 0 0 0 0 -5.6143 2.7006 -3.1504 S 0 0 0 0 0 0 -4.1519 3.4943 -2.4309 C 0 0 0 0 0 0 -4.3648 4.8638 -2.2807 N 0 0 0 0 0 0 -5.2470 5.2580 -2.5618 H 0 0 0 0 0 0 -3.4506 5.7166 -1.7786 C 0 0 0 0 0 0 -3.6997 6.9143 -1.6718 O 0 0 0 0 0 0 -2.1842 5.0963 -1.3912 C 0 0 0 0 0 0 -2.0140 3.7629 -1.5449 C 0 0 0 0 0 0 -3.0276 2.9558 -2.0736 N 0 0 0 0 0 0 -0.8428 3.0929 -1.2211 N 0 0 0 0 0 0 -0.6328 1.6576 -1.0948 C 0 0 2 0 0 0 -1.6168 1.1913 -1.0317 H 0 0 0 0 0 0 0.1613 1.3480 0.2067 C 0 0 1 0 0 0 0.0587 0.2815 0.4149 H 0 0 0 0 0 0 1.6525 1.7034 0.0187 C 0 0 2 0 0 0 1.7804 2.7856 -0.0389 H 0 0 0 0 0 0 2.2024 1.0434 -1.2469 C 0 0 1 0 0 0 2.1603 -0.0439 -1.1535 H 0 0 0 0 0 0 1.3474 1.4781 -2.4432 C 0 0 0 0 0 0 0.0002 1.0836 -2.2059 O 0 0 0 0 0 0 3.5545 1.4412 -1.4056 O 0 0 0 0 0 0 2.4453 1.1985 1.0738 O 0 0 0 0 0 0 -0.3565 2.0995 1.2913 O 0 0 0 0 0 0 -5.8161 0.3520 -3.6900 H 0 0 0 0 0 0 -4.1507 0.9202 -3.8854 H 0 0 0 0 0 0 -4.7922 0.6033 -2.2677 H 0 0 0 0 0 0 -1.3991 5.7196 -0.9896 H 0 0 0 0 0 0 -0.1318 3.6385 -0.7529 H 0 0 0 0 0 0 1.4089 2.5547 -2.6102 H 0 0 0 0 0 0 1.6955 0.9945 -3.3561 H 0 0 0 0 0 0 3.9045 1.0099 -2.1716 H 0 0 0 0 0 0 3.3391 1.3075 0.7734 H 0 0 0 0 0 0 -1.2769 1.9050 1.3736 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 M END > ZINC01609155 > 12_S_21_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_R_22_16_20_19 > -4.70464 > 8.09567e-05 > 1 > 12_S_21_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_R_22_16_20_19 > 12_S_21_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_R_22_16_20_19 > ZINC01609155-766 $$$$ ZINC01609155 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -3.9625 0.9873 -3.8409 C 0 0 0 0 0 0 -4.7472 2.6075 -4.0885 S 0 0 0 0 0 0 -3.9027 3.7085 -2.9012 C 0 0 0 0 0 0 -4.1804 4.9673 -2.7460 N 0 0 0 0 0 0 -2.6662 2.0898 -2.3353 H 0 0 0 0 0 0 -3.4666 5.7318 -1.8124 C 0 0 0 0 0 0 -3.7036 6.9253 -1.6380 O 0 0 0 0 0 0 -2.4141 5.0519 -1.0463 C 0 0 0 0 0 0 -2.1681 3.7393 -1.2375 C 0 0 0 0 0 0 -2.9176 3.0536 -2.1743 N 0 0 0 0 0 0 -1.1689 3.1094 -0.5208 N 0 0 0 0 0 0 -0.9978 1.6790 -0.3760 C 0 0 2 0 0 0 -1.9215 1.3029 0.0686 H 0 0 0 0 0 0 0.1963 1.3982 0.5720 C 0 0 1 0 0 0 0.1709 0.3448 0.8578 H 0 0 0 0 0 0 1.5157 1.7331 -0.1349 C 0 0 2 0 0 0 1.5761 2.8000 -0.3611 H 0 0 0 0 0 0 1.6202 0.9272 -1.4256 C 0 0 1 0 0 0 1.6061 -0.1435 -1.2122 H 0 0 0 0 0 0 0.4136 1.2967 -2.3045 C 0 0 0 0 0 0 -0.7977 1.0122 -1.6003 O 0 0 0 0 0 0 2.8500 1.2628 -2.0438 O 0 0 0 0 0 0 2.6012 1.3842 0.6992 O 0 0 0 0 0 0 0.1666 2.2086 1.7252 O 0 0 0 0 0 0 -4.4151 0.2578 -4.5123 H 0 0 0 0 0 0 -2.8959 1.0327 -4.0624 H 0 0 0 0 0 0 -4.1069 0.6382 -2.8181 H 0 0 0 0 0 0 -1.8482 5.6260 -0.3273 H 0 0 0 0 0 0 -0.5682 3.6478 0.0962 H 0 0 0 0 0 0 0.4409 2.3497 -2.5910 H 0 0 0 0 0 0 0.4243 0.7182 -3.2284 H 0 0 0 0 0 0 2.9230 0.7819 -2.8560 H 0 0 0 0 0 0 3.3562 1.3895 0.1199 H 0 0 0 0 0 0 1.0340 2.1101 2.1057 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 28 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 M END > ZINC01609155 > 12_S_21_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_R_22_16_20_19 > 13.9831 > 6.66877e-05 > 1 > 12_S_21_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_R_22_16_20_19 > 12_S_21_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_R_22_16_20_19 > ZINC01609155-767 $$$$ ZINC01609155 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -4.9332 1.0913 -3.3519 C 0 0 0 0 0 0 -5.6616 2.6867 -2.8819 S 0 0 0 0 0 0 -4.2402 3.5859 -2.2878 C 0 0 0 0 0 0 -4.4717 4.8345 -1.9169 N 0 0 0 0 0 0 -2.8730 7.2085 -0.6751 H 0 0 0 0 0 0 -3.4224 5.5290 -1.4719 C 0 0 0 0 0 0 -3.6262 6.8172 -1.0814 O 0 0 0 0 0 0 -2.1398 4.9698 -1.4051 C 0 0 0 0 0 0 -2.0239 3.6338 -1.8126 C 0 0 0 0 0 0 -3.0790 2.9450 -2.2661 N 0 0 0 0 0 0 -0.8183 3.0338 -1.8003 N 0 0 0 0 0 0 -0.6699 1.6276 -1.4429 C 0 0 2 0 0 0 -1.6576 1.1636 -1.4690 H 0 0 0 0 0 0 -0.0919 1.5011 -0.0083 C 0 0 1 0 0 0 -0.2454 0.4756 0.3336 H 0 0 0 0 0 0 1.4029 1.8460 -0.0081 C 0 0 2 0 0 0 1.5577 2.8930 -0.2758 H 0 0 0 0 0 0 2.1355 0.9507 -1.0018 C 0 0 1 0 0 0 2.0234 -0.1004 -0.7282 H 0 0 0 0 0 0 1.5189 1.1938 -2.3886 C 0 0 0 0 0 0 0.1244 0.8959 -2.3441 O 0 0 0 0 0 0 3.5082 1.3007 -0.9638 O 0 0 0 0 0 0 1.9466 1.6265 1.2774 O 0 0 0 0 0 0 -0.6869 2.4028 0.8986 O 0 0 0 0 0 0 -5.7006 0.4309 -3.7531 H 0 0 0 0 0 0 -4.1647 1.2336 -4.1120 H 0 0 0 0 0 0 -4.4795 0.6105 -2.4851 H 0 0 0 0 0 0 -1.2904 5.5301 -1.0491 H 0 0 0 0 0 0 -0.1257 3.6165 -1.3658 H 0 0 0 0 0 0 1.6705 2.2235 -2.7164 H 0 0 0 0 0 0 1.9888 0.5513 -3.1335 H 0 0 0 0 0 0 3.9720 0.7575 -1.5854 H 0 0 0 0 0 0 2.8868 1.5966 1.1333 H 0 0 0 0 0 0 -0.1275 2.3648 1.6673 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 28 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 M END > ZINC01609155 > 12_S_21_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_R_22_16_20_19 > -125.052 > 6.87099e-05 > 1 > 12_S_21_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_R_22_16_20_19 > 12_S_21_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_R_22_16_20_19 > ZINC01609155-768 $$$$ ZINC01609156 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.9095 -2.3042 4.0660 C 0 0 0 0 0 0 -0.6029 -3.3039 4.1267 S 0 0 0 0 0 0 -1.3767 -2.8318 2.5576 C 0 0 0 0 0 0 -2.5906 -3.4957 2.3880 N 0 0 0 0 0 0 -2.9036 -4.1376 3.0974 H 0 0 0 0 0 0 -3.3951 -3.3325 1.3191 C 0 0 0 0 0 0 -4.4600 -3.9377 1.2350 O 0 0 0 0 0 0 -2.8929 -2.3963 0.3135 C 0 0 0 0 0 0 -1.7028 -1.7823 0.5037 C 0 0 0 0 0 0 -0.9472 -1.9988 1.6605 N 0 0 0 0 0 0 -1.1440 -0.8713 -0.3802 N 0 0 0 0 0 0 0.2164 -0.3674 -0.4085 C 0 0 2 0 0 0 0.8566 -1.0924 0.1005 H 0 0 0 0 0 0 0.2554 1.0120 0.2785 C 0 0 2 0 0 0 -0.4523 1.6711 -0.2279 H 0 0 0 0 0 0 1.6788 1.5993 0.2034 C 0 0 2 0 0 0 1.6459 2.6470 0.5053 H 0 0 0 0 0 0 2.2993 1.4769 -1.2021 C 0 0 1 0 0 0 3.3758 1.6405 -1.1296 H 0 0 0 0 0 0 2.0520 0.0772 -1.8205 C 0 0 1 0 0 0 2.6351 -0.6485 -1.2490 H 0 0 0 0 0 0 0.6653 -0.2496 -1.7163 O 0 0 0 0 0 0 2.4666 -0.0208 -3.2995 C 0 0 0 0 0 0 2.7313 -1.3672 -3.6540 O 0 0 0 0 0 0 1.7972 2.5017 -2.0451 O 0 0 0 0 0 0 2.4528 0.9388 1.1804 O 0 0 0 0 0 0 -0.0815 0.8728 1.6497 O 0 0 0 0 0 0 1.5123 -2.4750 4.9574 H 0 0 0 0 0 0 1.5040 -2.5655 3.1900 H 0 0 0 0 0 0 0.6635 -1.2433 4.0115 H 0 0 0 0 0 0 -3.4799 -2.2189 -0.5757 H 0 0 0 0 0 0 -1.7479 -0.4495 -1.0720 H 0 0 0 0 0 0 1.6923 0.4026 -3.9409 H 0 0 0 0 0 0 3.3758 0.5555 -3.4743 H 0 0 0 0 0 0 2.7613 -1.4306 -4.5962 H 0 0 0 0 0 0 2.0691 3.3360 -1.6926 H 0 0 0 0 0 0 1.8231 0.8082 1.8859 H 0 0 0 0 0 0 -0.6321 0.0921 1.6860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 M END > ZINC01609156 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > -0.335103 > 0.000146701 > 1 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > ZINC01609156-769 $$$$ ZINC01609156 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.7719 -3.7067 1.6368 C 0 0 0 0 0 0 0.3944 -4.5090 2.5094 S 0 0 0 0 0 0 -1.0656 -3.5032 2.0725 C 0 0 0 0 0 0 -2.2820 -3.7883 2.4268 N 0 0 0 0 0 0 0.1937 -2.2453 0.9458 H 0 0 0 0 0 0 -3.3407 -2.9642 2.0227 C 0 0 0 0 0 0 -4.5056 -3.2108 2.3275 O 0 0 0 0 0 0 -3.0068 -1.7822 1.2179 C 0 0 0 0 0 0 -1.7244 -1.5129 0.8966 C 0 0 0 0 0 0 -0.7368 -2.3862 1.3153 N 0 0 0 0 0 0 -1.4213 -0.3893 0.1516 N 0 0 0 0 0 0 -0.1230 0.2497 0.1190 C 0 0 2 0 0 0 0.3096 0.1681 1.1199 H 0 0 0 0 0 0 -0.2964 1.7257 -0.2882 C 0 0 2 0 0 0 -0.7911 1.7613 -1.2611 H 0 0 0 0 0 0 1.0848 2.4084 -0.3760 C 0 0 2 0 0 0 0.9714 3.3865 -0.8457 H 0 0 0 0 0 0 2.1153 1.5661 -1.1550 C 0 0 1 0 0 0 3.1163 1.9511 -0.9527 H 0 0 0 0 0 0 2.0614 0.0750 -0.7361 C 0 0 1 0 0 0 2.4236 0.0028 0.2919 H 0 0 0 0 0 0 0.7103 -0.3805 -0.7918 O 0 0 0 0 0 0 2.9165 -0.8528 -1.6142 C 0 0 0 0 0 0 3.1825 -2.0651 -0.9269 O 0 0 0 0 0 0 1.9078 1.7073 -2.5504 O 0 0 0 0 0 0 1.5160 2.6539 0.9446 O 0 0 0 0 0 0 -1.0590 2.4206 0.6872 O 0 0 0 0 0 0 2.6952 -4.2536 1.8259 H 0 0 0 0 0 0 1.5968 -3.7078 0.5608 H 0 0 0 0 0 0 1.9142 -2.6812 1.9782 H 0 0 0 0 0 0 -3.8100 -1.1308 0.9066 H 0 0 0 0 0 0 -2.0986 -0.0525 -0.5201 H 0 0 0 0 0 0 2.4183 -1.0490 -2.5649 H 0 0 0 0 0 0 3.8701 -0.3760 -1.8443 H 0 0 0 0 0 0 3.6284 -2.6493 -1.5228 H 0 0 0 0 0 0 2.0757 2.6073 -2.7884 H 0 0 0 0 0 0 0.7151 2.9149 1.3930 H 0 0 0 0 0 0 -1.7297 1.8248 0.9952 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 M END > ZINC01609156 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > 25.8765 > 0.000100421 > 1 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > ZINC01609156-770 $$$$ ZINC01609156 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.9897 -2.0902 3.7997 C 0 0 0 0 0 0 -0.6465 -2.7473 4.2353 S 0 0 0 0 0 0 -1.5415 -2.5819 2.7034 C 0 0 0 0 0 0 -2.7168 -3.1852 2.6594 N 0 0 0 0 0 0 -5.0287 -3.6217 0.6018 H 0 0 0 0 0 0 -3.4097 -3.0722 1.5239 C 0 0 0 0 0 0 -4.6220 -3.6862 1.4484 O 0 0 0 0 0 0 -2.9168 -2.3469 0.4313 C 0 0 0 0 0 0 -1.6584 -1.7572 0.5945 C 0 0 0 0 0 0 -0.9742 -1.8574 1.7428 N 0 0 0 0 0 0 -1.1111 -1.0479 -0.4091 N 0 0 0 0 0 0 0.2262 -0.4786 -0.3974 C 0 0 2 0 0 0 0.8837 -1.1671 0.1410 H 0 0 0 0 0 0 0.1985 0.9214 0.2594 C 0 0 2 0 0 0 -0.5276 1.5409 -0.2705 H 0 0 0 0 0 0 1.5977 1.5693 0.1853 C 0 0 2 0 0 0 1.5136 2.6221 0.4585 H 0 0 0 0 0 0 2.2438 1.4415 -1.2074 C 0 0 1 0 0 0 3.3103 1.6574 -1.1243 H 0 0 0 0 0 0 2.0715 0.0161 -1.7882 C 0 0 1 0 0 0 2.6735 -0.6676 -1.1856 H 0 0 0 0 0 0 0.6977 -0.3640 -1.6987 O 0 0 0 0 0 0 2.5177 -0.1047 -3.2561 C 0 0 0 0 0 0 2.8309 -1.4504 -3.5726 O 0 0 0 0 0 0 1.7077 2.4187 -2.0854 O 0 0 0 0 0 0 2.3955 0.9742 1.1857 O 0 0 0 0 0 0 -0.1387 0.8191 1.6326 O 0 0 0 0 0 0 1.6725 -2.1976 4.6416 H 0 0 0 0 0 0 1.4034 -2.6297 2.9474 H 0 0 0 0 0 0 0.9224 -1.0328 3.5450 H 0 0 0 0 0 0 -3.4654 -2.2599 -0.4936 H 0 0 0 0 0 0 -1.7182 -0.7006 -1.1337 H 0 0 0 0 0 0 1.7442 0.2788 -3.9229 H 0 0 0 0 0 0 3.4122 0.4956 -3.4264 H 0 0 0 0 0 0 2.9337 -1.5240 -4.5088 H 0 0 0 0 0 0 1.9300 3.2738 -1.7483 H 0 0 0 0 0 0 1.7826 0.8736 1.9095 H 0 0 0 0 0 0 -0.4708 -0.0738 1.7517 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 M END > ZINC01609156 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > -115.295 > 0.000134107 > 1 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > ZINC01609156-771 $$$$ ZINC01609206 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -2.9362 7.1968 -1.1369 C 0 0 0 0 0 0 -2.9931 5.7644 -1.6636 C 0 0 0 0 0 0 -2.0287 5.3966 -2.3421 O 0 0 0 0 0 0 -4.1651 4.8722 -1.3540 C 0 0 0 0 0 0 -5.4230 5.3808 -0.7529 C 0 0 0 0 0 0 -5.6578 6.5485 -0.4463 O 0 0 0 0 0 0 -6.3869 4.4638 -0.5413 N 0 0 0 0 0 0 -7.2501 4.7848 -0.1349 H 0 0 0 0 0 0 -6.2509 3.1270 -0.8671 C 0 0 0 0 0 0 -5.1646 2.6550 -1.3891 N 0 0 0 0 0 0 -4.0911 3.5253 -1.6176 C 0 0 0 0 0 0 -2.9950 2.8584 -2.1598 N 0 0 0 0 0 0 -2.7317 1.4309 -2.2919 C 0 0 1 0 0 0 -3.3658 0.9159 -1.5680 H 0 0 0 0 0 0 -3.0499 0.9351 -3.7183 C 0 0 2 0 0 0 -3.0143 -0.1562 -3.7142 H 0 0 0 0 0 0 -2.0061 1.5035 -4.6815 C 0 0 1 0 0 0 -2.0650 2.5939 -4.7102 H 0 0 0 0 0 0 -0.6206 1.0477 -4.2278 C 0 0 2 0 0 0 -0.5538 -0.0414 -4.2526 H 0 0 0 0 0 0 -0.3722 1.5648 -2.7903 C 0 0 1 0 0 0 -0.3690 2.6567 -2.7926 H 0 0 0 0 0 0 -1.4246 1.0752 -1.9441 O 0 0 0 0 0 0 0.9559 1.0551 -2.2060 C 0 0 0 0 0 0 1.3023 1.7974 -1.0495 O 0 0 0 0 0 0 0.2710 1.5846 -5.1784 O 0 0 0 0 0 0 -2.2799 0.9972 -5.9725 O 0 0 0 0 0 0 -4.3324 1.3587 -4.1300 O 0 0 0 0 0 0 -7.3751 2.3993 -0.5857 O 0 0 0 0 0 0 -7.3362 1.0127 -0.9086 C 0 0 0 0 0 0 -3.1172 7.2177 -0.0625 H 0 0 0 0 0 0 -1.9552 7.6324 -1.3265 H 0 0 0 0 0 0 -3.6863 7.8140 -1.6310 H 0 0 0 0 0 0 -2.2514 3.4717 -2.4943 H 0 0 0 0 0 0 0.8973 -0.0091 -1.9750 H 0 0 0 0 0 0 1.7553 1.1830 -2.9377 H 0 0 0 0 0 0 2.1259 1.4758 -0.7169 H 0 0 0 0 0 0 -0.1823 1.4760 -6.0093 H 0 0 0 0 0 0 -3.2296 1.0205 -6.0378 H 0 0 0 0 0 0 -4.5925 2.0157 -3.4899 H 0 0 0 0 0 0 -8.2874 0.5528 -0.6416 H 0 0 0 0 0 0 -7.1806 0.8517 -1.9771 H 0 0 0 0 0 0 -6.5518 0.4926 -0.3556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 11 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 27 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 27 39 1 0 0 0 28 40 1 0 0 0 29 30 1 0 0 0 30 41 1 0 0 0 30 42 1 0 0 0 30 43 1 0 0 0 M END > ZINC01609206 > 13_R_23_12_15_14 > 15_S_28_13_17_16 > 17_R_27_15_19_18 > 19_S_26_17_21_20 > 21_S_23_19_24_22 > 29.3591 > 5.85035e-05 > 1 > 13_R_23_12_15_14 > 15_S_28_13_17_16 > 17_R_27_15_19_18 > 19_S_26_17_21_20 > 21_S_23_19_24_22 > 13_R_23_12_15_14 > 15_S_28_13_17_16 > 17_R_27_15_19_18 > 19_S_26_17_21_20 > 21_S_23_19_24_22 > ZINC01609206-772 $$$$ ZINC01609206 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -4.2289 7.2842 -2.6556 C 0 0 0 0 0 0 -3.9083 5.7916 -2.7096 C 0 0 0 0 0 0 -3.0809 5.4591 -3.5690 O 0 0 0 0 0 0 -4.5570 4.8082 -1.7576 C 0 0 0 0 0 0 -5.6686 5.2010 -0.8403 C 0 0 0 0 0 0 -6.1433 6.3357 -0.8164 O 0 0 0 0 0 0 -6.2002 4.2388 0.0279 N 0 0 0 0 0 0 -4.3322 1.6742 -0.7994 H 0 0 0 0 0 0 -5.7273 3.0378 0.0039 C 0 0 0 0 0 0 -4.7276 2.6041 -0.8474 N 0 0 0 0 0 0 -4.1373 3.4989 -1.7213 C 0 0 0 0 0 0 -3.1092 3.0142 -2.5124 N 0 0 0 0 0 0 -3.1801 1.8062 -3.3104 C 0 0 1 0 0 0 -4.2337 1.5264 -3.3799 H 0 0 0 0 0 0 -2.6166 2.0525 -4.7311 C 0 0 2 0 0 0 -2.8319 1.1635 -5.3278 H 0 0 0 0 0 0 -1.1015 2.2666 -4.6408 C 0 0 1 0 0 0 -0.8744 3.1752 -4.0793 H 0 0 0 0 0 0 -0.4626 1.0481 -3.9736 C 0 0 2 0 0 0 -0.6276 0.1551 -4.5793 H 0 0 0 0 0 0 -1.0857 0.8621 -2.5702 C 0 0 1 0 0 0 -0.8509 1.7274 -1.9473 H 0 0 0 0 0 0 -2.5050 0.7311 -2.7262 O 0 0 0 0 0 0 -0.5966 -0.4132 -1.8654 C 0 0 0 0 0 0 -0.9983 -0.4021 -0.5048 O 0 0 0 0 0 0 0.9178 1.3303 -3.9329 O 0 0 0 0 0 0 -0.5976 2.4068 -5.9537 O 0 0 0 0 0 0 -3.2032 3.1729 -5.3714 O 0 0 0 0 0 0 -6.2458 2.0997 0.8631 O 0 0 0 0 0 0 -5.5478 0.8728 1.0605 C 0 0 0 0 0 0 -4.0843 7.6725 -1.6475 H 0 0 0 0 0 0 -3.5742 7.8382 -3.3284 H 0 0 0 0 0 0 -5.2593 7.4650 -2.9611 H 0 0 0 0 0 0 -2.4806 3.7256 -2.8761 H 0 0 0 0 0 0 -0.9710 -1.3062 -2.3672 H 0 0 0 0 0 0 0.4933 -0.4571 -1.8985 H 0 0 0 0 0 0 -0.6158 -1.1508 -0.0725 H 0 0 0 0 0 0 1.1051 1.7156 -4.7838 H 0 0 0 0 0 0 -1.2674 2.8902 -6.4275 H 0 0 0 0 0 0 -3.1768 3.9272 -4.7885 H 0 0 0 0 0 0 -6.0438 0.3051 1.8476 H 0 0 0 0 0 0 -5.5539 0.2553 0.1609 H 0 0 0 0 0 0 -4.5165 1.0383 1.3781 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 11 2 0 0 0 5 7 1 0 0 0 5 6 2 0 0 0 7 9 2 0 0 0 8 10 1 0 0 0 9 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 27 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 27 39 1 0 0 0 28 40 1 0 0 0 29 30 1 0 0 0 30 41 1 0 0 0 30 42 1 0 0 0 30 43 1 0 0 0 M END > ZINC01609206 > 13_R_23_12_15_14 > 15_S_28_13_17_16 > 17_R_27_15_19_18 > 19_S_26_17_21_20 > 21_S_23_19_24_22 > 53.2959 > 9.22548e-05 > 1 > 13_R_23_12_15_14 > 15_S_28_13_17_16 > 17_R_27_15_19_18 > 19_S_26_17_21_20 > 21_S_23_19_24_22 > 13_R_23_12_15_14 > 15_S_28_13_17_16 > 17_R_27_15_19_18 > 19_S_26_17_21_20 > 21_S_23_19_24_22 > ZINC01609206-773 $$$$ ZINC01609206 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -2.2061 6.3781 -1.3621 C 0 0 0 0 0 0 -3.0289 5.3947 -2.1888 C 0 0 0 0 0 0 -2.7737 5.2906 -3.3911 O 0 0 0 0 0 0 -4.0527 4.5371 -1.5039 C 0 0 0 0 0 0 -4.7786 4.9470 -0.3615 C 0 0 0 0 0 0 -4.6373 6.1765 0.2022 O 0 0 0 0 0 0 -5.6830 4.1644 0.2343 N 0 0 0 0 0 0 -5.2159 6.2256 0.9482 H 0 0 0 0 0 0 -5.8893 2.9675 -0.2918 C 0 0 0 0 0 0 -5.2975 2.4723 -1.3717 N 0 0 0 0 0 0 -4.3840 3.2462 -1.9781 C 0 0 0 0 0 0 -3.8147 2.7050 -3.0743 N 0 0 0 0 0 0 -3.2071 1.3821 -3.0278 C 0 0 1 0 0 0 -3.9386 0.7138 -2.5671 H 0 0 0 0 0 0 -2.8841 0.8819 -4.4521 C 0 0 2 0 0 0 -2.6774 -0.1893 -4.4006 H 0 0 0 0 0 0 -1.6683 1.6383 -5.0010 C 0 0 1 0 0 0 -1.9043 2.6976 -5.1253 H 0 0 0 0 0 0 -0.4906 1.4652 -4.0447 C 0 0 2 0 0 0 -0.2250 0.4109 -3.9493 H 0 0 0 0 0 0 -0.9046 2.0437 -2.6747 C 0 0 1 0 0 0 -1.1381 3.1031 -2.7885 H 0 0 0 0 0 0 -2.0592 1.3201 -2.2271 O 0 0 0 0 0 0 0.1763 1.8883 -1.5943 C 0 0 0 0 0 0 -0.1164 2.7368 -0.4953 O 0 0 0 0 0 0 0.5779 2.1609 -4.6457 O 0 0 0 0 0 0 -1.3430 1.0960 -6.2652 O 0 0 0 0 0 0 -3.9737 1.1215 -5.3146 O 0 0 0 0 0 0 -6.8095 2.2239 0.3614 O 0 0 0 0 0 0 -7.0924 0.9172 -0.1275 C 0 0 0 0 0 0 -1.9774 5.9608 -0.3816 H 0 0 0 0 0 0 -1.2643 6.5945 -1.8663 H 0 0 0 0 0 0 -2.7482 7.3144 -1.2323 H 0 0 0 0 0 0 -3.2800 3.4024 -3.5857 H 0 0 0 0 0 0 0.2577 0.8501 -1.2703 H 0 0 0 0 0 0 1.1484 2.1795 -1.9953 H 0 0 0 0 0 0 0.5397 2.6005 0.1713 H 0 0 0 0 0 0 0.4906 1.9617 -5.5735 H 0 0 0 0 0 0 -2.1841 0.9515 -6.6872 H 0 0 0 0 0 0 -4.5020 1.7769 -4.8718 H 0 0 0 0 0 0 -7.8435 0.4479 0.5072 H 0 0 0 0 0 0 -7.4887 0.9497 -1.1435 H 0 0 0 0 0 0 -6.2027 0.2859 -0.1127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 7 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 7 9 2 0 0 0 9 29 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 27 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 27 39 1 0 0 0 28 40 1 0 0 0 29 30 1 0 0 0 30 41 1 0 0 0 30 42 1 0 0 0 30 43 1 0 0 0 M END > ZINC01609206 > 13_R_23_12_15_14 > 15_S_28_13_17_16 > 17_R_27_15_19_18 > 19_S_26_17_21_20 > 21_S_23_19_24_22 > -84.5023 > 5.83781e-05 > 1 > 13_R_23_12_15_14 > 15_S_28_13_17_16 > 17_R_27_15_19_18 > 19_S_26_17_21_20 > 21_S_23_19_24_22 > 13_R_23_12_15_14 > 15_S_28_13_17_16 > 17_R_27_15_19_18 > 19_S_26_17_21_20 > 21_S_23_19_24_22 > ZINC01609206-774 $$$$ ZINC01609313 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.9140 -0.5568 2.3754 C 0 0 0 0 0 0 -2.1052 -1.0888 1.5567 C 0 0 1 0 0 0 -2.1351 -2.6334 1.5599 C 0 0 0 0 0 0 -3.4927 -2.9722 2.0972 C 0 0 0 0 0 0 -4.0688 -4.1833 2.1766 C 0 0 0 0 0 0 -4.1237 -1.7385 2.5465 C 0 0 0 0 0 0 -5.2078 -1.6366 3.1153 O 0 0 0 0 0 0 -3.2911 -0.7302 2.2628 O 0 0 0 0 0 0 -2.1716 -0.5461 0.0995 C 0 0 0 0 0 0 -2.3194 0.9243 0.0086 N 0 0 0 0 0 0 -3.5833 1.4474 0.0114 C 0 0 0 0 0 0 -4.6338 0.8020 0.0009 O 0 0 0 0 0 0 -3.5985 2.9005 0.0245 C 0 0 0 0 0 0 -2.4810 3.6643 -0.0194 C 0 0 0 0 0 0 -2.8011 5.0189 0.0037 N 0 0 0 0 0 0 -4.1382 4.9982 0.0670 C 0 0 0 0 0 0 -4.6706 3.7629 0.0799 N 0 0 0 0 0 0 -5.6427 3.4966 0.1293 H 0 0 0 0 0 0 -1.2113 3.0837 -0.0898 N 0 0 0 0 0 0 -1.1638 1.7803 -0.0862 C 0 0 0 0 0 0 0.0568 1.1432 -0.1870 N 0 0 0 0 0 0 -0.9590 0.5258 2.4947 H 0 0 0 0 0 0 -0.9100 -0.9791 3.3811 H 0 0 0 0 0 0 0.0385 -0.8093 1.9106 H 0 0 0 0 0 0 -1.9942 -3.0665 0.5690 H 0 0 0 0 0 0 -1.3807 -3.0589 2.2228 H 0 0 0 0 0 0 -3.5618 -5.0718 1.8327 H 0 0 0 0 0 0 -5.0617 -4.2981 2.5900 H 0 0 0 0 0 0 -3.0120 -1.0215 -0.4110 H 0 0 0 0 0 0 -1.3144 -0.9002 -0.4711 H 0 0 0 0 0 0 -4.7352 5.8982 0.1040 H 0 0 0 0 0 0 0.1983 0.1498 -0.2347 H 0 0 0 0 0 0 0.9065 1.6815 -0.2708 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC01609313 > 2_S_8_9_3_1 > -29.371 > 0.000114067 > 1 > 2_S_8_9_3_1 > 2_S_8_9_3_1 > ZINC01609313-775 $$$$ ZINC01609415 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 3.0898 -0.0542 2.6026 C 0 0 0 0 0 0 2.0068 0.7444 2.1508 C 0 0 0 0 0 0 0.7603 0.6945 2.8576 C 0 0 0 0 0 0 0.6181 -0.1338 3.9988 C 0 0 0 0 0 0 1.7108 -0.9140 4.3998 C 0 0 0 0 0 0 2.9070 -0.8764 3.7223 C 0 0 0 0 0 0 3.7938 -1.7130 4.3168 O 0 0 0 0 0 0 3.1135 -2.2836 5.4052 C 0 0 0 0 0 0 1.8037 -1.7764 5.4433 O 0 0 0 0 0 0 -0.3725 1.4716 2.5168 N 0 0 0 0 0 0 -0.8558 1.7018 1.2930 C 0 0 0 0 0 0 -1.9526 2.2374 1.1709 O 0 0 0 0 0 0 -0.0522 1.2398 0.0622 C 0 0 1 0 0 0 0.0181 0.1516 0.0929 H 0 0 0 0 0 0 -0.6687 1.6660 -1.3047 C 0 0 0 0 0 0 0.4556 2.4259 -1.9438 C 0 0 0 0 0 0 1.5250 2.4768 -1.1533 C 0 0 0 0 0 0 1.3116 1.7955 0.0404 N 0 0 0 0 0 0 2.2695 1.6668 0.9865 C 0 0 0 0 0 0 3.3799 2.1936 0.8863 O 0 0 0 0 0 0 0.2732 3.0034 -3.1849 N 0 0 0 0 0 0 1.2659 3.8857 -3.6365 O 0 0 0 0 0 0 4.0488 -0.0254 2.1044 H 0 0 0 0 0 0 -0.3065 -0.1824 4.5554 H 0 0 0 0 0 0 3.6310 -2.0323 6.3320 H 0 0 0 0 0 0 3.0845 -3.3680 5.2916 H 0 0 0 0 0 0 -0.9990 1.7324 3.2639 H 0 0 0 0 0 0 -0.9333 0.7970 -1.9074 H 0 0 0 0 0 0 -1.5468 2.3082 -1.2272 H 0 0 0 0 0 0 2.4732 2.9707 -1.3210 H 0 0 0 0 0 0 -0.6193 3.0938 -3.6583 H 0 0 0 0 0 0 1.8985 3.3571 -4.1029 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC01609415 > 13_R_18_11_15_14 > 44.8254 > 0.000109191 > 1 > 13_R_18_11_15_14 > 13_R_18_11_15_14 > ZINC01609415-776 $$$$ ZINC01610019 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.4956 5.0808 -1.2876 C 0 0 0 0 0 0 -3.1629 5.0717 -0.0289 O 0 0 0 0 0 0 -2.9434 3.9873 0.7787 C 0 0 0 0 0 0 -3.5829 4.1562 2.0243 N 0 0 0 0 0 0 -4.1030 4.9978 2.1983 H 0 0 0 0 0 0 -3.5390 3.2431 3.0183 C 0 0 0 0 0 0 -4.1104 3.4045 4.0949 O 0 0 0 0 0 0 -2.7312 2.0444 2.6626 C 0 0 0 0 0 0 -2.1640 2.0099 1.4302 C 0 0 0 0 0 0 -2.2435 2.9412 0.4169 N 0 0 0 0 0 0 -1.4560 0.8208 1.4230 N 0 0 0 0 0 0 -1.6656 0.1503 2.5947 N 0 0 0 0 0 0 -2.4111 0.8873 3.3619 N 0 0 0 0 0 0 -0.6411 0.2366 0.3488 C 0 0 2 0 0 0 -1.3471 -0.0851 -0.4173 H 0 0 0 0 0 0 0.2575 -0.9617 0.7800 C 0 0 2 0 0 0 -0.3437 -1.6647 1.3578 H 0 0 0 0 0 0 1.4530 -0.4730 1.6143 C 0 0 2 0 0 0 1.1058 -0.1185 2.5874 H 0 0 0 0 0 0 2.1897 0.6575 0.8908 C 0 0 1 0 0 0 2.6213 0.2920 -0.0429 H 0 0 0 0 0 0 1.2006 1.8004 0.5872 C 0 0 2 0 0 0 0.8027 2.2043 1.5199 H 0 0 0 0 0 0 0.1612 1.2431 -0.2236 O 0 0 0 0 0 0 1.8512 2.9351 -0.2245 C 0 0 0 0 0 0 1.0641 4.1139 -0.1766 O 0 0 0 0 0 0 3.2359 1.0422 1.7572 O 0 0 0 0 0 0 2.3628 -1.5537 1.8024 O 0 0 0 0 0 0 0.7524 -1.7061 -0.3147 O 0 0 0 0 0 0 -1.4113 5.0421 -1.1692 H 0 0 0 0 0 0 -2.8115 4.2477 -1.9181 H 0 0 0 0 0 0 -2.7355 6.0028 -1.8165 H 0 0 0 0 0 0 2.8279 3.1769 0.1971 H 0 0 0 0 0 0 2.0169 2.6272 -1.2576 H 0 0 0 0 0 0 1.5152 4.7917 -0.6554 H 0 0 0 0 0 0 3.6315 0.2253 2.0392 H 0 0 0 0 0 0 1.9735 -2.1676 2.4109 H 0 0 0 0 0 0 1.6001 -2.0335 -0.0321 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 33 1 0 0 0 25 34 1 0 0 0 26 35 1 0 0 0 27 36 1 0 0 0 28 37 1 0 0 0 29 38 1 0 0 0 M END > ZINC01610019 > 14_S_24_11_16_15 > 16_S_29_14_18_17 > 18_S_28_16_20_19 > 20_R_27_18_22_21 > 22_R_24_20_25_23 > 37.1201 > 0.000178937 > 1 > 14_S_24_11_16_15 > 16_S_29_14_18_17 > 18_S_28_16_20_19 > 20_R_27_18_22_21 > 22_R_24_20_25_23 > 14_S_24_11_16_15 > 16_S_29_14_18_17 > 18_S_28_16_20_19 > 20_R_27_18_22_21 > 22_R_24_20_25_23 > ZINC01610019-777 $$$$ ZINC01610019 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.0990 6.0764 -0.2706 C 0 0 0 0 0 0 -2.2930 4.9064 -0.3655 O 0 0 0 0 0 0 -2.6553 3.8317 0.4014 C 0 0 0 0 0 0 -3.6930 3.8399 1.2027 N 0 0 0 0 0 0 -0.9314 2.8828 -0.3460 H 0 0 0 0 0 0 -3.9877 2.6895 1.9660 C 0 0 0 0 0 0 -4.9390 2.6238 2.7431 O 0 0 0 0 0 0 -3.0724 1.5106 1.7932 C 0 0 0 0 0 0 -2.0390 1.6132 0.9336 C 0 0 0 0 0 0 -1.7861 2.7659 0.2107 N 0 0 0 0 0 0 -1.3869 0.3930 0.9831 N 0 0 0 0 0 0 -2.0611 -0.4243 1.8461 N 0 0 0 0 0 0 -3.0566 0.2406 2.3609 N 0 0 0 0 0 0 -0.2640 -0.1416 0.2058 C 0 0 2 0 0 0 -0.7190 -0.7045 -0.6103 H 0 0 0 0 0 0 0.6990 -1.0695 1.0086 C 0 0 2 0 0 0 0.1102 -1.7628 1.6098 H 0 0 0 0 0 0 1.6283 -0.2509 1.9183 C 0 0 2 0 0 0 1.0463 0.1930 2.7298 H 0 0 0 0 0 0 2.3288 0.8513 1.1185 C 0 0 1 0 0 0 2.9703 0.4214 0.3468 H 0 0 0 0 0 0 1.2518 1.7369 0.4725 C 0 0 2 0 0 0 0.6505 2.1946 1.2593 H 0 0 0 0 0 0 0.4572 0.9108 -0.3819 O 0 0 0 0 0 0 1.8147 2.8366 -0.4362 C 0 0 0 0 0 0 0.7409 3.6647 -0.8548 O 0 0 0 0 0 0 3.1258 1.5557 2.0452 O 0 0 0 0 0 0 2.6255 -1.1112 2.4617 O 0 0 0 0 0 0 1.4984 -1.8820 0.1745 O 0 0 0 0 0 0 -4.1278 5.8822 -0.5790 H 0 0 0 0 0 0 -3.1029 6.4810 0.7431 H 0 0 0 0 0 0 -2.6969 6.8447 -0.9303 H 0 0 0 0 0 0 2.5385 3.4426 0.1112 H 0 0 0 0 0 0 2.3286 2.4101 -1.2988 H 0 0 0 0 0 0 1.0919 4.3791 -1.3686 H 0 0 0 0 0 0 3.5891 0.8839 2.5328 H 0 0 0 0 0 0 2.2194 -1.6689 3.1122 H 0 0 0 0 0 0 2.3041 -2.0287 0.6600 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 33 1 0 0 0 25 34 1 0 0 0 26 35 1 0 0 0 27 36 1 0 0 0 28 37 1 0 0 0 29 38 1 0 0 0 M END > ZINC01610019 > 14_S_24_11_16_15 > 16_S_29_14_18_17 > 18_S_28_16_20_19 > 20_R_27_18_22_21 > 22_R_24_20_25_23 > 34.2835 > 0.000115171 > 1 > 14_S_24_11_16_15 > 16_S_29_14_18_17 > 18_S_28_16_20_19 > 20_R_27_18_22_21 > 22_R_24_20_25_23 > 14_S_24_11_16_15 > 16_S_29_14_18_17 > 18_S_28_16_20_19 > 20_R_27_18_22_21 > 22_R_24_20_25_23 > ZINC01610019-778 $$$$ ZINC01610019 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.9282 4.3749 -1.7250 C 0 0 0 0 0 0 -4.2862 4.5843 -0.3622 O 0 0 0 0 0 0 -3.6223 3.9059 0.5996 C 0 0 0 0 0 0 -4.0314 4.2065 1.8354 N 0 0 0 0 0 0 -3.3492 3.4355 4.8013 H 0 0 0 0 0 0 -3.4557 3.6070 2.8976 C 0 0 0 0 0 0 -3.8676 3.9039 4.1636 O 0 0 0 0 0 0 -2.4318 2.6678 2.6696 C 0 0 0 0 0 0 -2.1023 2.4506 1.3202 C 0 0 0 0 0 0 -2.6737 3.0336 0.2296 N 0 0 0 0 0 0 -1.0961 1.5080 1.4291 N 0 0 0 0 0 0 -0.8565 1.1886 2.7395 N 0 0 0 0 0 0 -1.6573 1.8758 3.4987 N 0 0 0 0 0 0 -0.3208 0.9021 0.3487 C 0 0 2 0 0 0 -0.9636 0.9554 -0.5321 H 0 0 0 0 0 0 0.0897 -0.5819 0.5892 C 0 0 2 0 0 0 -0.7392 -1.0854 1.0896 H 0 0 0 0 0 0 1.3697 -0.7072 1.4403 C 0 0 2 0 0 0 1.1451 -0.4936 2.4869 H 0 0 0 0 0 0 2.4556 0.2529 0.9500 C 0 0 1 0 0 0 2.7616 -0.0044 -0.0659 H 0 0 0 0 0 0 1.8969 1.6868 0.9747 C 0 0 2 0 0 0 1.5860 1.9517 1.9860 H 0 0 0 0 0 0 0.7975 1.7048 0.0641 O 0 0 0 0 0 0 2.9016 2.7339 0.4680 C 0 0 0 0 0 0 2.4411 4.0356 0.7895 O 0 0 0 0 0 0 3.5524 0.0666 1.8191 O 0 0 0 0 0 0 1.8706 -2.0394 1.3427 O 0 0 0 0 0 0 0.3051 -1.2865 -0.6154 O 0 0 0 0 0 0 -2.8863 4.6414 -1.9089 H 0 0 0 0 0 0 -4.0901 3.3387 -2.0254 H 0 0 0 0 0 0 -4.5485 5.0052 -2.3616 H 0 0 0 0 0 0 3.8692 2.5897 0.9509 H 0 0 0 0 0 0 3.0587 2.6358 -0.6069 H 0 0 0 0 0 0 3.0470 4.6676 0.4340 H 0 0 0 0 0 0 3.6531 -0.8760 1.8863 H 0 0 0 0 0 0 1.2946 -2.6088 1.8356 H 0 0 0 0 0 0 1.0211 -1.8857 -0.4241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 33 1 0 0 0 25 34 1 0 0 0 26 35 1 0 0 0 27 36 1 0 0 0 28 37 1 0 0 0 29 38 1 0 0 0 M END > ZINC01610019 > 14_S_24_11_16_15 > 16_S_29_14_18_17 > 18_S_28_16_20_19 > 20_R_27_18_22_21 > 22_R_24_20_25_23 > -5.50153 > 0.000134915 > 1 > 14_S_24_11_16_15 > 16_S_29_14_18_17 > 18_S_28_16_20_19 > 20_R_27_18_22_21 > 22_R_24_20_25_23 > 14_S_24_11_16_15 > 16_S_29_14_18_17 > 18_S_28_16_20_19 > 20_R_27_18_22_21 > 22_R_24_20_25_23 > ZINC01610019-779 $$$$ ZINC01610020 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.7755 -4.5636 -0.0868 C 0 0 0 0 0 0 0.9763 -4.3490 -0.0191 S 0 0 0 0 0 0 0.8396 -2.5403 0.0040 C 0 0 0 0 0 0 -0.5299 -2.1941 0.0568 N 0 0 0 0 0 0 -1.2219 -2.9232 0.0751 H 0 0 0 0 0 0 -0.9992 -0.9281 0.0853 C 0 0 0 0 0 0 -2.1996 -0.6693 0.1316 O 0 0 0 0 0 0 0.0879 0.0831 0.0545 C 0 0 0 0 0 0 1.3648 -0.3723 0.0069 C 0 0 0 0 0 0 1.8224 -1.6740 -0.0228 N 0 0 0 0 0 0 2.1210 0.7843 -0.0118 N 0 0 0 0 0 0 1.3126 1.8839 0.0142 N 0 0 0 0 0 0 0.0773 1.4721 0.0608 N 0 0 0 0 0 0 3.5709 0.9190 -0.0638 C 0 0 1 0 0 0 3.9777 -0.0325 0.2824 H 0 0 0 0 0 0 4.1120 1.2488 -1.4766 C 0 0 2 0 0 0 3.8765 0.4023 -2.1238 H 0 0 0 0 0 0 5.6405 1.4279 -1.4128 C 0 0 2 0 0 0 6.1160 0.4532 -1.2905 H 0 0 0 0 0 0 6.0762 2.3645 -0.2735 C 0 0 2 0 0 0 7.1580 2.3081 -0.1399 H 0 0 0 0 0 0 5.3780 2.0097 1.0494 C 0 0 0 0 0 0 3.9733 1.9104 0.8420 O 0 0 0 0 0 0 5.7616 3.6990 -0.6296 O 0 0 0 0 0 0 6.0867 2.0393 -2.6089 O 0 0 0 0 0 0 3.5262 2.3942 -2.0712 O 0 0 0 0 0 0 3.1820 -4.0947 -0.9833 H 0 0 0 0 0 0 3.2466 -4.1118 0.7865 H 0 0 0 0 0 0 3.0276 -5.6236 -0.1063 H 0 0 0 0 0 0 5.7578 1.0648 1.4413 H 0 0 0 0 0 0 5.5802 2.7673 1.8076 H 0 0 0 0 0 0 4.8082 3.7486 -0.6566 H 0 0 0 0 0 0 6.1899 2.9577 -2.3614 H 0 0 0 0 0 0 4.0241 2.5450 -2.8662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 24 32 1 0 0 0 25 33 1 0 0 0 26 34 1 0 0 0 M END > ZINC01610020 > 14_R_23_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_24_18_22_21 > 29.9416 > 9.43867e-05 > 1 > 14_R_23_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_24_18_22_21 > 14_R_23_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_24_18_22_21 > ZINC01610020-780 $$$$ ZINC01610020 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.9277 -4.2894 -0.0175 C 0 0 0 0 0 0 1.1158 -4.3775 0.0527 S 0 0 0 0 0 0 0.5616 -2.6382 0.0500 C 0 0 0 0 0 0 -0.6963 -2.2809 0.0915 N 0 0 0 0 0 0 2.5751 -2.0560 -0.0163 H 0 0 0 0 0 0 -1.0653 -0.9179 0.0888 C 0 0 0 0 0 0 -2.2336 -0.5357 0.1281 O 0 0 0 0 0 0 0.0540 0.0763 0.0343 C 0 0 0 0 0 0 1.3182 -0.3842 -0.0077 C 0 0 0 0 0 0 1.6244 -1.7344 -0.0011 N 0 0 0 0 0 0 2.1211 0.7371 -0.0546 N 0 0 0 0 0 0 1.3297 1.8512 -0.0386 N 0 0 0 0 0 0 0.0821 1.4668 0.0165 N 0 0 0 0 0 0 3.5738 0.8466 -0.1144 C 0 0 1 0 0 0 3.9691 -0.1251 0.1821 H 0 0 0 0 0 0 4.1125 1.2417 -1.5136 C 0 0 2 0 0 0 3.8710 0.4302 -2.2022 H 0 0 0 0 0 0 5.6424 1.4134 -1.4518 C 0 0 2 0 0 0 6.1167 0.4332 -1.3794 H 0 0 0 0 0 0 6.0904 2.2930 -0.2734 C 0 0 2 0 0 0 7.1732 2.2273 -0.1521 H 0 0 0 0 0 0 5.4031 1.8730 1.0358 C 0 0 0 0 0 0 3.9957 1.7833 0.8382 O 0 0 0 0 0 0 5.7790 3.6441 -0.5616 O 0 0 0 0 0 0 6.0807 2.0754 -2.6225 O 0 0 0 0 0 0 3.5275 2.4140 -2.0495 O 0 0 0 0 0 0 3.2574 -3.7908 -0.9291 H 0 0 0 0 0 0 3.3255 -3.7689 0.8537 H 0 0 0 0 0 0 3.3379 -5.2995 -0.0207 H 0 0 0 0 0 0 5.7860 0.9098 1.3763 H 0 0 0 0 0 0 5.6130 2.5917 1.8291 H 0 0 0 0 0 0 4.8264 3.7049 -0.5787 H 0 0 0 0 0 0 6.2000 2.9809 -2.3369 H 0 0 0 0 0 0 4.0246 2.6084 -2.8364 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 24 32 1 0 0 0 25 33 1 0 0 0 26 34 1 0 0 0 M END > ZINC01610020 > 14_R_23_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_24_18_22_21 > 42.9519 > 7.2861e-05 > 1 > 14_R_23_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_24_18_22_21 > 14_R_23_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_24_18_22_21 > ZINC01610020-781 $$$$ ZINC01610020 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.8551 -3.9068 -1.3253 C 0 0 0 0 0 0 1.2206 -4.0615 -0.5502 S 0 0 0 0 0 0 0.8224 -2.3669 -0.1871 C 0 0 0 0 0 0 -0.4843 -2.1086 -0.1077 N 0 0 0 0 0 0 -2.3495 0.3554 0.4511 H 0 0 0 0 0 0 -0.8914 -0.8529 0.1715 C 0 0 0 0 0 0 -2.2209 -0.5641 0.2666 O 0 0 0 0 0 0 0.0833 0.1439 0.3711 C 0 0 0 0 0 0 1.4185 -0.2819 0.2481 C 0 0 0 0 0 0 1.8614 -1.5453 -0.0148 N 0 0 0 0 0 0 2.1086 0.8922 0.4838 N 0 0 0 0 0 0 1.2487 1.9224 0.7654 N 0 0 0 0 0 0 0.0237 1.4880 0.6881 N 0 0 0 0 0 0 3.5561 1.0931 0.5074 C 0 0 1 0 0 0 3.9304 0.5656 1.3863 H 0 0 0 0 0 0 4.2354 0.5676 -0.7852 C 0 0 2 0 0 0 4.1763 -0.5215 -0.7825 H 0 0 0 0 0 0 5.7266 0.9565 -0.8207 C 0 0 2 0 0 0 6.2872 0.3022 -0.1506 H 0 0 0 0 0 0 5.9777 2.4220 -0.4365 C 0 0 2 0 0 0 7.0444 2.5851 -0.2720 H 0 0 0 0 0 0 5.1973 2.8087 0.8261 C 0 0 0 0 0 0 3.8300 2.4642 0.6455 O 0 0 0 0 0 0 5.5774 3.2570 -1.5087 O 0 0 0 0 0 0 6.2034 0.8204 -2.1472 O 0 0 0 0 0 0 3.5932 1.0014 -1.9705 O 0 0 0 0 0 0 2.8134 -3.2085 -2.1614 H 0 0 0 0 0 0 3.5896 -3.5466 -0.6052 H 0 0 0 0 0 0 3.1856 -4.8756 -1.6984 H 0 0 0 0 0 0 5.5975 2.2972 1.7029 H 0 0 0 0 0 0 5.2803 3.8792 1.0185 H 0 0 0 0 0 0 4.6250 3.2123 -1.5408 H 0 0 0 0 0 0 6.2248 1.7225 -2.4668 H 0 0 0 0 0 0 4.2070 0.7882 -2.6660 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 24 32 1 0 0 0 25 33 1 0 0 0 26 34 1 0 0 0 M END > ZINC01610020 > 14_R_23_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_24_18_22_21 > -19.5919 > 9.69767e-05 > 1 > 14_R_23_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_24_18_22_21 > 14_R_23_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_24_18_22_21 > ZINC01610020-782 $$$$ ZINC01610027 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -6.4594 6.6245 0.1750 C 0 0 0 0 0 0 -5.5105 5.7776 -0.5130 N 0 0 0 0 0 0 -6.0289 4.8677 -1.4606 C 0 0 0 0 0 0 -7.2357 4.8022 -1.7048 O 0 0 0 0 0 0 -5.0287 4.0234 -2.1115 C 0 0 0 0 0 0 -3.7114 4.1318 -1.8135 C 0 0 0 0 0 0 -3.2781 5.0279 -0.8625 N 0 0 0 0 0 0 -2.3186 5.0441 -0.5466 H 0 0 0 0 0 0 -4.1466 5.8703 -0.1785 C 0 0 0 0 0 0 -3.6956 6.6334 0.6721 O 0 0 0 0 0 0 -2.7626 3.3380 -2.4343 N 0 0 0 0 0 0 -1.3449 3.6032 -2.5706 C 0 0 2 0 0 0 -1.2269 4.6880 -2.5281 H 0 0 0 0 0 0 -0.8155 3.0833 -3.9243 C 0 0 2 0 0 0 -1.4687 3.4473 -4.7193 H 0 0 0 0 0 0 -0.7547 1.5365 -3.9447 C 0 0 1 0 0 0 -0.1765 1.2171 -4.8142 H 0 0 0 0 0 0 -0.0873 0.9709 -2.6768 C 0 0 1 0 0 0 0.9907 1.1324 -2.7247 H 0 0 0 0 0 0 -0.6506 1.6290 -1.3959 C 0 0 2 0 0 0 -1.6848 1.3133 -1.2464 H 0 0 0 0 0 0 -0.5776 3.0502 -1.5439 O 0 0 0 0 0 0 0.1644 1.2650 -0.1428 C 0 0 0 0 0 0 -0.5550 1.6180 1.0258 O 0 0 0 0 0 0 -0.3629 -0.4137 -2.6953 O 0 0 0 0 0 0 -2.0550 0.9673 -4.1004 O 0 0 0 0 0 0 0.4543 3.6312 -4.1750 O 0 0 0 0 0 0 -7.1177 7.0666 -0.5749 H 0 0 0 0 0 0 -7.0131 5.9840 0.8628 H 0 0 0 0 0 0 -5.9450 7.4212 0.7128 H 0 0 0 0 0 0 -5.3656 3.3112 -2.8496 H 0 0 0 0 0 0 -3.0633 2.4777 -2.8858 H 0 0 0 0 0 0 0.3435 0.1889 -0.1159 H 0 0 0 0 0 0 1.1389 1.7543 -0.1538 H 0 0 0 0 0 0 -0.0420 1.3846 1.7845 H 0 0 0 0 0 0 -1.2505 -0.4639 -3.0395 H 0 0 0 0 0 0 -2.2799 1.0173 -5.0206 H 0 0 0 0 0 0 0.9121 3.6608 -3.3451 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 M END > ZINC01610027 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_R_26_14_18_17 > 18_R_25_16_20_19 > 20_R_22_18_23_21 > 13.9728 > 0.000112917 > 1 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_R_26_14_18_17 > 18_R_25_16_20_19 > 20_R_22_18_23_21 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_R_26_14_18_17 > 18_R_25_16_20_19 > 20_R_22_18_23_21 > ZINC01610027-783 $$$$ ZINC01611117 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 5.1439 -2.6683 -1.4478 C 0 0 0 0 0 0 5.5788 -3.3318 -0.2648 O 0 0 0 0 0 0 4.9288 -3.0080 0.8952 C 0 0 0 0 0 0 5.4080 -3.7162 1.9899 N 0 0 0 0 0 0 6.1495 -4.3840 1.8612 H 0 0 0 0 0 0 4.9312 -3.5541 3.2406 C 0 0 0 0 0 0 5.4081 -4.2025 4.1701 O 0 0 0 0 0 0 3.8436 -2.5712 3.3672 C 0 0 0 0 0 0 3.4034 -1.9205 2.2593 C 0 0 0 0 0 0 3.9755 -2.1331 0.9990 N 0 0 0 0 0 0 2.3925 -0.9688 2.2682 N 0 0 0 0 0 0 1.6767 -0.3927 1.1461 C 0 0 2 0 0 0 1.7782 -1.0682 0.2930 H 0 0 0 0 0 0 2.2597 1.0011 0.8431 C 0 0 2 0 0 0 2.1929 1.6084 1.7478 H 0 0 0 0 0 0 1.4720 1.6652 -0.3037 C 0 0 2 0 0 0 1.7594 2.7154 -0.3695 H 0 0 0 0 0 0 -0.0540 1.5484 -0.1211 C 0 0 1 0 0 0 -0.5430 1.7751 -1.0699 H 0 0 0 0 0 0 -0.4723 0.1235 0.3232 C 0 0 1 0 0 0 -0.2885 -0.5547 -0.5131 H 0 0 0 0 0 0 0.3252 -0.2800 1.4376 O 0 0 0 0 0 0 -1.9550 0.0157 0.7213 C 0 0 0 0 0 0 -2.4071 -1.3217 0.5955 O 0 0 0 0 0 0 -0.5083 2.5237 0.8036 O 0 0 0 0 0 0 1.9042 1.0685 -1.5067 O 0 0 0 0 0 0 3.6090 0.8728 0.4235 O 0 0 0 0 0 0 3.1431 -2.2602 4.9177 Cl 0 0 0 0 0 0 4.0954 -2.8797 -1.6662 H 0 0 0 0 0 0 5.2781 -1.5873 -1.3763 H 0 0 0 0 0 0 5.7333 -3.0177 -2.2953 H 0 0 0 0 0 0 2.1022 -0.6136 3.1703 H 0 0 0 0 0 0 -2.1034 0.3796 1.7390 H 0 0 0 0 0 0 -2.5667 0.6383 0.0674 H 0 0 0 0 0 0 -3.2259 -1.4076 1.0591 H 0 0 0 0 0 0 -0.3388 3.3800 0.4400 H 0 0 0 0 0 0 2.8331 0.9211 -1.3434 H 0 0 0 0 0 0 3.9223 0.0778 0.8473 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 M END > ZINC01611117 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > 15.0398 > 8.79771e-05 > 1 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > ZINC01611117-784 $$$$ ZINC01611117 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.6290 -4.0938 -0.9444 C 0 0 0 0 0 0 3.7943 -4.4129 -0.1882 O 0 0 0 0 0 0 4.1310 -3.6312 0.8902 C 0 0 0 0 0 0 5.0414 -4.0538 1.7097 N 0 0 0 0 0 0 2.6678 -2.1738 0.4232 H 0 0 0 0 0 0 5.3753 -3.2634 2.8196 C 0 0 0 0 0 0 6.2259 -3.6344 3.6276 O 0 0 0 0 0 0 4.6735 -1.9738 2.9833 C 0 0 0 0 0 0 3.7518 -1.5830 2.0693 C 0 0 0 0 0 0 3.4605 -2.4193 1.0047 N 0 0 0 0 0 0 3.0975 -0.3722 2.2192 N 0 0 0 0 0 0 2.3561 0.2926 1.1715 C 0 0 2 0 0 0 2.9796 0.2850 0.2731 H 0 0 0 0 0 0 2.0256 1.7330 1.6094 C 0 0 2 0 0 0 1.4638 1.6912 2.5448 H 0 0 0 0 0 0 1.1790 2.4259 0.5186 C 0 0 2 0 0 0 0.7848 3.3634 0.9134 H 0 0 0 0 0 0 0.0227 1.5426 0.0041 C 0 0 1 0 0 0 -0.3505 1.9540 -0.9354 H 0 0 0 0 0 0 0.4911 0.0861 -0.2405 C 0 0 1 0 0 0 1.1799 0.0913 -1.0884 H 0 0 0 0 0 0 1.1726 -0.3819 0.9202 O 0 0 0 0 0 0 -0.6421 -0.9040 -0.5491 C 0 0 0 0 0 0 -0.1033 -2.0839 -1.1259 O 0 0 0 0 0 0 -1.0632 1.5776 0.9145 O 0 0 0 0 0 0 2.0564 2.7786 -0.5282 O 0 0 0 0 0 0 3.2166 2.4898 1.7725 O 0 0 0 0 0 0 5.0555 -0.9693 4.3425 Cl 0 0 0 0 0 0 1.7357 -4.0758 -0.3177 H 0 0 0 0 0 0 2.7272 -3.1376 -1.4609 H 0 0 0 0 0 0 2.4776 -4.8594 -1.7050 H 0 0 0 0 0 0 2.9498 -0.0376 3.1633 H 0 0 0 0 0 0 -1.2052 -1.1402 0.3552 H 0 0 0 0 0 0 -1.3424 -0.4616 -1.2587 H 0 0 0 0 0 0 -0.8123 -2.6970 -1.2564 H 0 0 0 0 0 0 -1.4001 2.4610 0.9449 H 0 0 0 0 0 0 2.8464 3.0536 -0.0685 H 0 0 0 0 0 0 3.8507 1.9371 2.2098 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 28 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 M END > ZINC01611117 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > 37.1574 > 0.000114513 > 1 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > ZINC01611117-785 $$$$ ZINC01611117 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 4.2016 -3.4247 -1.5126 C 0 0 0 0 0 0 4.5668 -4.0847 -0.3051 O 0 0 0 0 0 0 4.3655 -3.4398 0.8649 C 0 0 0 0 0 0 4.6852 -4.1448 1.9410 N 0 0 0 0 0 0 4.6228 -3.7316 5.0200 H 0 0 0 0 0 0 4.5010 -3.5577 3.1293 C 0 0 0 0 0 0 4.8212 -4.2518 4.2567 O 0 0 0 0 0 0 3.9963 -2.2536 3.2451 C 0 0 0 0 0 0 3.6868 -1.6072 2.0367 C 0 0 0 0 0 0 3.8937 -2.1931 0.8484 N 0 0 0 0 0 0 3.2093 -0.3480 2.0555 N 0 0 0 0 0 0 2.3070 0.1610 1.0385 C 0 0 2 0 0 0 2.6485 -0.1972 0.0629 H 0 0 0 0 0 0 2.3200 1.6964 1.1000 C 0 0 2 0 0 0 1.9961 2.0079 2.0953 H 0 0 0 0 0 0 1.3664 2.2707 0.0343 C 0 0 2 0 0 0 1.2451 3.3413 0.2044 H 0 0 0 0 0 0 -0.0106 1.5752 0.0476 C 0 0 1 0 0 0 -0.5324 1.8016 -0.8838 H 0 0 0 0 0 0 0.1195 0.0345 0.1807 C 0 0 1 0 0 0 0.5394 -0.3467 -0.7529 H 0 0 0 0 0 0 1.0088 -0.2788 1.2551 O 0 0 0 0 0 0 -1.2209 -0.6770 0.4360 C 0 0 0 0 0 0 -1.1447 -2.0364 0.0412 O 0 0 0 0 0 0 -0.8099 2.1096 1.0908 O 0 0 0 0 0 0 2.0088 2.1452 -1.2150 O 0 0 0 0 0 0 3.6282 2.1694 0.8352 O 0 0 0 0 0 0 3.7700 -1.5001 4.7878 Cl 0 0 0 0 0 0 3.1379 -3.1814 -1.5268 H 0 0 0 0 0 0 4.7777 -2.5095 -1.6562 H 0 0 0 0 0 0 4.4034 -4.0807 -2.3588 H 0 0 0 0 0 0 3.0506 0.0094 2.9865 H 0 0 0 0 0 0 -1.5020 -0.5955 1.4869 H 0 0 0 0 0 0 -2.0135 -0.2036 -0.1446 H 0 0 0 0 0 0 -1.9039 -2.4900 0.3737 H 0 0 0 0 0 0 -0.9708 3.0225 0.9032 H 0 0 0 0 0 0 2.9248 2.3112 -1.0061 H 0 0 0 0 0 0 4.2116 1.5367 1.2355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 28 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 M END > ZINC01611117 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > -83.4643 > 8.11414e-05 > 1 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > 12_S_22_11_14_13 > 14_S_27_12_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > ZINC01611117-786 $$$$ ZINC01611210 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 6.5477 1.7499 3.0142 C 0 0 0 0 0 0 7.0202 0.0015 3.1005 S 0 0 0 0 0 0 5.4678 -0.7868 2.5974 C 0 0 0 0 0 0 5.6004 -2.1674 2.5902 N 0 0 0 0 0 0 6.4824 -2.5784 2.8480 H 0 0 0 0 0 0 4.6145 -3.0227 2.2572 C 0 0 0 0 0 0 4.8576 -4.2275 2.2866 O 0 0 0 0 0 0 3.3279 -2.3956 1.8868 C 0 0 0 0 0 0 3.2487 -1.0284 1.9082 C 0 0 0 0 0 0 4.3456 -0.2348 2.2694 N 0 0 0 0 0 0 2.1239 -0.2632 1.5904 N 0 0 0 0 0 0 1.9632 1.1730 1.5056 C 0 0 1 0 0 0 2.9281 1.6580 1.6652 H 0 0 0 0 0 0 1.4312 1.4966 0.0903 C 0 0 2 0 0 0 2.2295 1.2676 -0.6186 H 0 0 0 0 0 0 1.0667 2.9934 -0.0314 C 0 0 1 0 0 0 0.4864 3.1617 -0.9396 H 0 0 0 0 0 0 0.2740 3.5065 1.1813 C 0 0 1 0 0 0 -0.7440 3.1149 1.1336 H 0 0 0 0 0 0 0.9243 3.0444 2.4964 C 0 0 0 0 0 0 1.0675 1.6333 2.4735 O 0 0 0 0 0 0 0.2449 4.9278 1.1215 O 0 0 0 0 0 0 2.2151 3.8056 -0.1383 O 0 0 0 0 0 0 0.3366 0.6555 -0.2460 O 0 0 0 0 0 0 2.1285 -3.1859 1.4982 C 0 0 0 0 0 0 2.0590 -4.4119 1.4163 O 0 0 0 0 0 0 7.3881 2.3838 3.2953 H 0 0 0 0 0 0 6.2385 2.0109 2.0017 H 0 0 0 0 0 0 5.7172 1.9528 3.6910 H 0 0 0 0 0 0 1.3274 -0.7162 1.1559 H 0 0 0 0 0 0 1.8968 3.5157 2.6509 H 0 0 0 0 0 0 0.2989 3.3195 3.3459 H 0 0 0 0 0 0 -0.3139 5.2409 1.8191 H 0 0 0 0 0 0 1.8981 4.6599 0.1474 H 0 0 0 0 0 0 0.1297 0.7960 -1.1582 H 0 0 0 0 0 0 1.2452 -2.5915 1.2659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 26 2 0 0 0 25 36 1 0 0 0 M END > ZINC01611210 > 12_R_21_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_22_16_20_19 > 20.7108 > 4.81474e-05 > 1 > 12_R_21_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_22_16_20_19 > 12_R_21_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_22_16_20_19 > ZINC01611210-787 $$$$ ZINC01611210 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 6.0513 1.7556 3.6159 C 0 0 0 0 0 0 6.8620 0.1332 3.5082 S 0 0 0 0 0 0 5.6101 -0.9563 2.7469 C 0 0 0 0 0 0 5.7980 -2.2087 2.4842 N 0 0 0 0 0 0 4.2559 0.6414 2.7953 H 0 0 0 0 0 0 4.7711 -2.9724 1.9128 C 0 0 0 0 0 0 4.9686 -4.1645 1.6794 O 0 0 0 0 0 0 3.4817 -2.2993 1.6108 C 0 0 0 0 0 0 3.3571 -0.9661 1.8976 C 0 0 0 0 0 0 4.4238 -0.2992 2.4762 N 0 0 0 0 0 0 2.1953 -0.2416 1.6513 N 0 0 0 0 0 0 2.0911 1.1633 1.3396 C 0 0 1 0 0 0 3.0653 1.5138 0.9896 H 0 0 0 0 0 0 1.0398 1.3082 0.2122 C 0 0 2 0 0 0 1.4697 0.8750 -0.6934 H 0 0 0 0 0 0 0.7160 2.7946 -0.0537 C 0 0 1 0 0 0 -0.1720 2.8771 -0.6820 H 0 0 0 0 0 0 0.5023 3.5897 1.2430 C 0 0 1 0 0 0 -0.4557 3.3067 1.6835 H 0 0 0 0 0 0 1.6269 3.2963 2.2505 C 0 0 0 0 0 0 1.7140 1.8960 2.4666 O 0 0 0 0 0 0 0.4901 4.9727 0.9125 O 0 0 0 0 0 0 1.7630 3.4310 -0.7520 O 0 0 0 0 0 0 -0.1233 0.5483 0.5034 O 0 0 0 0 0 0 2.3368 -3.0332 0.9943 C 0 0 0 0 0 0 2.3185 -4.2222 0.6765 O 0 0 0 0 0 0 6.7407 2.4768 4.0547 H 0 0 0 0 0 0 5.7718 2.1173 2.6260 H 0 0 0 0 0 0 5.1663 1.7079 4.2510 H 0 0 0 0 0 0 1.3051 -0.7094 1.5008 H 0 0 0 0 0 0 2.5877 3.6777 1.8996 H 0 0 0 0 0 0 1.4192 3.7856 3.2024 H 0 0 0 0 0 0 0.2371 5.4616 1.6833 H 0 0 0 0 0 0 1.6094 4.3571 -0.5774 H 0 0 0 0 0 0 -0.6948 0.5816 -0.2505 H 0 0 0 0 0 0 1.4446 -2.4334 0.8180 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 25 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 26 2 0 0 0 25 36 1 0 0 0 M END > ZINC01611210 > 12_R_21_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_22_16_20_19 > 46.5932 > 0.000109813 > 1 > 12_R_21_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_22_16_20_19 > 12_R_21_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_22_16_20_19 > ZINC01611210-788 $$$$ ZINC01611210 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 6.2757 1.7882 2.9278 C 0 0 0 0 0 0 6.7782 0.0953 3.3507 S 0 0 0 0 0 0 5.3987 -0.8640 2.7544 C 0 0 0 0 0 0 5.4554 -2.1590 3.0001 N 0 0 0 0 0 0 3.7537 -4.7051 2.4900 H 0 0 0 0 0 0 4.4335 -2.9059 2.5651 C 0 0 0 0 0 0 4.5118 -4.2433 2.8291 O 0 0 0 0 0 0 3.3387 -2.3403 1.8724 C 0 0 0 0 0 0 3.3968 -0.9396 1.6760 C 0 0 0 0 0 0 4.4388 -0.2159 2.1141 N 0 0 0 0 0 0 2.4361 -0.2536 1.0191 N 0 0 0 0 0 0 2.2135 1.1718 1.1230 C 0 0 1 0 0 0 3.1791 1.6846 1.1395 H 0 0 0 0 0 0 1.3964 1.5899 -0.1221 C 0 0 2 0 0 0 2.0525 1.4972 -0.9902 H 0 0 0 0 0 0 0.9254 3.0592 -0.0138 C 0 0 1 0 0 0 0.1605 3.2610 -0.7647 H 0 0 0 0 0 0 0.3746 3.4047 1.3789 C 0 0 1 0 0 0 -0.6100 2.9480 1.4964 H 0 0 0 0 0 0 1.3042 2.8721 2.4814 C 0 0 0 0 0 0 1.4974 1.4812 2.2825 O 0 0 0 0 0 0 0.2604 4.8198 1.4725 O 0 0 0 0 0 0 1.9775 3.9630 -0.2688 O 0 0 0 0 0 0 0.3154 0.6924 -0.3403 O 0 0 0 0 0 0 2.1939 -3.1629 1.3944 C 0 0 0 0 0 0 2.1199 -4.3848 1.5341 O 0 0 0 0 0 0 7.0317 2.4986 3.2594 H 0 0 0 0 0 0 6.1527 1.8907 1.8494 H 0 0 0 0 0 0 5.3301 2.0357 3.4107 H 0 0 0 0 0 0 1.6309 -0.7178 0.6212 H 0 0 0 0 0 0 2.2662 3.3883 2.4830 H 0 0 0 0 0 0 0.8567 3.0276 3.4632 H 0 0 0 0 0 0 -0.1430 5.0298 2.3032 H 0 0 0 0 0 0 1.6834 4.7613 0.1651 H 0 0 0 0 0 0 -0.0953 0.9297 -1.1587 H 0 0 0 0 0 0 1.3999 -2.6059 0.8974 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 25 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 26 2 0 0 0 25 36 1 0 0 0 M END > ZINC01611210 > 12_R_21_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_22_16_20_19 > -100.631 > 0.000104542 > 1 > 12_R_21_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_22_16_20_19 > 12_R_21_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_22_16_20_19 > ZINC01611210-789 $$$$ ZINC01611211 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.2926 6.0962 -1.1751 C 0 0 0 0 0 0 3.5000 5.7919 -2.4944 S 0 0 0 0 0 0 3.5836 3.9824 -2.4619 C 0 0 0 0 0 0 4.4745 3.5136 -3.4164 N 0 0 0 0 0 0 4.9653 4.1730 -3.9981 H 0 0 0 0 0 0 4.7407 2.2104 -3.6328 C 0 0 0 0 0 0 5.5447 1.9210 -4.5160 O 0 0 0 0 0 0 4.0156 1.2614 -2.7610 C 0 0 0 0 0 0 3.1561 1.7762 -1.8280 C 0 0 0 0 0 0 2.9406 3.1544 -1.7035 N 0 0 0 0 0 0 2.3664 1.0546 -0.9316 N 0 0 0 0 0 0 1.8091 1.5000 0.3325 C 0 0 1 0 0 0 2.3535 2.3928 0.6510 H 0 0 0 0 0 0 0.3046 1.7826 0.1494 C 0 0 1 0 0 0 -0.1745 0.8783 -0.2306 H 0 0 0 0 0 0 -0.3225 2.1904 1.4974 C 0 0 1 0 0 0 -1.4089 2.1895 1.3980 H 0 0 0 0 0 0 0.0995 1.2617 2.6530 C 0 0 2 0 0 0 -0.1368 1.7456 3.6022 H 0 0 0 0 0 0 1.6185 0.9544 2.6178 C 0 0 2 0 0 0 2.1518 1.8772 2.8571 H 0 0 0 0 0 0 1.9855 0.5274 1.3049 O 0 0 0 0 0 0 2.0490 -0.1303 3.6209 C 0 0 0 0 0 0 3.4285 -0.0063 3.9212 O 0 0 0 0 0 0 -0.6610 0.0649 2.6146 O 0 0 0 0 0 0 0.0443 3.5312 1.7379 O 0 0 0 0 0 0 0.1270 2.8616 -0.7546 O 0 0 0 0 0 0 4.1922 -0.2133 -2.8483 C 0 0 0 0 0 0 4.8988 -0.8149 -3.6558 O 0 0 0 0 0 0 1.3385 5.6259 -1.4147 H 0 0 0 0 0 0 2.6502 5.6890 -0.2288 H 0 0 0 0 0 0 2.1295 7.1664 -1.0517 H 0 0 0 0 0 0 2.1042 0.1069 -1.1667 H 0 0 0 0 0 0 1.4924 -0.0232 4.5527 H 0 0 0 0 0 0 1.8268 -1.1236 3.2282 H 0 0 0 0 0 0 3.7108 -0.7871 4.3725 H 0 0 0 0 0 0 -1.5678 0.2830 2.7719 H 0 0 0 0 0 0 0.0178 3.9129 0.8639 H 0 0 0 0 0 0 0.9054 2.8482 -1.3086 H 0 0 0 0 0 0 3.6205 -0.7851 -2.1178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 27 39 1 0 0 0 28 29 2 0 0 0 28 40 1 0 0 0 M END > ZINC01611211 > 12_R_22_11_14_13 > 14_R_27_12_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_R_22_18_23_21 > 31.0383 > 8.92737e-05 > 1 > 12_R_22_11_14_13 > 14_R_27_12_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_R_22_18_23_21 > 12_R_22_11_14_13 > 14_R_27_12_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_R_22_18_23_21 > ZINC01611211-790 $$$$ ZINC01611211 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.2289 4.8751 0.8263 C 0 0 0 0 0 0 4.9808 5.2348 -0.7875 S 0 0 0 0 0 0 4.4657 3.8420 -1.8484 C 0 0 0 0 0 0 4.8694 3.6664 -3.0648 N 0 0 0 0 0 0 3.3785 3.0731 -0.2286 H 0 0 0 0 0 0 4.4349 2.5564 -3.8004 C 0 0 0 0 0 0 4.8485 2.3970 -4.9484 O 0 0 0 0 0 0 3.4808 1.6181 -3.1553 C 0 0 0 0 0 0 3.0732 1.8770 -1.8736 C 0 0 0 0 0 0 3.5850 2.9836 -1.2152 N 0 0 0 0 0 0 2.1718 1.0708 -1.1829 N 0 0 0 0 0 0 1.3275 1.5118 -0.0908 C 0 0 1 0 0 0 1.0644 2.5578 -0.2714 H 0 0 0 0 0 0 0.0637 0.6286 -0.0407 C 0 0 1 0 0 0 0.3708 -0.4136 0.0688 H 0 0 0 0 0 0 -0.8163 1.0437 1.1564 C 0 0 1 0 0 0 -1.6074 0.3049 1.2934 H 0 0 0 0 0 0 -0.0065 1.1947 2.4583 C 0 0 2 0 0 0 -0.6092 1.7309 3.1934 H 0 0 0 0 0 0 1.3064 1.9824 2.2201 C 0 0 2 0 0 0 1.0397 3.0146 1.9823 H 0 0 0 0 0 0 2.0072 1.4136 1.1135 O 0 0 0 0 0 0 2.2495 1.9928 3.4345 C 0 0 0 0 0 0 3.1694 3.0668 3.3300 O 0 0 0 0 0 0 0.2639 -0.0810 3.0146 O 0 0 0 0 0 0 -1.4591 2.2506 0.8094 O 0 0 0 0 0 0 -0.7127 0.8015 -1.2169 O 0 0 0 0 0 0 2.9488 0.4230 -3.8739 C 0 0 0 0 0 0 3.2190 0.0798 -5.0238 O 0 0 0 0 0 0 3.1411 4.8460 0.7611 H 0 0 0 0 0 0 4.5934 3.9234 1.2133 H 0 0 0 0 0 0 4.5004 5.6522 1.5404 H 0 0 0 0 0 0 2.1748 0.0716 -1.3450 H 0 0 0 0 0 0 1.6753 2.1269 4.3522 H 0 0 0 0 0 0 2.7756 1.0409 3.5221 H 0 0 0 0 0 0 3.7751 3.0078 4.0548 H 0 0 0 0 0 0 -0.5556 -0.4721 3.2803 H 0 0 0 0 0 0 -1.6920 2.1238 -0.1070 H 0 0 0 0 0 0 -0.1176 0.8494 -1.9522 H 0 0 0 0 0 0 2.2530 -0.1876 -3.2996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 28 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 27 39 1 0 0 0 28 29 2 0 0 0 28 40 1 0 0 0 M END > ZINC01611211 > 12_R_22_11_14_13 > 14_R_27_12_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_R_22_18_23_21 > 56.8134 > 7.52839e-05 > 1 > 12_R_22_11_14_13 > 14_R_27_12_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_R_22_18_23_21 > 12_R_22_11_14_13 > 14_R_27_12_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_R_22_18_23_21 > ZINC01611211-791 $$$$ ZINC01611211 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.2984 5.8262 -0.8300 C 0 0 0 0 0 0 2.9059 5.6920 -2.5361 S 0 0 0 0 0 0 3.2984 3.9599 -2.6583 C 0 0 0 0 0 0 4.0701 3.6155 -3.6693 N 0 0 0 0 0 0 5.3690 1.0572 -4.8630 H 0 0 0 0 0 0 4.3829 2.3197 -3.7890 C 0 0 0 0 0 0 5.1875 1.9899 -4.8412 O 0 0 0 0 0 0 3.9055 1.3540 -2.8729 C 0 0 0 0 0 0 3.0816 1.8489 -1.8357 C 0 0 0 0 0 0 2.7715 3.1532 -1.7451 N 0 0 0 0 0 0 2.5388 1.0521 -0.8852 N 0 0 0 0 0 0 1.8706 1.5186 0.3193 C 0 0 1 0 0 0 2.3330 2.4608 0.6274 H 0 0 0 0 0 0 0.3570 1.6805 0.0509 C 0 0 1 0 0 0 -0.0389 0.7276 -0.3055 H 0 0 0 0 0 0 -0.3656 2.0973 1.3489 C 0 0 1 0 0 0 -1.4426 2.0129 1.1966 H 0 0 0 0 0 0 0.0577 1.2483 2.5633 C 0 0 2 0 0 0 -0.2615 1.7518 3.4774 H 0 0 0 0 0 0 1.5936 1.0512 2.6165 C 0 0 2 0 0 0 2.0484 2.0187 2.8405 H 0 0 0 0 0 0 2.0551 0.5991 1.3422 O 0 0 0 0 0 0 2.0461 0.0416 3.6862 C 0 0 0 0 0 0 3.4006 0.2663 4.0383 O 0 0 0 0 0 0 -0.6143 -0.0009 2.5408 O 0 0 0 0 0 0 -0.1110 3.4700 1.5560 O 0 0 0 0 0 0 0.1307 2.7022 -0.9045 O 0 0 0 0 0 0 4.2733 -0.0853 -2.9807 C 0 0 0 0 0 0 4.9568 -0.5526 -3.8924 O 0 0 0 0 0 0 1.3726 5.2653 -0.7067 H 0 0 0 0 0 0 3.0384 5.4379 -0.1300 H 0 0 0 0 0 0 2.1026 6.8691 -0.5834 H 0 0 0 0 0 0 2.3724 0.0825 -1.1014 H 0 0 0 0 0 0 1.4423 0.1549 4.5874 H 0 0 0 0 0 0 1.9035 -0.9804 3.3323 H 0 0 0 0 0 0 3.6952 -0.4510 4.5783 H 0 0 0 0 0 0 -1.5420 0.1590 2.6328 H 0 0 0 0 0 0 -0.1741 3.8330 0.6768 H 0 0 0 0 0 0 0.9933 2.9109 -1.2697 H 0 0 0 0 0 0 3.8891 -0.7215 -2.1837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 28 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 27 39 1 0 0 0 28 29 2 0 0 0 28 40 1 0 0 0 M END > ZINC01611211 > 12_R_22_11_14_13 > 14_R_27_12_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_R_22_18_23_21 > -90.902 > 0.000116529 > 1 > 12_R_22_11_14_13 > 14_R_27_12_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_R_22_18_23_21 > 12_R_22_11_14_13 > 14_R_27_12_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_R_22_18_23_21 > ZINC01611211-792 $$$$ ZINC01611405 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -8.1305 -1.5224 -6.3832 C 0 0 0 0 0 0 -6.4844 -1.8706 -5.7002 S 0 0 0 0 0 0 -6.0227 -0.3055 -4.9816 C 0 0 0 0 0 0 -6.9244 0.6743 -5.0437 N 0 0 0 0 0 0 -6.6191 1.8624 -4.5129 C 0 0 0 0 0 0 -5.3677 2.0491 -3.9093 C 0 0 0 0 0 0 -4.6172 3.0694 -3.2415 C 0 0 0 0 0 0 -3.4315 2.6374 -2.8781 N 0 0 0 0 0 0 -3.3673 1.3332 -3.2835 N 0 0 0 0 0 0 -4.5217 0.9186 -3.9212 C 0 0 0 0 0 0 -4.8087 -0.2954 -4.4509 N 0 0 0 0 0 0 -2.1423 0.5015 -3.0336 C 0 0 1 0 0 0 -2.4013 -0.4960 -3.3940 H 0 0 0 0 0 0 -0.9200 1.1241 -3.7345 C 0 0 1 0 0 0 -1.2053 2.0284 -4.2748 H 0 0 0 0 0 0 0.0328 1.4288 -2.5741 C 0 0 1 0 0 0 0.5348 2.3866 -2.7204 H 0 0 0 0 0 0 -0.8971 1.4753 -1.3496 C 0 0 1 0 0 0 -1.3617 2.4612 -1.3044 H 0 0 0 0 0 0 -1.8775 0.4937 -1.6579 O 0 0 0 0 0 0 -0.2584 1.1449 0.0068 C 0 0 0 0 0 0 -1.1781 1.4672 1.0271 O 0 0 0 0 0 0 1.0313 0.4057 -2.4727 O 0 0 0 0 0 0 -0.2581 0.2248 -4.5957 O 0 0 0 0 0 0 -7.5550 2.8104 -4.6001 N 0 0 0 0 0 0 -8.8168 -1.2245 -5.5904 H 0 0 0 0 0 0 -8.0754 -0.7190 -7.1179 H 0 0 0 0 0 0 -8.5296 -2.4109 -6.8707 H 0 0 0 0 0 0 -4.9070 4.0873 -3.0237 H 0 0 0 0 0 0 0.0156 0.0905 0.0671 H 0 0 0 0 0 0 0.6463 1.7336 0.1608 H 0 0 0 0 0 0 -1.9925 1.0296 0.8158 H 0 0 0 0 0 0 1.6534 0.6490 -1.8024 H 0 0 0 0 0 0 0.4227 -0.1334 -4.0236 H 0 0 0 0 0 0 -7.4395 3.7294 -4.2048 H 0 0 0 0 0 0 -8.4419 2.5961 -5.0303 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 25 36 1 0 0 0 M END > ZINC01611405 > 12_R_20_9_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > -76.8022 > 0.000130848 > 1 > 12_R_20_9_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 12_R_20_9_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > ZINC01611405-793 $$$$ ZINC01611706 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.3095 1.4961 1.5585 C 0 0 0 0 0 0 -0.1896 1.4925 0.5261 C 0 0 0 0 0 0 0.0864 0.4730 -0.3375 C 0 0 0 0 0 0 1.1978 0.5944 -1.3079 C 0 0 0 0 0 0 1.5666 -0.3850 -2.1561 C 0 0 0 0 0 0 1.9290 1.7860 -1.3914 N 0 0 0 0 0 0 2.1533 2.7407 -0.0044 S 0 0 0 0 0 0 2.4820 4.1140 -0.4045 O 0 0 0 0 0 0 2.9749 1.9769 0.9428 O 0 0 0 0 0 0 0.5441 2.6873 0.5375 N 0 0 0 0 0 0 -0.7917 -0.7887 -0.3152 C 0 0 0 0 0 0 -1.4341 -1.1994 -1.6528 C 0 0 0 0 0 0 -2.0244 -0.2888 -2.4809 C 0 0 0 0 0 0 -2.5162 -0.6506 -3.7440 N 0 0 0 0 0 0 -1.6805 -1.8313 -4.6397 S 0 0 0 0 0 0 -0.3335 -1.3135 -4.9118 O 0 0 0 0 0 0 -2.5553 -2.3545 -5.6955 O 0 0 0 0 0 0 -1.5639 -2.9827 -3.3941 N 0 0 0 0 0 0 -1.3904 -2.6203 -2.0524 C 0 0 0 0 0 0 -1.2111 -3.6278 -1.1762 C 0 0 0 0 0 0 -2.2632 1.1818 -2.1777 C 0 0 0 0 0 0 -1.1752 0.6722 2.2604 H 0 0 0 0 0 0 -1.3308 2.4179 2.1407 H 0 0 0 0 0 0 -2.2848 1.3878 1.0856 H 0 0 0 0 0 0 1.0881 -1.3508 -2.1789 H 0 0 0 0 0 0 2.3752 -0.2498 -2.8593 H 0 0 0 0 0 0 2.7268 1.8043 -2.0216 H 0 0 0 0 0 0 0.3125 3.4030 1.2215 H 0 0 0 0 0 0 -0.1192 -1.5679 0.0380 H 0 0 0 0 0 0 -1.5923 -0.7397 0.4189 H 0 0 0 0 0 0 -2.8481 0.1108 -4.3309 H 0 0 0 0 0 0 -1.8269 -3.9338 -3.6399 H 0 0 0 0 0 0 -1.1007 -3.4630 -0.1151 H 0 0 0 0 0 0 -1.1871 -4.6580 -1.5006 H 0 0 0 0 0 0 -1.3485 1.7586 -2.3185 H 0 0 0 0 0 0 -3.0282 1.6121 -2.8245 H 0 0 0 0 0 0 -2.6067 1.3118 -1.1537 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC01611706 > -50.2994 > 0.000116863 > 1 > ZINC01611706-794 $$$$ ZINC01612352 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.5793 0.5820 -5.4750 C 0 0 0 0 0 0 3.6501 0.9773 -6.7503 N 0 0 0 0 0 0 2.8638 1.9798 -7.1879 C 0 0 0 0 0 0 1.9775 2.5885 -6.2736 C 0 0 0 0 0 0 2.0110 2.0637 -4.9697 C 0 0 0 0 0 0 2.7893 1.0448 -4.4937 N 0 0 0 0 0 0 1.0552 2.8314 -4.3266 N 0 0 0 0 0 0 0.5219 3.7626 -5.1724 N 0 0 0 0 0 0 1.0504 3.6143 -6.3520 N 0 0 0 0 0 0 0.6717 2.8114 -2.9165 C 0 0 1 0 0 0 1.4805 3.2820 -2.3543 H 0 0 0 0 0 0 -0.6364 3.5416 -2.5800 C 0 0 0 0 0 0 -1.0222 3.0194 -1.1883 C 0 0 2 0 0 0 -0.4369 3.5879 -0.4621 H 0 0 0 0 0 0 -0.5457 1.5518 -1.1763 C 0 0 1 0 0 0 -1.3825 0.8620 -1.3044 H 0 0 0 0 0 0 0.4144 1.3938 -2.3751 C 0 0 2 0 0 0 -0.0726 0.7906 -3.1460 H 0 0 0 0 0 0 1.6066 0.7424 -1.9547 O 0 0 0 0 0 0 0.9623 0.6677 -0.3173 H 0 0 0 0 0 0 0.5589 2.0248 0.5056 H 0 0 0 0 0 0 -2.5170 3.2136 -0.8717 C 0 0 0 0 0 0 -2.7285 4.5935 -0.6931 O 0 0 0 0 0 0 2.9775 2.3317 -8.4721 N 0 0 0 0 0 0 4.2435 -0.2267 -5.2040 H 0 0 0 0 0 0 -0.5254 4.6276 -2.5955 H 0 0 0 0 0 0 -1.4121 3.2863 -3.3050 H 0 0 0 0 0 0 2.1816 0.6632 -2.7280 H 0 0 0 0 0 0 -3.1539 2.8362 -1.6743 H 0 0 0 0 0 0 -2.8011 2.6955 0.0457 H 0 0 0 0 0 0 -3.6572 4.7800 -0.6236 H 0 0 0 0 0 0 2.4485 3.1057 -8.8505 H 0 0 0 0 0 0 3.6595 1.8944 -9.0737 H 0 0 0 0 0 0 0.1777 1.2042 0.0614 N 0 3 0 0 0 0 -0.3695 0.6465 0.6976 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 22 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 28 1 0 0 0 20 34 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 24 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC01612352 > 10_S_7_17_12_11 > 13_R_22_15_12_14 > 15_S_34_17_13_16 > 17_S_19_10_15_18 > -12.4667 > 0.000119522 > 1 > 10_S_7_17_12_11 > 13_R_22_15_12_14 > 15_S_34_17_13_16 > 17_S_19_10_15_18 > 10_S_7_17_12_11 > 13_R_22_15_12_14 > 15_S_34_17_13_16 > 17_S_19_10_15_18 > ZINC01612352-795 $$$$ ZINC01612607 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.5633 0.0905 -2.4639 C 0 0 0 0 0 0 -5.6167 0.7930 -1.8299 N 0 0 0 0 0 0 -6.5710 0.5117 -1.9872 H 0 0 0 0 0 0 -5.4373 1.8451 -1.0024 C 0 0 0 0 0 0 -6.3667 2.4251 -0.4501 O 0 0 0 0 0 0 -4.0040 2.2042 -0.8376 C 0 0 0 0 0 0 -3.0889 1.4558 -1.5040 C 0 0 0 0 0 0 -3.2891 0.3681 -2.3270 N 0 0 0 0 0 0 -1.8835 2.0357 -1.1628 N 0 0 0 0 0 0 -2.0847 3.0737 -0.3002 N 0 0 0 0 0 0 -3.3581 3.1843 -0.0908 N 0 0 0 0 0 0 -0.5299 1.6247 -1.5301 C 0 0 1 0 0 0 -0.6187 0.9603 -2.3920 H 0 0 0 0 0 0 0.3866 2.8108 -1.9171 C 0 0 0 0 0 0 1.7030 2.6069 -1.1509 C 0 0 2 0 0 0 2.3088 1.9256 -1.7541 H 0 0 0 0 0 0 1.3024 1.8212 0.1073 C 0 0 2 0 0 0 2.1449 1.2650 0.5230 H 0 0 0 0 0 0 0.2142 0.8652 -0.3981 C 0 0 1 0 0 0 0.6865 -0.0228 -0.8259 H 0 0 0 0 0 0 -0.5784 0.4751 0.7180 O 0 0 0 0 0 0 0.1383 1.9753 1.6818 H 0 0 0 0 0 0 1.3937 3.0701 1.7848 H 0 0 0 0 0 0 2.5434 3.8829 -0.9445 C 0 0 0 0 0 0 2.8392 4.4039 -2.2178 O 0 0 0 0 0 0 -4.9146 -0.7302 -3.0921 H 0 0 0 0 0 0 -0.0476 3.7797 -1.6695 H 0 0 0 0 0 0 0.5647 2.8367 -2.9939 H 0 0 0 0 0 0 -1.2369 -0.1499 0.4242 H 0 0 0 0 0 0 2.0106 4.6389 -0.3660 H 0 0 0 0 0 0 3.4765 3.6575 -0.4244 H 0 0 0 0 0 0 3.4128 5.1575 -2.1479 H 0 0 0 0 0 0 0.7090 2.6516 1.1761 N 0 3 0 0 0 0 0.0735 3.3344 0.7915 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 24 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 29 1 0 0 0 22 33 1 0 0 0 23 33 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 24 31 1 0 0 0 25 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC01612607 > 12_S_9_19_14_13 > 15_R_24_17_14_16 > 17_R_33_19_15_18 > 19_R_21_12_17_20 > 27.1968 > 7.97047e-05 > 1 > 12_S_9_19_14_13 > 15_R_24_17_14_16 > 17_R_33_19_15_18 > 19_R_21_12_17_20 > 12_S_9_19_14_13 > 15_R_24_17_14_16 > 17_R_33_19_15_18 > 19_R_21_12_17_20 > ZINC01612607-796 $$$$ ZINC01612607 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.7684 0.2275 -2.6010 C 0 0 0 0 0 0 -5.7459 0.8253 -1.9699 N 0 0 0 0 0 0 -2.7197 0.0198 -2.9764 H 0 0 0 0 0 0 -5.4704 1.8330 -1.0207 C 0 0 0 0 0 0 -6.3425 2.4316 -0.3949 O 0 0 0 0 0 0 -4.0229 2.1541 -0.7897 C 0 0 0 0 0 0 -3.0934 1.4706 -1.4875 C 0 0 0 0 0 0 -3.4106 0.4913 -2.4111 N 0 0 0 0 0 0 -1.8781 1.9590 -1.0587 N 0 0 0 0 0 0 -2.0938 2.9311 -0.1236 N 0 0 0 0 0 0 -3.3745 3.0521 0.0561 N 0 0 0 0 0 0 -0.5191 1.5591 -1.4129 C 0 0 1 0 0 0 -0.5945 0.8548 -2.2431 H 0 0 0 0 0 0 0.3535 2.7561 -1.8572 C 0 0 0 0 0 0 1.7053 2.5898 -1.1469 C 0 0 2 0 0 0 2.2866 1.8854 -1.7479 H 0 0 0 0 0 0 1.3657 1.8589 0.1612 C 0 0 2 0 0 0 2.2301 1.3259 0.5624 H 0 0 0 0 0 0 0.2628 0.8730 -0.2549 C 0 0 1 0 0 0 0.7289 -0.0372 -0.6407 H 0 0 0 0 0 0 -0.4874 0.5445 0.9093 O 0 0 0 0 0 0 0.2718 2.0840 1.7819 H 0 0 0 0 0 0 1.5320 3.1752 1.7800 H 0 0 0 0 0 0 2.5474 3.8766 -1.0367 C 0 0 0 0 0 0 2.7695 4.3435 -2.3453 O 0 0 0 0 0 0 -4.9741 -0.5445 -3.3455 H 0 0 0 0 0 0 -0.0920 3.7157 -1.5917 H 0 0 0 0 0 0 0.4798 2.7779 -2.9415 H 0 0 0 0 0 0 -1.1033 -0.1565 0.7099 H 0 0 0 0 0 0 2.0417 4.6545 -0.4627 H 0 0 0 0 0 0 3.5086 3.6771 -0.5589 H 0 0 0 0 0 0 3.3460 5.0986 -2.3399 H 0 0 0 0 0 0 0.8194 2.7347 1.2201 N 0 3 0 0 0 0 0.1698 3.4061 0.8394 H 0 0 0 0 0 0 1 26 1 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 2 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 24 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 29 1 0 0 0 22 33 1 0 0 0 23 33 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 24 31 1 0 0 0 25 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC01612607 > 12_S_9_19_14_13 > 15_R_24_17_14_16 > 17_R_33_19_15_18 > 19_R_21_12_17_20 > 45.0307 > 0.000126976 > 1 > 12_S_9_19_14_13 > 15_R_24_17_14_16 > 17_R_33_19_15_18 > 19_R_21_12_17_20 > 12_S_9_19_14_13 > 15_R_24_17_14_16 > 17_R_33_19_15_18 > 19_R_21_12_17_20 > ZINC01612607-797 $$$$ ZINC01612607 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.6209 -0.0051 -2.0280 C 0 0 0 0 0 0 -5.5768 0.7367 -1.4595 N 0 0 0 0 0 0 -5.9083 3.4701 0.0709 H 0 0 0 0 0 0 -5.2603 1.8978 -0.8493 C 0 0 0 0 0 0 -6.2338 2.6458 -0.2581 O 0 0 0 0 0 0 -3.9077 2.2959 -0.8293 C 0 0 0 0 0 0 -3.0189 1.4189 -1.4759 C 0 0 0 0 0 0 -3.3041 0.2341 -2.0787 N 0 0 0 0 0 0 -1.8092 2.0627 -1.2967 N 0 0 0 0 0 0 -1.9593 3.2088 -0.5619 N 0 0 0 0 0 0 -3.2175 3.3671 -0.2809 N 0 0 0 0 0 0 -0.4810 1.5912 -1.6893 C 0 0 1 0 0 0 -0.6218 0.9345 -2.5509 H 0 0 0 0 0 0 0.4967 2.7310 -2.0694 C 0 0 0 0 0 0 1.6981 2.6275 -1.1114 C 0 0 2 0 0 0 2.4370 2.0016 -1.6188 H 0 0 0 0 0 0 1.2016 1.7969 0.0841 C 0 0 2 0 0 0 2.0229 1.2739 0.5781 H 0 0 0 0 0 0 0.2263 0.8032 -0.5586 C 0 0 1 0 0 0 0.7946 -0.0198 -0.9997 H 0 0 0 0 0 0 -0.6321 0.2929 0.4540 O 0 0 0 0 0 0 -0.0593 1.8609 1.6062 H 0 0 0 0 0 0 1.0534 3.0995 1.7170 H 0 0 0 0 0 0 2.3980 3.9653 -0.7995 C 0 0 0 0 0 0 2.8413 4.5043 -2.0216 O 0 0 0 0 0 0 -4.9547 -0.9217 -2.4941 H 0 0 0 0 0 0 0.0420 3.7213 -2.0264 H 0 0 0 0 0 0 0.8366 2.6196 -3.1009 H 0 0 0 0 0 0 -1.0875 -0.4743 0.1138 H 0 0 0 0 0 0 1.7265 4.6781 -0.3186 H 0 0 0 0 0 0 3.2571 3.8152 -0.1429 H 0 0 0 0 0 0 3.3337 5.3036 -1.8782 H 0 0 0 0 0 0 0.4588 2.5727 1.0983 N 0 3 0 0 0 0 -0.2329 3.1578 0.6469 H 0 0 0 0 0 0 1 26 1 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 2 4 2 0 0 0 3 5 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 24 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 29 1 0 0 0 22 33 1 0 0 0 23 33 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 24 31 1 0 0 0 25 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC01612607 > 12_S_9_19_14_13 > 15_R_24_17_14_16 > 17_R_33_19_15_18 > 19_R_21_12_17_20 > -9.99306 > 5.36584e-05 > 1 > 12_S_9_19_14_13 > 15_R_24_17_14_16 > 17_R_33_19_15_18 > 19_R_21_12_17_20 > 12_S_9_19_14_13 > 15_R_24_17_14_16 > 17_R_33_19_15_18 > 19_R_21_12_17_20 > ZINC01612607-798 $$$$ ZINC01612702 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.6176 -0.3526 -3.6739 C 0 0 0 0 0 0 -3.2853 -1.2823 -4.6848 N 0 0 0 0 0 0 -4.0149 -1.7510 -5.1926 H 0 0 0 0 0 0 -2.0227 -1.6019 -5.0338 C 0 0 0 0 0 0 -1.7715 -2.4145 -5.9209 O 0 0 0 0 0 0 -1.0007 -0.8720 -4.2361 C 0 0 0 0 0 0 -1.4488 0.0039 -3.2827 C 0 0 0 0 0 0 -2.7530 0.3137 -2.9541 N 0 0 0 0 0 0 -0.3158 0.5408 -2.6795 N 0 0 0 0 0 0 0.7209 -0.0413 -3.3152 C 0 0 0 0 0 0 0.3890 -0.9080 -4.2687 N 0 0 0 0 0 0 -0.2570 1.5130 -1.5966 C 0 0 2 0 0 0 -1.2592 1.8935 -1.3964 H 0 0 0 0 0 0 0.6241 2.6967 -1.9050 C 0 0 0 0 0 0 1.4287 3.0157 -0.8876 C 0 0 0 0 0 0 1.2059 2.1081 0.3011 C 0 0 1 0 0 0 0.6333 2.6541 1.0532 H 0 0 0 0 0 0 0.3889 0.9474 -0.3075 C 0 0 1 0 0 0 1.0711 0.1385 -0.5777 H 0 0 0 0 0 0 -0.5419 0.4377 0.6211 O 0 0 0 0 0 0 2.4165 1.6211 0.8468 O 0 0 0 0 0 0 2.4247 4.1613 -0.8313 C 0 0 0 0 0 0 2.3894 4.9423 -2.0123 O 0 0 0 0 0 0 -4.6940 -0.2325 -3.5412 H 0 0 0 0 0 0 1.7506 0.1765 -3.0699 H 0 0 0 0 0 0 0.5774 3.2216 -2.8480 H 0 0 0 0 0 0 -0.0462 0.0184 1.3092 H 0 0 0 0 0 0 2.6434 2.1464 1.5994 H 0 0 0 0 0 0 2.2034 4.7929 0.0298 H 0 0 0 0 0 0 3.4264 3.7517 -0.6935 H 0 0 0 0 0 0 3.1206 5.5429 -2.0090 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 27 1 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 M END > ZINC01612702 > 12_R_9_18_14_13 > 16_S_21_18_15_17 > 18_S_20_16_12_19 > 27.5989 > 5.27041e-05 > 1 > 12_R_9_18_14_13 > 16_S_21_18_15_17 > 18_S_20_16_12_19 > 12_R_9_18_14_13 > 16_S_21_18_15_17 > 18_S_20_16_12_19 > ZINC01612702-799 $$$$ ZINC01612702 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.1139 -1.4241 -2.7098 C 0 0 0 0 0 0 -3.0477 -2.0808 -3.8397 N 0 0 0 0 0 0 -2.2993 0.1094 -1.4516 H 0 0 0 0 0 0 -2.0808 -1.7266 -4.8077 C 0 0 0 0 0 0 -1.9684 -2.3053 -5.8872 O 0 0 0 0 0 0 -1.1643 -0.5841 -4.4651 C 0 0 0 0 0 0 -1.3259 0.0308 -3.2656 C 0 0 0 0 0 0 -2.2886 -0.3588 -2.3613 N 0 0 0 0 0 0 -0.3911 1.0454 -3.1472 N 0 0 0 0 0 0 0.2777 0.9843 -4.3194 C 0 0 0 0 0 0 -0.1218 0.0257 -5.1597 N 0 0 0 0 0 0 -0.2547 1.9871 -2.0420 C 0 0 2 0 0 0 -1.1138 2.6589 -2.0618 H 0 0 0 0 0 0 0.9930 2.8383 -2.0614 C 0 0 0 0 0 0 1.5554 2.9484 -0.8538 C 0 0 0 0 0 0 0.7615 2.2012 0.1944 C 0 0 1 0 0 0 0.1724 2.9198 0.7674 H 0 0 0 0 0 0 -0.1302 1.2841 -0.6677 C 0 0 1 0 0 0 0.3921 0.3353 -0.8182 H 0 0 0 0 0 0 -1.3653 1.0097 -0.0348 O 0 0 0 0 0 0 1.5696 1.4169 1.0484 O 0 0 0 0 0 0 2.7891 3.7570 -0.4904 C 0 0 0 0 0 0 3.2923 4.4643 -1.6091 O 0 0 0 0 0 0 -3.8481 -1.6885 -1.9466 H 0 0 0 0 0 0 1.0795 1.6609 -4.5763 H 0 0 0 0 0 0 1.3574 3.3276 -2.9529 H 0 0 0 0 0 0 -1.1479 0.6569 0.8200 H 0 0 0 0 0 0 1.9036 1.9609 1.7460 H 0 0 0 0 0 0 2.5413 4.4621 0.3039 H 0 0 0 0 0 0 3.5566 3.0820 -0.1088 H 0 0 0 0 0 0 4.1295 4.8459 -1.3860 H 0 0 0 0 0 0 1 24 1 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 2 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 27 1 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 M END > ZINC01612702 > 12_R_9_18_14_13 > 16_S_21_18_15_17 > 18_S_20_16_12_19 > 32.1814 > 0.000125984 > 1 > 12_R_9_18_14_13 > 16_S_21_18_15_17 > 18_S_20_16_12_19 > 12_R_9_18_14_13 > 16_S_21_18_15_17 > 18_S_20_16_12_19 > ZINC01612702-800 $$$$ ZINC01612702 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.5950 -0.6049 -3.4283 C 0 0 0 0 0 0 -3.3094 -1.4789 -4.3979 N 0 0 0 0 0 0 -0.7598 -2.4371 -5.9095 H 0 0 0 0 0 0 -2.0322 -1.6216 -4.7989 C 0 0 0 0 0 0 -1.6967 -2.4979 -5.7828 O 0 0 0 0 0 0 -1.0316 -0.8493 -4.1862 C 0 0 0 0 0 0 -1.4811 0.0349 -3.1709 C 0 0 0 0 0 0 -2.7660 0.1983 -2.7566 N 0 0 0 0 0 0 -0.3289 0.6746 -2.7299 N 0 0 0 0 0 0 0.6648 0.1444 -3.4766 C 0 0 0 0 0 0 0.3366 -0.7794 -4.3807 N 0 0 0 0 0 0 -0.2192 1.6554 -1.6636 C 0 0 2 0 0 0 -1.2054 2.0828 -1.4715 H 0 0 0 0 0 0 0.7226 2.7977 -1.9517 C 0 0 0 0 0 0 1.4975 3.0893 -0.9026 C 0 0 0 0 0 0 1.1940 2.1946 0.2783 C 0 0 1 0 0 0 0.5987 2.7644 0.9942 H 0 0 0 0 0 0 0.3854 1.0527 -0.3755 C 0 0 1 0 0 0 1.0757 0.2537 -0.6553 H 0 0 0 0 0 0 -0.5905 0.5036 0.4773 O 0 0 0 0 0 0 2.3685 1.6942 0.8854 O 0 0 0 0 0 0 2.5325 4.1960 -0.8049 C 0 0 0 0 0 0 2.6137 4.9410 -2.0079 O 0 0 0 0 0 0 -4.6378 -0.5371 -3.1534 H 0 0 0 0 0 0 1.6938 0.4514 -3.3442 H 0 0 0 0 0 0 0.7303 3.3297 -2.8922 H 0 0 0 0 0 0 -0.1627 -0.0609 1.1021 H 0 0 0 0 0 0 2.1359 1.3329 1.7280 H 0 0 0 0 0 0 2.2725 4.8584 0.0216 H 0 0 0 0 0 0 3.5048 3.7554 -0.5792 H 0 0 0 0 0 0 3.2968 5.5899 -1.9192 H 0 0 0 0 0 0 1 24 1 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 2 4 2 0 0 0 3 5 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 27 1 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 M END > ZINC01612702 > 12_R_9_18_14_13 > 16_S_21_18_15_17 > 18_S_20_16_12_19 > -30.6634 > 6.81354e-05 > 1 > 12_R_9_18_14_13 > 16_S_21_18_15_17 > 18_S_20_16_12_19 > 12_R_9_18_14_13 > 16_S_21_18_15_17 > 18_S_20_16_12_19 > ZINC01612702-801 $$$$ ZINC01612912 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.7595 1.9646 -1.4290 C 0 0 0 0 0 0 1.4059 1.6186 0.0274 C 0 0 0 0 0 0 -0.0748 1.2000 0.0193 C 0 0 2 0 0 0 -0.1163 0.1112 -0.0382 H 0 0 0 0 0 0 -0.6419 1.7588 -1.2913 C 0 0 0 0 0 0 0.5225 1.6198 -2.2733 C 0 0 1 0 0 0 0.5890 0.5695 -2.5643 H 0 0 0 0 0 0 0.3675 2.4771 -3.5387 C 0 0 0 0 0 0 1.4484 2.2219 -4.4108 O 0 0 0 0 0 0 -0.8111 1.6132 1.2076 N 0 0 0 0 0 0 -1.4013 0.8270 2.1781 C 0 0 0 0 0 0 -1.9300 1.7302 3.0413 C 0 0 0 0 0 0 -2.6521 1.2017 4.2271 C 0 0 0 0 0 0 -3.1840 1.8954 5.0927 O 0 0 0 0 0 0 -2.6710 -0.1504 4.2676 N 0 0 0 0 0 0 -3.1493 -0.5467 5.0550 H 0 0 0 0 0 0 -2.0719 -0.9772 3.2902 C 0 0 0 0 0 0 -1.4326 -0.5512 2.2364 N 0 0 0 0 0 0 -2.2257 -2.3163 3.5529 N 0 0 0 0 0 0 -1.6639 3.0216 2.6028 N 0 0 0 0 0 0 -0.9841 2.9365 1.4964 N 0 0 0 0 0 0 1.9838 3.0295 -1.5043 H 0 0 0 0 0 0 2.6420 1.4280 -1.7798 H 0 0 0 0 0 0 1.5804 2.4870 0.6642 H 0 0 0 0 0 0 2.0302 0.8115 0.4121 H 0 0 0 0 0 0 -1.5323 1.2202 -1.6175 H 0 0 0 0 0 0 -0.9107 2.8105 -1.1833 H 0 0 0 0 0 0 -0.5665 2.2359 -4.0485 H 0 0 0 0 0 0 0.3371 3.5392 -3.2903 H 0 0 0 0 0 0 1.3595 2.7663 -5.1790 H 0 0 0 0 0 0 -2.7005 -2.7217 4.3428 H 0 0 0 0 0 0 -1.8383 -3.0068 2.9265 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 10 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 M END > ZINC01612912 > 3_R_10_5_2_4 > 6_S_8_5_1_7 > 9.12752 > 9.40232e-05 > 1 > 3_R_10_5_2_4 > 6_S_8_5_1_7 > 3_R_10_5_2_4 > 6_S_8_5_1_7 > ZINC01612912-802 $$$$ ZINC01612912 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.7479 1.8122 -1.4369 C 0 0 0 0 0 0 1.3103 1.5570 0.0154 C 0 0 0 0 0 0 -0.1878 1.2243 -0.0493 C 0 0 2 0 0 0 -0.2938 0.1447 -0.1617 H 0 0 0 0 0 0 -0.6723 1.8779 -1.3494 C 0 0 0 0 0 0 0.4936 1.6491 -2.3134 C 0 0 1 0 0 0 0.4460 0.6111 -2.6490 H 0 0 0 0 0 0 0.4675 2.5651 -3.5467 C 0 0 0 0 0 0 1.5283 2.2067 -4.4061 O 0 0 0 0 0 0 -0.9247 1.6260 1.1417 N 0 0 0 0 0 0 -1.4390 0.8535 2.1594 C 0 0 0 0 0 0 -1.9971 1.7160 3.0293 C 0 0 0 0 0 0 -2.6530 1.1511 4.2589 C 0 0 0 0 0 0 -3.1828 1.8903 5.0863 O 0 0 0 0 0 0 -2.6223 -0.2558 4.3999 N 0 0 0 0 0 0 -0.9927 -1.1057 1.6617 H 0 0 0 0 0 0 -2.0499 -0.9961 3.4967 C 0 0 0 0 0 0 -1.4357 -0.5157 2.3465 N 0 0 0 0 0 0 -2.0266 -2.3568 3.6479 N 0 0 0 0 0 0 -1.8140 3.0108 2.5467 N 0 0 0 0 0 0 -1.1601 2.9424 1.4196 N 0 0 0 0 0 0 2.1516 2.8220 -1.5255 H 0 0 0 0 0 0 2.5364 1.1288 -1.7552 H 0 0 0 0 0 0 1.4889 2.4555 0.6088 H 0 0 0 0 0 0 1.8796 0.7498 0.4776 H 0 0 0 0 0 0 -1.6056 1.4452 -1.7117 H 0 0 0 0 0 0 -0.8324 2.9490 -1.2162 H 0 0 0 0 0 0 -0.4772 2.4582 -4.0821 H 0 0 0 0 0 0 0.5622 3.6137 -3.2596 H 0 0 0 0 0 0 1.5290 2.7855 -5.1547 H 0 0 0 0 0 0 -2.4546 -2.7746 4.4625 H 0 0 0 0 0 0 -1.6177 -3.0350 3.0275 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 10 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 13 14 2 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 M END > ZINC01612912 > 3_R_10_5_2_4 > 6_S_8_5_1_7 > 7.14914 > 0.000111698 > 1 > 3_R_10_5_2_4 > 6_S_8_5_1_7 > 3_R_10_5_2_4 > 6_S_8_5_1_7 > ZINC01612912-803 $$$$ ZINC01612912 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.9760 1.9497 -1.2660 C 0 0 0 0 0 0 1.5634 1.5998 0.1736 C 0 0 0 0 0 0 0.0829 1.1850 0.1038 C 0 0 2 0 0 0 0.0394 0.0975 0.0154 H 0 0 0 0 0 0 -0.4335 1.7852 -1.2100 C 0 0 0 0 0 0 0.7599 1.6502 -2.1570 C 0 0 1 0 0 0 0.8173 0.6066 -2.4733 H 0 0 0 0 0 0 0.6620 2.5410 -3.4050 C 0 0 0 0 0 0 1.7689 2.2882 -4.2442 O 0 0 0 0 0 0 -0.6933 1.5678 1.2764 N 0 0 0 0 0 0 -1.3234 0.7483 2.1950 C 0 0 0 0 0 0 -1.8825 1.6925 3.0761 C 0 0 0 0 0 0 -2.6112 1.1541 4.1552 C 0 0 0 0 0 0 -3.1986 1.9658 5.0818 O 0 0 0 0 0 0 -2.7168 -0.1903 4.2572 N 0 0 0 0 0 0 -3.0392 2.8753 4.8740 H 0 0 0 0 0 0 -2.1329 -0.9546 3.3376 C 0 0 0 0 0 0 -1.4127 -0.6116 2.2768 N 0 0 0 0 0 0 -2.2940 -2.2884 3.5067 N 0 0 0 0 0 0 -1.5793 2.9808 2.6728 N 0 0 0 0 0 0 -0.8619 2.8903 1.5904 N 0 0 0 0 0 0 2.2366 3.0076 -1.3224 H 0 0 0 0 0 0 2.8528 1.3892 -1.5931 H 0 0 0 0 0 0 1.7118 2.4697 0.8152 H 0 0 0 0 0 0 2.1741 0.7936 0.5820 H 0 0 0 0 0 0 -1.3208 1.2709 -1.5809 H 0 0 0 0 0 0 -0.6872 2.8390 -1.0846 H 0 0 0 0 0 0 -0.2571 2.3278 -3.9529 H 0 0 0 0 0 0 0.6403 3.5972 -3.1317 H 0 0 0 0 0 0 1.7121 2.8451 -5.0067 H 0 0 0 0 0 0 -2.6667 -2.6057 4.3873 H 0 0 0 0 0 0 -1.7145 -2.9080 2.9649 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 10 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 M END > ZINC01612912 > 3_R_10_5_2_4 > 6_S_8_5_1_7 > -42.3847 > 4.10777e-05 > 1 > 3_R_10_5_2_4 > 6_S_8_5_1_7 > 3_R_10_5_2_4 > 6_S_8_5_1_7 > ZINC01612912-804 $$$$ ZINC01612928 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 1.0306 3.6593 -0.0402 C 0 0 0 0 0 0 -0.4928 3.7925 0.2143 C 0 0 2 0 0 0 -0.6691 4.1016 1.2458 H 0 0 0 0 0 0 -1.0033 2.3841 0.0469 C 0 0 0 0 0 0 -0.0418 1.5170 -0.2633 C 0 0 0 0 0 0 1.3126 2.1683 -0.3653 C 0 0 1 0 0 0 1.9604 1.7325 0.3962 H 0 0 0 0 0 0 1.9350 1.9780 -1.6687 N 0 0 0 0 0 0 3.1633 1.4244 -1.9724 C 0 0 0 0 0 0 3.2243 1.5095 -3.3250 C 0 0 0 0 0 0 4.4478 0.9898 -3.9884 C 0 0 0 0 0 0 5.3474 0.4919 -3.1093 N 0 0 0 0 0 0 5.1518 0.4664 -1.7096 C 0 0 0 0 0 0 4.0939 0.9130 -1.0913 N 0 0 0 0 0 0 6.2085 -0.0884 -1.0304 N 0 0 0 0 0 0 4.6469 0.9997 -5.2023 O 0 0 0 0 0 0 2.0662 2.0976 -3.8193 N 0 0 0 0 0 0 1.2944 2.3735 -2.8084 N 0 0 0 0 0 0 -1.1828 4.7749 -0.7456 C 0 0 0 0 0 0 -2.5578 4.8620 -0.4307 O 0 0 0 0 0 0 1.5873 3.9572 0.8488 H 0 0 0 0 0 0 1.3629 4.3191 -0.8432 H 0 0 0 0 0 0 -2.0503 2.1444 0.1683 H 0 0 0 0 0 0 -0.1834 0.4596 -0.4330 H 0 0 0 0 0 0 7.0549 -0.4548 -1.4343 H 0 0 0 0 0 0 6.1856 -0.1629 -0.0238 H 0 0 0 0 0 0 6.1885 0.1304 -3.5188 H 0 0 0 0 0 0 -0.7353 5.7664 -0.6621 H 0 0 0 0 0 0 -1.0632 4.4507 -1.7812 H 0 0 0 0 0 0 -2.9785 5.4325 -1.0569 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 16 2 0 0 0 12 27 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 13 14 2 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC01612928 > 2_R_19_4_1_3 > 6_S_8_5_1_7 > 4.2132 > 0.00020166 > 1 > 2_R_19_4_1_3 > 6_S_8_5_1_7 > 2_R_19_4_1_3 > 6_S_8_5_1_7 > ZINC01612928-805 $$$$ ZINC01613614 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.7406 0.6141 -1.8396 C 0 0 0 0 0 0 1.9430 0.4831 -0.6305 N 0 0 0 0 0 0 1.4849 1.6386 0.1417 C 0 0 0 0 0 0 0.6137 1.0083 1.1758 N 0 0 0 0 0 0 0.5833 -0.3440 0.9395 C 0 0 0 0 0 0 1.3521 -0.6444 -0.1048 C 0 0 0 0 0 0 1.4668 -2.0329 -0.5571 C 0 0 0 0 0 0 2.1430 -2.4233 -1.5080 O 0 0 0 0 0 0 0.7359 -2.8985 0.1864 N 0 0 0 0 0 0 0.7923 -3.8591 -0.1013 H 0 0 0 0 0 0 -0.0557 -2.5189 1.2842 C 0 0 0 0 0 0 -0.1429 -1.2843 1.6738 N 0 0 0 0 0 0 -0.7148 -3.5620 1.8937 N 0 0 0 0 0 0 -0.1447 1.8445 2.1716 C 0 0 2 0 0 0 0.4124 2.7817 2.1968 H 0 0 0 0 0 0 -0.2571 1.1881 3.5529 C 0 0 2 0 0 0 0.4388 0.3516 3.6292 H 0 0 0 0 0 0 -1.7329 0.7808 3.6373 C 0 0 1 0 0 0 -2.2623 1.3535 4.4006 H 0 0 0 0 0 0 -2.3103 1.0782 2.2378 C 0 0 2 0 0 0 -2.2932 0.1899 1.6060 H 0 0 0 0 0 0 -1.4338 2.0535 1.6928 O 0 0 0 0 0 0 -3.7200 1.6804 2.2691 C 0 0 0 0 0 0 -4.1853 1.7943 0.9407 O 0 0 0 0 0 0 -1.8016 -0.5996 3.9263 O 0 0 0 0 0 0 0.0558 2.0918 4.5907 O 0 0 0 0 0 0 2.1714 0.2802 -2.7080 H 0 0 0 0 0 0 3.0447 1.6478 -2.0060 H 0 0 0 0 0 0 3.6401 0.0013 -1.7685 H 0 0 0 0 0 0 0.9125 2.3307 -0.4780 H 0 0 0 0 0 0 2.3224 2.1654 0.6009 H 0 0 0 0 0 0 -0.6768 -4.5273 1.6054 H 0 0 0 0 0 0 -1.3285 -3.4242 2.6848 H 0 0 0 0 0 0 -4.3994 1.0356 2.8281 H 0 0 0 0 0 0 -3.7177 2.6578 2.7533 H 0 0 0 0 0 0 -3.4844 2.1917 0.4411 H 0 0 0 0 0 0 -1.2948 -1.0194 3.2335 H 0 0 0 0 0 0 -0.0663 1.6309 5.4080 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 M END > ZINC01613614 > 14_S_22_4_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_R_22_18_23_21 > 19.9561 > 9.05002e-05 > 1 > 14_S_22_4_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_R_22_18_23_21 > 14_S_22_4_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_R_22_18_23_21 > ZINC01613614-806 $$$$ ZINC01613660 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -5.5589 -0.9405 -2.3932 C 0 0 0 0 0 0 -5.9493 -0.1732 -3.4174 N 0 0 0 0 0 0 -5.0257 0.5239 -4.1118 C 0 0 0 0 0 0 -3.6653 0.4241 -3.7354 C 0 0 0 0 0 0 -3.4021 -0.4239 -2.6283 C 0 0 0 0 0 0 -4.3236 -1.1356 -1.9174 N 0 0 0 0 0 0 -2.0418 -0.3698 -2.4324 N 0 0 0 0 0 0 -1.5689 0.4710 -3.4208 C 0 0 0 0 0 0 -2.4829 0.9761 -4.2103 N 0 0 0 0 0 0 -1.2891 -1.1032 -1.3763 C 0 0 2 0 0 0 -1.7040 -2.1131 -1.3820 H 0 0 0 0 0 0 -1.3829 -0.3566 -0.0269 C 0 0 2 0 0 0 -1.7211 0.6643 -0.2181 H 0 0 0 0 0 0 0.0753 -0.3414 0.4041 C 0 0 1 0 0 0 0.3469 -1.2910 0.8683 H 0 0 0 0 0 0 0.7811 -0.1810 -0.9429 C 0 0 2 0 0 0 0.6325 0.8323 -1.3222 H 0 0 0 0 0 0 0.0596 -1.1152 -1.7409 O 0 0 0 0 0 0 2.2714 -0.5480 -0.9254 C 0 0 0 0 0 0 2.8790 -0.1381 -2.1374 O 0 0 0 0 0 0 0.3158 0.7251 1.3011 O 0 0 0 0 0 0 -2.3347 -1.0618 0.9595 C 0 0 0 0 0 0 -2.3134 -0.3990 2.2152 O 0 0 0 0 0 0 -5.4420 1.2795 -5.1308 N 0 0 0 0 0 0 -6.3514 -1.4726 -1.8851 H 0 0 0 0 0 0 -0.5158 0.6958 -3.5401 H 0 0 0 0 0 0 2.7655 -0.0293 -0.1022 H 0 0 0 0 0 0 2.4113 -1.6179 -0.7681 H 0 0 0 0 0 0 3.7984 -0.3553 -2.1074 H 0 0 0 0 0 0 -0.3822 0.6932 1.9499 H 0 0 0 0 0 0 -3.3534 -1.0484 0.5713 H 0 0 0 0 0 0 -2.0552 -2.1074 1.0971 H 0 0 0 0 0 0 -3.0358 -0.7160 2.7417 H 0 0 0 0 0 0 -4.7482 1.7980 -5.6497 H 0 0 0 0 0 0 -6.4210 1.3159 -5.3605 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC01613660 > 10_S_18_7_12_11 > 12_S_10_14_22_13 > 14_S_21_16_12_15 > 16_R_18_14_19_17 > 34.0277 > 0.000100279 > 1 > 10_S_18_7_12_11 > 12_S_10_14_22_13 > 14_S_21_16_12_15 > 16_R_18_14_19_17 > 10_S_18_7_12_11 > 12_S_10_14_22_13 > 14_S_21_16_12_15 > 16_R_18_14_19_17 > ZINC01613660-807 $$$$ ZINC01614193 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 0.8426 1.6253 0.1864 C 0 0 0 0 0 0 0.5541 0.2522 0.0016 C 0 0 0 0 0 0 -0.7190 -0.4710 -0.2307 C 0 0 0 0 0 0 -1.8134 0.0847 -0.2855 O 0 0 0 0 0 0 -0.5364 -1.7982 -0.3730 N 0 0 0 0 0 0 -1.3673 -2.3382 -0.5375 H 0 0 0 0 0 0 0.7292 -2.4150 -0.2987 C 0 0 0 0 0 0 1.8534 -1.7898 -0.0846 N 0 0 0 0 0 0 1.7276 -0.4160 0.0583 C 0 0 0 0 0 0 2.7059 0.5340 0.2671 N 0 0 0 0 0 0 2.1586 1.7831 0.3524 N 0 0 0 0 0 0 4.1430 0.3615 0.3949 C 0 0 0 0 0 0 4.7102 0.1672 -0.8664 O 0 0 0 0 0 0 4.7120 1.3154 -1.7077 C 0 0 0 0 0 0 5.4040 0.9009 -3.0066 C 0 0 0 0 0 0 4.5731 -0.0507 -3.6323 O 0 0 0 0 0 0 0.6727 -3.7787 -0.4742 N 0 0 0 0 0 0 0.1772 2.4763 0.2047 H 0 0 0 0 0 0 4.5753 1.2241 0.9044 H 0 0 0 0 0 0 4.3184 -0.5280 1.0005 H 0 0 0 0 0 0 3.7040 1.6781 -1.9150 H 0 0 0 0 0 0 5.2641 2.1270 -1.2315 H 0 0 0 0 0 0 5.5403 1.7568 -3.6685 H 0 0 0 0 0 0 6.3870 0.4730 -2.8061 H 0 0 0 0 0 0 4.2817 -0.6307 -2.9394 H 0 0 0 0 0 0 -0.1533 -4.3235 -0.6616 H 0 0 0 0 0 0 1.5155 -4.3348 -0.4559 H 0 0 0 0 0 0 1 11 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC01614193 > -31.2706 > 0.000141466 > 1 > ZINC01614193-808 $$$$ ZINC01614193 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.0909 1.3895 0.2906 C 0 0 0 0 0 0 0.0403 -0.0172 0.2323 C 0 0 0 0 0 0 -0.8669 -1.1530 0.5768 C 0 0 0 0 0 0 -1.9902 -0.9161 1.0131 O 0 0 0 0 0 0 -0.3441 -2.4492 0.3660 N 0 0 0 0 0 0 2.6595 -1.6100 -0.7948 H 0 0 0 0 0 0 0.8628 -2.6022 -0.1029 C 0 0 0 0 0 0 1.7180 -1.5584 -0.4285 N 0 0 0 0 0 0 1.2599 -0.2770 -0.2424 C 0 0 0 0 0 0 1.8857 0.9283 -0.4784 N 0 0 0 0 0 0 1.0451 1.9541 -0.1478 N 0 0 0 0 0 0 3.2122 1.2225 -0.9940 C 0 0 0 0 0 0 3.8897 0.0211 -1.2391 O 0 0 0 0 0 0 5.3066 0.1595 -1.2874 C 0 0 0 0 0 0 5.7755 0.8827 -2.5628 C 0 0 0 0 0 0 5.7185 2.2832 -2.3760 O 0 0 0 0 0 0 1.3640 -3.8632 -0.3047 N 0 0 0 0 0 0 -0.9253 1.9932 0.6171 H 0 0 0 0 0 0 3.1086 1.8037 -1.9113 H 0 0 0 0 0 0 3.7262 1.8296 -0.2459 H 0 0 0 0 0 0 5.7026 0.6270 -0.3839 H 0 0 0 0 0 0 5.7103 -0.8533 -1.3019 H 0 0 0 0 0 0 6.8122 0.6156 -2.7734 H 0 0 0 0 0 0 5.1829 0.5802 -3.4275 H 0 0 0 0 0 0 6.0413 2.7135 -3.1550 H 0 0 0 0 0 0 0.7959 -4.6698 -0.0882 H 0 0 0 0 0 0 2.2755 -4.1015 -0.6574 H 0 0 0 0 0 0 1 11 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 9 2 0 0 0 3 5 1 0 0 0 3 4 2 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC01614193 > -54.3323 > 0.000105176 > 1 > ZINC01614193-809 $$$$ ZINC01614193 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 0.1443 1.2885 -0.4255 C 0 0 0 0 0 0 0.0019 -0.1066 -0.1305 C 0 0 0 0 0 0 -1.0035 -1.0680 0.0645 C 0 0 0 0 0 0 -2.3255 -0.7487 -0.0216 O 0 0 0 0 0 0 -0.6514 -2.3354 0.3434 N 0 0 0 0 0 0 -2.4739 0.1595 -0.2203 H 0 0 0 0 0 0 0.6321 -2.6392 0.4294 C 0 0 0 0 0 0 1.6949 -1.8752 0.2680 N 0 0 0 0 0 0 1.3217 -0.5986 -0.0157 C 0 0 0 0 0 0 2.1251 0.5085 -0.2505 N 0 0 0 0 0 0 1.4056 1.6430 -0.4817 N 0 0 0 0 0 0 3.5743 0.5815 -0.2505 C 0 0 0 0 0 0 3.9983 0.9493 -1.5252 O 0 0 0 0 0 0 5.3976 0.8011 -1.7080 C 0 0 0 0 0 0 5.7794 1.3891 -3.0721 C 0 0 0 0 0 0 6.0265 2.7759 -2.9463 O 0 0 0 0 0 0 0.9017 -3.9342 0.7247 N 0 0 0 0 0 0 -0.6215 2.0328 -0.5895 H 0 0 0 0 0 0 3.8898 1.3186 0.4890 H 0 0 0 0 0 0 3.9626 -0.4011 0.0263 H 0 0 0 0 0 0 5.9653 1.2765 -0.9055 H 0 0 0 0 0 0 5.6380 -0.2630 -1.6903 H 0 0 0 0 0 0 6.6904 0.9165 -3.4414 H 0 0 0 0 0 0 4.9957 1.1998 -3.8071 H 0 0 0 0 0 0 5.9408 3.1786 -3.7969 H 0 0 0 0 0 0 0.1390 -4.5845 0.6314 H 0 0 0 0 0 0 1.8397 -4.2553 0.5570 H 0 0 0 0 0 0 1 11 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 5 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 5 7 2 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC01614193 > -119.783 > 6.97584e-05 > 1 > ZINC01614193-810 $$$$ ZINC01614195 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.1152 -3.2633 -0.3019 C 0 0 0 0 0 0 0.5780 -2.3403 -0.0268 S 0 0 0 0 0 0 1.2053 -0.6398 0.0622 C 0 0 0 0 0 0 0.1173 0.2331 0.2661 N 0 0 0 0 0 0 -0.8133 -0.1447 0.3370 H 0 0 0 0 0 0 0.2418 1.5676 0.3733 C 0 0 0 0 0 0 -0.6971 2.3383 0.5496 O 0 0 0 0 0 0 1.6511 2.0111 0.2526 C 0 0 0 0 0 0 2.2445 3.2941 0.2998 C 0 0 0 0 0 0 3.5638 3.1758 0.1351 N 0 0 0 0 0 0 3.8197 1.8378 -0.0115 N 0 0 0 0 0 0 2.6450 1.1158 0.0599 C 0 0 0 0 0 0 2.4517 -0.2530 -0.0419 N 0 0 0 0 0 0 5.2172 1.3286 -0.2096 C 0 0 1 0 0 0 5.1364 0.2434 -0.1404 H 0 0 0 0 0 0 5.7940 1.8380 -1.5427 C 0 0 1 0 0 0 5.0937 2.5341 -2.0100 H 0 0 0 0 0 0 7.0711 2.5374 -1.0998 C 0 0 2 0 0 0 7.9074 1.8358 -1.0640 H 0 0 0 0 0 0 6.7301 2.9819 0.3262 C 0 0 1 0 0 0 6.0912 3.8666 0.3082 H 0 0 0 0 0 0 6.0198 1.8491 0.8130 O 0 0 0 0 0 0 7.9506 3.1912 1.2317 C 0 0 0 0 0 0 7.5145 3.7514 2.4502 O 0 0 0 0 0 0 7.3552 3.5976 -1.9949 O 0 0 0 0 0 0 6.1513 0.8064 -2.4413 O 0 0 0 0 0 0 1.9056 -4.3296 -0.3826 H 0 0 0 0 0 0 2.5982 -2.9351 -1.2228 H 0 0 0 0 0 0 2.8073 -3.1086 0.5263 H 0 0 0 0 0 0 1.7890 4.2640 0.4389 H 0 0 0 0 0 0 8.4710 2.2499 1.4138 H 0 0 0 0 0 0 8.6622 3.8768 0.7710 H 0 0 0 0 0 0 6.7507 3.2601 2.7249 H 0 0 0 0 0 0 7.9758 4.1844 -1.5892 H 0 0 0 0 0 0 6.5829 1.2346 -3.1684 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 26 35 1 0 0 0 M END > ZINC01614195 > 14_R_22_11_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 17.3867 > 7.88962e-05 > 1 > 14_R_22_11_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 14_R_22_11_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > ZINC01614195-811 $$$$ ZINC01614195 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.8296 -2.4120 -1.5348 C 0 0 0 0 0 0 1.0897 -1.8991 -1.4352 S 0 0 0 0 0 0 1.1335 -0.2798 -0.5929 C 0 0 0 0 0 0 0.0681 0.4446 -0.3480 N 0 0 0 0 0 0 3.2540 -0.4387 -0.4538 H 0 0 0 0 0 0 0.1741 1.6915 0.3060 C 0 0 0 0 0 0 -0.7739 2.4285 0.5690 O 0 0 0 0 0 0 1.5577 2.1120 0.6908 C 0 0 0 0 0 0 2.0877 3.2521 1.3432 C 0 0 0 0 0 0 3.4174 3.1232 1.4462 N 0 0 0 0 0 0 3.7312 1.9247 0.8629 N 0 0 0 0 0 0 2.5867 1.3104 0.4072 C 0 0 0 0 0 0 2.4275 0.1038 -0.2362 N 0 0 0 0 0 0 5.1269 1.3952 0.8261 C 0 0 1 0 0 0 5.1226 0.5420 1.5056 H 0 0 0 0 0 0 5.4864 1.0710 -0.6328 C 0 0 1 0 0 0 4.7840 1.5605 -1.3128 H 0 0 0 0 0 0 6.8550 1.7107 -0.7595 C 0 0 2 0 0 0 7.6346 1.0714 -0.3391 H 0 0 0 0 0 0 6.6684 2.9550 0.1159 C 0 0 1 0 0 0 6.0119 3.6772 -0.3757 H 0 0 0 0 0 0 6.0171 2.3916 1.2460 O 0 0 0 0 0 0 7.9706 3.6045 0.5992 C 0 0 0 0 0 0 7.6487 4.8153 1.2454 O 0 0 0 0 0 0 7.0952 1.9688 -2.1298 O 0 0 0 0 0 0 5.5748 -0.3115 -0.9116 O 0 0 0 0 0 0 2.8947 -3.3845 -2.0224 H 0 0 0 0 0 0 3.4091 -1.7018 -2.1245 H 0 0 0 0 0 0 3.2692 -2.5046 -0.5414 H 0 0 0 0 0 0 1.5856 4.1262 1.7321 H 0 0 0 0 0 0 8.5131 2.9454 1.2786 H 0 0 0 0 0 0 8.6289 3.8267 -0.2410 H 0 0 0 0 0 0 6.9414 4.6334 1.8525 H 0 0 0 0 0 0 7.8470 2.5385 -2.2117 H 0 0 0 0 0 0 6.0808 -0.3716 -1.7148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 12 2 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 26 35 1 0 0 0 M END > ZINC01614195 > 14_R_22_11_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 19.5936 > 0.000151153 > 1 > 14_R_22_11_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 14_R_22_11_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > ZINC01614195-812 $$$$ ZINC01614195 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.3904 -2.9951 -0.5664 C 0 0 0 0 0 0 0.7714 -2.2889 -0.1424 S 0 0 0 0 0 0 1.1390 -0.5527 0.0227 C 0 0 0 0 0 0 0.0717 0.2249 0.1483 N 0 0 0 0 0 0 -0.6543 3.2561 0.5134 H 0 0 0 0 0 0 0.2367 1.5477 0.2776 C 0 0 0 0 0 0 -0.8609 2.3441 0.4054 O 0 0 0 0 0 0 1.5374 2.0772 0.2747 C 0 0 0 0 0 0 2.2077 3.3406 0.3709 C 0 0 0 0 0 0 3.5104 3.2020 0.2946 N 0 0 0 0 0 0 3.7378 1.8617 0.1623 N 0 0 0 0 0 0 2.5703 1.1248 0.1373 C 0 0 0 0 0 0 2.4229 -0.2156 0.0084 N 0 0 0 0 0 0 5.1292 1.3197 0.0280 C 0 0 1 0 0 0 5.0421 0.2526 0.2410 H 0 0 0 0 0 0 5.6873 1.6449 -1.3676 C 0 0 1 0 0 0 5.0072 2.3168 -1.8962 H 0 0 0 0 0 0 7.0048 2.3312 -1.0397 C 0 0 2 0 0 0 7.8074 1.5997 -0.9217 H 0 0 0 0 0 0 6.7067 2.9814 0.3150 C 0 0 1 0 0 0 6.1031 3.8810 0.1796 H 0 0 0 0 0 0 5.9525 1.9633 0.9632 O 0 0 0 0 0 0 7.9487 3.2634 1.1698 C 0 0 0 0 0 0 7.5529 3.9993 2.3061 O 0 0 0 0 0 0 7.3140 3.2496 -2.0724 O 0 0 0 0 0 0 5.9711 0.5021 -2.1453 O 0 0 0 0 0 0 2.2985 -4.0663 -0.7406 H 0 0 0 0 0 0 2.7842 -2.5291 -1.4699 H 0 0 0 0 0 0 3.1008 -2.8367 0.2451 H 0 0 0 0 0 0 1.7857 4.3288 0.4860 H 0 0 0 0 0 0 8.4387 2.3365 1.4714 H 0 0 0 0 0 0 8.6759 3.8539 0.6120 H 0 0 0 0 0 0 6.8151 3.5445 2.6913 H 0 0 0 0 0 0 8.0605 3.7681 -1.8109 H 0 0 0 0 0 0 6.4056 0.8146 -2.9276 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 12 2 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 26 35 1 0 0 0 M END > ZINC01614195 > 14_R_22_11_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > -73.6042 > 9.55269e-05 > 1 > 14_R_22_11_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 14_R_22_11_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > ZINC01614195-813 $$$$ ZINC01614360 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.6165 4.1270 0.0368 C 0 0 0 0 0 0 -1.3059 3.3546 0.0129 C 0 0 0 0 0 0 -1.3069 2.0582 0.0114 N 0 0 0 0 0 0 -0.0633 1.3940 -0.0112 C 0 0 0 0 0 0 1.1551 2.1154 -0.0149 C 0 0 0 0 0 0 2.3889 1.4314 -0.0271 C 0 0 0 0 0 0 2.4146 0.0209 -0.0321 C 0 0 0 0 0 0 1.2061 -0.7171 -0.0287 C 0 0 0 0 0 0 -0.0242 -0.0196 -0.0272 C 0 0 0 0 0 0 -1.1721 -0.7097 -0.0336 N 0 0 0 0 0 0 1.2098 -2.1271 -0.0250 N 0 0 0 0 0 0 2.3553 -2.7339 -0.0374 C 0 0 0 0 0 0 3.6083 -2.0825 -0.0397 N 0 0 0 0 0 0 3.7125 -0.7334 -0.0415 C 0 0 0 0 0 0 4.7972 -0.1441 -0.0455 O 0 0 0 0 0 0 4.7994 -2.8232 -0.0332 N 0 0 0 0 0 0 2.4229 -4.2539 -0.0466 C 0 0 0 0 0 0 1.0973 3.6155 -0.0094 C 0 0 0 0 0 0 2.1263 4.2975 -0.0131 O 0 0 0 0 0 0 -0.1432 4.1559 -0.0041 N 0 0 0 0 0 0 -0.2390 5.5551 -0.0175 N 0 0 0 0 0 0 -2.7272 4.7247 -0.8679 H 0 0 0 0 0 0 -3.4622 3.4411 0.0913 H 0 0 0 0 0 0 -2.6625 4.7830 0.9064 H 0 0 0 0 0 0 3.3163 1.9892 -0.0313 H 0 0 0 0 0 0 -2.0063 -0.2093 0.2343 H 0 0 0 0 0 0 -1.1190 -1.6854 0.2179 H 0 0 0 0 0 0 5.5319 -2.2116 -0.3958 H 0 0 0 0 0 0 5.0429 -3.0352 0.9318 H 0 0 0 0 0 0 1.4202 -4.6798 -0.0898 H 0 0 0 0 0 0 2.9735 -4.6105 -0.9175 H 0 0 0 0 0 0 2.9064 -4.6232 0.8577 H 0 0 0 0 0 0 0.6558 5.9173 0.3146 H 0 0 0 0 0 0 -0.3429 5.8627 -0.9819 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC01614360 > -19.1661 > 9.42648e-05 > 1 > ZINC01614360-814 $$$$ ZINC01615551 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.0692 0.0403 0.3944 C 0 0 0 0 0 0 -0.1025 1.3251 -0.0107 C 0 0 0 0 0 0 1.0660 2.1185 -0.4014 C 0 0 0 0 0 0 2.2869 1.4549 -0.3140 N 0 0 0 0 0 0 2.4592 0.1432 0.1011 C 0 0 0 0 0 0 1.3117 -0.5545 0.4513 N 0 0 0 0 0 0 3.5644 -0.3800 0.1542 O 0 0 0 0 0 0 1.0328 3.2789 -0.8068 O 0 0 0 0 0 0 -1.4594 1.9932 -0.0577 C 0 0 0 0 0 0 -1.8792 2.4480 1.6565 S 0 0 0 0 0 0 -2.2748 1.2197 2.3563 O 0 0 0 0 0 0 -0.8005 3.2793 2.2044 O 0 0 0 0 0 0 -3.3462 3.5113 1.4584 C 0 0 0 0 0 0 -3.9193 3.7244 2.8426 C 0 0 0 0 0 0 -3.3810 4.5969 3.7332 C 0 0 0 0 0 0 -3.8992 4.7712 4.9990 N 0 0 0 0 0 0 -5.0030 4.0484 5.4295 C 0 0 0 0 0 0 -5.5553 3.1576 4.5219 N 0 0 0 0 0 0 -5.0905 2.9328 3.2287 C 0 0 0 0 0 0 -5.6772 2.1326 2.5027 O 0 0 0 0 0 0 -5.4633 4.1973 6.5537 O 0 0 0 0 0 0 -0.7875 -0.5449 0.6987 H 0 0 0 0 0 0 1.4439 -1.5033 0.7732 H 0 0 0 0 0 0 3.1127 1.9737 -0.5649 H 0 0 0 0 0 0 -1.4397 2.8933 -0.6701 H 0 0 0 0 0 0 -2.2191 1.3130 -0.4347 H 0 0 0 0 0 0 -3.0372 4.4533 1.0121 H 0 0 0 0 0 0 -4.0600 3.0144 0.8033 H 0 0 0 0 0 0 -2.5075 5.1721 3.4593 H 0 0 0 0 0 0 -6.3529 2.6226 4.8246 H 0 0 0 0 0 0 -3.4870 5.4039 5.6707 H 0 0 0 0 0 0 1 22 1 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 8 2 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 23 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 29 1 0 0 0 15 16 1 0 0 0 16 31 1 0 0 0 16 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 30 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 M END > ZINC01615551 > -174.921 > 0.000192138 > 1 > ZINC01615551-815 $$$$ ZINC01616462 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 3.6488 0.5464 -0.1524 C 0 0 0 0 0 0 2.1845 0.6402 -0.0667 N 0 3 0 0 0 0 1.3304 -0.3884 0.0298 C 0 0 0 0 0 0 0.0193 -0.0244 0.0892 N 0 0 0 0 0 0 0.0465 1.3423 0.0389 C 0 0 0 0 0 0 1.3555 1.7420 -0.0554 C 0 0 0 0 0 0 1.6685 3.2012 -0.1191 C 0 0 0 0 0 0 2.8176 3.6230 -0.1932 O 0 0 0 0 0 0 0.5735 3.9918 -0.0813 N 0 0 0 0 0 0 0.7463 4.9838 -0.1245 H 0 0 0 0 0 0 -0.7442 3.5005 0.0166 C 0 0 0 0 0 0 -1.0367 2.2322 0.0801 N 0 0 0 0 0 0 -1.6972 4.4875 0.0425 N 0 0 0 0 0 0 -1.0784 -1.0321 0.1914 C 0 0 2 0 0 0 -1.9663 -0.5585 -0.2332 H 0 0 0 0 0 0 -1.1778 -1.4873 1.6517 C 0 0 2 0 0 0 -0.9502 -0.6537 2.3193 H 0 0 0 0 0 0 -0.1251 -2.6081 1.7286 C 0 0 2 0 0 0 0.6534 -2.3784 2.4585 H 0 0 0 0 0 0 0.4465 -2.7197 0.2970 C 0 0 2 0 0 0 0.6541 -3.7550 0.0210 H 0 0 0 0 0 0 1.7024 -1.8425 0.0551 C 0 0 0 0 0 0 -0.6138 -2.1626 -0.4859 O 0 0 0 0 0 0 -0.7299 -3.8313 2.1000 O 0 0 0 0 0 0 -2.4672 -1.9704 1.9699 O 0 0 0 0 0 0 4.0319 1.3524 -0.7799 H 0 0 0 0 0 0 4.0748 0.6376 0.8475 H 0 0 0 0 0 0 3.9475 -0.4047 -0.5937 H 0 0 0 0 0 0 -1.5388 5.4838 -0.0075 H 0 0 0 0 0 0 -2.6838 4.2711 0.1101 H 0 0 0 0 0 0 2.1385 -2.0717 -0.9180 H 0 0 0 0 0 0 2.4647 -2.0004 0.8192 H 0 0 0 0 0 0 -1.2882 -3.6647 2.8510 H 0 0 0 0 0 0 -2.5899 -2.7743 1.4745 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 25 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 M CHG 1 2 1 M END > ZINC01616462 > 14_S_23_4_16_15 > 16_S_25_14_18_17 > 18_S_24_16_20_19 > 20_S_23_18_22_21 > 36.0195 > 0.00013028 > 1 > 14_S_23_4_16_15 > 16_S_25_14_18_17 > 18_S_24_16_20_19 > 20_S_23_18_22_21 > 14_S_23_4_16_15 > 16_S_25_14_18_17 > 18_S_24_16_20_19 > 20_S_23_18_22_21 > ZINC01616462-816 $$$$ ZINC01616462 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 3.6364 0.5683 -0.1510 C 0 0 0 0 0 0 2.1699 0.6534 -0.0756 N 0 3 0 0 0 0 1.3137 -0.3752 0.0188 C 0 0 0 0 0 0 -0.0006 -0.0107 0.0686 N 0 0 0 0 0 0 0.0377 1.3559 0.0088 C 0 0 0 0 0 0 1.3417 1.7557 -0.0749 C 0 0 0 0 0 0 1.6567 3.2199 -0.1358 C 0 0 0 0 0 0 2.8305 3.5654 -0.1971 O 0 0 0 0 0 0 0.5558 4.0921 -0.1074 N 0 0 0 0 0 0 -1.9138 1.9401 0.0947 H 0 0 0 0 0 0 -0.6532 3.6219 -0.0294 C 0 0 0 0 0 0 -0.9572 2.2636 0.0341 N 0 0 0 0 0 0 -1.7231 4.4747 -0.0027 N 0 0 0 0 0 0 -1.0861 -1.0261 0.1773 C 0 0 2 0 0 0 -1.9862 -0.5654 -0.2330 H 0 0 0 0 0 0 -1.1574 -1.4870 1.6381 C 0 0 2 0 0 0 -0.8612 -0.6754 2.3060 H 0 0 0 0 0 0 -0.1682 -2.6656 1.6749 C 0 0 2 0 0 0 0.6058 -2.5309 2.4329 H 0 0 0 0 0 0 0.4294 -2.7208 0.2508 C 0 0 2 0 0 0 0.6448 -3.7456 -0.0573 H 0 0 0 0 0 0 1.6870 -1.8313 0.0530 C 0 0 0 0 0 0 -0.6243 -2.1408 -0.5225 O 0 0 0 0 0 0 -0.8536 -3.8753 1.9471 O 0 0 0 0 0 0 -2.4585 -1.8939 1.9891 O 0 0 0 0 0 0 4.0000 1.2621 -0.9111 H 0 0 0 0 0 0 4.0630 0.8476 0.8136 H 0 0 0 0 0 0 3.9593 -0.4381 -0.4169 H 0 0 0 0 0 0 -1.5714 5.4761 -0.0471 H 0 0 0 0 0 0 -2.7058 4.2530 0.0516 H 0 0 0 0 0 0 2.1549 -2.0553 -0.9068 H 0 0 0 0 0 0 2.4274 -1.9898 0.8384 H 0 0 0 0 0 0 -1.1609 -3.8632 2.8457 H 0 0 0 0 0 0 -2.5528 -2.7838 1.6561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 25 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 M CHG 1 2 1 M END > ZINC01616462 > 14_S_23_4_16_15 > 16_S_25_14_18_17 > 18_S_24_16_20_19 > 20_S_23_18_22_21 > 17.864 > 8.30118e-05 > 1 > 14_S_23_4_16_15 > 16_S_25_14_18_17 > 18_S_24_16_20_19 > 20_S_23_18_22_21 > 14_S_23_4_16_15 > 16_S_25_14_18_17 > 18_S_24_16_20_19 > 20_S_23_18_22_21 > ZINC01616462-817 $$$$ ZINC01616462 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 3.6804 0.5251 -0.0781 C 0 0 0 0 0 0 2.2143 0.5183 0.0011 N 0 3 0 0 0 0 1.3571 -0.5034 0.1053 C 0 0 0 0 0 0 0.0766 -0.0899 0.1386 N 0 0 0 0 0 0 0.1137 1.2573 0.0559 C 0 0 0 0 0 0 1.4484 1.7066 -0.0337 C 0 0 0 0 0 0 1.6855 3.0714 -0.1275 C 0 0 0 0 0 0 2.9568 3.5475 -0.2151 O 0 0 0 0 0 0 0.6702 3.9490 -0.1284 N 0 0 0 0 0 0 2.9718 4.4932 -0.2808 H 0 0 0 0 0 0 -0.5568 3.4530 -0.0372 C 0 0 0 0 0 0 -0.8959 2.1752 0.0562 N 0 0 0 0 0 0 -1.5759 4.3480 -0.0322 N 0 0 0 0 0 0 -1.0748 -1.0232 0.2479 C 0 0 2 0 0 0 -1.9348 -0.5110 -0.1906 H 0 0 0 0 0 0 -1.2011 -1.4492 1.7144 C 0 0 2 0 0 0 -0.9300 -0.6221 2.3738 H 0 0 0 0 0 0 -0.2159 -2.6301 1.8149 C 0 0 2 0 0 0 0.5605 -2.4444 2.5593 H 0 0 0 0 0 0 0.3747 -2.7827 0.3943 C 0 0 2 0 0 0 0.5384 -3.8295 0.1323 H 0 0 0 0 0 0 1.6771 -1.9654 0.1642 C 0 0 0 0 0 0 -0.6556 -2.1868 -0.4050 O 0 0 0 0 0 0 -0.8977 -3.8145 2.1779 O 0 0 0 0 0 0 -2.5161 -1.8458 2.0295 O 0 0 0 0 0 0 3.9921 1.0073 -1.0062 H 0 0 0 0 0 0 4.0884 1.0774 0.7699 H 0 0 0 0 0 0 4.0672 -0.4944 -0.0609 H 0 0 0 0 0 0 -1.3854 5.3350 -0.1260 H 0 0 0 0 0 0 -2.5340 4.0335 0.0096 H 0 0 0 0 0 0 2.1280 -2.2261 -0.7941 H 0 0 0 0 0 0 2.4149 -2.1356 0.9492 H 0 0 0 0 0 0 -1.4406 -3.6219 2.9340 H 0 0 0 0 0 0 -2.6829 -2.6523 1.5510 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 9 2 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 25 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 M CHG 1 2 1 M END > ZINC01616462 > 14_S_23_4_16_15 > 16_S_25_14_18_17 > 18_S_24_16_20_19 > 20_S_23_18_22_21 > -41.652 > 6.16438e-05 > 1 > 14_S_23_4_16_15 > 16_S_25_14_18_17 > 18_S_24_16_20_19 > 20_S_23_18_22_21 > 14_S_23_4_16_15 > 16_S_25_14_18_17 > 18_S_24_16_20_19 > 20_S_23_18_22_21 > ZINC01616462-818 $$$$ ZINC01617063 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 6.6141 1.3449 -1.9292 C 0 0 0 0 0 0 5.2618 1.8213 -1.3796 C 0 0 2 0 0 0 5.3119 2.3604 0.0662 C 0 0 2 0 0 0 6.0012 1.7458 0.6496 H 0 0 0 0 0 0 3.9893 2.1292 0.5367 O 0 0 0 0 0 0 3.6067 0.8719 0.0960 C 0 0 2 0 0 0 3.9178 0.0947 0.7988 H 0 0 0 0 0 0 4.2021 0.7086 -1.3188 C 0 0 1 0 0 0 4.6396 -0.2896 -1.3793 H 0 0 0 0 0 0 3.2337 0.8660 -2.3579 O 0 0 0 0 0 0 2.1162 0.8204 0.0676 N 0 0 0 0 0 0 1.2055 1.8534 0.1486 C 0 0 0 0 0 0 -0.0513 1.4893 0.1021 N 0 0 0 0 0 0 0.0091 0.1046 0.0048 C 0 0 0 0 0 0 1.3612 -0.3237 -0.0164 C 0 0 0 0 0 0 1.8061 -1.6058 -0.1227 N 0 0 0 0 0 0 0.7838 -2.4667 -0.1955 C 0 0 0 0 0 0 -0.5293 -2.2071 -0.1826 N 0 0 0 0 0 0 -0.9530 -0.9296 -0.0832 C 0 0 0 0 0 0 -2.2681 -0.7001 -0.0786 N 0 0 0 0 0 0 5.6795 3.8470 0.2120 C 0 0 0 0 0 0 6.0903 4.1125 1.5417 O 0 0 0 0 0 0 4.7816 2.8010 -2.2802 O 0 0 0 0 0 0 7.0472 0.5668 -1.3003 H 0 0 0 0 0 0 6.5087 0.9367 -2.9351 H 0 0 0 0 0 0 7.3304 2.1655 -1.9788 H 0 0 0 0 0 0 2.4040 0.6184 -1.9621 H 0 0 0 0 0 0 1.5096 2.8893 0.2409 H 0 0 0 0 0 0 1.0502 -3.5119 -0.2778 H 0 0 0 0 0 0 -2.5852 0.2552 -0.0012 H 0 0 0 0 0 0 -2.9102 -1.4727 -0.1418 H 0 0 0 0 0 0 6.5054 4.0952 -0.4559 H 0 0 0 0 0 0 4.8385 4.4825 -0.0691 H 0 0 0 0 0 0 6.1977 5.0466 1.6427 H 0 0 0 0 0 0 4.0359 2.3517 -2.6860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 21 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 27 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC01617063 > 2_S_23_8_3_1 > 3_R_5_2_21_4 > 6_R_5_11_8_7 > 8_S_10_6_2_9 > 16.5235 > 8.46449e-05 > 1 > 2_S_23_8_3_1 > 3_R_5_2_21_4 > 6_R_5_11_8_7 > 8_S_10_6_2_9 > 2_S_23_8_3_1 > 3_R_5_2_21_4 > 6_R_5_11_8_7 > 8_S_10_6_2_9 > ZINC01617063-819 $$$$ ZINC01617064 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.0977 2.4419 -4.0763 C 0 0 0 0 0 0 0.0462 1.4520 -3.0780 S 0 0 0 0 0 0 -0.7077 1.6615 -1.4394 C 0 0 0 0 0 0 0.0510 0.8915 -0.3412 C 0 0 2 0 0 0 0.1387 -0.1466 -0.6655 H 0 0 0 0 0 0 -0.7128 0.9324 1.0010 C 0 0 0 0 0 0 0.2746 1.3880 2.0884 C 0 0 2 0 0 0 -0.2356 2.0499 2.7916 H 0 0 0 0 0 0 1.3707 2.1466 1.3252 C 0 0 1 0 0 0 2.3216 2.1477 1.8617 H 0 0 0 0 0 0 1.4547 1.4752 -0.0579 C 0 0 1 0 0 0 1.7752 2.1737 -0.8329 H 0 0 0 0 0 0 2.4014 0.4249 -0.0176 O 0 0 0 0 0 0 0.9649 3.4891 1.1486 O 0 0 0 0 0 0 0.8262 0.2882 2.8749 N 0 0 0 0 0 0 1.1566 -0.9879 2.4568 C 0 0 0 0 0 0 1.6601 -1.7717 3.3744 N 0 0 0 0 0 0 1.7112 -0.9589 4.4973 C 0 0 0 0 0 0 1.2071 0.3360 4.2046 C 0 0 0 0 0 0 1.1285 1.3865 5.0710 N 0 0 0 0 0 0 1.5853 1.0553 6.2824 C 0 0 0 0 0 0 2.0794 -0.1175 6.6958 N 0 0 0 0 0 0 2.1564 -1.1462 5.8269 C 0 0 0 0 0 0 2.6590 -2.3026 6.2659 N 0 0 0 0 0 0 -0.7889 2.4311 -5.1217 H 0 0 0 0 0 0 -2.1089 2.0395 -4.0124 H 0 0 0 0 0 0 -1.1109 3.4761 -3.7318 H 0 0 0 0 0 0 -1.7366 1.3047 -1.4960 H 0 0 0 0 0 0 -0.7517 2.7243 -1.1964 H 0 0 0 0 0 0 -1.5140 1.6709 0.9467 H 0 0 0 0 0 0 -1.1937 -0.0176 1.2349 H 0 0 0 0 0 0 3.2697 0.7995 0.0038 H 0 0 0 0 0 0 1.6965 3.9841 0.8128 H 0 0 0 0 0 0 1.0170 -1.3254 1.4383 H 0 0 0 0 0 0 1.5505 1.8382 7.0280 H 0 0 0 0 0 0 2.9583 -2.3844 7.2234 H 0 0 0 0 0 0 2.7181 -3.0739 5.6173 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 15 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC01617064 > 4_R_3_11_6_5 > 7_R_15_9_6_8 > 9_S_14_11_7_10 > 11_S_13_9_4_12 > 10.0632 > 5.42443e-05 > 1 > 4_R_3_11_6_5 > 7_R_15_9_6_8 > 9_S_14_11_7_10 > 11_S_13_9_4_12 > 4_R_3_11_6_5 > 7_R_15_9_6_8 > 9_S_14_11_7_10 > 11_S_13_9_4_12 > ZINC01617064-820 $$$$ ZINC01617092 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.2570 -0.6610 1.1203 C 0 0 0 0 0 0 -3.2335 -2.0310 1.4377 C 0 0 0 0 0 0 -2.0235 -2.7493 1.3524 C 0 0 0 0 0 0 -0.8261 -2.1037 0.9530 C 0 0 0 0 0 0 -0.8554 -0.7224 0.6420 C 0 0 0 0 0 0 -2.0741 -0.0097 0.7236 C 0 0 0 0 0 0 0.3005 -0.1369 0.2707 N 0 0 0 0 0 0 0.3884 1.1497 -0.3889 C 0 0 1 0 0 0 -0.1139 1.9062 0.2183 H 0 0 0 0 0 0 1.8475 1.5196 -0.6098 C 0 0 1 0 0 0 2.3947 0.6528 -0.9866 H 0 0 0 0 0 0 1.7196 2.5792 -1.6922 C 0 0 1 0 0 0 2.6167 2.6375 -2.3097 H 0 0 0 0 0 0 0.4907 2.1041 -2.4964 C 0 0 1 0 0 0 0.8476 1.5588 -3.3715 H 0 0 0 0 0 0 -0.1816 1.1632 -1.6515 O 0 0 0 0 0 0 -0.4737 3.2208 -2.9366 C 0 0 0 0 0 0 -1.2789 2.7846 -4.0179 O 0 0 0 0 0 0 1.5429 3.8152 -1.0228 O 0 0 0 0 0 0 2.4299 2.0500 0.5691 O 0 0 0 0 0 0 0.3889 -2.8199 0.8571 N 0 0 0 0 0 0 0.3825 -4.0863 1.1437 C 0 0 0 0 0 0 -0.7592 -4.7809 1.5457 N 0 0 0 0 0 0 -0.7021 -5.7631 1.7559 H 0 0 0 0 0 0 -1.9644 -4.2119 1.6755 C 0 0 0 0 0 0 -2.9520 -4.8483 2.0357 O 0 0 0 0 0 0 -4.1835 -0.1084 1.1761 H 0 0 0 0 0 0 -4.1424 -2.5325 1.7406 H 0 0 0 0 0 0 -2.1246 1.0392 0.4752 H 0 0 0 0 0 0 1.0144 -0.8168 0.0474 H 0 0 0 0 0 0 -1.0920 3.5464 -2.0993 H 0 0 0 0 0 0 0.0918 4.0904 -3.2744 H 0 0 0 0 0 0 -1.9461 3.4343 -4.1768 H 0 0 0 0 0 0 1.9654 3.6506 -0.1798 H 0 0 0 0 0 0 2.1892 1.4558 1.2688 H 0 0 0 0 0 0 1.2782 -4.7073 1.0916 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC01617092 > 8_R_16_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > -11.1322 > 0.000191307 > 1 > 8_R_16_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > 8_R_16_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > ZINC01617092-821 $$$$ ZINC01617783 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.3356 2.0372 0.1357 C 0 0 0 0 0 0 -0.3512 2.3815 1.7790 S 0 0 0 0 0 0 0.5748 1.1893 2.7812 C 0 0 0 0 0 0 0.2546 1.3294 4.1317 N 0 0 0 0 0 0 -0.4257 2.0169 4.4079 H 0 0 0 0 0 0 0.8078 0.5941 5.1135 C 0 0 0 0 0 0 0.4832 0.7422 6.2906 O 0 0 0 0 0 0 1.8001 -0.3850 4.6592 C 0 0 0 0 0 0 2.0610 -0.5078 3.3407 C 0 0 0 0 0 0 1.4378 0.3022 2.3909 N 0 0 0 0 0 0 3.0113 -1.3790 2.8376 N 0 0 0 0 0 0 3.2395 -1.7628 1.4585 C 0 0 1 0 0 0 2.3156 -1.5823 0.9037 H 0 0 0 0 0 0 4.4106 -0.9290 0.8842 C 0 0 1 0 0 0 5.2932 -1.0706 1.5102 H 0 0 0 0 0 0 4.6746 -1.3943 -0.5632 C 0 0 2 0 0 0 3.8339 -1.1222 -1.2043 H 0 0 0 0 0 0 4.8911 -2.9106 -0.5946 C 0 0 1 0 0 0 5.7886 -3.1715 -0.0296 H 0 0 0 0 0 0 3.6777 -3.6056 0.0419 C 0 0 0 0 0 0 3.5232 -3.1269 1.3735 O 0 0 0 0 0 0 5.0632 -3.3110 -1.9442 O 0 0 0 0 0 0 5.8637 -0.8412 -1.0900 O 0 0 0 0 0 0 4.0307 0.4307 0.8659 O 0 0 0 0 0 0 2.4017 -1.1576 5.6258 N 0 0 0 0 0 0 0.1431 1.0026 -0.1489 H 0 0 0 0 0 0 1.4142 2.2000 0.1312 H 0 0 0 0 0 0 -0.1163 2.6920 -0.6087 H 0 0 0 0 0 0 3.7728 -1.5801 3.4708 H 0 0 0 0 0 0 2.7673 -3.4244 -0.5325 H 0 0 0 0 0 0 3.8286 -4.6849 0.0725 H 0 0 0 0 0 0 5.2677 -4.2347 -1.9584 H 0 0 0 0 0 0 6.0151 -1.3205 -1.8945 H 0 0 0 0 0 0 3.3847 0.5277 1.5590 H 0 0 0 0 0 0 1.9947 -0.9922 6.5400 H 0 0 0 0 0 0 2.4867 -2.1383 5.4093 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 25 36 1 0 0 0 M END > ZINC01617783 > 12_R_21_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_R_22_16_20_19 > -37.1474 > 0.000138497 > 1 > 12_R_21_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_R_22_16_20_19 > 12_R_21_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_R_22_16_20_19 > ZINC01617783-822 $$$$ ZINC01617783 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.8645 2.2225 0.2838 C 0 0 0 0 0 0 -0.1802 2.5029 1.7396 S 0 0 0 0 0 0 0.4435 1.3274 2.9914 C 0 0 0 0 0 0 -0.0149 1.2662 4.2046 N 0 0 0 0 0 0 1.9538 0.6672 1.6453 H 0 0 0 0 0 0 0.5220 0.3477 5.1119 C 0 0 0 0 0 0 0.1154 0.2777 6.2723 O 0 0 0 0 0 0 1.5842 -0.5489 4.6189 C 0 0 0 0 0 0 2.0018 -0.4636 3.3393 C 0 0 0 0 0 0 1.4513 0.4964 2.5142 N 0 0 0 0 0 0 2.9974 -1.3192 2.9074 N 0 0 0 0 0 0 3.2025 -1.7834 1.5546 C 0 0 1 0 0 0 2.2227 -1.8235 1.0729 H 0 0 0 0 0 0 4.1623 -0.8313 0.8017 C 0 0 1 0 0 0 5.0974 -0.7302 1.3560 H 0 0 0 0 0 0 4.3995 -1.4080 -0.5981 C 0 0 2 0 0 0 3.4632 -1.4421 -1.1607 H 0 0 0 0 0 0 4.9756 -2.8167 -0.4841 C 0 0 1 0 0 0 5.9300 -2.8004 0.0464 H 0 0 0 0 0 0 3.9598 -3.6707 0.2952 C 0 0 0 0 0 0 3.7332 -3.0790 1.5729 O 0 0 0 0 0 0 5.1782 -3.3037 -1.7985 O 0 0 0 0 0 0 5.3192 -0.5950 -1.2980 O 0 0 0 0 0 0 3.5868 0.4324 0.5430 O 0 0 0 0 0 0 2.0824 -1.4875 5.4991 N 0 0 0 0 0 0 0.8100 1.1853 -0.0471 H 0 0 0 0 0 0 1.8991 2.4831 0.5049 H 0 0 0 0 0 0 0.5268 2.8567 -0.5354 H 0 0 0 0 0 0 3.7686 -1.4399 3.5483 H 0 0 0 0 0 0 3.0152 -3.7568 -0.2450 H 0 0 0 0 0 0 4.3404 -4.6823 0.4385 H 0 0 0 0 0 0 5.5388 -4.1777 -1.7447 H 0 0 0 0 0 0 5.6032 -1.1339 -2.0295 H 0 0 0 0 0 0 4.1531 0.7915 -0.1362 H 0 0 0 0 0 0 1.5609 -1.5508 6.3634 H 0 0 0 0 0 0 2.2930 -2.3862 5.0937 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 25 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 25 36 1 0 0 0 M END > ZINC01617783 > 12_R_21_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_R_22_16_20_19 > -15.9922 > 0.000132813 > 1 > 12_R_21_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_R_22_16_20_19 > 12_R_21_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_R_22_16_20_19 > ZINC01617783-823 $$$$ ZINC01617783 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.1330 1.3500 0.0482 C 0 0 0 0 0 0 -0.9941 1.6171 1.6244 S 0 0 0 0 0 0 0.1370 0.9012 2.8013 C 0 0 0 0 0 0 -0.2532 0.9571 4.0649 N 0 0 0 0 0 0 1.1463 0.2246 6.6575 H 0 0 0 0 0 0 0.5859 0.4294 4.9549 C 0 0 0 0 0 0 0.3150 0.4839 6.2809 O 0 0 0 0 0 0 1.8030 -0.1673 4.5961 C 0 0 0 0 0 0 2.0908 -0.1693 3.2152 C 0 0 0 0 0 0 1.2619 0.3801 2.3216 N 0 0 0 0 0 0 3.2347 -0.7345 2.7863 N 0 0 0 0 0 0 3.4762 -1.1312 1.4106 C 0 0 1 0 0 0 3.0287 -0.3802 0.7533 H 0 0 0 0 0 0 5.0005 -1.2121 1.1875 C 0 0 1 0 0 0 5.4258 -1.9456 1.8750 H 0 0 0 0 0 0 5.2517 -1.6289 -0.2767 C 0 0 2 0 0 0 4.9239 -0.8389 -0.9552 H 0 0 0 0 0 0 4.5041 -2.9339 -0.5774 C 0 0 1 0 0 0 4.9172 -3.7464 0.0242 H 0 0 0 0 0 0 3.0156 -2.7637 -0.2290 C 0 0 0 0 0 0 2.9038 -2.3739 1.1372 O 0 0 0 0 0 0 4.6792 -3.2420 -1.9499 O 0 0 0 0 0 0 6.6146 -1.9188 -0.5121 O 0 0 0 0 0 0 5.5569 0.0608 1.4322 O 0 0 0 0 0 0 2.6108 -0.6971 5.5455 N 0 0 0 0 0 0 0.0299 0.2855 -0.1211 H 0 0 0 0 0 0 0.8331 1.8549 0.0519 H 0 0 0 0 0 0 -0.7268 1.7451 -0.7751 H 0 0 0 0 0 0 3.7478 -1.2373 3.4883 H 0 0 0 0 0 0 2.5382 -2.0216 -0.8719 H 0 0 0 0 0 0 2.4806 -3.7028 -0.3719 H 0 0 0 0 0 0 4.2774 -4.0809 -2.1234 H 0 0 0 0 0 0 6.6343 -2.3030 -1.3792 H 0 0 0 0 0 0 5.0544 0.4453 2.1347 H 0 0 0 0 0 0 2.2152 -1.4749 6.0630 H 0 0 0 0 0 0 3.5724 -0.8759 5.2951 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 25 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 25 36 1 0 0 0 M END > ZINC01617783 > 12_R_21_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_R_22_16_20_19 > -119.955 > 5.97098e-05 > 1 > 12_R_21_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_R_22_16_20_19 > 12_R_21_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_R_22_16_20_19 > ZINC01617783-824 $$$$ ZINC01617786 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.5825 4.4949 -0.3348 C 0 0 0 0 0 0 0.9163 3.7794 -0.3395 S 0 0 0 0 0 0 1.2934 2.0138 -0.1645 C 0 0 0 0 0 0 0.0793 1.2948 -0.1492 N 0 0 0 0 0 0 -0.7896 1.7937 -0.2306 H 0 0 0 0 0 0 -0.0158 -0.0450 -0.0306 C 0 0 0 0 0 0 -1.0951 -0.6318 -0.0222 O 0 0 0 0 0 0 1.3089 -0.7072 0.0856 C 0 0 0 0 0 0 2.4197 0.0930 0.0555 C 0 0 0 0 0 0 2.4790 1.4675 -0.0664 N 0 0 0 0 0 0 3.5151 -0.7560 0.1794 N 0 0 0 0 0 0 2.9871 -1.9909 0.2863 C 0 0 0 0 0 0 1.6561 -2.0453 0.2313 N 0 0 0 0 0 0 4.9228 -0.3855 0.1992 C 0 0 1 0 0 0 5.0015 0.5975 -0.2684 H 0 0 0 0 0 0 5.5076 -0.3606 1.6272 C 0 0 2 0 0 0 5.0035 0.4346 2.1798 H 0 0 0 0 0 0 7.0170 -0.0574 1.5678 C 0 0 2 0 0 0 7.1679 0.9989 1.3384 H 0 0 0 0 0 0 7.7543 -0.9256 0.5338 C 0 0 2 0 0 0 8.7635 -0.5411 0.3763 H 0 0 0 0 0 0 7.0040 -0.9669 -0.8074 C 0 0 0 0 0 0 5.6382 -1.3028 -0.5814 O 0 0 0 0 0 0 7.8725 -2.2429 1.0423 O 0 0 0 0 0 0 7.5956 -0.3745 2.8194 O 0 0 0 0 0 0 5.2889 -1.5637 2.3408 O 0 0 0 0 0 0 3.1696 4.0999 -1.1643 H 0 0 0 0 0 0 2.5273 5.5786 -0.4352 H 0 0 0 0 0 0 3.0960 4.2596 0.5978 H 0 0 0 0 0 0 3.6025 -2.8710 0.4057 H 0 0 0 0 0 0 7.4529 -1.7005 -1.4783 H 0 0 0 0 0 0 7.0662 -0.0012 -1.3116 H 0 0 0 0 0 0 6.9807 -2.5799 1.0862 H 0 0 0 0 0 0 8.0000 -1.2269 2.6602 H 0 0 0 0 0 0 5.8037 -1.4714 3.1355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 26 35 1 0 0 0 M END > ZINC01617786 > 14_R_23_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_24_18_22_21 > 17.9081 > 7.88562e-05 > 1 > 14_R_23_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_24_18_22_21 > 14_R_23_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_24_18_22_21 > ZINC01617786-825 $$$$ ZINC01617786 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.8330 4.2519 -0.4245 C 0 0 0 0 0 0 1.0672 3.8321 -0.4729 S 0 0 0 0 0 0 1.0109 2.0210 -0.2524 C 0 0 0 0 0 0 -0.0982 1.3294 -0.2298 N 0 0 0 0 0 0 3.1079 2.0215 -0.1507 H 0 0 0 0 0 0 -0.0780 -0.0705 -0.0579 C 0 0 0 0 0 0 -1.0959 -0.7599 -0.0319 O 0 0 0 0 0 0 1.2695 -0.7097 0.0970 C 0 0 0 0 0 0 2.3699 0.0870 0.0630 C 0 0 0 0 0 0 2.2782 1.4570 -0.1111 N 0 0 0 0 0 0 3.4936 -0.7107 0.2275 N 0 0 0 0 0 0 2.9829 -1.9537 0.3499 C 0 0 0 0 0 0 1.6506 -2.0360 0.2799 N 0 0 0 0 0 0 4.8927 -0.3056 0.2595 C 0 0 1 0 0 0 4.9475 0.7051 -0.1454 H 0 0 0 0 0 0 5.4976 -0.3620 1.6807 C 0 0 2 0 0 0 4.9948 0.3917 2.2897 H 0 0 0 0 0 0 7.0047 -0.0435 1.6261 C 0 0 2 0 0 0 7.1465 1.0264 1.4634 H 0 0 0 0 0 0 7.7400 -0.8364 0.5328 C 0 0 2 0 0 0 8.7443 -0.4329 0.3921 H 0 0 0 0 0 0 6.9776 -0.7946 -0.8013 C 0 0 0 0 0 0 5.6150 -1.1537 -0.5883 O 0 0 0 0 0 0 7.8771 -2.1821 0.9538 O 0 0 0 0 0 0 7.5950 -0.4315 2.8508 O 0 0 0 0 0 0 5.2960 -1.6061 2.3216 O 0 0 0 0 0 0 3.3721 3.7589 -1.2336 H 0 0 0 0 0 0 2.9516 5.3283 -0.5497 H 0 0 0 0 0 0 3.2720 3.9755 0.5343 H 0 0 0 0 0 0 3.6106 -2.8212 0.4943 H 0 0 0 0 0 0 7.4257 -1.4789 -1.5230 H 0 0 0 0 0 0 7.0294 0.2027 -1.2408 H 0 0 0 0 0 0 6.9926 -2.5382 0.9811 H 0 0 0 0 0 0 8.0175 -1.2632 2.6378 H 0 0 0 0 0 0 5.8278 -1.5652 3.1104 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 26 35 1 0 0 0 M END > ZINC01617786 > 14_R_23_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_24_18_22_21 > 30.2429 > 0.000105782 > 1 > 14_R_23_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_24_18_22_21 > 14_R_23_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_24_18_22_21 > ZINC01617786-826 $$$$ ZINC01617786 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.7244 4.3002 0.0689 C 0 0 0 0 0 0 1.0485 3.7061 -0.2978 S 0 0 0 0 0 0 1.2246 1.9380 -0.1738 C 0 0 0 0 0 0 0.0687 1.2752 -0.1232 N 0 0 0 0 0 0 -0.8329 -1.7050 0.0967 H 0 0 0 0 0 0 0.0862 -0.0683 -0.0331 C 0 0 0 0 0 0 -1.0659 -0.7889 0.0277 O 0 0 0 0 0 0 1.3235 -0.7318 -0.0002 C 0 0 0 0 0 0 2.4648 0.1074 -0.0681 C 0 0 0 0 0 0 2.4751 1.4651 -0.1553 N 0 0 0 0 0 0 3.5448 -0.7593 -0.0286 N 0 0 0 0 0 0 2.9952 -1.9876 0.0866 C 0 0 0 0 0 0 1.6609 -2.0693 0.0921 N 0 0 0 0 0 0 4.9486 -0.4012 -0.0464 C 0 0 1 0 0 0 5.0590 0.4673 -0.7007 H 0 0 0 0 0 0 5.4574 -0.0969 1.3798 C 0 0 2 0 0 0 4.9800 0.8265 1.7139 H 0 0 0 0 0 0 6.9848 0.1064 1.3769 C 0 0 2 0 0 0 7.2195 1.0867 0.9583 H 0 0 0 0 0 0 7.7255 -0.9845 0.5877 C 0 0 2 0 0 0 8.7654 -0.6907 0.4336 H 0 0 0 0 0 0 7.0586 -1.2461 -0.7716 C 0 0 0 0 0 0 5.6658 -1.4780 -0.5821 O 0 0 0 0 0 0 7.7273 -2.1803 1.3478 O 0 0 0 0 0 0 7.4600 0.0164 2.7077 O 0 0 0 0 0 0 5.0976 -1.1028 2.3098 O 0 0 0 0 0 0 3.4272 3.9563 -0.6898 H 0 0 0 0 0 0 2.7389 5.3894 0.0832 H 0 0 0 0 0 0 3.0517 3.9366 1.0430 H 0 0 0 0 0 0 3.6150 -2.8703 0.1687 H 0 0 0 0 0 0 7.5080 -2.1109 -1.2613 H 0 0 0 0 0 0 7.2021 -0.3958 -1.4404 H 0 0 0 0 0 0 6.8171 -2.4576 1.4069 H 0 0 0 0 0 0 7.8377 -0.8613 2.7512 H 0 0 0 0 0 0 5.5706 -0.8755 3.1035 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 26 35 1 0 0 0 M END > ZINC01617786 > 14_R_23_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_24_18_22_21 > -53.2087 > 6.43508e-05 > 1 > 14_R_23_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_24_18_22_21 > 14_R_23_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_24_18_22_21 > ZINC01617786-827 $$$$ ZINC01617787 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.1610 -1.4602 5.0242 C 0 0 0 0 0 0 -0.2069 0.3146 4.9494 S 0 0 0 0 0 0 0.1863 0.6605 3.2139 C 0 0 0 0 0 0 -0.1121 2.0116 2.9361 N 0 0 0 0 0 0 -0.4725 2.5946 3.6709 H 0 0 0 0 0 0 0.0466 2.5950 1.7309 C 0 0 0 0 0 0 -0.2163 3.7781 1.5273 O 0 0 0 0 0 0 0.5609 1.6571 0.6982 C 0 0 0 0 0 0 0.8169 0.3703 1.0853 C 0 0 0 0 0 0 0.6726 -0.1806 2.3407 N 0 0 0 0 0 0 1.2271 -0.3189 -0.0539 N 0 0 0 0 0 0 1.2402 0.6239 -1.0220 C 0 0 0 0 0 0 0.8385 1.8363 -0.6517 N 0 0 0 0 0 0 1.5929 -1.7399 -0.1381 C 0 0 2 0 0 0 2.5073 -1.8458 0.4467 H 0 0 0 0 0 0 1.8210 -2.2746 -1.5785 C 0 0 2 0 0 0 2.4547 -1.5737 -2.1221 H 0 0 0 0 0 0 0.4854 -2.4702 -2.3156 C 0 0 2 0 0 0 0.0442 -1.4972 -2.5396 H 0 0 0 0 0 0 -0.4921 -3.2925 -1.4677 C 0 0 1 0 0 0 -0.0881 -4.2900 -1.2838 H 0 0 0 0 0 0 -0.6888 -2.5797 -0.1132 C 0 0 2 0 0 0 -1.1063 -1.5837 -0.2720 H 0 0 0 0 0 0 0.6017 -2.5133 0.4982 O 0 0 0 0 0 0 -1.5964 -3.3665 0.8510 C 0 0 0 0 0 0 -2.0542 -2.5410 1.9103 O 0 0 0 0 0 0 -1.6968 -3.4166 -2.2061 O 0 0 0 0 0 0 0.7365 -3.1523 -3.5361 O 0 0 0 0 0 0 2.5214 -3.4970 -1.6038 O 0 0 0 0 0 0 -0.4494 -2.0045 4.3025 H 0 0 0 0 0 0 1.2103 -1.6426 4.7910 H 0 0 0 0 0 0 -0.0470 -1.8498 6.0200 H 0 0 0 0 0 0 1.5382 0.4296 -2.0408 H 0 0 0 0 0 0 -2.4760 -3.7304 0.3186 H 0 0 0 0 0 0 -1.0761 -4.2404 1.2449 H 0 0 0 0 0 0 -2.6228 -3.0528 2.4640 H 0 0 0 0 0 0 -1.5890 -4.1454 -2.7992 H 0 0 0 0 0 0 -0.0470 -3.0654 -4.0611 H 0 0 0 0 0 0 2.3229 -3.8588 -2.4622 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 27 37 1 0 0 0 28 38 1 0 0 0 29 39 1 0 0 0 M END > ZINC01617787 > 14_S_24_11_16_15 > 16_S_29_14_18_17 > 18_S_28_16_20_19 > 20_R_27_18_22_21 > 22_R_24_20_25_23 > 34.3847 > 7.05633e-05 > 1 > 14_S_24_11_16_15 > 16_S_29_14_18_17 > 18_S_28_16_20_19 > 20_R_27_18_22_21 > 22_R_24_20_25_23 > 14_S_24_11_16_15 > 16_S_29_14_18_17 > 18_S_28_16_20_19 > 20_R_27_18_22_21 > 22_R_24_20_25_23 > ZINC01617787-828 $$$$ ZINC01617787 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.3056 -1.5557 4.7567 C 0 0 0 0 0 0 -0.7965 -0.1124 4.6847 S 0 0 0 0 0 0 -0.2929 0.7233 3.1466 C 0 0 0 0 0 0 -0.4088 2.0098 2.9376 N 0 0 0 0 0 0 0.0780 -1.1700 2.2681 H 0 0 0 0 0 0 0.0376 2.5879 1.7309 C 0 0 0 0 0 0 -0.0608 3.7883 1.4819 O 0 0 0 0 0 0 0.6653 1.6621 0.7301 C 0 0 0 0 0 0 0.7307 0.3398 1.0293 C 0 0 0 0 0 0 0.2400 -0.1646 2.2157 N 0 0 0 0 0 0 1.3232 -0.3328 -0.0316 N 0 0 0 0 0 0 1.6123 0.6652 -0.8971 C 0 0 0 0 0 0 1.2304 1.8872 -0.5225 N 0 0 0 0 0 0 1.6431 -1.7619 -0.1238 C 0 0 2 0 0 0 2.5824 -1.8893 0.4162 H 0 0 0 0 0 0 1.7929 -2.3019 -1.5728 C 0 0 2 0 0 0 2.4236 -1.6242 -2.1473 H 0 0 0 0 0 0 0.4251 -2.4521 -2.2559 C 0 0 2 0 0 0 0.0022 -1.4628 -2.4437 H 0 0 0 0 0 0 -0.5286 -3.2696 -1.3779 C 0 0 1 0 0 0 -0.1408 -4.2793 -1.2283 H 0 0 0 0 0 0 -0.6464 -2.5688 -0.0103 C 0 0 2 0 0 0 -1.0638 -1.5691 -0.1452 H 0 0 0 0 0 0 0.6639 -2.5067 0.5628 O 0 0 0 0 0 0 -1.5130 -3.3448 0.9923 C 0 0 0 0 0 0 -1.7235 -2.5432 2.1414 O 0 0 0 0 0 0 -1.7728 -3.3491 -2.0513 O 0 0 0 0 0 0 0.6127 -3.1207 -3.4944 O 0 0 0 0 0 0 2.4549 -3.5439 -1.6201 O 0 0 0 0 0 0 0.1009 -2.2642 3.9566 H 0 0 0 0 0 0 1.3462 -1.2386 4.6847 H 0 0 0 0 0 0 0.1720 -2.0727 5.7063 H 0 0 0 0 0 0 2.1215 0.5097 -1.8358 H 0 0 0 0 0 0 -2.4837 -3.5703 0.5479 H 0 0 0 0 0 0 -1.0502 -4.2941 1.2653 H 0 0 0 0 0 0 -2.4380 -2.9107 2.6425 H 0 0 0 0 0 0 -1.7040 -4.0426 -2.6915 H 0 0 0 0 0 0 -0.1744 -2.9854 -4.0037 H 0 0 0 0 0 0 2.2339 -3.8957 -2.4774 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 27 37 1 0 0 0 28 38 1 0 0 0 29 39 1 0 0 0 M END > ZINC01617787 > 14_S_24_11_16_15 > 16_S_29_14_18_17 > 18_S_28_16_20_19 > 20_R_27_18_22_21 > 22_R_24_20_25_23 > 37.3259 > 0.000155435 > 1 > 14_S_24_11_16_15 > 16_S_29_14_18_17 > 18_S_28_16_20_19 > 20_R_27_18_22_21 > 22_R_24_20_25_23 > 14_S_24_11_16_15 > 16_S_29_14_18_17 > 18_S_28_16_20_19 > 20_R_27_18_22_21 > 22_R_24_20_25_23 > ZINC01617787-829 $$$$ ZINC01617787 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.1089 -0.9360 5.1975 C 0 0 0 0 0 0 1.7494 0.8445 5.1768 S 0 0 0 0 0 0 1.1299 1.1035 3.5265 C 0 0 0 0 0 0 0.8310 2.3720 3.2457 N 0 0 0 0 0 0 -0.2785 3.9640 0.7984 H 0 0 0 0 0 0 0.3562 2.6786 2.0247 C 0 0 0 0 0 0 0.0406 3.9590 1.6902 O 0 0 0 0 0 0 0.1892 1.6509 1.0808 C 0 0 0 0 0 0 0.5453 0.3503 1.5222 C 0 0 0 0 0 0 1.0297 0.0218 2.7490 N 0 0 0 0 0 0 0.2967 -0.4803 0.4311 N 0 0 0 0 0 0 -0.1648 0.3600 -0.5241 C 0 0 0 0 0 0 -0.2587 1.6553 -0.2256 N 0 0 0 0 0 0 0.5163 -1.9230 0.3800 C 0 0 2 0 0 0 0.9041 -2.1961 1.3643 H 0 0 0 0 0 0 1.5516 -2.3745 -0.6856 C 0 0 2 0 0 0 2.3292 -1.6117 -0.7558 H 0 0 0 0 0 0 0.9160 -2.5955 -2.0645 C 0 0 2 0 0 0 0.6808 -1.6362 -2.5261 H 0 0 0 0 0 0 -0.3458 -3.4533 -1.9667 C 0 0 1 0 0 0 -0.0993 -4.4507 -1.5956 H 0 0 0 0 0 0 -1.3354 -2.7691 -1.0014 C 0 0 2 0 0 0 -1.6472 -1.8079 -1.4081 H 0 0 0 0 0 0 -0.7119 -2.6035 0.2726 O 0 0 0 0 0 0 -2.5787 -3.6227 -0.7147 C 0 0 0 0 0 0 -3.4868 -2.8435 0.0327 O 0 0 0 0 0 0 -0.8520 -3.5479 -3.2903 O 0 0 0 0 0 0 1.8289 -3.2852 -2.9006 O 0 0 0 0 0 0 2.2059 -3.5662 -0.3242 O 0 0 0 0 0 0 1.2015 -1.5118 5.0146 H 0 0 0 0 0 0 2.8434 -1.1868 4.4321 H 0 0 0 0 0 0 2.5102 -1.2248 6.1682 H 0 0 0 0 0 0 -0.4473 0.0200 -1.5086 H 0 0 0 0 0 0 -3.0686 -3.9243 -1.6408 H 0 0 0 0 0 0 -2.3195 -4.5308 -0.1679 H 0 0 0 0 0 0 -3.0350 -2.5646 0.8187 H 0 0 0 0 0 0 -1.5885 -4.1432 -3.2985 H 0 0 0 0 0 0 1.3080 -3.5566 -3.6500 H 0 0 0 0 0 0 2.5608 -3.8868 -1.1500 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 27 37 1 0 0 0 28 38 1 0 0 0 29 39 1 0 0 0 M END > ZINC01617787 > 14_S_24_11_16_15 > 16_S_29_14_18_17 > 18_S_28_16_20_19 > 20_R_27_18_22_21 > 22_R_24_20_25_23 > -34.729 > 7.90029e-05 > 1 > 14_S_24_11_16_15 > 16_S_29_14_18_17 > 18_S_28_16_20_19 > 20_R_27_18_22_21 > 22_R_24_20_25_23 > 14_S_24_11_16_15 > 16_S_29_14_18_17 > 18_S_28_16_20_19 > 20_R_27_18_22_21 > 22_R_24_20_25_23 > ZINC01617787-830 $$$$ ZINC01618656 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 2.3098 3.9006 0.1109 C 0 0 0 0 0 0 1.6031 3.1479 -0.7464 C 0 0 0 0 0 0 1.4171 1.6530 -0.6167 C 0 0 0 0 0 0 0.0472 1.3601 -0.3990 O 0 0 0 0 0 0 -0.2186 -0.0022 -0.2614 C 0 0 2 0 0 0 0.1526 -0.5217 -1.1465 H 0 0 0 0 0 0 -1.7470 -0.2044 -0.1473 C 0 0 2 0 0 0 -2.2172 0.2891 -0.9987 H 0 0 0 0 0 0 -2.2815 0.3907 1.1728 C 0 0 1 0 0 0 -3.3244 0.1023 1.3107 H 0 0 0 0 0 0 -1.4563 -0.0987 2.3805 C 0 0 2 0 0 0 -1.7331 0.4969 3.2528 H 0 0 0 0 0 0 0.0700 -0.0144 2.1358 C 0 0 2 0 0 0 0.3558 1.0385 2.1531 H 0 0 0 0 0 0 0.4082 -0.5596 0.8557 O 0 0 0 0 0 0 0.9400 -0.7614 3.1640 C 0 0 0 0 0 0 0.5147 -0.3890 4.8841 S 0 0 0 0 0 0 0.3193 1.0656 4.8771 O 0 0 0 0 0 0 -0.7112 -1.1785 5.0768 O 0 0 0 0 0 0 -1.7735 -1.4425 2.6858 O 0 0 0 0 0 0 -2.2811 1.8048 1.0941 O 0 0 0 0 0 0 -2.0786 -1.5722 -0.2335 O 0 0 0 0 0 0 2.7981 3.4616 0.9700 H 0 0 0 0 0 0 2.4057 4.9669 -0.0297 H 0 0 0 0 0 0 1.1181 3.6147 -1.5910 H 0 0 0 0 0 0 2.0264 1.2790 0.2082 H 0 0 0 0 0 0 1.7709 1.1735 -1.5304 H 0 0 0 0 0 0 0.8741 -1.8397 3.0648 H 0 0 0 0 0 0 1.9792 -0.4720 3.0574 H 0 0 0 0 0 0 -1.4656 -1.5482 3.5987 H 0 0 0 0 0 0 -1.3897 2.0605 0.8835 H 0 0 0 0 0 0 -1.8704 -1.9180 0.6350 H 0 0 0 0 0 0 1.6878 -0.8701 5.6225 O 0 5 0 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 22 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 21 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 20 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 33 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC01618656 > 5_S_15_4_7_6 > 7_S_22_5_9_8 > 9_R_21_7_11_10 > 11_R_20_13_9_12 > 13_S_15_16_11_14 > -50.189 > 9.55819e-05 > 1 > 5_S_15_4_7_6 > 7_S_22_5_9_8 > 9_R_21_7_11_10 > 11_R_20_13_9_12 > 13_S_15_16_11_14 > 5_S_15_4_7_6 > 7_S_22_5_9_8 > 9_R_21_7_11_10 > 11_R_20_13_9_12 > 13_S_15_16_11_14 > ZINC01618656-831 $$$$ ZINC01619201 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 10.4534 -0.0442 0.7060 C 0 0 0 0 0 0 9.0327 0.5358 0.7345 C 0 0 0 0 0 0 8.3436 0.3638 2.0964 C 0 0 0 0 0 0 6.9660 0.9331 2.1116 C 0 0 0 0 0 0 5.8321 0.2954 1.8160 N 0 0 0 0 0 0 4.8708 1.2888 1.9175 C 0 0 0 0 0 0 5.4613 2.4690 2.2499 C 0 0 0 0 0 0 6.8077 2.2652 2.3688 O 0 0 0 0 0 0 4.9047 3.7087 2.4471 N 0 0 0 0 0 0 3.6098 3.7024 2.2815 C 0 0 0 0 0 0 2.7913 2.5223 1.9536 N 0 0 0 0 0 0 3.4024 1.2587 1.7282 C 0 0 0 0 0 0 2.7823 0.2370 1.4255 O 0 0 0 0 0 0 1.2986 2.7339 1.7565 C 0 0 2 0 0 0 1.0830 3.6986 2.2182 H 0 0 0 0 0 0 0.4031 1.6301 2.3535 C 0 0 2 0 0 0 0.9691 0.9185 2.9545 H 0 0 0 0 0 0 -0.2683 0.9899 1.1269 C 0 0 2 0 0 0 -0.1311 -0.0930 1.1442 H 0 0 0 0 0 0 0.4678 1.5958 -0.0907 C 0 0 2 0 0 0 1.2772 0.9298 -0.3884 H 0 0 0 0 0 0 1.0184 2.8168 0.3908 O 0 0 0 0 0 0 -0.3972 1.9094 -1.3215 C 0 0 0 0 0 0 0.4505 2.2494 -2.3978 O 0 0 0 0 0 0 -1.6756 1.2637 1.1326 O 0 0 0 0 0 0 -0.6117 2.1730 3.1657 O 0 0 0 0 0 0 11.0949 0.4425 1.4414 H 0 0 0 0 0 0 10.4483 -1.1136 0.9198 H 0 0 0 0 0 0 10.9098 0.0945 -0.2746 H 0 0 0 0 0 0 8.4289 0.0549 -0.0366 H 0 0 0 0 0 0 9.0684 1.5958 0.4790 H 0 0 0 0 0 0 8.9238 0.8513 2.8800 H 0 0 0 0 0 0 8.2812 -0.6926 2.3590 H 0 0 0 0 0 0 3.0328 4.6230 2.3803 H 0 0 0 0 0 0 -0.9852 1.0382 -1.6114 H 0 0 0 0 0 0 -1.0923 2.7253 -1.1171 H 0 0 0 0 0 0 1.0194 2.9455 -2.0989 H 0 0 0 0 0 0 -2.0952 0.6971 0.4998 H 0 0 0 0 0 0 -1.3881 2.0455 2.6144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 M END > ZINC01619201 > 14_S_22_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_R_22_18_23_21 > 28.9833 > 0.000138619 > 1 > 14_S_22_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_R_22_18_23_21 > 14_S_22_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_R_22_18_23_21 > ZINC01619201-832 $$$$ ZINC01619707 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -3.7273 -2.7187 -1.1486 C 0 0 0 0 0 0 -2.5838 -2.1339 -0.7588 C 0 0 0 0 0 0 -1.6387 -2.8008 0.0540 N 0 0 0 0 0 0 -1.8273 -4.0967 0.4545 C 0 0 0 0 0 0 -0.9995 -4.7069 1.1306 O 0 0 0 0 0 0 -3.0850 -4.7244 0.0321 C 0 0 0 0 0 0 -3.9917 -4.0738 -0.7274 C 0 0 0 0 0 0 -5.1320 -4.6691 -1.1001 O 0 0 0 0 0 0 -0.3870 -2.0984 0.4116 C 0 0 2 0 0 0 0.0651 -2.5400 1.3019 H 0 0 0 0 0 0 -0.5794 -0.6369 0.7459 C 0 0 0 0 0 0 0.0793 0.1786 -0.0794 C 0 0 0 0 0 0 0.8026 -0.5798 -1.1631 C 0 0 2 0 0 0 0.3331 -0.3690 -2.1253 H 0 0 0 0 0 0 0.6257 -2.0728 -0.7676 C 0 0 1 0 0 0 0.2799 -2.6580 -1.6223 H 0 0 0 0 0 0 1.8805 -2.5940 -0.3433 O 0 0 0 0 0 0 2.1764 -0.2606 -1.2090 O 0 0 0 0 0 0 0.1147 1.6956 -0.0405 C 0 0 0 0 0 0 -0.7182 2.2102 0.9843 O 0 0 0 0 0 0 -4.4341 -2.1882 -1.7724 H 0 0 0 0 0 0 -2.3275 -1.1276 -1.0530 H 0 0 0 0 0 0 -3.2657 -5.7389 0.3531 H 0 0 0 0 0 0 -5.1418 -5.5433 -0.7415 H 0 0 0 0 0 0 -1.1790 -0.3108 1.5835 H 0 0 0 0 0 0 2.0635 -2.2462 0.5198 H 0 0 0 0 0 0 2.6052 -1.1106 -1.1252 H 0 0 0 0 0 0 1.1442 2.0198 0.1198 H 0 0 0 0 0 0 -0.2052 2.0892 -1.0060 H 0 0 0 0 0 0 -0.5721 3.1426 1.0542 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC01619707 > 9_R_3_15_11_10 > 13_R_18_15_12_14 > 15_S_17_13_9_16 > 29.4783 > 4.80815e-05 > 1 > 9_R_3_15_11_10 > 13_R_18_15_12_14 > 15_S_17_13_9_16 > 9_R_3_15_11_10 > 13_R_18_15_12_14 > 15_S_17_13_9_16 > ZINC01619707-833 $$$$ ZINC01620106 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.4543 0.5009 -5.0315 C 0 0 0 0 0 0 -1.4037 -1.2985 -4.8105 S 0 0 0 0 0 0 -0.8933 -1.4168 -3.0741 C 0 0 0 0 0 0 -0.7601 -2.7796 -2.7336 N 0 0 0 0 0 0 -0.9493 -3.4804 -3.4288 H 0 0 0 0 0 0 -0.3849 -3.2309 -1.5198 C 0 0 0 0 0 0 -0.2886 -4.4280 -1.2605 O 0 0 0 0 0 0 -0.1112 -2.1362 -0.5573 C 0 0 0 0 0 0 -0.2791 -0.8510 -0.9962 C 0 0 0 0 0 0 -0.6798 -0.4252 -2.2485 N 0 0 0 0 0 0 0.0639 -0.0250 0.0722 N 0 0 0 0 0 0 0.3903 -0.8811 1.0709 C 0 0 0 0 0 0 0.3092 -2.1680 0.7662 N 0 0 0 0 0 0 0.7487 -0.4294 2.3243 N 0 0 0 0 0 0 0.0800 1.4380 0.0748 C 0 0 2 0 0 0 -0.4634 1.7707 -0.8107 H 0 0 0 0 0 0 1.5231 1.9914 0.0747 C 0 0 2 0 0 0 2.0542 1.6317 0.9580 H 0 0 0 0 0 0 1.4329 3.5192 0.0729 C 0 0 1 0 0 0 0.9304 3.8726 -0.8305 H 0 0 0 0 0 0 0.6654 3.9789 1.3130 C 0 0 2 0 0 0 1.1915 3.6710 2.2189 H 0 0 0 0 0 0 -0.7319 3.3284 1.2843 C 0 0 0 0 0 0 -0.5970 1.9084 1.2175 O 0 0 0 0 0 0 0.5894 5.3935 1.2775 O 0 0 0 0 0 0 2.7301 4.0753 0.1231 O 0 0 0 0 0 0 2.2497 1.6506 -1.0820 O 0 0 0 0 0 0 -0.4740 0.9362 -4.8342 H 0 0 0 0 0 0 -1.7437 0.7482 -6.0525 H 0 0 0 0 0 0 -2.1757 0.9494 -4.3481 H 0 0 0 0 0 0 0.4248 0.4980 2.5592 H 0 0 0 0 0 0 0.7483 -1.1136 3.0641 H 0 0 0 0 0 0 -1.2916 3.5867 2.1836 H 0 0 0 0 0 0 -1.3147 3.6842 0.4327 H 0 0 0 0 0 0 0.1342 5.6893 2.0528 H 0 0 0 0 0 0 2.5884 4.9838 0.3652 H 0 0 0 0 0 0 2.9796 2.2615 -1.0897 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 27 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 25 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 27 37 1 0 0 0 M END > ZINC01620106 > 15_S_24_11_17_16 > 17_S_27_15_19_18 > 19_R_26_17_21_20 > 21_S_25_19_23_22 > 2.84168 > 0.000115329 > 1 > 15_S_24_11_17_16 > 17_S_27_15_19_18 > 19_R_26_17_21_20 > 21_S_25_19_23_22 > 15_S_24_11_17_16 > 17_S_27_15_19_18 > 19_R_26_17_21_20 > 21_S_25_19_23_22 > ZINC01620106-834 $$$$ ZINC01620106 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.5829 0.8703 -4.6588 C 0 0 0 0 0 0 -0.6996 -0.9322 -4.8357 S 0 0 0 0 0 0 -0.5333 -1.5759 -3.1356 C 0 0 0 0 0 0 -0.5648 -2.8495 -2.8375 N 0 0 0 0 0 0 -0.0729 0.3802 -2.3991 H 0 0 0 0 0 0 -0.4107 -3.2866 -1.5049 C 0 0 0 0 0 0 -0.4165 -4.4728 -1.1803 O 0 0 0 0 0 0 -0.2367 -2.2238 -0.4631 C 0 0 0 0 0 0 -0.2523 -0.9263 -0.8563 C 0 0 0 0 0 0 -0.3779 -0.5701 -2.1837 N 0 0 0 0 0 0 -0.1052 -0.1098 0.2593 N 0 0 0 0 0 0 0.0468 -1.0150 1.2664 C 0 0 0 0 0 0 -0.0319 -2.2935 0.9097 N 0 0 0 0 0 0 0.2551 -0.6336 2.5750 N 0 0 0 0 0 0 -0.1584 1.3641 0.2668 C 0 0 2 0 0 0 -1.0849 1.6372 -0.2412 H 0 0 0 0 0 0 1.0650 2.0071 -0.4325 C 0 0 2 0 0 0 1.9822 1.6555 0.0451 H 0 0 0 0 0 0 0.9319 3.5301 -0.3345 C 0 0 1 0 0 0 0.0371 3.8722 -0.8605 H 0 0 0 0 0 0 0.8555 3.9507 1.1298 C 0 0 2 0 0 0 1.7576 3.6470 1.6650 H 0 0 0 0 0 0 -0.3737 3.2569 1.7416 C 0 0 0 0 0 0 -0.2354 1.8444 1.5917 O 0 0 0 0 0 0 0.7402 5.3619 1.1653 O 0 0 0 0 0 0 2.0619 4.1371 -0.9243 O 0 0 0 0 0 0 1.1129 1.7778 -1.8241 O 0 0 0 0 0 0 0.4088 1.1560 -4.3107 H 0 0 0 0 0 0 -0.7463 1.3426 -5.6271 H 0 0 0 0 0 0 -1.3363 1.2477 -3.9673 H 0 0 0 0 0 0 0.1114 0.3414 2.8077 H 0 0 0 0 0 0 0.1916 -1.3198 3.3106 H 0 0 0 0 0 0 -0.4562 3.4923 2.8030 H 0 0 0 0 0 0 -1.2974 3.5920 1.2662 H 0 0 0 0 0 0 0.7089 5.6401 2.0700 H 0 0 0 0 0 0 2.0423 5.0340 -0.6056 H 0 0 0 0 0 0 1.7286 2.4434 -2.1292 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 27 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 25 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 27 37 1 0 0 0 M END > ZINC01620106 > 15_S_24_11_17_16 > 17_S_27_15_19_18 > 19_R_26_17_21_20 > 21_S_25_19_23_22 > 14.9189 > 0.000107755 > 1 > 15_S_24_11_17_16 > 17_S_27_15_19_18 > 19_R_26_17_21_20 > 21_S_25_19_23_22 > 15_S_24_11_17_16 > 17_S_27_15_19_18 > 19_R_26_17_21_20 > 21_S_25_19_23_22 > ZINC01620106-835 $$$$ ZINC01620106 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.0760 0.5822 -4.8998 C 0 0 0 0 0 0 -1.6540 -1.1186 -4.6362 S 0 0 0 0 0 0 -1.0436 -1.4636 -3.0009 C 0 0 0 0 0 0 -0.8711 -2.7590 -2.7364 N 0 0 0 0 0 0 0.1174 -4.4711 -0.3207 H 0 0 0 0 0 0 -0.4145 -3.1225 -1.5238 C 0 0 0 0 0 0 -0.2203 -4.4309 -1.2050 O 0 0 0 0 0 0 -0.1380 -2.1291 -0.5724 C 0 0 0 0 0 0 -0.3717 -0.7954 -0.9945 C 0 0 0 0 0 0 -0.8428 -0.4051 -2.2127 N 0 0 0 0 0 0 -0.0290 -0.0151 0.1065 N 0 0 0 0 0 0 0.3632 -0.9095 1.0440 C 0 0 0 0 0 0 0.3251 -2.1980 0.7265 N 0 0 0 0 0 0 0.7706 -0.4860 2.2879 N 0 0 0 0 0 0 -0.0299 1.4399 0.1397 C 0 0 2 0 0 0 -0.6633 1.7808 -0.6831 H 0 0 0 0 0 0 1.4047 1.9847 -0.0028 C 0 0 2 0 0 0 2.0040 1.6535 0.8476 H 0 0 0 0 0 0 1.3103 3.5111 -0.0376 C 0 0 1 0 0 0 0.7193 3.8403 -0.8954 H 0 0 0 0 0 0 0.6682 3.9921 1.2673 C 0 0 2 0 0 0 1.2994 3.7274 2.1183 H 0 0 0 0 0 0 -0.7122 3.3165 1.4231 C 0 0 0 0 0 0 -0.5728 1.8947 1.3543 O 0 0 0 0 0 0 0.5552 5.4014 1.1938 O 0 0 0 0 0 0 2.6066 4.0649 -0.1297 O 0 0 0 0 0 0 2.0295 1.5673 -1.1930 O 0 0 0 0 0 0 0.0004 0.6453 -4.7386 H 0 0 0 0 0 0 -1.2943 0.8986 -5.9189 H 0 0 0 0 0 0 -1.5721 1.2670 -4.2122 H 0 0 0 0 0 0 0.4774 0.4347 2.5830 H 0 0 0 0 0 0 0.8808 -1.1816 3.0098 H 0 0 0 0 0 0 -1.1594 3.5805 2.3818 H 0 0 0 0 0 0 -1.4023 3.6546 0.6477 H 0 0 0 0 0 0 0.1932 5.7211 2.0081 H 0 0 0 0 0 0 2.4919 4.9867 0.0737 H 0 0 0 0 0 0 2.7525 2.1752 -1.3087 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 27 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 25 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 27 37 1 0 0 0 M END > ZINC01620106 > 15_S_24_11_17_16 > 17_S_27_15_19_18 > 19_R_26_17_21_20 > 21_S_25_19_23_22 > -76.977 > 0.000151175 > 1 > 15_S_24_11_17_16 > 17_S_27_15_19_18 > 19_R_26_17_21_20 > 21_S_25_19_23_22 > 15_S_24_11_17_16 > 17_S_27_15_19_18 > 19_R_26_17_21_20 > 21_S_25_19_23_22 > ZINC01620106-836 $$$$ ZINC01620900 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 2.2736 -1.2102 -2.0283 C 0 0 0 0 0 0 0.9548 0.0309 -2.0784 S 0 0 0 0 0 0 -0.2454 -0.5681 -2.6744 O 0 0 0 0 0 0 1.5065 1.3017 -2.5703 O 0 0 0 0 0 0 0.6830 0.2029 -0.4233 O 0 0 0 0 0 0 -0.3782 0.9881 -0.0642 C 0 0 0 0 0 0 -1.5375 0.3951 0.4721 C 0 0 0 0 0 0 -2.6345 1.1974 0.8379 C 0 0 0 0 0 0 -2.5779 2.5945 0.6647 C 0 0 0 0 0 0 -1.4172 3.2017 0.1296 C 0 0 0 0 0 0 -0.3164 2.3891 -0.2173 C 0 0 0 0 0 0 -1.3246 4.6539 -0.0942 C 0 0 0 0 0 0 -2.2976 5.4505 0.1973 N 0 0 0 0 0 0 -1.8733 6.7095 -0.1722 N 0 0 0 0 0 0 -2.6834 7.7765 -0.0091 C 0 0 0 0 0 0 -4.5356 8.4097 0.5016 H 0 0 0 0 0 0 -2.2843 9.0156 -0.3724 N 0 0 0 0 0 0 -3.2296 10.0250 -0.1666 O 0 0 0 0 0 0 1.8868 -2.1052 -1.5476 H 0 0 0 0 0 0 2.5678 -1.4314 -3.0513 H 0 0 0 0 0 0 3.1141 -0.8049 -1.4714 H 0 0 0 0 0 0 -1.5894 -0.6779 0.5945 H 0 0 0 0 0 0 -3.5243 0.7363 1.2432 H 0 0 0 0 0 0 -3.4377 3.1871 0.9414 H 0 0 0 0 0 0 0.5813 2.8291 -0.6289 H 0 0 0 0 0 0 -0.3836 5.0077 -0.5262 H 0 0 0 0 0 0 -0.9515 6.8016 -0.5801 H 0 0 0 0 0 0 -1.4935 9.3331 -0.9255 H 0 0 0 0 0 0 -2.9570 10.4582 0.6345 H 0 0 0 0 0 0 -3.9052 7.6177 0.5169 N 0 3 0 0 0 0 -4.2246 6.6920 0.7684 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 17 1 0 0 0 15 30 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC01620900 > -14.746 > 0.000105128 > 1 > ZINC01620900-837 $$$$ ZINC01621858 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 8.7179 7.1581 5.6392 C 0 0 0 0 0 0 7.9018 6.9519 4.3800 C 0 0 0 0 0 0 8.5344 6.9284 3.1208 C 0 0 0 0 0 0 7.7753 6.7323 1.9509 C 0 0 0 0 0 0 6.3791 6.5568 2.0281 C 0 0 0 0 0 0 5.7471 6.5792 3.2908 C 0 0 0 0 0 0 6.5059 6.7750 4.4610 C 0 0 0 0 0 0 5.6830 6.3708 0.8927 N 0 0 0 0 0 0 4.2433 6.2092 0.7417 C 0 0 0 0 0 0 3.8675 5.8310 -0.6944 C 0 0 0 0 0 0 4.6745 5.9381 -1.6226 O 0 0 0 0 0 0 2.4508 5.3154 -0.9674 C 0 0 2 0 0 0 1.7741 5.7176 -0.2118 H 0 0 0 0 0 0 2.3670 3.7722 -1.0014 C 0 0 1 0 0 0 3.0398 3.3874 -1.7713 H 0 0 0 0 0 0 2.6540 3.0560 0.3367 C 0 0 2 0 0 0 3.6018 3.3822 0.7662 H 0 0 0 0 0 0 2.6837 1.5242 0.2181 C 0 0 0 0 0 0 2.7820 1.0323 1.5355 O 0 0 0 0 0 0 1.5854 3.3852 1.2024 O 0 0 0 0 0 0 1.0250 3.4976 -1.3737 O 0 0 0 0 0 0 2.0427 5.7601 -2.2563 O 0 0 0 0 0 0 8.1303 7.6641 6.4058 H 0 0 0 0 0 0 9.0460 6.1971 6.0360 H 0 0 0 0 0 0 9.6002 7.7661 5.4370 H 0 0 0 0 0 0 9.6040 7.0589 3.0450 H 0 0 0 0 0 0 8.2785 6.7169 0.9954 H 0 0 0 0 0 0 4.6799 6.4469 3.3819 H 0 0 0 0 0 0 6.0095 6.7870 5.4203 H 0 0 0 0 0 0 6.1796 6.4118 0.0087 H 0 0 0 0 0 0 3.7471 7.1465 0.9956 H 0 0 0 0 0 0 3.8750 5.4518 1.4331 H 0 0 0 0 0 0 3.5303 1.1817 -0.3783 H 0 0 0 0 0 0 1.7736 1.1412 -0.2469 H 0 0 0 0 0 0 2.2413 1.6193 2.0554 H 0 0 0 0 0 0 0.8122 3.3052 0.6475 H 0 0 0 0 0 0 0.8159 4.1776 -2.0115 H 0 0 0 0 0 0 2.8435 5.8345 -2.7672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC01621858 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_20_14_18_17 > 20.738 > 7.25743e-05 > 1 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_20_14_18_17 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_20_14_18_17 > ZINC01621858-838 $$$$ ZINC01621863 3D Structure written by MMmdl. 27 26 0 0 1 0 999 V2000 1.8478 1.7396 4.0230 C 0 0 0 0 0 0 1.5605 2.4323 2.6777 C 0 0 2 0 0 0 0.4836 2.5905 2.6015 H 0 0 0 0 0 0 2.0977 1.6309 1.4596 C 0 0 1 0 0 0 2.0855 0.5586 1.6581 H 0 0 0 0 0 0 1.3063 1.8722 0.1439 C 0 0 1 0 0 0 1.3161 2.9382 -0.0925 H 0 0 0 0 0 0 1.8349 1.0621 -1.0696 C 0 0 1 0 0 0 1.7618 -0.0094 -0.8741 H 0 0 0 0 0 0 1.1202 1.3928 -2.3931 C 0 0 0 0 0 0 1.8610 0.8175 -3.4641 O 0 0 0 0 0 0 3.1857 1.3567 -1.3473 O 0 0 0 0 0 0 -0.0386 1.4757 0.3417 O 0 0 0 0 0 0 3.4563 2.0098 1.2870 O 0 0 0 0 0 0 2.2022 3.6956 2.6563 O 0 0 0 0 0 0 1.2153 0.3887 4.1728 N 0 3 0 0 0 0 0.2810 0.0910 3.4327 O 0 0 0 0 0 0 1.6779 -0.3534 5.0300 O 0 5 0 0 0 0 2.9173 1.5829 4.1659 H 0 0 0 0 0 0 1.4723 2.3272 4.8603 H 0 0 0 0 0 0 0.0995 1.0061 -2.3861 H 0 0 0 0 0 0 1.0538 2.4725 -2.5398 H 0 0 0 0 0 0 1.3873 0.9649 -4.2719 H 0 0 0 0 0 0 3.2496 1.1383 -2.2791 H 0 0 0 0 0 0 -0.0600 0.6230 0.7557 H 0 0 0 0 0 0 3.6772 1.7877 0.3767 H 0 0 0 0 0 0 3.0229 3.5069 2.1993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 14 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 13 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 23 1 0 0 0 12 24 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC01621863 > 2_R_15_4_1_3 > 4_S_14_6_2_5 > 6_R_13_4_8_7 > 8_R_12_6_10_9 > 12.1759 > 0.000103373 > 1 > 2_R_15_4_1_3 > 4_S_14_6_2_5 > 6_R_13_4_8_7 > 8_R_12_6_10_9 > 2_R_15_4_1_3 > 4_S_14_6_2_5 > 6_R_13_4_8_7 > 8_R_12_6_10_9 > ZINC01621863-839 $$$$ ZINC01622582 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.5578 1.6343 -2.6972 C 0 0 0 0 0 0 1.8511 2.1167 -3.8651 N 0 0 0 0 0 0 2.3729 3.4067 -3.8636 C 0 0 0 0 0 0 2.5982 4.1523 -2.8302 N 0 0 0 0 0 0 2.2859 3.6252 -1.5685 C 0 0 0 0 0 0 2.5067 4.2682 -0.5409 O 0 0 0 0 0 0 1.7141 2.3835 -1.5131 N 0 0 0 0 0 0 1.3567 1.7612 -0.2132 C 0 0 1 0 0 0 1.1504 2.5367 0.5265 H 0 0 0 0 0 0 0.1037 0.9139 -0.2298 C 0 0 0 0 0 0 0.3240 -0.3491 0.1406 C 0 0 0 0 0 0 1.7710 -0.5990 0.4847 C 0 0 2 0 0 0 1.8612 -1.0063 1.4928 H 0 0 0 0 0 0 2.4381 0.7980 0.3592 C 0 0 1 0 0 0 2.7128 1.1512 1.3553 H 0 0 0 0 0 0 3.6290 0.7156 -0.4182 O 0 0 0 0 0 0 2.3681 -1.4650 -0.4552 O 0 0 0 0 0 0 -0.6914 -1.4745 0.2230 C 0 0 0 0 0 0 -2.0027 -1.0191 -0.0625 O 0 0 0 0 0 0 2.6774 3.9282 -5.0895 N 0 0 0 0 0 0 1.1794 0.6198 -2.5654 H 0 0 0 0 0 0 -0.8593 1.3103 -0.5186 H 0 0 0 0 0 0 4.2997 0.3079 0.1125 H 0 0 0 0 0 0 2.9080 -0.8795 -0.9839 H 0 0 0 0 0 0 -0.4077 -2.2516 -0.4884 H 0 0 0 0 0 0 -0.6646 -1.9168 1.2195 H 0 0 0 0 0 0 -2.5661 -1.7696 -0.1828 H 0 0 0 0 0 0 3.0698 4.8466 -5.2094 H 0 0 0 0 0 0 2.5407 3.4069 -5.9389 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 23 1 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 M END > ZINC01622582 > 8_S_7_14_10_9 > 12_R_17_14_11_13 > 14_S_16_12_8_15 > -47.7652 > 6.03753e-05 > 1 > 8_S_7_14_10_9 > 12_R_17_14_11_13 > 14_S_16_12_8_15 > 8_S_7_14_10_9 > 12_R_17_14_11_13 > 14_S_16_12_8_15 > ZINC01622582-840 $$$$ ZINC01628084 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 0.2280 4.0221 0.3530 C 0 0 0 0 0 0 -1.0205 3.1538 0.1932 C 0 0 0 0 0 0 -0.9268 1.7344 0.1649 C 0 0 0 0 0 0 -2.1168 0.9600 0.0359 C 0 0 0 0 0 0 -3.3636 1.5944 -0.0777 C 0 0 0 0 0 0 -3.4538 2.9955 -0.0714 C 0 0 0 0 0 0 -2.2863 3.7859 0.0627 C 0 0 0 0 0 0 -2.3776 5.5175 0.0648 Cl 0 0 0 0 0 0 -5.0943 3.7187 -0.2430 S 0 0 0 0 0 0 -5.0934 4.7420 -1.2953 O 0 0 0 0 0 0 -6.0754 2.6258 -0.2676 O 0 0 0 0 0 0 -5.3491 4.5138 1.2382 N 0 0 0 0 0 0 -2.1704 -0.8489 -0.0049 S 0 0 0 0 0 0 -0.8442 -1.3805 -0.3504 O 0 0 0 0 0 0 -2.9023 -1.3364 1.1708 O 0 0 0 0 0 0 -3.1592 -1.1798 -1.3509 N 0 0 0 0 0 0 0.2862 1.1570 0.2573 N 0 0 0 0 0 0 0.5261 4.4286 -0.6136 H 0 0 0 0 0 0 0.0409 4.8561 1.0293 H 0 0 0 0 0 0 1.0775 3.4867 0.7739 H 0 0 0 0 0 0 -4.2538 0.9905 -0.1737 H 0 0 0 0 0 0 -6.0328 5.2533 1.0905 H 0 0 0 0 0 0 -5.6807 3.8405 1.9252 H 0 0 0 0 0 0 -2.6094 -1.0658 -2.1997 H 0 0 0 0 0 0 -3.4944 -2.1379 -1.2702 H 0 0 0 0 0 0 0.3779 0.1520 0.1089 H 0 0 0 0 0 0 1.1396 1.6884 0.1672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC01628084 > -6.09468 > 0.00016814 > 1 > ZINC01628084-841 $$$$ ZINC01628087 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 0.0328 1.0691 -0.1085 C 0 0 0 0 0 0 -0.6921 1.5538 1.1460 C 0 0 0 0 0 0 -2.0948 1.7958 1.1393 C 0 0 0 0 0 0 -2.7007 2.2307 2.3474 C 0 0 0 0 0 0 -1.9610 2.4501 3.5164 C 0 0 0 0 0 0 -0.5762 2.2159 3.5101 C 0 0 0 0 0 0 0.0661 1.7633 2.3298 C 0 0 0 0 0 0 1.7713 1.4523 2.3030 Cl 0 0 0 0 0 0 0.3195 2.5085 5.0441 S 0 0 0 0 0 0 1.4944 3.3533 4.7979 O 0 0 0 0 0 0 -0.6569 2.8703 6.0801 O 0 0 0 0 0 0 0.8876 0.9686 5.4883 N 0 0 0 0 0 0 -4.4532 2.5264 2.3807 S 0 0 0 0 0 0 -5.1345 1.2814 2.7622 O 0 0 0 0 0 0 -4.7262 3.7866 3.0853 O 0 0 0 0 0 0 -4.7553 2.7857 0.7317 N 0 0 0 0 0 0 -4.0297 2.0443 -0.1998 C 0 0 0 0 0 0 -2.8287 1.5796 -0.0492 N 0 0 0 0 0 0 0.5107 0.1081 0.0838 H 0 0 0 0 0 0 0.8084 1.7815 -0.3910 H 0 0 0 0 0 0 -0.6128 0.9382 -0.9752 H 0 0 0 0 0 0 -2.4640 2.7960 4.4076 H 0 0 0 0 0 0 1.7116 1.0896 6.0736 H 0 0 0 0 0 0 0.1522 0.4740 5.9879 H 0 0 0 0 0 0 -5.7415 2.9150 0.5224 H 0 0 0 0 0 0 -4.5868 1.9028 -1.1275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 18 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 M END > ZINC01628087 > -34.0212 > 8.6862e-05 > 1 > ZINC01628087-842 $$$$ ZINC01628620 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -2.7873 8.4673 -0.3252 C 0 0 0 0 0 0 -3.4255 8.8249 0.8865 N 0 0 0 0 0 0 -4.1041 9.5665 0.8937 H 0 0 0 0 0 0 -3.1852 8.2278 2.0737 C 0 0 0 0 0 0 -3.7598 8.5620 3.1073 O 0 0 0 0 0 0 -2.1687 7.1478 1.9770 C 0 0 0 0 0 0 -1.6300 6.9031 0.7559 C 0 0 0 0 0 0 -1.8929 7.5206 -0.4498 N 0 0 0 0 0 0 -0.7358 5.8775 0.9958 N 0 0 0 0 0 0 -0.7589 5.5237 2.3146 N 0 0 0 0 0 0 -1.6204 6.2874 2.9209 N 0 0 0 0 0 0 0.1447 5.1920 0.0586 C 0 0 2 0 0 0 -0.0525 5.5632 -0.9476 H 0 0 0 0 0 0 -0.0510 3.6969 0.0348 C 0 0 0 0 0 0 1.1060 3.0294 0.0294 C 0 0 0 0 0 0 2.2886 3.9720 0.0199 C 0 0 1 0 0 0 2.7033 3.9974 -0.9896 H 0 0 0 0 0 0 1.6489 5.3232 0.4075 C 0 0 1 0 0 0 1.7573 5.4687 1.4844 H 0 0 0 0 0 0 2.2981 6.3931 -0.2448 O 0 0 0 0 0 0 3.2827 3.6121 0.9593 O 0 0 0 0 0 0 1.2944 1.5230 -0.0175 C 0 0 0 0 0 0 0.0573 0.8454 -0.1447 O 0 0 0 0 0 0 -3.1166 9.0673 -1.1752 H 0 0 0 0 0 0 -1.0309 3.2433 0.0149 H 0 0 0 0 0 0 3.1759 6.4360 0.1063 H 0 0 0 0 0 0 3.9170 3.0550 0.5342 H 0 0 0 0 0 0 1.7945 1.2034 0.8980 H 0 0 0 0 0 0 1.9399 1.2617 -0.8567 H 0 0 0 0 0 0 0.1820 -0.0693 0.0629 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 26 1 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 M END > ZINC01628620 > 12_R_9_18_14_13 > 16_S_21_18_15_17 > 18_S_20_16_12_19 > 28.997 > 0.000118222 > 1 > 12_R_9_18_14_13 > 16_S_21_18_15_17 > 18_S_20_16_12_19 > 12_R_9_18_14_13 > 16_S_21_18_15_17 > 18_S_20_16_12_19 > ZINC01628620-843 $$$$ ZINC01628620 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -1.4567 9.1071 0.4813 C 0 0 0 0 0 0 -2.4153 9.3763 1.3325 N 0 0 0 0 0 0 -0.2243 7.6118 -0.4505 H 0 0 0 0 0 0 -3.0623 8.3274 2.0284 C 0 0 0 0 0 0 -3.9682 8.5157 2.8387 O 0 0 0 0 0 0 -2.5897 6.9322 1.7341 C 0 0 0 0 0 0 -1.5975 6.7763 0.8410 C 0 0 0 0 0 0 -0.9972 7.8265 0.1832 N 0 0 0 0 0 0 -1.3607 5.4250 0.7610 N 0 0 0 0 0 0 -2.2349 4.7754 1.5865 N 0 0 0 0 0 0 -2.9698 5.6720 2.1921 N 0 0 0 0 0 0 -0.4366 4.7148 -0.1154 C 0 0 2 0 0 0 -0.8436 4.7402 -1.1269 H 0 0 0 0 0 0 -0.1693 3.2689 0.2374 C 0 0 0 0 0 0 1.1229 2.9463 0.1211 C 0 0 0 0 0 0 1.9433 4.1265 -0.3498 C 0 0 1 0 0 0 2.1500 4.0086 -1.4152 H 0 0 0 0 0 0 0.9926 5.3085 -0.0747 C 0 0 1 0 0 0 1.1782 5.6687 0.9409 H 0 0 0 0 0 0 1.2192 6.3841 -0.9662 O 0 0 0 0 0 0 3.1407 4.3008 0.3803 O 0 0 0 0 0 0 1.7506 1.5820 0.3506 C 0 0 0 0 0 0 0.7707 0.6040 0.6457 O 0 0 0 0 0 0 -0.9442 9.9038 -0.0610 H 0 0 0 0 0 0 -0.9532 2.5814 0.5216 H 0 0 0 0 0 0 2.1492 6.5721 -0.9157 H 0 0 0 0 0 0 3.8003 3.7148 0.0397 H 0 0 0 0 0 0 2.4585 1.6524 1.1778 H 0 0 0 0 0 0 2.3063 1.2814 -0.5384 H 0 0 0 0 0 0 1.1966 -0.1826 0.9554 H 0 0 0 0 0 0 1 24 1 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 2 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 26 1 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 M END > ZINC01628620 > 12_R_9_18_14_13 > 16_S_21_18_15_17 > 18_S_20_16_12_19 > 34.2089 > 0.000111742 > 1 > 12_R_9_18_14_13 > 16_S_21_18_15_17 > 18_S_20_16_12_19 > 12_R_9_18_14_13 > 16_S_21_18_15_17 > 18_S_20_16_12_19 > ZINC01628620-844 $$$$ ZINC01628620 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -2.6286 8.6698 -0.2160 C 0 0 0 0 0 0 -3.2615 8.9941 0.9168 N 0 0 0 0 0 0 -3.4705 7.9444 3.8639 H 0 0 0 0 0 0 -3.0704 8.2435 2.0220 C 0 0 0 0 0 0 -3.7086 8.5584 3.1844 O 0 0 0 0 0 0 -2.2043 7.1355 1.9468 C 0 0 0 0 0 0 -1.6096 6.9192 0.6905 C 0 0 0 0 0 0 -1.7899 7.6553 -0.4429 N 0 0 0 0 0 0 -0.8449 5.7960 0.9403 N 0 0 0 0 0 0 -0.9725 5.3809 2.2397 N 0 0 0 0 0 0 -1.7934 6.1786 2.8585 N 0 0 0 0 0 0 0.0491 5.0977 0.0303 C 0 0 2 0 0 0 -0.1631 5.4268 -0.9883 H 0 0 0 0 0 0 -0.0732 3.5936 0.0576 C 0 0 0 0 0 0 1.1181 2.9880 0.0429 C 0 0 0 0 0 0 2.2475 3.9933 -0.0169 C 0 0 1 0 0 0 2.6279 4.0314 -1.0394 H 0 0 0 0 0 0 1.5403 5.3071 0.3781 C 0 0 1 0 0 0 1.6352 5.4436 1.4580 H 0 0 0 0 0 0 2.1202 6.4231 -0.2573 O 0 0 0 0 0 0 3.2890 3.7064 0.8958 O 0 0 0 0 0 0 1.3857 1.4930 0.0307 C 0 0 0 0 0 0 0.1837 0.7484 -0.0517 O 0 0 0 0 0 0 -2.8271 9.3122 -1.0620 H 0 0 0 0 0 0 -1.0272 3.0874 0.0721 H 0 0 0 0 0 0 3.0130 6.4822 0.0525 H 0 0 0 0 0 0 3.9278 3.1565 0.4678 H 0 0 0 0 0 0 1.9217 1.2240 0.9421 H 0 0 0 0 0 0 2.0257 1.2443 -0.8166 H 0 0 0 0 0 0 0.3680 -0.1601 0.1380 H 0 0 0 0 0 0 1 24 1 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 2 4 2 0 0 0 3 5 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 26 1 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 M END > ZINC01628620 > 12_R_9_18_14_13 > 16_S_21_18_15_17 > 18_S_20_16_12_19 > -9.01502 > 0.000135728 > 1 > 12_R_9_18_14_13 > 16_S_21_18_15_17 > 18_S_20_16_12_19 > 12_R_9_18_14_13 > 16_S_21_18_15_17 > 18_S_20_16_12_19 > ZINC01628620-845 $$$$ ZINC01629394 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -6.3079 -0.5762 -1.4847 C 0 0 0 0 0 0 -7.3317 -1.2677 -0.9824 C 0 0 0 0 0 0 -7.1172 -1.6205 0.4676 C 0 0 1 0 0 0 -6.9750 -2.6984 0.5595 H 0 0 0 0 0 0 -5.8318 -0.8417 0.8650 C 0 0 1 0 0 0 -5.1243 -1.5083 1.3612 H 0 0 0 0 0 0 -5.2238 -0.3106 -0.4698 C 0 0 2 0 0 0 -4.3699 -0.9263 -0.7555 H 0 0 0 0 0 0 -4.7766 1.0762 -0.4234 N 0 0 0 0 0 0 -3.5217 1.5606 -0.1167 C 0 0 0 0 0 0 -3.6826 2.9067 -0.1486 C 0 0 0 0 0 0 -2.4931 3.7441 0.1537 C 0 0 0 0 0 0 -2.4838 4.9740 0.1600 O 0 0 0 0 0 0 -1.3929 3.0072 0.4309 N 0 0 0 0 0 0 -0.5677 3.5366 0.6429 H 0 0 0 0 0 0 -1.3695 1.5935 0.4328 C 0 0 0 0 0 0 -2.3903 0.8253 0.1678 N 0 0 0 0 0 0 -0.1361 1.0784 0.7475 N 0 0 0 0 0 0 -5.0011 3.2200 -0.4580 N 0 0 0 0 0 0 -5.6515 2.1060 -0.6216 N 0 0 0 0 0 0 -6.1793 0.1877 1.7952 O 0 0 0 0 0 0 -8.1891 -1.1981 1.2806 O 0 0 0 0 0 0 -8.5844 -1.7178 -1.7117 C 0 0 0 0 0 0 -8.5322 -1.3903 -3.0897 O 0 0 0 0 0 0 -6.2384 -0.2325 -2.5065 H 0 0 0 0 0 0 0.0074 0.0799 0.7867 H 0 0 0 0 0 0 0.6932 1.6044 0.9705 H 0 0 0 0 0 0 -6.3096 0.9934 1.3093 H 0 0 0 0 0 0 -7.7687 -0.5751 1.8744 H 0 0 0 0 0 0 -8.7061 -2.7952 -1.5939 H 0 0 0 0 0 0 -9.4490 -1.2389 -1.2494 H 0 0 0 0 0 0 -9.3955 -1.5027 -3.4603 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 21 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 20 2 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 M END > ZINC01629394 > 3_S_22_5_2_4 > 5_R_21_3_7_6 > 7_R_9_5_1_8 > 2.7658 > 6.7789e-05 > 1 > 3_S_22_5_2_4 > 5_R_21_3_7_6 > 7_R_9_5_1_8 > 3_S_22_5_2_4 > 5_R_21_3_7_6 > 7_R_9_5_1_8 > ZINC01629394-846 $$$$ ZINC01629394 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -6.4314 -0.6534 -1.7494 C 0 0 0 0 0 0 -7.3160 -1.1423 -0.8773 C 0 0 0 0 0 0 -6.6849 -1.4297 0.4616 C 0 0 1 0 0 0 -6.9087 -2.4466 0.7899 H 0 0 0 0 0 0 -5.1725 -1.2509 0.1835 C 0 0 1 0 0 0 -4.7370 -2.2404 0.0312 H 0 0 0 0 0 0 -5.0448 -0.4766 -1.1695 C 0 0 2 0 0 0 -4.3366 -0.9972 -1.8151 H 0 0 0 0 0 0 -4.6144 0.9302 -1.1218 N 0 0 0 0 0 0 -3.5729 1.5418 -0.4514 C 0 0 0 0 0 0 -3.5048 2.8034 -0.9123 C 0 0 0 0 0 0 -2.4429 3.7082 -0.3459 C 0 0 0 0 0 0 -2.3251 4.8660 -0.7448 O 0 0 0 0 0 0 -1.6076 3.1566 0.6544 N 0 0 0 0 0 0 -3.0681 0.2047 0.9636 H 0 0 0 0 0 0 -1.7762 1.9250 1.0404 C 0 0 0 0 0 0 -2.7235 1.0592 0.5175 N 0 0 0 0 0 0 -0.9864 1.3972 2.0260 N 0 0 0 0 0 0 -4.4987 2.9705 -1.8719 N 0 0 0 0 0 0 -5.1378 1.8405 -2.0011 N 0 0 0 0 0 0 -4.5956 -0.7118 1.3530 O 0 0 0 0 0 0 -7.0956 -0.4873 1.4485 O 0 0 0 0 0 0 -8.7870 -1.4284 -1.1285 C 0 0 0 0 0 0 -9.1298 -1.2140 -2.4842 O 0 0 0 0 0 0 -6.6649 -0.3826 -2.7695 H 0 0 0 0 0 0 -1.0262 0.4547 2.3764 H 0 0 0 0 0 0 -0.2661 1.9584 2.4562 H 0 0 0 0 0 0 -5.3700 -0.3472 1.7939 H 0 0 0 0 0 0 -8.0264 -0.5754 1.5982 H 0 0 0 0 0 0 -9.0110 -2.4612 -0.8582 H 0 0 0 0 0 0 -9.3904 -0.7796 -0.4923 H 0 0 0 0 0 0 -10.0714 -1.2404 -2.5806 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 21 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 20 2 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 M END > ZINC01629394 > 3_S_22_5_2_4 > 5_R_21_3_7_6 > 7_R_9_5_1_8 > -3.22829 > 0.000125428 > 1 > 3_S_22_5_2_4 > 5_R_21_3_7_6 > 7_R_9_5_1_8 > 3_S_22_5_2_4 > 5_R_21_3_7_6 > 7_R_9_5_1_8 > ZINC01629394-847 $$$$ ZINC01629394 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -6.3616 -0.4950 -1.5521 C 0 0 0 0 0 0 -7.3331 -1.2394 -1.0204 C 0 0 0 0 0 0 -6.9995 -1.6762 0.3846 C 0 0 1 0 0 0 -6.7730 -2.7438 0.3812 H 0 0 0 0 0 0 -5.7480 -0.8305 0.7486 C 0 0 1 0 0 0 -4.9961 -1.4326 1.2624 H 0 0 0 0 0 0 -5.2067 -0.2803 -0.6028 C 0 0 2 0 0 0 -4.3858 -0.9073 -0.9547 H 0 0 0 0 0 0 -4.7166 1.0903 -0.5241 N 0 0 0 0 0 0 -3.4709 1.5110 -0.1048 C 0 0 0 0 0 0 -3.6110 2.9094 -0.1659 C 0 0 0 0 0 0 -2.4701 3.6455 0.2116 C 0 0 0 0 0 0 -2.4768 5.0101 0.1995 O 0 0 0 0 0 0 -1.3616 2.9691 0.5903 N 0 0 0 0 0 0 -3.3185 5.3364 -0.0845 H 0 0 0 0 0 0 -1.3864 1.6384 0.5936 C 0 0 0 0 0 0 -2.3680 0.8028 0.2755 N 0 0 0 0 0 0 -0.2340 1.0398 0.9773 N 0 0 0 0 0 0 -4.8816 3.2566 -0.5920 N 0 0 0 0 0 0 -5.5400 2.1521 -0.7935 N 0 0 0 0 0 0 -6.1571 0.2228 1.6216 O 0 0 0 0 0 0 -8.0418 -1.3982 1.2950 O 0 0 0 0 0 0 -8.6258 -1.6773 -1.6848 C 0 0 0 0 0 0 -8.6855 -1.2543 -3.0360 O 0 0 0 0 0 0 -6.3735 -0.0895 -2.5536 H 0 0 0 0 0 0 -0.2672 0.0606 1.2074 H 0 0 0 0 0 0 0.4643 1.6207 1.4135 H 0 0 0 0 0 0 -6.6586 0.8433 1.1040 H 0 0 0 0 0 0 -7.6416 -0.7974 1.9213 H 0 0 0 0 0 0 -8.7077 -2.7638 -1.6356 H 0 0 0 0 0 0 -9.4670 -1.2608 -1.1285 H 0 0 0 0 0 0 -9.5546 -1.4252 -3.3693 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 21 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 16 18 1 0 0 0 16 17 2 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 20 2 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 M END > ZINC01629394 > 3_S_22_5_2_4 > 5_R_21_3_7_6 > 7_R_9_5_1_8 > -55.5529 > 6.52418e-05 > 1 > 3_S_22_5_2_4 > 5_R_21_3_7_6 > 7_R_9_5_1_8 > 3_S_22_5_2_4 > 5_R_21_3_7_6 > 7_R_9_5_1_8 > ZINC01629394-848 $$$$ ZINC01629754 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.2500 8.2458 -0.1185 C 0 0 0 0 0 0 1.7589 7.3013 0.2300 S 0 0 0 0 0 0 1.1248 5.6027 0.1640 C 0 0 0 0 0 0 2.1706 4.7129 0.4145 N 0 0 0 0 0 0 3.0943 5.0704 0.5914 H 0 0 0 0 0 0 2.0324 3.3793 0.4358 C 0 0 0 0 0 0 2.9853 2.6331 0.6574 O 0 0 0 0 0 0 0.6397 2.8782 0.1693 C 0 0 0 0 0 0 -0.3725 3.8449 -0.0772 C 0 0 0 0 0 0 -0.0939 5.2192 -0.0741 N 0 0 0 0 0 0 -1.6516 3.4807 -0.3291 N 0 0 0 0 0 0 -1.9121 2.1471 -0.3226 C 0 0 0 0 0 0 -0.9018 1.1874 -0.0745 C 0 0 0 0 0 0 0.3793 1.5486 0.1669 N 0 0 0 0 0 0 -3.3483 1.7483 -0.6266 C 0 0 1 0 0 0 -3.3609 0.7633 -1.0968 H 0 0 0 0 0 0 -4.2495 1.7475 0.6398 C 0 0 2 0 0 0 -3.9627 2.5683 1.2999 H 0 0 0 0 0 0 -4.2776 0.4057 1.4060 C 0 0 2 0 0 0 -4.5687 -0.4072 0.7383 H 0 0 0 0 0 0 -5.2071 0.4146 2.6324 C 0 0 0 0 0 0 -4.9364 -0.7380 3.4244 O 0 0 0 0 0 0 -3.0186 0.1018 1.9521 O 0 0 0 0 0 0 -5.5582 2.0177 0.1758 O 0 0 0 0 0 0 -3.9000 2.6822 -1.5531 O 0 0 0 0 0 0 -0.1520 7.9767 -1.0957 H 0 0 0 0 0 0 -0.5106 8.0426 0.6360 H 0 0 0 0 0 0 0.4640 9.3143 -0.1149 H 0 0 0 0 0 0 -1.1194 0.1292 -0.0777 H 0 0 0 0 0 0 -5.0463 1.3111 3.2339 H 0 0 0 0 0 0 -6.2521 0.4224 2.3172 H 0 0 0 0 0 0 -5.5712 -0.7746 4.1266 H 0 0 0 0 0 0 -3.2478 -0.4710 2.6841 H 0 0 0 0 0 0 -5.3899 2.4092 -0.6840 H 0 0 0 0 0 0 -3.3688 3.4639 -1.4210 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 14 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 M END > ZINC01629754 > 15_S_25_17_12_16 > 17_R_24_19_15_18 > 19_S_23_17_21_20 > 14.413 > 5.61466e-05 > 1 > 15_S_25_17_12_16 > 17_R_24_19_15_18 > 19_S_23_17_21_20 > 15_S_25_17_12_16 > 17_R_24_19_15_18 > 19_S_23_17_21_20 > ZINC01629754-849 $$$$ ZINC01631144 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -2.4516 3.9692 2.9931 C 0 0 0 0 0 0 -3.8457 2.8230 3.1677 S 0 0 0 0 0 0 -5.0666 3.6091 3.3798 O 0 0 0 0 0 0 -3.4666 1.7398 4.0821 O 0 0 0 0 0 0 -3.9149 2.2070 1.6071 O 0 0 0 0 0 0 -2.9913 1.1731 1.3359 C 0 0 1 0 0 0 -2.1246 1.1855 1.9990 H 0 0 0 0 0 0 -3.6557 -0.1733 1.3593 C 0 0 1 0 0 0 -4.7319 -0.1676 1.5408 H 0 0 0 0 0 0 -3.2676 -0.9043 0.0918 C 0 0 2 0 0 0 -4.1102 -1.2448 -0.5109 H 0 0 0 0 0 0 -2.6343 -1.9329 1.0196 C 0 0 0 0 0 0 -2.9631 -1.1416 2.1900 O 0 0 0 0 0 0 -2.3210 -0.0511 -0.5558 O 0 0 0 0 0 0 -2.5249 1.2604 -0.1126 C 0 0 2 0 0 0 -3.2196 1.7881 -0.7708 H 0 0 0 0 0 0 -1.2376 1.9948 -0.1980 N 0 0 0 0 0 0 0.0482 1.4983 -0.1686 C 0 0 0 0 0 0 0.9950 2.3996 -0.2345 N 0 0 0 0 0 0 0.3001 3.5980 -0.3361 C 0 0 0 0 0 0 -1.0980 3.3565 -0.3156 C 0 0 0 0 0 0 -2.0820 4.2971 -0.3801 N 0 0 0 0 0 0 -1.5717 5.5289 -0.4897 C 0 0 0 0 0 0 -0.2864 5.8994 -0.5130 N 0 0 0 0 0 0 0.6777 4.9579 -0.4407 C 0 0 0 0 0 0 1.9511 5.3577 -0.4660 N 0 0 0 0 0 0 -2.7020 4.6962 2.2249 H 0 0 0 0 0 0 -2.3084 4.4701 3.9467 H 0 0 0 0 0 0 -1.5562 3.4188 2.7199 H 0 0 0 0 0 0 -1.5589 -2.0530 0.8810 H 0 0 0 0 0 0 -3.1453 -2.8969 1.0181 H 0 0 0 0 0 0 0.2587 0.4389 -0.0903 H 0 0 0 0 0 0 -2.2902 6.3342 -0.5678 H 0 0 0 0 0 0 2.6730 4.6527 -0.4278 H 0 0 0 0 0 0 2.1662 6.3364 -0.5626 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 14 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 33 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 34 1 0 0 0 26 35 1 0 0 0 M END > ZINC01631144 > 6_S_5_15_8_7 > 8_R_13_6_10_9 > 10_S_14_8_12_11 > 15_S_14_17_6_16 > -70.6063 > 9.55502e-05 > 1 > 6_S_5_15_8_7 > 8_R_13_6_10_9 > 10_S_14_8_12_11 > 15_S_14_17_6_16 > 6_S_5_15_8_7 > 8_R_13_6_10_9 > 10_S_14_8_12_11 > 15_S_14_17_6_16 > ZINC01631144-850 $$$$ ZINC01632558 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.7627 4.0269 3.3762 C 0 0 0 0 0 0 -4.6757 2.9905 3.1070 C 0 0 0 0 0 0 -4.2008 2.0184 2.2316 C 0 0 0 0 0 0 -2.8908 2.3165 1.8102 C 0 0 0 0 0 0 -2.2515 3.8042 2.5038 S 0 0 0 0 0 0 -2.1661 1.4584 0.8207 C 0 0 1 0 0 0 -2.4957 0.4184 0.8630 H 0 0 0 0 0 0 -2.1897 1.9961 -0.6101 C 0 0 1 0 0 0 -2.1097 3.0843 -0.6084 H 0 0 0 0 0 0 -0.9320 1.3757 -1.2142 C 0 0 1 0 0 0 -0.4833 2.0478 -1.9473 H 0 0 0 0 0 0 -0.0119 1.1200 -0.0003 C 0 0 2 0 0 0 0.2263 0.0573 0.0765 H 0 0 0 0 0 0 -0.7796 1.5136 1.1316 O 0 0 0 0 0 0 1.2743 1.9668 -0.0129 C 0 0 0 0 0 0 2.2563 1.3710 0.8117 O 0 0 0 0 0 0 -1.2707 0.1459 -1.8608 O 0 0 0 0 0 0 -3.2950 1.5675 -1.3734 O 0 0 0 0 0 0 -4.9497 0.9559 1.8873 N 0 0 0 0 0 0 -6.1685 0.8899 2.4157 C 0 0 0 0 0 0 -6.7250 1.7631 3.2560 N 0 0 0 0 0 0 -5.9739 2.8103 3.6005 C 0 0 0 0 0 0 -6.5344 3.6859 4.4370 N 0 0 0 0 0 0 -3.8648 4.8853 4.0217 H 0 0 0 0 0 0 1.6875 2.0229 -1.0208 H 0 0 0 0 0 0 1.0687 2.9884 0.3106 H 0 0 0 0 0 0 2.9160 2.0143 1.0241 H 0 0 0 0 0 0 -0.4715 -0.3119 -2.0813 H 0 0 0 0 0 0 -2.9939 0.7303 -1.7233 H 0 0 0 0 0 0 -6.7704 0.0382 2.1362 H 0 0 0 0 0 0 -6.1540 4.6148 4.4834 H 0 0 0 0 0 0 -7.5269 3.5929 4.5807 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 31 1 0 0 0 23 32 1 0 0 0 M END > ZINC01632558 > 6_R_14_4_8_7 > 8_R_18_6_10_9 > 10_R_17_8_12_11 > 12_R_14_10_15_13 > -60.9785 > 7.64416e-05 > 1 > 6_R_14_4_8_7 > 8_R_18_6_10_9 > 10_R_17_8_12_11 > 12_R_14_10_15_13 > 6_R_14_4_8_7 > 8_R_18_6_10_9 > 10_R_17_8_12_11 > 12_R_14_10_15_13 > ZINC01632558-851 $$$$ ZINC01633651 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.0142 -0.0249 -6.9641 C 0 0 0 0 0 0 2.1731 0.1695 -7.6049 N 0 0 0 0 0 0 3.0635 1.0543 -7.1106 C 0 0 0 0 0 0 2.7482 1.7577 -5.9244 C 0 0 0 0 0 0 1.4820 1.4492 -5.3601 C 0 0 0 0 0 0 0.5728 0.5559 -5.8439 N 0 0 0 0 0 0 1.3889 2.2417 -4.2337 N 0 0 0 0 0 0 2.5755 2.9408 -4.1780 C 0 0 0 0 0 0 3.4114 2.7065 -5.1561 N 0 0 0 0 0 0 0.2919 2.3042 -3.2878 C 0 0 0 0 0 0 0.5225 1.3743 -2.0932 C 0 0 1 0 0 0 0.5772 0.3269 -2.4023 H 0 0 0 0 0 0 1.7118 1.7253 -1.4637 O 0 0 0 0 0 0 1.4125 1.8231 -0.0843 C 0 0 0 0 0 0 0.0406 1.1607 0.0459 C 0 0 2 0 0 0 0.1559 0.0761 0.1047 H 0 0 0 0 0 0 -0.5166 1.5325 -1.1943 O 0 0 0 0 0 0 -0.8099 1.7033 1.2050 C 0 0 0 0 0 0 -1.8588 0.8013 1.5005 O 0 0 0 0 0 0 4.2123 1.2237 -7.7698 N 0 0 0 0 0 0 0.3467 -0.7479 -7.4132 H 0 0 0 0 0 0 2.8027 3.6293 -3.3753 H 0 0 0 0 0 0 -0.6370 2.0216 -3.7856 H 0 0 0 0 0 0 0.1796 3.3290 -2.9328 H 0 0 0 0 0 0 1.3622 2.8796 0.1827 H 0 0 0 0 0 0 2.1728 1.3460 0.5345 H 0 0 0 0 0 0 -0.1982 1.8106 2.1017 H 0 0 0 0 0 0 -1.2076 2.6899 0.9629 H 0 0 0 0 0 0 -2.4862 1.2301 2.0626 H 0 0 0 0 0 0 4.8825 1.8817 -7.4003 H 0 0 0 0 0 0 4.3870 0.6959 -8.6089 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC01633651 > 11_S_17_13_10_12 > 15_R_17_14_18_16 > -8.3826 > 9.76512e-05 > 1 > 11_S_17_13_10_12 > 15_R_17_14_18_16 > 11_S_17_13_10_12 > 15_R_17_14_18_16 > ZINC01633651-852 $$$$ ZINC01634883 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.5107 0.7026 -1.3502 C 0 0 0 0 0 0 1.3903 1.6586 -1.0304 N 0 0 0 0 0 0 2.3746 1.3873 -0.1490 C 0 0 0 0 0 0 2.4544 0.0917 0.4135 C 0 0 0 0 0 0 1.4593 -0.8204 -0.0253 C 0 0 0 0 0 0 0.4574 -0.5595 -0.9129 N 0 0 0 0 0 0 1.7354 -2.0079 0.6265 N 0 0 0 0 0 0 2.8255 -1.7266 1.4328 C 0 0 0 0 0 0 3.3035 -0.5142 1.3274 N 0 0 0 0 0 0 0.9704 -3.2267 0.5394 C 0 0 1 0 0 0 0.0492 -3.0475 1.0970 H 0 0 0 0 0 0 0.6910 -3.9407 -0.8165 C 0 0 2 0 0 0 -0.3414 -3.7547 -1.1172 H 0 0 0 0 0 0 0.7744 -5.3037 -0.0696 C 0 0 2 0 0 0 -0.2046 -5.5489 0.3435 H 0 0 0 0 0 0 1.6369 -4.5520 0.9654 C 0 0 0 0 0 0 2.5824 -4.8429 1.6969 O 0 0 0 0 0 0 1.4445 -6.5285 -0.6917 C 0 0 0 0 0 0 1.2283 -7.6629 0.1255 O 0 0 0 0 0 0 1.6379 -3.6558 -1.9889 C 0 0 0 0 0 0 1.3436 -4.5285 -3.0589 O 0 0 0 0 0 0 3.2329 2.3635 0.1549 N 0 0 0 0 0 0 -0.2571 0.9907 -2.0559 H 0 0 0 0 0 0 3.2726 -2.4436 2.1099 H 0 0 0 0 0 0 1.0281 -6.7347 -1.6780 H 0 0 0 0 0 0 2.5169 -6.3746 -0.8240 H 0 0 0 0 0 0 1.6897 -8.3998 -0.2468 H 0 0 0 0 0 0 1.5173 -2.6300 -2.3387 H 0 0 0 0 0 0 2.6843 -3.7700 -1.7011 H 0 0 0 0 0 0 1.7814 -4.2134 -3.8370 H 0 0 0 0 0 0 3.9641 2.1680 0.8231 H 0 0 0 0 0 0 3.1231 3.2723 -0.2643 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC01634883 > 10_S_7_16_12_11 > 12_S_20_10_14_13 > 14_S_16_18_12_15 > -10.5835 > 0.000123315 > 1 > 10_S_7_16_12_11 > 12_S_20_10_14_13 > 14_S_16_18_12_15 > 10_S_7_16_12_11 > 12_S_20_10_14_13 > 14_S_16_18_12_15 > ZINC01634883-853 $$$$ ZINC01635268 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -4.4856 -4.8649 2.0839 C 0 0 0 0 0 0 -5.2748 -5.0395 1.0171 N 0 0 0 0 0 0 -5.4726 -4.0134 0.1639 C 0 0 0 0 0 0 -4.8396 -2.7745 0.4197 C 0 0 0 0 0 0 -4.0359 -2.7390 1.5898 C 0 0 0 0 0 0 -3.8223 -3.7668 2.4602 N 0 0 0 0 0 0 -3.5305 -1.4551 1.6397 N 0 0 0 0 0 0 -4.0291 -0.8209 0.5196 C 0 0 0 0 0 0 -4.8172 -1.5474 -0.2303 N 0 0 0 0 0 0 -2.6438 -0.8944 2.6419 C 0 0 0 0 0 0 -1.1895 -0.8303 2.1476 C 0 0 0 0 0 0 -1.1460 -0.1534 0.9357 O 0 0 0 0 0 0 -0.8186 1.1787 1.2588 C 0 0 1 0 0 0 -1.6951 1.6900 1.6618 H 0 0 0 0 0 0 0.1813 0.9464 2.3988 C 0 0 1 0 0 0 0.2488 1.8269 3.0396 H 0 0 0 0 0 0 -0.4241 -0.1387 3.0818 O 0 0 0 0 0 0 1.5849 0.4887 1.9607 C 0 0 0 0 0 0 2.3878 0.3840 3.1156 O 0 0 0 0 0 0 -0.2981 1.9263 0.0212 C 0 0 0 0 0 0 -1.3997 2.3674 -0.7506 O 0 0 0 0 0 0 -6.2624 -4.2185 -0.8929 N 0 0 0 0 0 0 -4.3704 -5.7275 2.7262 H 0 0 0 0 0 0 -3.7763 0.2025 0.2698 H 0 0 0 0 0 0 -2.6837 -1.4981 3.5497 H 0 0 0 0 0 0 -2.9942 0.1044 2.9021 H 0 0 0 0 0 0 -0.7822 -1.8336 2.0042 H 0 0 0 0 0 0 1.5523 -0.4663 1.4341 H 0 0 0 0 0 0 2.0488 1.2147 1.2930 H 0 0 0 0 0 0 1.9025 -0.1326 3.7462 H 0 0 0 0 0 0 0.3552 1.2900 -0.5774 H 0 0 0 0 0 0 0.2780 2.8021 0.3233 H 0 0 0 0 0 0 -1.0819 2.7185 -1.5697 H 0 0 0 0 0 0 -6.4098 -3.4526 -1.5338 H 0 0 0 0 0 0 -6.6897 -5.1196 -1.0285 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC01635268 > 13_R_12_15_20_14 > 15_S_17_13_18_16 > -4.27708 > 7.30091e-05 > 1 > 13_R_12_15_20_14 > 15_S_17_13_18_16 > 13_R_12_15_20_14 > 15_S_17_13_18_16 > ZINC01635268-854 $$$$ ZINC01635702 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -0.5512 7.4005 -2.3786 C 0 0 0 0 0 0 -2.0660 7.6032 -2.4099 C 0 0 0 0 0 0 -2.3829 8.6288 -1.5385 O 0 0 0 0 0 0 -3.6258 8.2986 -0.9505 C 0 0 2 0 0 0 -4.4357 8.8045 -1.4773 H 0 0 0 0 0 0 -3.6351 8.5591 0.5591 C 0 0 1 0 0 0 -4.6705 8.5906 0.9046 H 0 0 0 0 0 0 -3.0039 7.4098 1.1034 O 0 0 0 0 0 0 -3.4087 6.3021 0.3557 C 0 0 1 0 0 0 -4.2694 5.8143 0.8160 H 0 0 0 0 0 0 -3.6947 6.7908 -1.0767 C 0 0 2 0 0 0 -4.6710 6.4313 -1.4030 H 0 0 0 0 0 0 -2.6718 6.4322 -1.9909 O 0 0 0 0 0 0 -2.3324 5.2680 0.3756 N 0 0 0 0 0 0 -2.4589 3.9589 -0.0137 C 0 0 0 0 0 0 -1.1471 3.4783 0.1476 C 0 0 0 0 0 0 -0.9572 2.1218 -0.1915 C 0 0 0 0 0 0 -2.0118 1.4078 -0.6307 N 0 0 0 0 0 0 -3.2086 1.9998 -0.7333 C 0 0 0 0 0 0 -3.5493 3.2606 -0.4487 N 0 0 0 0 0 0 0.2163 1.4853 -0.1038 N 0 0 0 0 0 0 -0.3210 4.4865 0.6205 N 0 0 0 0 0 0 -1.0489 5.5607 0.7507 N 0 0 0 0 0 0 -2.8798 9.8187 0.9974 C 0 0 0 0 0 0 -3.1258 10.0206 2.3733 O 0 0 0 0 0 0 -2.5851 7.9537 -3.8106 C 0 0 0 0 0 0 -0.2700 6.5733 -3.0302 H 0 0 0 0 0 0 -0.0457 8.3069 -2.7116 H 0 0 0 0 0 0 -0.2279 7.1738 -1.3628 H 0 0 0 0 0 0 -4.0096 1.3688 -1.0909 H 0 0 0 0 0 0 0.3069 0.5203 -0.3795 H 0 0 0 0 0 0 1.0453 1.9765 0.1999 H 0 0 0 0 0 0 -1.8089 9.7199 0.8122 H 0 0 0 0 0 0 -3.2303 10.6892 0.4418 H 0 0 0 0 0 0 -2.8272 9.2403 2.8215 H 0 0 0 0 0 0 -3.6678 8.0756 -3.7996 H 0 0 0 0 0 0 -2.1292 8.8829 -4.1532 H 0 0 0 0 0 0 -2.3306 7.1565 -4.5094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 26 37 1 0 0 0 26 38 1 0 0 0 M END > ZINC01635702 > 4_R_3_11_6_5 > 6_S_8_4_24_7 > 9_S_8_14_11_10 > 11_R_13_9_4_12 > -9.28967 > 7.29873e-05 > 1 > 4_R_3_11_6_5 > 6_S_8_4_24_7 > 9_S_8_14_11_10 > 11_R_13_9_4_12 > 4_R_3_11_6_5 > 6_S_8_4_24_7 > 9_S_8_14_11_10 > 11_R_13_9_4_12 > ZINC01635702-855 $$$$ ZINC01635780 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -1.3065 2.1450 0.1187 C 0 0 0 0 0 0 0.0069 1.3912 0.0567 C 0 0 0 0 0 0 1.2277 2.0892 0.0572 C 0 0 0 0 0 0 2.4539 1.3952 0.0038 C 0 0 0 0 0 0 2.4837 -0.0300 -0.0476 C 0 0 0 0 0 0 1.2372 -0.7254 -0.0395 C 0 0 0 0 0 0 0.0196 -0.0145 0.0093 C 0 0 0 0 0 0 1.0908 -2.5316 -0.0998 S 0 0 0 0 0 0 1.6536 -3.1170 1.1232 O 0 0 0 0 0 0 -0.2661 -2.8797 -0.5428 O 0 0 0 0 0 0 2.1145 -3.0061 -1.3774 N 0 0 0 0 0 0 3.6594 -0.6969 -0.0967 N 0 0 0 0 0 0 3.9458 2.4205 0.0183 S 0 0 0 0 0 0 5.0139 1.7416 -0.7300 O 0 0 0 0 0 0 3.5952 3.8161 -0.2795 O 0 0 0 0 0 0 4.4166 2.3805 1.6518 N 0 0 0 0 0 0 -1.6029 2.3031 1.1562 H 0 0 0 0 0 0 -1.2214 3.1192 -0.3647 H 0 0 0 0 0 0 -2.1007 1.5910 -0.3833 H 0 0 0 0 0 0 1.2341 3.1691 0.1032 H 0 0 0 0 0 0 -0.9124 -0.5618 0.0186 H 0 0 0 0 0 0 2.2447 -4.0140 -1.3109 H 0 0 0 0 0 0 1.6604 -2.7717 -2.2578 H 0 0 0 0 0 0 3.6324 -1.6758 -0.3691 H 0 0 0 0 0 0 4.4681 -0.1943 -0.4581 H 0 0 0 0 0 0 4.7368 1.4396 1.8746 H 0 0 0 0 0 0 5.1635 3.0577 1.7872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 M END > ZINC01635780 > 35.4733 > 0.000151708 > 1 > ZINC01635780-856 $$$$ ZINC01635793 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -2.5547 1.7489 -0.3530 C 0 0 0 0 0 0 -1.2492 2.0455 -0.2695 C 0 0 0 0 0 0 -0.0857 1.1914 -0.3611 C 0 0 0 0 0 0 -0.0877 -0.0160 -0.5981 O 0 0 0 0 0 0 1.2386 1.9141 -0.1252 N 0 0 0 0 0 0 1.2619 3.1565 0.1398 N 0 0 0 0 0 0 0.0578 3.9797 0.2369 N 0 0 0 0 0 0 -1.0777 3.4192 0.0261 C 0 0 0 0 0 0 -2.3478 3.9450 0.0652 N 0 0 0 0 0 0 -2.6687 4.7297 0.6195 H 0 0 0 0 0 0 -3.2452 2.9192 -0.1768 N 0 0 0 0 0 0 -4.6800 3.0531 0.2411 C 0 0 2 0 0 0 -4.8088 2.3369 1.0544 H 0 0 0 0 0 0 -5.6409 2.8681 -0.9383 C 0 0 1 0 0 0 -6.6498 2.7547 -0.5374 H 0 0 0 0 0 0 -5.4843 4.1993 -1.6412 C 0 0 2 0 0 0 -4.5717 4.1925 -2.2417 H 0 0 0 0 0 0 -5.2989 5.1896 -0.4661 C 0 0 2 0 0 0 -4.5342 5.9216 -0.7310 H 0 0 0 0 0 0 -4.8585 4.3809 0.6364 O 0 0 0 0 0 0 -6.5791 5.9080 0.0054 C 0 0 0 0 0 0 -6.2293 6.9957 0.8409 O 0 0 0 0 0 0 -6.5996 4.4218 -2.4882 O 0 0 0 0 0 0 -5.3402 1.8077 -1.8218 O 0 0 0 0 0 0 -2.9897 0.7733 -0.5211 H 0 0 0 0 0 0 -7.1325 6.3160 -0.8407 H 0 0 0 0 0 0 -7.2462 5.2194 0.5254 H 0 0 0 0 0 0 -7.0155 7.3503 1.2287 H 0 0 0 0 0 0 -6.4081 5.1647 -3.0431 H 0 0 0 0 0 0 -5.8808 1.9441 -2.5881 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 23 29 1 0 0 0 24 30 1 0 0 0 M END > ZINC01635793 > 12_S_20_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_R_20_16_21_19 > 74.6719 > 0.000113355 > 1 > 12_S_20_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_R_20_16_21_19 > 12_S_20_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_R_20_16_21_19 > ZINC01635793-857 $$$$ ZINC01636843 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -2.1073 4.9496 1.4862 C 0 0 0 0 0 0 -1.7996 4.5413 0.0440 C 0 0 0 0 0 0 -0.8818 3.3743 -0.0148 C 0 0 0 0 0 0 -1.2160 2.0887 -0.0334 N 0 0 0 0 0 0 -0.0087 1.3967 -0.0191 C 0 0 0 0 0 0 1.0017 2.3332 0.0346 C 0 0 0 0 0 0 0.4588 3.5869 0.0506 O 0 0 0 0 0 0 2.3886 2.2638 0.0789 N 0 0 0 0 0 0 0.0646 -0.0270 -0.0486 C 0 0 0 0 0 0 0.1268 -1.1839 -0.0713 N 0 0 0 0 0 0 -3.0044 6.1326 1.5448 C 0 0 0 0 0 0 -4.3326 6.1338 1.5725 N 0 0 0 0 0 0 -4.6976 7.4766 1.5537 C 0 0 0 0 0 0 -3.5369 8.2176 1.4882 C 0 0 0 0 0 0 -2.4609 7.3757 1.4693 O 0 0 0 0 0 0 -3.2543 9.5768 1.4348 N 0 0 0 0 0 0 -6.0565 7.9070 1.5901 C 0 0 0 0 0 0 -7.1601 8.2594 1.6184 N 0 0 0 0 0 0 -2.5799 4.1238 2.0193 H 0 0 0 0 0 0 -1.1852 5.1860 2.0179 H 0 0 0 0 0 0 -1.3418 5.3711 -0.4952 H 0 0 0 0 0 0 -2.7216 4.2897 -0.4815 H 0 0 0 0 0 0 2.9083 1.3962 0.0672 H 0 0 0 0 0 0 2.9707 3.0890 0.1068 H 0 0 0 0 0 0 -3.9625 10.2988 1.4476 H 0 0 0 0 0 0 -2.3091 9.9317 1.3987 H 0 0 0 0 0 0 1 2 1 0 0 0 1 11 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 3 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 18 3 0 0 0 M END > ZINC01636843 > 22.4621 > 8.10044e-05 > 1 > ZINC01636843-858 $$$$ ZINC01637718 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.2720 -2.2725 8.7940 C 0 0 0 0 0 0 2.5498 -1.2997 7.6685 C 0 0 0 0 0 0 3.5488 -0.4207 7.5320 C 0 0 0 0 0 0 3.2925 0.3681 6.3330 C 0 0 0 0 0 0 4.0196 1.2296 5.8399 O 0 0 0 0 0 0 2.1088 -0.0878 5.8536 N 0 0 0 0 0 0 1.6718 -1.1442 6.6359 N 0 0 0 0 0 0 0.6797 -1.2878 6.7698 H 0 0 0 0 0 0 1.4635 0.2993 4.6803 C 0 0 0 0 0 0 0.9272 -0.6904 3.8600 N 0 0 0 0 0 0 1.0737 -1.6564 4.0994 H 0 0 0 0 0 0 0.2595 -0.4468 2.7198 C 0 0 0 0 0 0 -0.1536 -1.3869 2.0453 O 0 0 0 0 0 0 0.0918 0.9730 2.3797 C 0 0 0 0 0 0 0.6176 1.9128 3.2117 C 0 0 0 0 0 0 1.3040 1.5482 4.3748 N 0 0 0 0 0 0 0.5073 3.4049 2.9549 C 0 0 0 0 0 0 -0.6874 1.3119 1.1141 C 0 0 0 0 0 0 0.1634 1.1526 -0.1516 C 0 0 0 0 0 0 -0.6037 1.5437 -1.2697 O 0 0 0 0 0 0 4.7160 -0.1798 8.4725 C 0 0 0 0 0 0 6.0757 -0.4351 7.8099 C 0 0 0 0 0 0 7.0904 -0.2759 8.7779 O 0 0 0 0 0 0 2.1945 -1.7414 9.7435 H 0 0 0 0 0 0 1.3441 -2.8216 8.6319 H 0 0 0 0 0 0 3.0851 -2.9949 8.8752 H 0 0 0 0 0 0 -0.5256 3.7360 3.0647 H 0 0 0 0 0 0 1.1187 3.9728 3.6576 H 0 0 0 0 0 0 0.8458 3.6500 1.9477 H 0 0 0 0 0 0 -1.0782 2.3273 1.1687 H 0 0 0 0 0 0 -1.5658 0.6672 1.0535 H 0 0 0 0 0 0 0.4833 0.1167 -0.2770 H 0 0 0 0 0 0 1.0607 1.7708 -0.0951 H 0 0 0 0 0 0 -0.1037 1.3865 -2.0573 H 0 0 0 0 0 0 4.6643 0.8489 8.8312 H 0 0 0 0 0 0 4.6080 -0.8202 9.3481 H 0 0 0 0 0 0 6.1237 -1.4443 7.3983 H 0 0 0 0 0 0 6.2492 0.2643 6.9903 H 0 0 0 0 0 0 7.9332 -0.3335 8.3520 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC01637718 > -5.27956 > 8.32171e-05 > 1 > ZINC01637718-859 $$$$ ZINC01637718 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.6615 -2.7849 8.3324 C 0 0 0 0 0 0 2.6980 -1.5413 7.4713 C 0 0 0 0 0 0 3.4272 -0.4265 7.6003 C 0 0 0 0 0 0 3.0626 0.4771 6.5133 C 0 0 0 0 0 0 3.5162 1.6012 6.2772 O 0 0 0 0 0 0 2.1167 -0.1775 5.7954 N 0 0 0 0 0 0 1.9034 -1.4083 6.3726 N 0 0 0 0 0 0 1.1979 -2.0266 5.9838 H 0 0 0 0 0 0 1.4121 0.2336 4.6564 C 0 0 0 0 0 0 0.5468 -0.5781 4.1306 N 0 0 0 0 0 0 2.3930 2.0794 4.6432 H 0 0 0 0 0 0 -0.1629 -0.1717 2.9961 C 0 0 0 0 0 0 -0.9733 -0.9344 2.4789 O 0 0 0 0 0 0 0.1010 1.1750 2.4429 C 0 0 0 0 0 0 1.0238 1.9541 3.0596 C 0 0 0 0 0 0 1.7021 1.4985 4.1738 N 0 0 0 0 0 0 1.4073 3.3555 2.6110 C 0 0 0 0 0 0 -0.6912 1.6211 1.2186 C 0 0 0 0 0 0 -0.2609 0.8921 -0.0613 C 0 0 0 0 0 0 -0.9335 1.4677 -1.1607 O 0 0 0 0 0 0 4.4345 -0.0857 8.6822 C 0 0 0 0 0 0 5.8679 0.0009 8.1443 C 0 0 0 0 0 0 6.7400 0.2796 9.2178 O 0 0 0 0 0 0 2.3631 -2.5315 9.3502 H 0 0 0 0 0 0 1.9555 -3.5189 7.9425 H 0 0 0 0 0 0 3.6484 -3.2470 8.3713 H 0 0 0 0 0 0 0.5514 4.0271 2.6903 H 0 0 0 0 0 0 2.2162 3.7753 3.2101 H 0 0 0 0 0 0 1.7352 3.3446 1.5704 H 0 0 0 0 0 0 -0.5997 2.6963 1.0741 H 0 0 0 0 0 0 -1.7507 1.4388 1.4055 H 0 0 0 0 0 0 -0.5037 -0.1706 -0.0066 H 0 0 0 0 0 0 0.8158 0.9759 -0.2162 H 0 0 0 0 0 0 -0.8247 0.9058 -1.9144 H 0 0 0 0 0 0 4.1470 0.8629 9.1375 H 0 0 0 0 0 0 4.3805 -0.8372 9.4704 H 0 0 0 0 0 0 6.1608 -0.9391 7.6738 H 0 0 0 0 0 0 5.9577 0.7885 7.3944 H 0 0 0 0 0 0 7.6230 0.3606 8.8876 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC01637718 > -14.6735 > 7.55877e-05 > 1 > ZINC01637718-860 $$$$ ZINC01638995 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -2.0865 1.2656 0.6561 C 0 0 0 0 0 0 -3.4269 1.4188 0.5844 C 0 0 0 0 0 0 -4.0142 2.5747 0.0919 N 0 0 0 0 0 0 -3.2034 3.6325 -0.3598 C 0 0 0 0 0 0 -3.6942 4.6720 -0.7925 O 0 0 0 0 0 0 -1.8476 3.4633 -0.2853 N 0 0 0 0 0 0 -1.2863 2.3722 0.1849 C 0 0 0 0 0 0 0.0500 2.3283 0.2085 N 0 0 0 0 0 0 -5.4790 2.6541 0.0206 C 0 0 0 0 0 0 -6.0798 2.8476 1.4131 C 0 0 0 0 0 0 -6.0431 1.9332 2.2356 O 0 0 0 0 0 0 -6.6340 4.0337 1.6719 N 0 0 0 0 0 0 -7.2427 4.4294 2.9305 C 0 0 0 0 0 0 -7.0282 5.9340 3.1272 C 0 0 0 0 0 0 -7.5213 6.6214 1.9908 O 0 0 0 0 0 0 -1.6737 0.3489 1.0508 H 0 0 0 0 0 0 -4.0542 0.6090 0.9289 H 0 0 0 0 0 0 0.5493 1.5281 0.5621 H 0 0 0 0 0 0 0.5470 3.1362 -0.1374 H 0 0 0 0 0 0 -5.8317 3.4309 -0.6606 H 0 0 0 0 0 0 -5.8686 1.7226 -0.3914 H 0 0 0 0 0 0 -6.6147 4.7569 0.9640 H 0 0 0 0 0 0 -8.3068 4.1919 2.9001 H 0 0 0 0 0 0 -6.8130 3.8778 3.7691 H 0 0 0 0 0 0 -7.5439 6.2805 4.0241 H 0 0 0 0 0 0 -5.9670 6.1550 3.2556 H 0 0 0 0 0 0 -7.3307 7.5440 2.0830 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 16 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 18 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 9 21 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 M END > ZINC01638995 > -58.684 > 0.000128156 > 1 > ZINC01638995-861 $$$$ ZINC01638996 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -2.4421 1.0763 0.3891 C 0 0 0 0 0 0 -3.6941 1.5577 0.2245 C 0 0 0 0 0 0 -3.9441 2.9056 0.0208 N 0 0 0 0 0 0 -2.8768 3.8204 -0.0109 C 0 0 0 0 0 0 -3.0816 5.0244 -0.1441 O 0 0 0 0 0 0 -1.6142 3.3204 0.1513 N 0 0 0 0 0 0 -1.3688 2.0430 0.3402 C 0 0 0 0 0 0 -0.0913 1.6767 0.4870 N 0 0 0 0 0 0 -5.3267 3.3420 -0.2020 C 0 0 0 0 0 0 -6.0541 3.4460 1.1342 C 0 0 0 0 0 0 -6.8368 2.5668 1.4870 O 0 0 0 0 0 0 -5.7529 4.5115 1.8851 N 0 0 0 0 0 0 -6.3208 4.8024 3.1958 C 0 0 0 0 0 0 -7.6108 5.6312 3.0793 C 0 0 0 0 0 0 -8.2328 5.9441 4.4464 C 0 0 0 0 0 0 -9.3841 6.7423 4.2665 O 0 0 0 0 0 0 -2.2922 0.0180 0.5446 H 0 0 0 0 0 0 -4.5222 0.8637 0.2548 H 0 0 0 0 0 0 0.1731 0.7161 0.6363 H 0 0 0 0 0 0 0.6091 2.4025 0.4398 H 0 0 0 0 0 0 -5.3953 4.2922 -0.7353 H 0 0 0 0 0 0 -5.8460 2.6225 -0.8366 H 0 0 0 0 0 0 -5.0532 5.1432 1.5141 H 0 0 0 0 0 0 -6.5145 3.8736 3.7363 H 0 0 0 0 0 0 -5.5770 5.3490 3.7762 H 0 0 0 0 0 0 -7.3997 6.5637 2.5539 H 0 0 0 0 0 0 -8.3380 5.0918 2.4701 H 0 0 0 0 0 0 -8.5067 5.0217 4.9608 H 0 0 0 0 0 0 -7.5216 6.4759 5.0803 H 0 0 0 0 0 0 -9.7879 6.9010 5.1072 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 19 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 M END > ZINC01638996 > -48.5655 > 0.000110875 > 1 > ZINC01638996-862 $$$$ ZINC01638998 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.7070 -2.3072 -0.3376 C 0 0 0 0 0 0 0.3717 -2.3283 -0.4267 N 0 0 0 0 0 0 -0.3211 -1.1759 -0.3140 C 0 0 0 0 0 0 0.3850 0.0314 -0.1021 C 0 0 0 0 0 0 1.7957 -0.1036 -0.0243 C 0 0 0 0 0 0 2.5127 -1.2578 -0.1426 N 0 0 0 0 0 0 2.2705 1.1771 0.1798 N 0 0 0 0 0 0 1.1523 1.9837 0.1969 C 0 0 0 0 0 0 0.0120 1.3613 0.0461 N 0 0 0 0 0 0 3.6562 1.5890 0.3174 C 0 0 0 0 0 0 4.3342 1.6837 -1.0482 C 0 0 0 0 0 0 4.7638 2.7627 -1.4501 O 0 0 0 0 0 0 4.4297 0.5548 -1.7572 N 0 0 0 0 0 0 5.0717 0.4328 -3.0580 C 0 0 0 0 0 0 6.5879 0.2678 -2.8955 C 0 0 0 0 0 0 6.8531 -1.0122 -2.3550 O 0 0 0 0 0 0 -1.6514 -1.2304 -0.4128 N 0 0 0 0 0 0 2.1971 -3.2668 -0.4377 H 0 0 0 0 0 0 1.2083 3.0569 0.3245 H 0 0 0 0 0 0 3.7016 2.5515 0.8281 H 0 0 0 0 0 0 4.1840 0.8670 0.9420 H 0 0 0 0 0 0 4.0622 -0.2935 -1.3394 H 0 0 0 0 0 0 4.6458 -0.4158 -3.5945 H 0 0 0 0 0 0 4.8553 1.3190 -3.6579 H 0 0 0 0 0 0 7.0787 0.3491 -3.8663 H 0 0 0 0 0 0 7.0067 1.0483 -2.2577 H 0 0 0 0 0 0 7.7793 -1.0813 -2.1776 H 0 0 0 0 0 0 -2.1736 -0.3701 -0.3337 H 0 0 0 0 0 0 -2.1034 -2.1169 -0.5656 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC01638998 > -45.1143 > 0.000111737 > 1 > ZINC01638998-863 $$$$ ZINC01639000 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.8774 -2.2792 -0.5968 C 0 0 0 0 0 0 0.5434 -2.3264 -0.6893 N 0 0 0 0 0 0 -0.1789 -1.2052 -0.4845 C 0 0 0 0 0 0 0.4965 -0.0021 -0.1726 C 0 0 0 0 0 0 1.9103 -0.1069 -0.1041 C 0 0 0 0 0 0 2.6576 -1.2288 -0.3183 N 0 0 0 0 0 0 2.3522 1.1644 0.2070 N 0 0 0 0 0 0 1.2134 1.9380 0.2879 C 0 0 0 0 0 0 0.0898 1.3009 0.0837 N 0 0 0 0 0 0 3.7262 1.6006 0.3859 C 0 0 0 0 0 0 4.4195 1.7953 -0.9616 C 0 0 0 0 0 0 4.8448 2.9024 -1.2801 O 0 0 0 0 0 0 4.5259 0.7170 -1.7472 N 0 0 0 0 0 0 5.1244 0.6970 -3.0749 C 0 0 0 0 0 0 6.6543 0.5730 -2.9990 C 0 0 0 0 0 0 7.3046 0.4938 -4.3868 C 0 0 0 0 0 0 8.8331 0.4054 -4.3149 C 0 0 0 0 0 0 9.3480 0.3064 -5.6248 O 0 0 0 0 0 0 -1.5072 -1.2850 -0.5902 N 0 0 0 0 0 0 2.3883 -3.2171 -0.7709 H 0 0 0 0 0 0 1.2410 2.9980 0.5045 H 0 0 0 0 0 0 3.7423 2.5313 0.9544 H 0 0 0 0 0 0 4.2642 0.8554 0.9732 H 0 0 0 0 0 0 4.0982 -0.1373 -1.4021 H 0 0 0 0 0 0 4.7055 -0.1464 -3.6247 H 0 0 0 0 0 0 4.8415 1.5977 -3.6240 H 0 0 0 0 0 0 7.0602 1.4307 -2.4599 H 0 0 0 0 0 0 6.9225 -0.3124 -2.4213 H 0 0 0 0 0 0 6.9152 -0.3732 -4.9223 H 0 0 0 0 0 0 7.0214 1.3700 -4.9721 H 0 0 0 0 0 0 9.2469 1.2892 -3.8266 H 0 0 0 0 0 0 9.1436 -0.4663 -3.7369 H 0 0 0 0 0 0 10.2929 0.2838 -5.5847 H 0 0 0 0 0 0 -2.0512 -0.4474 -0.4428 H 0 0 0 0 0 0 -1.9376 -2.1667 -0.8164 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC01639000 > -40.6103 > 0.000124262 > 1 > ZINC01639000-864 $$$$ ZINC01639373 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -4.4109 6.6942 0.2034 C 0 0 0 0 0 0 -3.9476 5.2688 0.1304 C 0 0 0 0 0 0 -4.7517 4.0876 0.0459 C 0 0 0 0 0 0 -3.8200 3.0933 0.0072 C 0 0 0 0 0 0 -2.5652 3.6690 0.0694 N 0 0 0 0 0 0 -2.6403 5.0143 0.1428 N 0 0 0 0 0 0 -1.3106 2.9494 0.0584 C 0 0 0 0 0 0 -0.1508 3.7252 0.1271 N 0 0 0 0 0 0 -0.2796 4.7255 0.1804 H 0 0 0 0 0 0 1.1069 3.2403 0.1284 C 0 0 0 0 0 0 2.0661 4.0039 0.1908 O 0 0 0 0 0 0 1.1887 1.7826 0.0507 C 0 0 0 0 0 0 0.0509 1.0565 -0.0143 C 0 0 0 0 0 0 -1.2167 1.6526 -0.0104 N 0 0 0 0 0 0 2.4828 1.1800 0.0465 C 0 0 0 0 0 0 3.4940 0.6146 0.0371 N 0 0 0 0 0 0 -4.0885 1.7598 -0.0860 O 0 0 0 0 0 0 -6.2521 3.9783 0.0115 C 0 0 0 0 0 0 -6.7518 3.5024 -1.3574 C 0 0 0 0 0 0 -8.1637 3.5179 -1.3710 O 0 0 0 0 0 0 -5.1247 6.9134 -0.5905 H 0 0 0 0 0 0 -4.9008 6.8947 1.1561 H 0 0 0 0 0 0 -3.5809 7.3945 0.1034 H 0 0 0 0 0 0 0.0778 -0.0227 -0.0725 H 0 0 0 0 0 0 -3.2569 1.3004 -0.0601 H 0 0 0 0 0 0 -6.6001 3.2857 0.7788 H 0 0 0 0 0 0 -6.7139 4.9370 0.2492 H 0 0 0 0 0 0 -6.3810 4.1547 -2.1494 H 0 0 0 0 0 0 -6.3934 2.4934 -1.5681 H 0 0 0 0 0 0 -8.4658 3.1558 -2.1910 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 14 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 15 16 3 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC01639373 > -5.8379 > 0.000140458 > 1 > ZINC01639373-865 $$$$ ZINC01639373 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -4.5344 6.6021 0.1254 C 0 0 0 0 0 0 -3.9738 5.2107 0.1013 C 0 0 0 0 0 0 -4.6840 3.9691 0.0806 C 0 0 0 0 0 0 -3.6748 3.0525 0.0720 C 0 0 0 0 0 0 -2.4602 3.7202 0.0807 N 0 0 0 0 0 0 -2.6558 5.0550 0.0980 N 0 0 0 0 0 0 -1.1432 3.0950 0.0717 C 0 0 0 0 0 0 -0.0583 3.8223 0.0763 N 0 0 0 0 0 0 -1.9839 1.1935 0.0541 H 0 0 0 0 0 0 1.2164 3.2298 0.0681 C 0 0 0 0 0 0 2.2374 3.9150 0.0719 O 0 0 0 0 0 0 1.2717 1.7626 0.0545 C 0 0 0 0 0 0 0.1218 1.0661 0.0498 C 0 0 0 0 0 0 -1.1029 1.7063 0.0576 N 0 0 0 0 0 0 2.5537 1.1351 0.0462 C 0 0 0 0 0 0 3.5607 0.5624 0.0381 N 0 0 0 0 0 0 -3.8482 1.6972 0.0534 O 0 0 0 0 0 0 -6.1712 3.7502 0.0650 C 0 0 0 0 0 0 -6.7087 3.6990 -1.3702 C 0 0 0 0 0 0 -8.0794 3.3698 -1.3320 O 0 0 0 0 0 0 -5.4567 6.6679 -0.4507 H 0 0 0 0 0 0 -4.7536 6.9137 1.1464 H 0 0 0 0 0 0 -3.8308 7.3210 -0.2959 H 0 0 0 0 0 0 0.0807 -0.0137 0.0399 H 0 0 0 0 0 0 -4.7810 1.5442 0.1118 H 0 0 0 0 0 0 -6.4302 2.8270 0.5842 H 0 0 0 0 0 0 -6.6837 4.5419 0.6130 H 0 0 0 0 0 0 -6.5706 4.6597 -1.8691 H 0 0 0 0 0 0 -6.1792 2.9468 -1.9571 H 0 0 0 0 0 0 -8.4311 3.4031 -2.2105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 15 1 0 0 0 12 13 2 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 15 16 3 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC01639373 > 18.4556 > 9.15491e-05 > 1 > ZINC01639373-866 $$$$ ZINC01639373 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -4.4196 6.6808 0.2162 C 0 0 0 0 0 0 -3.9583 5.2555 0.1387 C 0 0 0 0 0 0 -4.7520 4.0756 0.0516 C 0 0 0 0 0 0 -3.8035 3.0982 0.0106 C 0 0 0 0 0 0 -2.5312 3.6473 0.0719 N 0 0 0 0 0 0 -2.6576 4.9975 0.1489 N 0 0 0 0 0 0 -1.2502 3.0137 0.0636 C 0 0 0 0 0 0 -0.1477 3.7634 0.1051 N 0 0 0 0 0 0 2.9706 3.5294 0.1479 H 0 0 0 0 0 0 1.0501 3.1725 0.1006 C 0 0 0 0 0 0 2.1453 3.9872 0.1448 O 0 0 0 0 0 0 1.1652 1.7760 0.0514 C 0 0 0 0 0 0 -0.0389 1.0660 0.0082 C 0 0 0 0 0 0 -1.2363 1.6772 0.0128 N 0 0 0 0 0 0 2.4364 1.0734 0.0434 C 0 0 0 0 0 0 3.4504 0.5196 0.0372 N 0 0 0 0 0 0 -4.0655 1.7638 -0.0852 O 0 0 0 0 0 0 -6.2506 3.9497 0.0157 C 0 0 0 0 0 0 -6.7428 3.5045 -1.3660 C 0 0 0 0 0 0 -8.1551 3.4926 -1.3813 O 0 0 0 0 0 0 -5.1488 6.8980 -0.5639 H 0 0 0 0 0 0 -4.8883 6.8850 1.1785 H 0 0 0 0 0 0 -3.5899 7.3784 0.0966 H 0 0 0 0 0 0 -0.0518 -0.0138 -0.0319 H 0 0 0 0 0 0 -3.2184 1.3267 -0.0587 H 0 0 0 0 0 0 -6.5895 3.2326 0.7642 H 0 0 0 0 0 0 -6.7230 4.8965 0.2787 H 0 0 0 0 0 0 -6.3835 4.1863 -2.1382 H 0 0 0 0 0 0 -6.3646 2.5093 -1.6053 H 0 0 0 0 0 0 -8.4478 3.1578 -2.2159 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 14 2 0 0 0 7 8 1 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 15 1 0 0 0 12 13 2 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 15 16 3 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC01639373 > -72.2141 > 0.000107556 > 1 > ZINC01639373-867 $$$$ ZINC01639446 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.7696 -2.9506 1.5533 C 0 0 0 0 0 0 -2.9215 -3.2489 2.8488 N 0 0 0 0 0 0 -2.1512 -2.6288 3.7660 C 0 0 0 0 0 0 -1.1995 -1.6752 3.3342 C 0 0 0 0 0 0 -1.1529 -1.4607 1.9306 C 0 0 0 0 0 0 -1.9235 -2.0817 0.9916 N 0 0 0 0 0 0 -0.1702 -0.5026 1.7438 N 0 0 0 0 0 0 0.3033 -0.2230 3.0105 C 0 0 0 0 0 0 -0.2685 -0.8778 3.9864 N 0 0 0 0 0 0 0.2891 0.0633 0.4837 C 0 0 1 0 0 0 -0.3950 -0.2581 -0.3047 H 0 0 0 0 0 0 0.3265 1.6058 0.4836 C 0 0 0 0 0 0 1.7716 1.9959 0.1557 C 0 0 0 0 0 0 2.3432 0.7930 -0.5984 C 0 0 2 0 0 0 1.9648 0.8150 -1.6221 H 0 0 0 0 0 0 1.7099 -0.4002 0.1198 C 0 0 0 0 0 0 3.8777 0.7519 -0.6302 C 0 0 0 0 0 0 4.3563 1.8780 -1.3415 O 0 0 0 0 0 0 6.0171 1.8749 -1.6163 S 0 0 0 0 0 0 6.3793 3.2111 -2.0994 O 0 0 0 0 0 0 6.6639 1.3034 -0.4292 O 0 0 0 0 0 0 6.3504 0.8338 -2.9009 N 0 0 0 0 0 0 -2.3245 -2.9493 5.0505 N 0 0 0 0 0 0 -3.4183 -3.4836 0.8714 H 0 0 0 0 0 0 1.0961 0.4911 3.1870 H 0 0 0 0 0 0 -0.3400 1.9823 -0.2942 H 0 0 0 0 0 0 -0.0080 2.0536 1.4202 H 0 0 0 0 0 0 1.8330 2.9185 -0.4233 H 0 0 0 0 0 0 2.3263 2.1546 1.0817 H 0 0 0 0 0 0 2.2824 -0.6323 1.0192 H 0 0 0 0 0 0 1.7014 -1.3004 -0.4965 H 0 0 0 0 0 0 4.2840 0.7598 0.3827 H 0 0 0 0 0 0 4.2270 -0.1639 -1.1091 H 0 0 0 0 0 0 5.4763 0.4225 -3.2106 H 0 0 0 0 0 0 6.7479 1.4110 -3.6375 H 0 0 0 0 0 0 -1.7502 -2.4882 5.7407 H 0 0 0 0 0 0 -3.0169 -3.6349 5.3032 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC01639446 > 10_S_7_16_12_11 > 14_R_17_16_13_15 > -47.1402 > 4.29822e-05 > 1 > 10_S_7_16_12_11 > 14_R_17_16_13_15 > 10_S_7_16_12_11 > 14_R_17_16_13_15 > ZINC01639446-868 $$$$ ZINC01639450 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.0595 -1.8439 -0.1589 C 0 0 0 0 0 0 3.2580 -1.1030 0.0068 N 0 0 0 0 0 0 4.0903 -1.6697 0.0260 H 0 0 0 0 0 0 3.3769 0.2424 0.1363 C 0 0 0 0 0 0 5.4553 0.5308 0.3294 H 0 0 0 0 0 0 2.1220 0.9309 0.0942 C 0 0 0 0 0 0 1.0192 0.1944 -0.0679 C 0 0 0 0 0 0 0.9239 -1.1777 -0.1968 N 0 0 0 0 0 0 0.0410 1.1746 -0.0740 N 0 0 0 0 0 0 0.6085 2.4240 0.0700 N 0 0 0 0 0 0 1.9045 2.2844 0.1794 N 0 0 0 0 0 0 -1.4013 1.0303 -0.2325 C 0 0 1 0 0 0 -1.6430 -0.0322 -0.2872 H 0 0 0 0 0 0 -2.2112 1.7068 0.9059 C 0 0 0 0 0 0 -3.0034 2.8775 0.2692 C 0 0 2 0 0 0 -4.0697 2.7650 0.4726 H 0 0 0 0 0 0 -2.7634 2.6964 -1.2077 C 0 0 0 0 0 0 -1.9090 1.7111 -1.4767 C 0 0 0 0 0 0 -2.5244 4.2546 0.7532 C 0 0 0 0 0 0 -3.2669 5.2755 0.1150 O 0 0 0 0 0 0 -2.5743 6.7983 0.2768 S 0 0 0 0 0 0 -2.5355 7.1013 1.7114 O 0 0 0 0 0 0 -1.3422 6.7916 -0.5203 O 0 0 0 0 0 0 -3.6021 7.9425 -0.4119 N 0 0 0 0 0 0 2.1453 -2.9289 -0.2466 H 0 0 0 0 0 0 -2.9138 0.9845 1.3241 H 0 0 0 0 0 0 -1.5827 2.0330 1.7361 H 0 0 0 0 0 0 -3.2463 3.3213 -1.9462 H 0 0 0 0 0 0 -1.5949 1.4139 -2.4670 H 0 0 0 0 0 0 -2.6574 4.3495 1.8319 H 0 0 0 0 0 0 -1.4597 4.3839 0.5505 H 0 0 0 0 0 0 -3.9550 8.5205 0.3464 H 0 0 0 0 0 0 -4.3598 7.4538 -0.8782 H 0 0 0 0 0 0 4.5271 0.9236 0.2900 N 0 3 0 0 0 0 4.4135 1.9329 0.3659 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 6 1 0 0 0 4 34 2 0 0 0 5 34 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 32 1 0 0 0 24 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC01639450 > 12_S_9_18_14_13 > 15_R_19_17_14_16 > -3.8037 > 5.77602e-05 > 1 > 12_S_9_18_14_13 > 15_R_19_17_14_16 > 12_S_9_18_14_13 > 15_R_19_17_14_16 > ZINC01639450-869 $$$$ ZINC01640051 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.4718 4.7133 0.8172 C 0 0 0 0 0 0 -1.8766 4.4743 0.2195 C 0 0 2 0 0 0 -2.2664 5.4146 -0.1732 H 0 0 0 0 0 0 -2.8492 3.8324 1.2194 C 0 0 2 0 0 0 -2.7073 4.2266 2.2272 H 0 0 0 0 0 0 -2.5622 2.3367 1.1127 C 0 0 1 0 0 0 -3.4736 1.7420 1.1953 H 0 0 0 0 0 0 -1.9385 2.1811 -0.2968 C 0 0 1 0 0 0 -2.6446 1.6640 -0.9472 H 0 0 0 0 0 0 -1.7866 3.5022 -0.8148 O 0 0 0 0 0 0 -0.5973 1.5063 -0.4078 C 0 0 0 0 0 0 -0.1035 0.2854 -0.0518 C 0 0 0 0 0 0 1.2542 0.2383 -0.4372 C 0 0 0 0 0 0 1.9960 -1.0347 -0.1195 C 0 0 0 0 0 0 3.1817 -1.1972 -0.4074 O 0 0 0 0 0 0 1.2744 -1.9888 0.5071 N 0 0 0 0 0 0 1.7667 -2.8365 0.7245 H 0 0 0 0 0 0 -0.0249 -1.9331 0.8832 C 0 0 0 0 0 0 -0.5610 -2.8681 1.4638 O 0 0 0 0 0 0 -0.7109 -0.8078 0.5982 N 0 0 0 0 0 0 -1.6700 -0.7394 0.9022 H 0 0 0 0 0 0 1.6219 1.3711 -1.0229 N 0 0 0 0 0 0 0.4871 2.1208 -1.0073 N 0 0 0 0 0 0 0.4446 3.0669 -1.3773 H 0 0 0 0 0 0 -1.7062 1.9627 2.1799 O 0 0 0 0 0 0 -4.1892 4.0920 0.8460 O 0 0 0 0 0 0 0.3443 5.3574 -0.1424 O 0 0 0 0 0 0 -0.5445 5.3589 1.6933 H 0 0 0 0 0 0 0.0012 3.7891 1.1502 H 0 0 0 0 0 0 -2.2169 1.9438 2.9765 H 0 0 0 0 0 0 -4.2536 4.9880 0.5480 H 0 0 0 0 0 0 1.2219 5.4381 0.2043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 23 1 0 0 0 11 12 2 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 22 2 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 30 1 0 0 0 26 31 1 0 0 0 27 32 1 0 0 0 M END > ZINC01640051 > 2_R_10_4_1_3 > 4_R_26_6_2_5 > 6_R_25_4_8_7 > 8_S_10_6_11_9 > 35.1012 > 0.000178654 > 1 > 2_R_10_4_1_3 > 4_R_26_6_2_5 > 6_R_25_4_8_7 > 8_S_10_6_11_9 > 2_R_10_4_1_3 > 4_R_26_6_2_5 > 6_R_25_4_8_7 > 8_S_10_6_11_9 > ZINC01640051-870 $$$$ ZINC01642233 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -3.0657 5.7433 1.7234 C 0 0 0 0 0 0 -2.0107 6.2021 0.9041 C 0 0 0 0 0 0 -1.8302 7.6352 0.5547 C 0 0 0 0 0 0 -2.8379 8.8691 1.0409 S 0 0 0 0 0 0 -0.7587 7.9154 -0.2133 N 0 0 0 0 0 0 -0.6108 8.8848 -0.4459 H 0 0 0 0 0 0 0.1460 7.0589 -0.7000 C 0 0 0 0 0 0 1.0860 7.4796 -1.3783 O 0 0 0 0 0 0 -0.0306 5.6861 -0.4129 N 0 0 0 0 0 0 -1.1046 5.2222 0.4240 C 0 0 0 0 0 0 -1.3224 3.9340 0.7716 N 0 0 0 0 0 0 -2.3438 3.6141 1.5472 C 0 0 0 0 0 0 -3.2296 4.4540 2.0421 N 0 0 0 0 0 0 1.0848 4.7940 -0.9520 C 0 0 1 0 0 0 1.2853 5.1380 -1.9690 H 0 0 0 0 0 0 2.3385 4.8443 -0.0503 C 0 0 2 0 0 0 3.1018 5.4596 -0.5312 H 0 0 0 0 0 0 2.7479 3.3784 0.0416 C 0 0 1 0 0 0 3.2085 3.1326 0.9997 H 0 0 0 0 0 0 1.4071 2.6522 -0.1340 C 0 0 1 0 0 0 0.9048 2.6756 0.8338 H 0 0 0 0 0 0 0.6900 3.4567 -1.0659 O 0 0 0 0 0 0 1.4573 1.2093 -0.6501 C 0 0 0 0 0 0 0.1741 0.6476 -0.4849 O 0 0 0 0 0 0 3.6792 3.0758 -0.9834 O 0 0 0 0 0 0 2.0858 5.3742 1.2439 O 0 0 0 0 0 0 -3.8062 6.4073 2.1433 H 0 0 0 0 0 0 -2.4644 2.5700 1.7933 H 0 0 0 0 0 0 2.1740 0.6151 -0.0827 H 0 0 0 0 0 0 1.7507 1.1782 -1.7004 H 0 0 0 0 0 0 -0.4481 1.3100 -0.7610 H 0 0 0 0 0 0 3.9166 2.1626 -0.9271 H 0 0 0 0 0 0 2.9165 5.4643 1.6873 H 0 0 0 0 0 0 1 13 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 23 30 1 0 0 0 24 31 1 0 0 0 25 32 1 0 0 0 26 33 1 0 0 0 M END > ZINC01642233 > 14_R_22_9_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > -75.6597 > 5.40189e-05 > 1 > 14_R_22_9_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > 14_R_22_9_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > ZINC01642233-871 $$$$ ZINC01645563 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 6.2814 1.6527 2.1876 C 0 0 0 0 0 0 4.9716 1.4985 1.9834 N 0 0 0 0 0 0 4.6425 0.6700 0.9823 C 0 0 0 0 0 0 5.6498 0.0172 0.2223 C 0 0 0 0 0 0 6.9854 0.2624 0.5440 C 0 0 0 0 0 0 7.2982 1.0900 1.5386 N 0 0 0 0 0 0 8.0072 -0.2987 -0.1049 N 0 0 0 0 0 0 4.8761 -0.9788 -0.9868 S 0 0 0 0 0 0 3.3184 -0.5637 -0.5366 N 0 0 0 0 0 0 3.3314 0.2756 0.4862 C 0 0 0 0 0 0 2.0267 0.7941 1.0360 C 0 0 1 0 0 0 2.1635 1.1292 2.0651 H 0 0 0 0 0 0 1.4433 1.9327 0.1791 C 0 0 1 0 0 0 1.9200 1.9418 -0.8039 H 0 0 0 0 0 0 -0.0206 1.5607 0.0400 C 0 0 2 0 0 0 -0.5955 1.9081 0.9013 H 0 0 0 0 0 0 0.0375 0.0322 0.0492 C 0 0 1 0 0 0 0.4073 -0.3360 -0.9103 H 0 0 0 0 0 0 1.0025 -0.2088 1.0644 O 0 0 0 0 0 0 -1.2862 -0.6428 0.4497 C 0 0 0 0 0 0 -1.3066 -1.9851 0.0064 O 0 0 0 0 0 0 -0.5233 2.1231 -1.1600 O 0 0 0 0 0 0 1.5123 3.2179 0.7642 O 0 0 0 0 0 0 6.5528 2.3200 2.9917 H 0 0 0 0 0 0 7.8643 -1.0025 -0.8109 H 0 0 0 0 0 0 8.9467 -0.1349 0.2202 H 0 0 0 0 0 0 -1.4330 -0.5941 1.5297 H 0 0 0 0 0 0 -2.1297 -0.1296 -0.0131 H 0 0 0 0 0 0 -1.9706 -2.4602 0.4829 H 0 0 0 0 0 0 -1.3441 1.7061 -1.3762 H 0 0 0 0 0 0 1.0278 3.7952 0.1896 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 M END > ZINC01645563 > 11_S_19_13_10_12 > 13_S_23_15_11_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > -35.5291 > 8.31734e-05 > 1 > 11_S_19_13_10_12 > 13_S_23_15_11_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 11_S_19_13_10_12 > 13_S_23_15_11_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC01645563-872 $$$$ ZINC01645778 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -4.8703 3.1271 -1.5604 C 0 0 0 0 0 0 -4.1038 4.3023 -1.1442 C 0 0 0 0 0 0 -4.3689 5.4573 -1.4702 O 0 0 0 0 0 0 -3.0465 4.0359 -0.3474 N 0 0 0 0 0 0 -2.5098 4.8333 -0.0558 H 0 0 0 0 0 0 -2.6967 2.7482 0.0604 C 0 0 0 0 0 0 -3.3846 1.7175 -0.3079 N 0 0 0 0 0 0 -4.4961 1.8961 -1.1403 C 0 0 0 0 0 0 -5.1629 0.7276 -1.4836 N 0 0 0 0 0 0 -4.8553 -0.6468 -1.0971 C 0 0 0 0 0 0 -5.8844 -1.2085 -0.1045 C 0 0 0 0 0 0 -6.0920 -2.7412 -0.1407 C 0 0 0 0 0 0 -7.5965 -2.5263 0.0107 C 0 0 0 0 0 0 -7.3612 -1.1278 -0.5562 C 0 0 0 0 0 0 -5.5825 -0.6199 1.2863 C 0 0 0 0 0 0 -4.4367 -1.2286 1.8530 O 0 0 0 0 0 0 -1.5841 2.6875 0.8676 N 0 0 0 0 0 0 -5.7281 3.2630 -2.2016 H 0 0 0 0 0 0 -5.9631 0.8105 -2.0935 H 0 0 0 0 0 0 -4.8453 -1.2440 -2.0087 H 0 0 0 0 0 0 -3.8450 -0.7250 -0.6933 H 0 0 0 0 0 0 -5.8300 -3.1876 -1.1013 H 0 0 0 0 0 0 -5.6292 -3.2901 0.6806 H 0 0 0 0 0 0 -7.9241 -2.5207 1.0515 H 0 0 0 0 0 0 -8.2167 -3.1756 -0.6081 H 0 0 0 0 0 0 -7.9426 -0.3383 -0.0788 H 0 0 0 0 0 0 -7.4748 -1.0979 -1.6413 H 0 0 0 0 0 0 -5.4267 0.4584 1.2331 H 0 0 0 0 0 0 -6.4204 -0.7699 1.9679 H 0 0 0 0 0 0 -4.1682 -0.7149 2.5990 H 0 0 0 0 0 0 -1.2325 1.7976 1.1906 H 0 0 0 0 0 0 -1.0099 3.4652 1.1497 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 21 1 0 0 0 11 14 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 M END > ZINC01645778 > -5.46603 > 7.76181e-05 > 1 > ZINC01645778-873 $$$$ ZINC01645973 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.9557 -0.0553 -0.7006 C 0 0 0 0 0 0 -2.5153 1.1741 0.0321 C 0 0 0 0 0 0 -3.3433 1.9889 0.7726 C 0 0 0 0 0 0 -2.4903 3.3471 1.4965 S 0 0 0 0 0 0 -1.0019 2.7992 0.7886 C 0 0 0 0 0 0 -1.1819 1.6722 0.0654 C 0 0 0 0 0 0 -0.0582 1.1145 -0.5724 N 0 0 0 0 0 0 -0.1762 0.2783 -1.1232 H 0 0 0 0 0 0 1.1835 1.6435 -0.5001 C 0 0 0 0 0 0 2.1035 1.0992 -1.1067 O 0 0 0 0 0 0 1.3638 2.8264 0.2867 N 0 0 0 0 0 0 0.2880 3.4732 0.9484 C 0 0 0 0 0 0 0.3979 4.5130 1.6004 O 0 0 0 0 0 0 2.7614 3.4222 0.3599 C 0 0 2 0 0 0 3.4277 2.8100 -0.2489 H 0 0 0 0 0 0 3.3098 3.5661 1.7821 C 0 0 2 0 0 0 2.5569 3.8940 2.4970 H 0 0 0 0 0 0 4.3404 4.6535 1.5434 C 0 0 1 0 0 0 5.2376 4.2189 1.0964 H 0 0 0 0 0 0 3.6743 5.5567 0.4834 C 0 0 1 0 0 0 4.4323 5.9201 -0.2124 H 0 0 0 0 0 0 2.7509 4.7036 -0.2035 O 0 0 0 0 0 0 2.8714 6.7461 1.0405 C 0 0 0 0 0 0 2.4307 7.5273 -0.0502 O 0 0 0 0 0 0 4.6899 5.2706 2.7703 O 0 0 0 0 0 0 3.9932 2.4222 2.2368 O 0 0 0 0 0 0 -2.4254 -0.9373 -0.3410 H 0 0 0 0 0 0 -4.0226 -0.2402 -0.5742 H 0 0 0 0 0 0 -2.7630 0.0352 -1.7698 H 0 0 0 0 0 0 -4.4057 1.8844 0.9436 H 0 0 0 0 0 0 2.0278 6.4229 1.6484 H 0 0 0 0 0 0 3.4976 7.3743 1.6743 H 0 0 0 0 0 0 1.9210 6.9541 -0.6070 H 0 0 0 0 0 0 5.3594 5.9183 2.6034 H 0 0 0 0 0 0 4.4448 2.6867 3.0273 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 26 35 1 0 0 0 M END > ZINC01645973 > 14_S_22_11_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > 2.43657 > 7.65259e-05 > 1 > 14_S_22_11_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > 14_S_22_11_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > ZINC01645973-874 $$$$ ZINC01648706 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -6.1652 6.9344 0.7168 C 0 0 0 0 0 0 -5.9523 5.9424 -0.4375 C 0 0 0 0 0 0 -4.6023 5.2370 -0.3333 C 0 0 0 0 0 0 -3.5676 5.8807 -0.4919 O 0 0 0 0 0 0 -4.6273 3.9296 -0.0388 N 0 0 0 0 0 0 -3.5047 3.1064 -0.0054 C 0 0 0 0 0 0 -3.1773 2.4485 1.1315 C 0 0 0 0 0 0 -2.0788 1.5940 1.2059 N 0 0 0 0 0 0 -1.3464 1.4256 0.1516 C 0 0 0 0 0 0 -1.6500 2.0575 -1.0555 N 0 0 0 0 0 0 -1.0936 1.9003 -1.8763 H 0 0 0 0 0 0 -2.7115 2.8738 -1.2260 C 0 0 0 0 0 0 -2.9758 3.3194 -2.3427 O 0 0 0 0 0 0 -0.2300 0.6229 0.1056 N 0 0 0 0 0 0 -3.8453 2.5592 2.3334 N 0 0 0 0 0 0 -7.4684 7.7271 0.5735 C 0 0 0 0 0 0 -7.6369 8.5393 1.7142 O 0 0 0 0 0 0 -6.1699 6.3922 1.6634 H 0 0 0 0 0 0 -5.3243 7.6291 0.7680 H 0 0 0 0 0 0 -5.9724 6.4725 -1.3904 H 0 0 0 0 0 0 -6.7621 5.2131 -0.4693 H 0 0 0 0 0 0 -5.4989 3.4884 0.1972 H 0 0 0 0 0 0 0.0820 0.1212 0.9242 H 0 0 0 0 0 0 0.3726 0.4903 -0.6906 H 0 0 0 0 0 0 -3.3857 2.1594 3.1388 H 0 0 0 0 0 0 -4.3057 3.4354 2.5320 H 0 0 0 0 0 0 -7.4409 8.3524 -0.3205 H 0 0 0 0 0 0 -8.3240 7.0565 0.4810 H 0 0 0 0 0 0 -8.3987 9.0877 1.5957 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC01648706 > -55.5411 > 0.000173349 > 1 > ZINC01648706-875 $$$$ ZINC01649515 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -5.0811 -2.2312 2.4153 C 0 0 0 0 0 0 -4.0169 -1.1441 2.4264 C 0 0 0 0 0 0 -3.8148 -0.4885 3.4418 O 0 0 0 0 0 0 -3.3418 -0.9508 1.2894 N 0 0 0 0 0 0 -2.2690 0.0236 1.1012 C 0 0 2 0 0 0 -1.6730 0.0120 2.0161 H 0 0 0 0 0 0 -2.8702 1.4434 0.8657 C 0 0 2 0 0 0 -3.7164 1.5891 1.5391 H 0 0 0 0 0 0 -3.3557 1.6831 -0.5785 C 0 0 2 0 0 0 -4.3002 1.1555 -0.7230 H 0 0 0 0 0 0 -2.3217 1.1500 -1.5918 C 0 0 1 0 0 0 -1.4031 1.7365 -1.5257 H 0 0 0 0 0 0 -2.1020 -0.2216 -1.2805 O 0 0 0 0 0 0 -1.3930 -0.4688 -0.0982 C 0 0 1 0 0 0 -1.2765 -1.5530 -0.0305 H 0 0 0 0 0 0 -0.0118 0.0331 -0.1709 N 0 0 0 0 0 0 0.7937 -0.3682 -1.2065 C 0 0 0 0 0 0 0.4354 -1.1267 -2.1047 O 0 0 0 0 0 0 2.0451 0.1346 -1.1920 N 0 0 0 0 0 0 2.6478 -0.1214 -1.9542 H 0 0 0 0 0 0 2.5577 0.9504 -0.2499 C 0 0 0 0 0 0 3.7079 1.3788 -0.3081 O 0 0 0 0 0 0 1.6509 1.2867 0.8781 C 0 0 0 0 0 0 0.4472 0.8112 0.8855 N 0 0 0 0 0 0 -2.8073 1.1350 -3.0461 C 0 0 0 0 0 0 -1.7191 0.7528 -3.8613 O 0 0 0 0 0 0 -3.5714 3.0842 -0.7373 O 0 0 0 0 0 0 -1.9911 2.5006 1.1854 O 0 0 0 0 0 0 -4.6378 -3.2001 2.1861 H 0 0 0 0 0 0 -5.5602 -2.3004 3.3926 H 0 0 0 0 0 0 -5.8501 -2.0091 1.6757 H 0 0 0 0 0 0 -3.5697 -1.5241 0.4921 H 0 0 0 0 0 0 2.0062 1.9227 1.6891 H 0 0 0 0 0 0 -3.6400 0.4431 -3.1797 H 0 0 0 0 0 0 -3.1437 2.1238 -3.3587 H 0 0 0 0 0 0 -1.3323 -0.0269 -3.4754 H 0 0 0 0 0 0 -3.9506 3.2463 -1.5889 H 0 0 0 0 0 0 -2.3602 3.2371 0.7037 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 33 1 0 0 0 25 26 1 0 0 0 25 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 27 37 1 0 0 0 28 38 1 0 0 0 M END > ZINC01649515 > 5_R_4_14_7_6 > 7_R_28_9_5_8 > 9_R_27_11_7_10 > 11_S_13_9_25_12 > 14_R_13_16_5_15 > -0.528191 > 5.04716e-05 > 1 > 5_R_4_14_7_6 > 7_R_28_9_5_8 > 9_R_27_11_7_10 > 11_S_13_9_25_12 > 14_R_13_16_5_15 > 5_R_4_14_7_6 > 7_R_28_9_5_8 > 9_R_27_11_7_10 > 11_S_13_9_25_12 > 14_R_13_16_5_15 > ZINC01649515-876 $$$$ ZINC01650174 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.0140 5.0528 1.4243 C 0 0 0 0 0 0 -0.0832 3.7880 0.6231 C 0 0 0 0 0 0 1.0211 3.4038 -0.3073 C 0 0 0 0 0 0 2.0255 4.0997 -0.4503 O 0 0 0 0 0 0 0.8569 2.2459 -0.9759 N 0 0 0 0 0 0 1.5934 1.9690 -1.5997 H 0 0 0 0 0 0 -0.2105 1.4279 -0.8846 C 0 0 0 0 0 0 -0.2653 0.3843 -1.5324 O 0 0 0 0 0 0 -1.1929 1.8462 -0.0322 N 0 0 0 0 0 0 -1.1142 3.0125 0.7249 N 0 0 0 0 0 0 -2.4115 1.0506 0.0963 C 0 0 2 0 0 0 -2.1060 0.0133 0.2603 H 0 0 0 0 0 0 -3.3041 1.1807 -1.1741 C 0 0 1 0 0 0 -2.7906 0.7041 -2.0099 H 0 0 0 0 0 0 -4.6263 0.4365 -0.9365 C 0 0 1 0 0 0 -4.4284 -0.6362 -0.8912 H 0 0 0 0 0 0 -5.2998 0.8913 0.3626 C 0 0 2 0 0 0 -5.5857 1.9420 0.2885 H 0 0 0 0 0 0 -4.3037 0.6991 1.5275 C 0 0 1 0 0 0 -4.0499 -0.3583 1.6277 H 0 0 0 0 0 0 -3.1386 1.4604 1.2254 O 0 0 0 0 0 0 -4.8355 1.2314 2.8695 C 0 0 0 0 0 0 -4.0765 0.6998 3.9426 O 0 0 0 0 0 0 -6.4591 0.0977 0.5486 O 0 0 0 0 0 0 -5.4375 0.6350 -1.9808 F 0 0 0 0 0 0 -3.5419 2.5302 -1.5445 O 0 0 0 0 0 0 0.1003 5.9173 0.7660 H 0 0 0 0 0 0 -0.8654 5.1928 2.0532 H 0 0 0 0 0 0 0.8921 5.0315 2.0695 H 0 0 0 0 0 0 -4.8150 2.3219 2.8872 H 0 0 0 0 0 0 -5.8728 0.9261 3.0131 H 0 0 0 0 0 0 -4.3381 1.1319 4.7408 H 0 0 0 0 0 0 -6.9973 0.1912 -0.2255 H 0 0 0 0 0 0 -4.1655 2.5262 -2.2561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 26 34 1 0 0 0 M END > ZINC01650174 > 11_S_21_9_13_12 > 13_S_26_15_11_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 27.4383 > 7.15397e-05 > 1 > 11_S_21_9_13_12 > 13_S_26_15_11_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 11_S_21_9_13_12 > 13_S_26_15_11_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC01650174-877 $$$$ ZINC01650175 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.4809 -1.2253 -4.5664 C 0 0 0 0 0 0 3.8694 -1.7569 -4.5056 C 0 0 0 0 0 0 4.4073 -2.2728 -5.4828 O 0 0 0 0 0 0 4.4969 -1.6353 -3.3188 N 0 0 0 0 0 0 5.4386 -1.9798 -3.2584 H 0 0 0 0 0 0 3.9756 -1.0851 -2.2030 C 0 0 0 0 0 0 4.6362 -1.0113 -1.1688 O 0 0 0 0 0 0 2.6892 -0.6325 -2.3272 N 0 0 0 0 0 0 1.9548 -0.6925 -3.5104 N 0 0 0 0 0 0 2.0331 -0.0084 -1.1853 C 0 0 1 0 0 0 2.4534 -0.4116 -0.2591 H 0 0 0 0 0 0 2.1753 1.5322 -1.2785 C 0 0 1 0 0 0 1.7359 1.8634 -2.2211 H 0 0 0 0 0 0 1.4120 2.1604 -0.1017 C 0 0 1 0 0 0 1.4515 3.2492 -0.1599 H 0 0 0 0 0 0 -0.0441 1.6709 -0.1019 C 0 0 1 0 0 0 -0.5495 2.0390 -0.9962 H 0 0 0 0 0 0 -0.0821 0.1236 -0.0948 C 0 0 2 0 0 0 0.3544 -0.2540 0.8324 H 0 0 0 0 0 0 0.6715 -0.3363 -1.2152 O 0 0 0 0 0 0 -1.5051 -0.4399 -0.2600 C 0 0 0 0 0 0 -1.5406 -1.7948 0.1522 O 0 0 0 0 0 0 -0.6926 2.2152 1.0330 O 0 0 0 0 0 0 1.9940 1.8014 1.0492 F 0 0 0 0 0 0 3.5225 1.9684 -1.2315 O 0 0 0 0 0 0 1.9204 -1.2880 -5.4992 H 0 0 0 0 0 0 -2.2082 0.1155 0.3624 H 0 0 0 0 0 0 -1.8437 -0.3427 -1.2923 H 0 0 0 0 0 0 -2.3905 -2.1537 -0.0528 H 0 0 0 0 0 0 -0.1678 2.0008 1.7933 H 0 0 0 0 0 0 3.9219 1.6102 -0.4493 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 25 31 1 0 0 0 M END > ZINC01650175 > 10_R_20_8_12_11 > 12_S_25_14_10_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 30.8068 > 0.000110294 > 1 > 10_R_20_8_12_11 > 12_S_25_14_10_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 10_R_20_8_12_11 > 12_S_25_14_10_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > ZINC01650175-878 $$$$ ZINC01650295 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.0654 -1.1681 -0.6829 C 0 0 0 0 0 0 -0.3292 -0.5676 -0.5714 C 0 0 0 0 0 0 -1.3020 -1.2421 -0.8970 O 0 0 0 0 0 0 -0.3890 0.7017 -0.1342 N 0 0 0 0 0 0 -1.5369 1.5099 0.0860 C 0 0 0 0 0 0 -1.3707 2.9098 0.0425 C 0 0 0 0 0 0 -2.4626 3.7685 0.2732 C 0 0 0 0 0 0 -3.7367 3.2401 0.5708 C 0 0 0 0 0 0 -3.9019 1.8385 0.6274 C 0 0 0 0 0 0 -2.8121 0.9798 0.3912 C 0 0 0 0 0 0 -4.7691 4.0855 0.7671 N 0 0 0 0 0 0 -5.8437 4.0734 1.6466 C 0 0 0 0 0 0 -6.6838 5.1719 1.5020 N 0 0 0 0 0 0 -6.5280 5.8798 0.8072 H 0 0 0 0 0 0 -7.7712 5.3267 2.2731 C 0 0 0 0 0 0 -8.5158 6.2942 2.1491 O 0 0 0 0 0 0 -7.9847 4.3592 3.1797 N 0 0 0 0 0 0 -8.7964 4.4527 3.7710 H 0 0 0 0 0 0 -7.2020 3.2724 3.3556 C 0 0 0 0 0 0 -7.4945 2.4458 4.2146 O 0 0 0 0 0 0 -6.0800 3.1529 2.5296 N 0 0 0 0 0 0 1.5724 -1.1441 0.2816 H 0 0 0 0 0 0 1.0044 -2.2076 -1.0073 H 0 0 0 0 0 0 1.6619 -0.6201 -1.4120 H 0 0 0 0 0 0 0.4995 1.1520 0.0113 H 0 0 0 0 0 0 -0.4039 3.3387 -0.1765 H 0 0 0 0 0 0 -2.3008 4.8356 0.2287 H 0 0 0 0 0 0 -4.8651 1.4057 0.8607 H 0 0 0 0 0 0 -2.9756 -0.0859 0.4596 H 0 0 0 0 0 0 -4.6113 4.9323 0.2527 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M END > ZINC01650295 > -89.8533 > 7.70164e-05 > 1 > ZINC01650295-879 $$$$ ZINC01652209 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 0.0582 0.9930 -0.0347 C 0 0 0 0 0 0 -0.6921 1.5250 1.1563 C 0 0 0 0 0 0 -2.0833 1.8838 1.1239 C 0 0 0 0 0 0 -2.5431 2.3457 2.3379 C 0 0 0 0 0 0 -1.2768 2.3505 3.5392 S 0 0 0 0 0 0 -0.1191 1.7230 2.3936 C 0 0 0 0 0 0 1.2455 1.4530 2.9039 C 0 0 0 0 0 0 1.9120 0.5184 2.4603 O 0 0 0 0 0 0 1.7319 2.3033 3.8192 N 0 0 0 0 0 0 3.0215 2.1415 4.3208 N 0 0 0 0 0 0 -3.8649 2.8664 2.7594 C 0 0 0 0 0 0 -4.5911 3.4634 1.9653 O 0 0 0 0 0 0 -4.2477 2.6071 4.0178 N 0 0 0 0 0 0 -5.4809 3.0529 4.4880 N 0 0 0 0 0 0 -2.9447 1.7657 -0.1043 C 0 0 0 0 0 0 -0.0205 -0.0927 -0.0931 H 0 0 0 0 0 0 1.1192 1.2402 0.0084 H 0 0 0 0 0 0 -0.3171 1.4067 -0.9703 H 0 0 0 0 0 0 1.1841 3.0919 4.1318 H 0 0 0 0 0 0 2.9906 1.4940 5.1062 H 0 0 0 0 0 0 3.5776 1.6899 3.5934 H 0 0 0 0 0 0 -3.6450 2.0934 4.6441 H 0 0 0 0 0 0 -5.7461 3.8635 3.9265 H 0 0 0 0 0 0 -6.1807 2.3346 4.3106 H 0 0 0 0 0 0 -3.9919 1.5963 0.1471 H 0 0 0 0 0 0 -2.8973 2.6751 -0.7036 H 0 0 0 0 0 0 -2.6402 0.9322 -0.7366 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 20 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 M END > ZINC01652209 > 18.0868 > 0.000112711 > 1 > ZINC01652209-880 $$$$ ZINC01654247 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.3214 5.7258 0.9884 C 0 0 0 0 0 0 3.8107 4.4977 1.3211 C 0 0 0 0 0 0 2.4305 4.6036 1.4584 N 0 0 0 0 0 0 2.0999 5.9306 1.2398 C 0 0 0 0 0 0 3.2325 6.6378 0.9392 C 0 0 0 0 0 0 3.0930 8.0786 0.6610 C 0 0 0 0 0 0 4.0453 8.7986 0.3739 O 0 0 0 0 0 0 1.8426 8.5538 0.7417 N 0 0 0 0 0 0 1.7140 9.5349 0.5615 H 0 0 0 0 0 0 0.7443 7.7428 1.0618 C 0 0 0 0 0 0 0.8209 6.4637 1.3075 N 0 0 0 0 0 0 1.4775 3.4991 1.8076 C 0 0 1 0 0 0 0.9324 3.8735 2.6753 H 0 0 0 0 0 0 0.5975 3.1857 0.5901 C 0 0 1 0 0 0 0.5299 4.0338 -0.0928 H 0 0 0 0 0 0 1.3046 1.9984 -0.0405 C 0 0 1 0 0 0 2.0771 2.3547 -0.7249 H 0 0 0 0 0 0 1.9442 1.3010 1.1686 C 0 0 2 0 0 0 1.2095 0.6410 1.6345 H 0 0 0 0 0 0 2.2373 2.3545 2.0820 O 0 0 0 0 0 0 3.2421 0.5442 0.8327 C 0 0 0 0 0 0 3.5033 -0.4440 1.8095 O 0 0 0 0 0 0 0.3513 1.1806 -0.7196 O 0 0 0 0 0 0 -0.7100 2.7833 0.9435 O 0 0 0 0 0 0 5.3626 5.9551 0.8134 H 0 0 0 0 0 0 4.3076 3.5522 1.4801 H 0 0 0 0 0 0 -0.2018 8.2856 1.0868 H 0 0 0 0 0 0 3.1463 0.0383 -0.1286 H 0 0 0 0 0 0 4.0832 1.2333 0.7503 H 0 0 0 0 0 0 4.3988 -0.7360 1.7275 H 0 0 0 0 0 0 0.7674 0.3669 -0.9660 H 0 0 0 0 0 0 -0.8704 2.0558 0.3454 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 M END > ZINC01654247 > 12_R_20_3_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 27.8929 > 9.76575e-05 > 1 > 12_R_20_3_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 12_R_20_3_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > ZINC01654247-881 $$$$ ZINC01654247 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.3901 5.6389 1.5922 C 0 0 0 0 0 0 3.8395 4.4319 1.9545 C 0 0 0 0 0 0 2.4908 4.4368 1.6210 N 0 0 0 0 0 0 2.2305 5.6789 1.0809 C 0 0 0 0 0 0 3.3535 6.4408 1.0320 C 0 0 0 0 0 0 3.2584 7.8200 0.4613 C 0 0 0 0 0 0 4.2697 8.5177 0.4137 O 0 0 0 0 0 0 2.0056 8.2591 -0.0029 N 0 0 0 0 0 0 0.2095 5.5723 0.6234 H 0 0 0 0 0 0 0.9792 7.4607 0.0808 C 0 0 0 0 0 0 1.0296 6.1776 0.6054 N 0 0 0 0 0 0 1.4898 3.3570 1.8587 C 0 0 1 0 0 0 0.8785 3.7208 2.6860 H 0 0 0 0 0 0 0.7170 3.0828 0.5585 C 0 0 1 0 0 0 1.2447 3.4977 -0.3029 H 0 0 0 0 0 0 0.7195 1.5649 0.4969 C 0 0 1 0 0 0 0.6750 1.1938 -0.5285 H 0 0 0 0 0 0 2.0356 1.1869 1.1921 C 0 0 2 0 0 0 1.9707 0.1907 1.6325 H 0 0 0 0 0 0 2.1621 2.1803 2.2067 O 0 0 0 0 0 0 3.2616 1.2588 0.2548 C 0 0 0 0 0 0 4.3551 0.5871 0.8466 O 0 0 0 0 0 0 -0.4104 1.0613 1.2093 O 0 0 0 0 0 0 -0.6237 3.5179 0.6149 O 0 0 0 0 0 0 5.4239 5.9241 1.7242 H 0 0 0 0 0 0 4.2820 3.5624 2.4221 H 0 0 0 0 0 0 -0.0080 7.7663 -0.2704 H 0 0 0 0 0 0 3.0443 0.7607 -0.6910 H 0 0 0 0 0 0 3.5332 2.2880 0.0182 H 0 0 0 0 0 0 5.1359 0.7528 0.3386 H 0 0 0 0 0 0 -0.2325 0.1643 1.4586 H 0 0 0 0 0 0 -1.0724 2.7443 0.9629 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 27 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 M END > ZINC01654247 > 12_R_20_3_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 28.7632 > 0.000131662 > 1 > 12_R_20_3_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 12_R_20_3_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > ZINC01654247-882 $$$$ ZINC01654247 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.3870 5.9536 0.9018 C 0 0 0 0 0 0 3.9312 4.6912 1.1925 C 0 0 0 0 0 0 2.5463 4.7043 1.3430 N 0 0 0 0 0 0 2.0948 6.0014 1.1916 C 0 0 0 0 0 0 3.2288 6.8022 0.9019 C 0 0 0 0 0 0 2.9501 8.1673 0.7006 C 0 0 0 0 0 0 3.9516 9.0434 0.4179 O 0 0 0 0 0 0 1.6864 8.6063 0.7883 N 0 0 0 0 0 0 4.7871 8.6087 0.4226 H 0 0 0 0 0 0 0.7158 7.7413 1.0703 C 0 0 0 0 0 0 0.8129 6.4325 1.2848 N 0 0 0 0 0 0 1.6732 3.5326 1.6626 C 0 0 1 0 0 0 1.1337 3.8268 2.5653 H 0 0 0 0 0 0 0.7564 3.2032 0.4722 C 0 0 1 0 0 0 0.7699 3.9816 -0.2925 H 0 0 0 0 0 0 1.3173 1.8808 -0.0408 C 0 0 1 0 0 0 2.0768 2.0777 -0.7996 H 0 0 0 0 0 0 1.9702 1.2823 1.2126 C 0 0 2 0 0 0 1.2057 0.8345 1.8514 H 0 0 0 0 0 0 2.5090 2.4269 1.8604 O 0 0 0 0 0 0 3.1087 0.2917 0.9114 C 0 0 0 0 0 0 3.3809 -0.5029 2.0486 O 0 0 0 0 0 0 0.2662 1.0731 -0.5732 O 0 0 0 0 0 0 -0.5738 2.9590 0.8706 O 0 0 0 0 0 0 5.4102 6.2521 0.7269 H 0 0 0 0 0 0 4.4828 3.7672 1.3086 H 0 0 0 0 0 0 -0.2803 8.1551 1.1289 H 0 0 0 0 0 0 2.8196 -0.3786 0.1013 H 0 0 0 0 0 0 4.0075 0.8194 0.5896 H 0 0 0 0 0 0 4.1642 -1.0104 1.8983 H 0 0 0 0 0 0 0.6023 0.2073 -0.7550 H 0 0 0 0 0 0 -0.8081 2.1892 0.3544 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 27 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 M END > ZINC01654247 > 12_R_20_3_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > -33.0752 > 5.15823e-05 > 1 > 12_R_20_3_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 12_R_20_3_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > ZINC01654247-883 $$$$ ZINC01654331 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.2723 -4.7268 5.1380 C 0 0 0 0 0 0 2.9125 -3.4970 5.4607 O 0 0 0 0 0 0 2.8820 -2.5187 4.5033 C 0 0 0 0 0 0 3.5210 -1.3543 4.9166 N 0 0 0 0 0 0 3.9416 -1.3194 5.8293 H 0 0 0 0 0 0 3.6129 -0.2565 4.1437 C 0 0 0 0 0 0 4.1960 0.7553 4.5300 O 0 0 0 0 0 0 2.9739 -0.3686 2.8255 C 0 0 0 0 0 0 2.3844 -1.5371 2.4729 C 0 0 0 0 0 0 2.3317 -2.6324 3.3308 N 0 0 0 0 0 0 1.8155 -1.8019 1.2483 N 0 0 0 0 0 0 3.0398 0.7683 2.0423 N 0 0 0 0 0 0 1.8772 1.6080 1.8401 C 0 0 2 0 0 0 1.2425 1.5618 2.7287 H 0 0 0 0 0 0 1.1145 1.2202 0.5659 C 0 0 2 0 0 0 1.8069 0.7818 -0.1564 H 0 0 0 0 0 0 0.6131 2.5634 0.0869 C 0 0 1 0 0 0 -0.2547 2.8880 0.6650 H 0 0 0 0 0 0 1.8261 3.4376 0.3972 C 0 0 2 0 0 0 2.6154 3.2626 -0.3371 H 0 0 0 0 0 0 2.2453 2.9432 1.6693 O 0 0 0 0 0 0 1.5046 4.9304 0.5310 C 0 0 0 0 0 0 2.7121 5.6312 0.7469 O 0 0 0 0 0 0 0.2972 2.4616 -1.2845 O 0 0 0 0 0 0 0.0087 0.3822 0.8159 O 0 0 0 0 0 0 1.2078 -4.5869 4.9411 H 0 0 0 0 0 0 2.7323 -5.2047 4.2712 H 0 0 0 0 0 0 2.3640 -5.4131 5.9796 H 0 0 0 0 0 0 2.2299 -1.3168 0.4621 H 0 0 0 0 0 0 1.6320 -2.7761 1.0477 H 0 0 0 0 0 0 3.7568 1.3227 2.5014 H 0 0 0 0 0 0 1.0358 5.3012 -0.3817 H 0 0 0 0 0 0 0.8123 5.1111 1.3541 H 0 0 0 0 0 0 3.1672 5.1889 1.4505 H 0 0 0 0 0 0 -0.3158 1.7412 -1.3535 H 0 0 0 0 0 0 0.3652 -0.4202 1.1934 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 M END > ZINC01654331 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > -21.5434 > 7.39014e-05 > 1 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > ZINC01654331-884 $$$$ ZINC01654331 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.7756 -4.1303 6.1042 C 0 0 0 0 0 0 2.1784 -4.0214 4.8152 O 0 0 0 0 0 0 2.4693 -2.9002 4.0844 C 0 0 0 0 0 0 3.2528 -1.9535 4.5052 N 0 0 0 0 0 0 1.2098 -3.6878 2.6304 H 0 0 0 0 0 0 3.4726 -0.8499 3.6744 C 0 0 0 0 0 0 4.2177 0.0679 4.0182 O 0 0 0 0 0 0 2.7783 -0.8218 2.3667 C 0 0 0 0 0 0 1.9969 -1.8628 1.9897 C 0 0 0 0 0 0 1.8241 -2.9221 2.8610 N 0 0 0 0 0 0 1.4174 -1.8407 0.7374 N 0 0 0 0 0 0 2.9905 0.3056 1.5878 N 0 0 0 0 0 0 2.0689 1.4220 1.6592 C 0 0 2 0 0 0 1.6620 1.4925 2.6719 H 0 0 0 0 0 0 0.9618 1.3069 0.6092 C 0 0 2 0 0 0 1.3704 0.8789 -0.3090 H 0 0 0 0 0 0 0.5968 2.7593 0.4152 C 0 0 1 0 0 0 -0.0065 3.1261 1.2483 H 0 0 0 0 0 0 1.9864 3.3996 0.4226 C 0 0 2 0 0 0 2.4591 3.2755 -0.5539 H 0 0 0 0 0 0 2.7110 2.6294 1.3867 O 0 0 0 0 0 0 1.9928 4.8684 0.8619 C 0 0 0 0 0 0 3.3084 5.3677 0.7388 O 0 0 0 0 0 0 -0.0988 2.8816 -0.8061 O 0 0 0 0 0 0 -0.1668 0.5993 1.0693 O 0 0 0 0 0 0 3.8653 -4.1451 6.0429 H 0 0 0 0 0 0 2.4692 -3.3133 6.7601 H 0 0 0 0 0 0 2.4596 -5.0630 6.5707 H 0 0 0 0 0 0 1.8581 -1.1922 0.0941 H 0 0 0 0 0 0 1.1746 -2.7118 0.2861 H 0 0 0 0 0 0 3.9048 0.6432 1.8619 H 0 0 0 0 0 0 1.3284 5.4574 0.2279 H 0 0 0 0 0 0 1.6455 4.9729 1.8904 H 0 0 0 0 0 0 3.8819 4.7511 1.1731 H 0 0 0 0 0 0 -0.8190 2.2665 -0.7536 H 0 0 0 0 0 0 0.1381 -0.2832 1.2663 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 M END > ZINC01654331 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > 4.30161 > 0.000106424 > 1 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > ZINC01654331-885 $$$$ ZINC01654331 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.4246 -4.2122 5.7861 C 0 0 0 0 0 0 2.9495 -2.8744 5.8851 O 0 0 0 0 0 0 2.6662 -2.2050 4.7456 C 0 0 0 0 0 0 2.2470 -0.9644 4.9353 N 0 0 0 0 0 0 1.7774 1.5234 3.2353 H 0 0 0 0 0 0 1.9569 -0.2374 3.8505 C 0 0 0 0 0 0 1.5919 1.0549 4.0492 O 0 0 0 0 0 0 2.0561 -0.7774 2.5425 C 0 0 0 0 0 0 2.5152 -2.1075 2.4946 C 0 0 0 0 0 0 2.8195 -2.8222 3.5729 N 0 0 0 0 0 0 2.6454 -2.7380 1.3223 N 0 0 0 0 0 0 1.7930 -0.1379 1.3715 N 0 0 0 0 0 0 1.1596 1.1549 1.2251 C 0 0 2 0 0 0 0.2000 1.1463 1.7504 H 0 0 0 0 0 0 0.9737 1.4972 -0.2576 C 0 0 2 0 0 0 1.7698 1.0411 -0.8513 H 0 0 0 0 0 0 1.1145 3.0032 -0.2305 C 0 0 1 0 0 0 0.2054 3.4762 0.1467 H 0 0 0 0 0 0 2.2604 3.1571 0.7718 C 0 0 2 0 0 0 3.2073 2.8908 0.2975 H 0 0 0 0 0 0 1.9373 2.1761 1.7614 O 0 0 0 0 0 0 2.3351 4.5462 1.4222 C 0 0 0 0 0 0 3.5520 4.6799 2.1329 O 0 0 0 0 0 0 1.4117 3.4510 -1.5353 O 0 0 0 0 0 0 -0.3043 1.1518 -0.7369 O 0 0 0 0 0 0 2.6900 -4.8608 5.3066 H 0 0 0 0 0 0 4.3613 -4.2612 5.2290 H 0 0 0 0 0 0 3.6117 -4.6039 6.7854 H 0 0 0 0 0 0 1.9735 -2.4522 0.6302 H 0 0 0 0 0 0 2.7612 -3.7348 1.4116 H 0 0 0 0 0 0 2.4152 -0.4237 0.6245 H 0 0 0 0 0 0 2.3039 5.3157 0.6492 H 0 0 0 0 0 0 1.4853 4.7144 2.0848 H 0 0 0 0 0 0 3.5684 5.5229 2.5601 H 0 0 0 0 0 0 0.7320 3.0953 -2.0930 H 0 0 0 0 0 0 -0.4470 0.2398 -0.5280 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 M END > ZINC01654331 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > -115.199 > 6.2651e-05 > 1 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > ZINC01654331-886 $$$$ ZINC01654332 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.0714 -5.1563 5.0253 C 0 0 0 0 0 0 2.9649 -3.7844 5.8037 S 0 0 0 0 0 0 2.8863 -2.5417 4.4860 C 0 0 0 0 0 0 3.5257 -1.3690 4.8888 N 0 0 0 0 0 0 3.9483 -1.3285 5.8010 H 0 0 0 0 0 0 3.6225 -0.2675 4.1222 C 0 0 0 0 0 0 4.2076 0.7403 4.5149 O 0 0 0 0 0 0 2.9861 -0.3731 2.8051 C 0 0 0 0 0 0 2.3967 -1.5393 2.4518 C 0 0 0 0 0 0 2.3433 -2.6330 3.3098 N 0 0 0 0 0 0 1.8279 -1.8045 1.2279 N 0 0 0 0 0 0 3.0548 0.7652 2.0240 N 0 0 0 0 0 0 1.8956 1.6117 1.8318 C 0 0 2 0 0 0 1.2739 1.5778 2.7301 H 0 0 0 0 0 0 1.1108 1.2189 0.5730 C 0 0 2 0 0 0 1.7909 0.7794 -0.1603 H 0 0 0 0 0 0 0.5998 2.5603 0.0999 C 0 0 1 0 0 0 -0.2554 2.8872 0.6952 H 0 0 0 0 0 0 1.8198 3.4349 0.3807 C 0 0 2 0 0 0 2.5914 3.2588 -0.3719 H 0 0 0 0 0 0 2.2703 2.9429 1.6432 O 0 0 0 0 0 0 1.5015 4.9278 0.5199 C 0 0 0 0 0 0 2.7137 5.6290 0.7057 O 0 0 0 0 0 0 0.2545 2.4528 -1.2640 O 0 0 0 0 0 0 0.0107 0.3804 0.8450 O 0 0 0 0 0 0 1.0545 -4.8534 4.7741 H 0 0 0 0 0 0 2.5753 -5.4672 4.1098 H 0 0 0 0 0 0 2.0229 -6.0088 5.7021 H 0 0 0 0 0 0 2.2410 -1.3170 0.4428 H 0 0 0 0 0 0 1.6492 -2.7793 1.0270 H 0 0 0 0 0 0 3.7756 1.3136 2.4841 H 0 0 0 0 0 0 1.0109 5.2972 -0.3818 H 0 0 0 0 0 0 0.8291 5.1097 1.3590 H 0 0 0 0 0 0 3.1864 5.1863 1.3975 H 0 0 0 0 0 0 -0.3575 1.7302 -1.3167 H 0 0 0 0 0 0 0.3763 -0.4228 1.2123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 M END > ZINC01654332 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > -26.2784 > 0.000100487 > 1 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > ZINC01654332-887 $$$$ ZINC01654332 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.8492 -5.0879 4.7965 C 0 0 0 0 0 0 2.6176 -3.8226 5.8484 S 0 0 0 0 0 0 2.8701 -2.3902 4.7438 C 0 0 0 0 0 0 3.3927 -1.2670 5.1280 N 0 0 0 0 0 0 2.0122 -3.5037 3.1959 H 0 0 0 0 0 0 3.5411 -0.2166 4.2186 C 0 0 0 0 0 0 4.0469 0.8546 4.5539 O 0 0 0 0 0 0 3.0670 -0.4385 2.8375 C 0 0 0 0 0 0 2.5575 -1.6404 2.4846 C 0 0 0 0 0 0 2.4435 -2.6294 3.4422 N 0 0 0 0 0 0 2.1864 -1.8439 1.1718 N 0 0 0 0 0 0 3.1921 0.6339 1.9672 N 0 0 0 0 0 0 2.0918 1.5623 1.7971 C 0 0 2 0 0 0 1.5590 1.6713 2.7459 H 0 0 0 0 0 0 1.1567 1.1280 0.6673 C 0 0 2 0 0 0 1.7430 0.7024 -0.1502 H 0 0 0 0 0 0 0.5545 2.4543 0.2698 C 0 0 1 0 0 0 -0.1973 2.7753 0.9939 H 0 0 0 0 0 0 1.7921 3.3529 0.3304 C 0 0 2 0 0 0 2.3789 3.2405 -0.5835 H 0 0 0 0 0 0 2.5460 2.8276 1.4279 O 0 0 0 0 0 0 1.4774 4.8269 0.6115 C 0 0 0 0 0 0 2.6812 5.5630 0.5464 O 0 0 0 0 0 0 -0.0079 2.3162 -1.0167 O 0 0 0 0 0 0 0.1340 0.2584 1.0966 O 0 0 0 0 0 0 0.8936 -4.7396 4.4037 H 0 0 0 0 0 0 2.5081 -5.3615 3.9722 H 0 0 0 0 0 0 1.6617 -5.9844 5.3875 H 0 0 0 0 0 0 2.5781 -1.1593 0.5336 H 0 0 0 0 0 0 2.2214 -2.7755 0.7826 H 0 0 0 0 0 0 3.9826 1.1582 2.3215 H 0 0 0 0 0 0 0.7825 5.2160 -0.1341 H 0 0 0 0 0 0 1.0136 4.9504 1.5909 H 0 0 0 0 0 0 3.3131 5.1121 1.0897 H 0 0 0 0 0 0 -0.6033 1.5801 -0.9583 H 0 0 0 0 0 0 0.5742 -0.5220 1.4239 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 M END > ZINC01654332 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > 6.66409 > 0.000120882 > 1 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > ZINC01654332-888 $$$$ ZINC01654332 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.5491 -4.6595 5.5934 C 0 0 0 0 0 0 2.8180 -3.1333 6.2502 S 0 0 0 0 0 0 2.4808 -2.2070 4.7649 C 0 0 0 0 0 0 2.1039 -0.9542 4.9561 N 0 0 0 0 0 0 1.7286 1.5397 3.2397 H 0 0 0 0 0 0 1.8457 -0.2251 3.8651 C 0 0 0 0 0 0 1.5235 1.0799 4.0542 O 0 0 0 0 0 0 1.9345 -0.7774 2.5607 C 0 0 0 0 0 0 2.3477 -2.1236 2.5224 C 0 0 0 0 0 0 2.6222 -2.8422 3.6058 N 0 0 0 0 0 0 2.4629 -2.7644 1.3540 N 0 0 0 0 0 0 1.7006 -0.1366 1.3845 N 0 0 0 0 0 0 1.1139 1.1770 1.2266 C 0 0 2 0 0 0 0.1510 1.2051 1.7450 H 0 0 0 0 0 0 0.9508 1.5180 -0.2597 C 0 0 2 0 0 0 1.7275 1.0218 -0.8468 H 0 0 0 0 0 0 1.1606 3.0163 -0.2431 C 0 0 1 0 0 0 0.2715 3.5339 0.1230 H 0 0 0 0 0 0 2.3042 3.1254 0.7674 C 0 0 2 0 0 0 3.2411 2.8081 0.3046 H 0 0 0 0 0 0 1.9239 2.1723 1.7636 O 0 0 0 0 0 0 2.4414 4.5159 1.4045 C 0 0 0 0 0 0 3.6556 4.5951 2.1278 O 0 0 0 0 0 0 1.4890 3.4397 -1.5485 O 0 0 0 0 0 0 -0.3394 1.2286 -0.7434 O 0 0 0 0 0 0 2.8298 -5.1892 4.9687 H 0 0 0 0 0 0 4.4302 -4.4306 4.9938 H 0 0 0 0 0 0 3.8462 -5.3152 6.4109 H 0 0 0 0 0 0 1.8121 -2.4554 0.6514 H 0 0 0 0 0 0 2.5434 -3.7648 1.4432 H 0 0 0 0 0 0 2.3161 -0.4475 0.6419 H 0 0 0 0 0 0 2.4576 5.2777 0.6235 H 0 0 0 0 0 0 1.5940 4.7337 2.0556 H 0 0 0 0 0 0 3.7117 5.4419 2.5440 H 0 0 0 0 0 0 0.7958 3.1159 -2.1090 H 0 0 0 0 0 0 -0.5236 0.3239 -0.5356 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 M END > ZINC01654332 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > -119.405 > 8.9014e-05 > 1 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > ZINC01654332-889 $$$$ ZINC01654336 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.6918 11.9605 0.3321 C 0 0 0 0 0 0 1.2766 11.1722 -0.7798 O 0 0 0 0 0 0 1.4838 9.8204 -0.6950 C 0 0 0 0 0 0 1.0385 9.1722 -1.8444 N 0 0 0 0 0 0 0.6277 9.7088 -2.5894 H 0 0 0 0 0 0 1.1223 7.8452 -2.0154 C 0 0 0 0 0 0 0.7116 7.2885 -3.0329 O 0 0 0 0 0 0 1.7472 7.0881 -0.8734 C 0 0 0 0 0 0 2.1711 7.8305 0.2626 C 0 0 0 0 0 0 2.0238 9.2248 0.3281 N 0 0 0 0 0 0 2.7344 7.2172 1.3292 N 0 0 0 0 0 0 2.8808 5.8740 1.2547 C 0 0 0 0 0 0 2.4577 5.1309 0.1233 C 0 0 0 0 0 0 1.8870 5.7416 -0.9436 N 0 0 0 0 0 0 2.6021 3.6093 0.0257 C 0 0 2 0 0 0 3.0382 3.3816 -0.9490 H 0 0 0 0 0 0 1.2291 2.8918 0.1502 C 0 0 2 0 0 0 0.7347 3.2117 1.0694 H 0 0 0 0 0 0 1.3243 1.3545 0.1265 C 0 0 0 0 0 0 0.0009 0.8677 0.0850 O 0 0 0 0 0 0 0.3931 3.2263 -0.9496 O 0 0 0 0 0 0 3.4933 3.0829 0.9930 O 0 0 0 0 0 0 1.1627 11.6808 1.2450 H 0 0 0 0 0 0 2.7662 11.8778 0.5067 H 0 0 0 0 0 0 1.4713 13.0092 0.1331 H 0 0 0 0 0 0 3.3357 5.3986 2.1108 H 0 0 0 0 0 0 1.8406 0.9615 1.0032 H 0 0 0 0 0 0 1.8657 1.0124 -0.7569 H 0 0 0 0 0 0 -0.4396 1.4672 -0.5123 H 0 0 0 0 0 0 0.5820 4.1310 -1.1885 H 0 0 0 0 0 0 3.1095 3.1849 1.8509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 14 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC01654336 > 15_R_22_17_13_16 > 17_S_21_15_19_18 > 28.5984 > 4.68478e-05 > 1 > 15_R_22_17_13_16 > 17_S_21_15_19_18 > 15_R_22_17_13_16 > 17_S_21_15_19_18 > ZINC01654336-890 $$$$ ZINC01654558 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -4.0239 0.9408 -3.7378 C 0 0 0 0 0 0 -2.9899 0.3254 -2.9092 N 0 0 0 0 0 0 -2.1357 -0.6580 -3.5657 C 0 0 0 0 0 0 -2.7736 0.7232 -1.5887 C 0 0 0 0 0 0 -1.9944 0.3267 -0.5466 C 0 0 0 0 0 0 -2.5251 1.3592 0.3464 C 0 0 0 0 0 0 -2.3748 1.7266 1.5155 O 0 0 0 0 0 0 -3.3752 1.8102 -0.7970 C 0 0 0 0 0 0 -4.2247 2.6907 -0.9486 O 0 0 0 0 0 0 -0.9909 -0.7819 -0.2703 C 0 0 1 0 0 0 -1.0264 -1.4913 -1.0963 H 0 0 0 0 0 0 0.4419 -0.2705 -0.0724 C 0 0 2 0 0 0 1.1391 -1.0451 -0.3996 H 0 0 0 0 0 0 0.5440 -0.0807 1.4268 C 0 0 1 0 0 0 0.1042 0.8683 1.7380 H 0 0 0 0 0 0 -0.2935 -1.2606 1.9385 C 0 0 2 0 0 0 0.3294 -2.1566 1.9776 H 0 0 0 0 0 0 -1.3033 -1.4625 0.9470 O 0 0 0 0 0 0 -0.9819 -1.0066 3.2872 C 0 0 0 0 0 0 -1.5099 -2.2280 3.7579 O 0 0 0 0 0 0 1.9118 -0.1397 1.7883 O 0 0 0 0 0 0 0.7427 0.9444 -0.7257 O 0 0 0 0 0 0 -3.6799 1.9017 -4.1233 H 0 0 0 0 0 0 -4.2986 0.3136 -4.5872 H 0 0 0 0 0 0 -4.9365 1.1165 -3.1658 H 0 0 0 0 0 0 -2.4021 -1.6668 -3.2478 H 0 0 0 0 0 0 -2.2156 -0.6161 -4.6531 H 0 0 0 0 0 0 -1.0871 -0.4856 -3.3177 H 0 0 0 0 0 0 -0.2651 -0.6361 4.0206 H 0 0 0 0 0 0 -1.7726 -0.2606 3.1987 H 0 0 0 0 0 0 -2.0776 -2.5701 3.0805 H 0 0 0 0 0 0 1.9807 -0.0880 2.7309 H 0 0 0 0 0 0 1.5997 1.2032 -0.4100 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 M END > ZINC01654558 > 10_S_18_12_5_11 > 12_R_22_14_10_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 96.8056 > 0.000109896 > 1 > 10_S_18_12_5_11 > 12_R_22_14_10_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 10_S_18_12_5_11 > 12_R_22_14_10_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > ZINC01654558-891 $$$$ ZINC01654719 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.7750 1.5100 -2.2962 C 0 0 0 0 0 0 -2.2056 1.6517 -1.0018 O 0 0 0 0 0 0 -1.0018 2.3609 -0.9769 C 0 0 0 0 0 0 0.0061 1.5375 -0.1467 C 0 0 2 0 0 0 0.8867 2.1431 0.0647 H 0 0 0 0 0 0 0.3856 0.2273 -0.8904 C 0 0 1 0 0 0 -0.5172 -0.3590 -1.0714 H 0 0 0 0 0 0 1.1848 0.3375 -2.2324 C 0 0 2 0 0 0 0.5295 0.1284 -3.0792 H 0 0 0 0 0 0 2.1711 -0.7738 -2.0811 C 0 0 0 0 0 0 2.1547 -1.2171 -0.8317 C 0 0 0 0 0 0 1.2313 -0.5860 -0.0545 O 0 0 0 0 0 0 1.8673 1.6086 -2.4562 N 0 0 0 0 0 0 2.9376 2.1248 -1.7495 C 0 0 0 0 0 0 3.3624 3.2948 -2.1483 N 0 0 0 0 0 0 2.5202 3.6025 -3.2074 C 0 0 0 0 0 0 1.5813 2.5591 -3.4204 C 0 0 0 0 0 0 0.5954 2.5335 -4.3631 N 0 0 0 0 0 0 0.6146 3.6397 -5.1137 C 0 0 0 0 0 0 1.4341 4.6932 -5.0245 N 0 0 0 0 0 0 2.3995 4.7074 -4.0822 C 0 0 0 0 0 0 3.1975 5.7753 -4.0155 N 0 0 0 0 0 0 -0.6311 1.2029 1.0688 O 0 0 0 0 0 0 -1.1345 3.6007 -0.3624 O 0 0 0 0 0 0 -1.9007 4.5464 -1.0898 C 0 0 0 0 0 0 -3.7184 0.9691 -2.2229 H 0 0 0 0 0 0 -2.9776 2.4755 -2.7603 H 0 0 0 0 0 0 -2.1149 0.9424 -2.9539 H 0 0 0 0 0 0 -0.6192 2.5284 -1.9820 H 0 0 0 0 0 0 2.8070 -1.1241 -2.8815 H 0 0 0 0 0 0 2.7316 -1.9945 -0.3507 H 0 0 0 0 0 0 3.3895 1.6041 -0.9141 H 0 0 0 0 0 0 -0.1295 3.6938 -5.8973 H 0 0 0 0 0 0 3.9161 5.7931 -3.3063 H 0 0 0 0 0 0 3.0712 6.5351 -4.6640 H 0 0 0 0 0 0 -1.5582 1.2743 0.8755 H 0 0 0 0 0 0 -1.8865 5.5025 -0.5667 H 0 0 0 0 0 0 -1.4963 4.7066 -2.0903 H 0 0 0 0 0 0 -2.9414 4.2324 -1.1729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 23 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 13 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC01654719 > 4_S_23_3_6_5 > 6_R_12_4_8_7 > 8_S_13_6_10_9 > 11.3607 > 5.70583e-05 > 1 > 4_S_23_3_6_5 > 6_R_12_4_8_7 > 8_S_13_6_10_9 > 4_S_23_3_6_5 > 6_R_12_4_8_7 > 8_S_13_6_10_9 > ZINC01654719-892 $$$$ ZINC01655126 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.6794 2.0661 0.1736 C 0 0 0 0 0 0 0.7438 2.1598 0.0553 C 0 0 0 0 0 0 1.8675 1.3258 -0.0252 C 0 0 0 0 0 0 3.0856 1.8671 -0.1225 N 0 0 0 0 0 0 3.2053 3.1943 -0.1389 C 0 0 0 0 0 0 2.2521 4.1167 -0.0675 N 0 0 0 0 0 0 1.0256 3.5426 0.0180 C 0 0 0 0 0 0 -0.2206 4.1525 0.1013 N 0 0 0 0 0 0 -1.2404 3.2521 0.2137 N 0 0 0 0 0 0 -0.5193 5.5779 0.1279 C 0 0 0 0 0 0 -0.9759 6.0096 -1.1208 O 0 0 0 0 0 0 -2.3324 5.7020 -1.4209 C 0 0 0 0 0 0 -2.7876 6.5549 -2.6165 C 0 0 1 0 0 0 -1.9659 6.6895 -3.3221 H 0 0 0 0 0 0 -3.9991 5.9625 -3.3528 C 0 0 0 0 0 0 -4.4789 6.9210 -4.2875 O 0 0 0 0 0 0 -3.2437 7.8132 -2.1754 O 0 0 0 0 0 0 1.8137 -0.0068 -0.0080 N 0 0 0 0 0 0 -1.2937 1.1799 0.2380 H 0 0 0 0 0 0 4.2147 3.5708 -0.2153 H 0 0 0 0 0 0 -1.2310 5.7927 0.9261 H 0 0 0 0 0 0 0.4088 6.1081 0.3477 H 0 0 0 0 0 0 -2.3968 4.6477 -1.6892 H 0 0 0 0 0 0 -2.9904 5.8606 -0.5646 H 0 0 0 0 0 0 -3.7202 5.0420 -3.8682 H 0 0 0 0 0 0 -4.7957 5.7137 -2.6490 H 0 0 0 0 0 0 -5.2094 6.5471 -4.7594 H 0 0 0 0 0 0 -3.7658 8.1217 -2.9105 H 0 0 0 0 0 0 0.9500 -0.5190 0.0607 H 0 0 0 0 0 0 2.6704 -0.5354 -0.0711 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC01655126 > 13_R_17_12_15_14 > -90.9257 > 0.000106233 > 1 > 13_R_17_12_15_14 > 13_R_17_12_15_14 > ZINC01655126-893 $$$$ ZINC01655535 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -2.1557 0.2765 -0.1262 C 0 0 0 0 0 0 -1.9469 1.5987 -0.1623 N 0 0 0 0 0 0 -0.6878 2.0694 -0.0806 C 0 0 0 0 0 0 0.3775 1.1517 0.0396 C 0 0 0 0 0 0 0.0033 -0.2047 0.0617 C 0 0 0 0 0 0 -1.2636 -0.7108 -0.0085 N 0 0 0 0 0 0 1.2200 -0.8322 0.1788 N 0 0 0 0 0 0 2.2480 0.0721 0.2330 N 0 0 0 0 0 0 1.7547 1.2744 0.1493 N 0 0 0 0 0 0 1.4598 -2.3125 0.1949 C 0 0 1 0 0 0 0.5174 -2.7363 0.5458 H 0 0 0 0 0 0 1.8937 -2.8154 -1.1872 C 0 0 2 0 0 0 1.6542 -3.8789 -1.2485 H 0 0 0 0 0 0 3.3938 -2.5974 -1.1348 C 0 0 1 0 0 0 3.6489 -1.5632 -1.3743 H 0 0 0 0 0 0 3.7097 -2.9095 0.3364 C 0 0 2 0 0 0 3.8724 -3.9825 0.4519 H 0 0 0 0 0 0 2.5231 -2.5843 1.0653 O 0 0 0 0 0 0 4.9081 -2.1332 0.9008 C 0 0 0 0 0 0 5.2698 -2.6631 2.5639 Cl 0 0 0 0 0 0 4.0115 -3.4837 -2.0493 O 0 0 0 0 0 0 1.3556 -2.1131 -2.2904 O 0 0 0 0 0 0 -0.5310 3.3979 -0.1168 N 0 0 0 0 0 0 -3.1887 -0.0332 -0.1948 H 0 0 0 0 0 0 5.8040 -2.3011 0.3041 H 0 0 0 0 0 0 4.7145 -1.0605 0.9268 H 0 0 0 0 0 0 4.9484 -3.3610 -2.0126 H 0 0 0 0 0 0 1.8128 -2.4364 -3.0557 H 0 0 0 0 0 0 0.3898 3.8095 -0.0658 H 0 0 0 0 0 0 -1.3247 4.0115 -0.2121 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 23 29 1 0 0 0 23 30 1 0 0 0 M END > ZINC01655535 > 10_R_18_7_12_11 > 12_S_22_10_14_13 > 14_S_21_16_12_15 > 16_S_18_19_14_17 > 6.93995 > 0.000119846 > 1 > 10_R_18_7_12_11 > 12_S_22_10_14_13 > 14_S_21_16_12_15 > 16_S_18_19_14_17 > 10_R_18_7_12_11 > 12_S_22_10_14_13 > 14_S_21_16_12_15 > 16_S_18_19_14_17 > ZINC01655535-894 $$$$ ZINC01656344 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 2.4806 4.3012 -1.2427 C 0 0 0 0 0 0 1.2993 3.5135 -1.2501 O 0 0 0 0 0 0 1.4083 2.1734 -0.9510 C 0 0 0 0 0 0 0.2179 1.4210 -0.9533 C 0 0 0 0 0 0 0.2321 0.0441 -0.6611 C 0 0 0 0 0 0 1.4466 -0.6062 -0.3620 C 0 0 0 0 0 0 2.6442 0.1411 -0.3560 C 0 0 0 0 0 0 2.6276 1.5189 -0.6476 C 0 0 0 0 0 0 1.4581 -2.1052 -0.0704 C 0 0 0 0 0 0 2.2439 -2.8798 -1.1603 C 0 0 0 0 0 0 1.5542 -2.8593 -2.5269 C 0 0 0 0 0 0 0.8282 -3.7908 -2.8690 O 0 0 0 0 0 0 1.7992 -1.8096 -3.3225 N 0 0 0 0 0 0 1.2244 -1.7377 -4.5882 N 0 0 0 0 0 0 1.9788 -2.3646 1.3660 C 0 0 0 0 0 0 1.7766 -3.7990 1.8622 C 0 0 0 0 0 0 0.7483 -4.4151 1.5899 O 0 0 0 0 0 0 2.7583 -4.3349 2.5998 N 0 0 0 0 0 0 2.6371 -5.6315 3.0933 N 0 0 0 0 0 0 2.9506 4.3058 -0.2583 H 0 0 0 0 0 0 3.1982 3.9504 -1.9855 H 0 0 0 0 0 0 2.2269 5.3317 -1.4911 H 0 0 0 0 0 0 -0.7183 1.9090 -1.1829 H 0 0 0 0 0 0 -0.6969 -0.5086 -0.6747 H 0 0 0 0 0 0 3.5858 -0.3364 -0.1285 H 0 0 0 0 0 0 3.5649 2.0535 -0.6315 H 0 0 0 0 0 0 0.4226 -2.4523 -0.1075 H 0 0 0 0 0 0 3.2645 -2.5099 -1.2552 H 0 0 0 0 0 0 2.3311 -3.9301 -0.8806 H 0 0 0 0 0 0 2.3557 -1.0315 -2.9960 H 0 0 0 0 0 0 0.9448 -2.6849 -4.8481 H 0 0 0 0 0 0 0.3717 -1.1836 -4.5322 H 0 0 0 0 0 0 3.0309 -2.0908 1.4424 H 0 0 0 0 0 0 1.4404 -1.7198 2.0616 H 0 0 0 0 0 0 3.5865 -3.8070 2.8342 H 0 0 0 0 0 0 1.6414 -5.8189 3.2206 H 0 0 0 0 0 0 2.9648 -6.2863 2.3852 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC01656344 > 0.274346 > 7.82839e-05 > 1 > ZINC01656344-895 $$$$ ZINC01656919 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.5096 1.4036 -3.5101 C 0 0 0 0 0 0 3.1457 0.1813 -3.1885 C 0 0 0 0 0 0 3.5004 -0.9986 -4.0137 C 0 0 0 0 0 0 3.2874 -1.0699 -5.2209 O 0 0 0 0 0 0 4.0694 -1.9776 -3.2889 N 0 0 0 0 0 0 4.3243 -2.8183 -3.7799 H 0 0 0 0 0 0 4.2996 -1.8785 -1.8999 C 0 0 0 0 0 0 4.0057 -0.8365 -1.1656 N 0 0 0 0 0 0 3.3939 0.1965 -1.8595 C 0 0 0 0 0 0 2.8832 1.3857 -1.3791 N 0 0 0 0 0 0 2.3642 2.1333 -2.4013 N 0 0 0 0 0 0 2.8169 1.8627 -0.0060 C 0 0 0 0 0 0 1.7138 1.1766 0.7545 C 0 0 0 0 0 0 1.3048 -0.1257 0.7085 C 0 0 0 0 0 0 0.2207 -0.1650 1.5557 N 0 0 0 0 0 0 0.0103 1.0372 2.1400 N 0 0 0 0 0 0 0.9018 1.8526 1.6675 N 0 0 0 0 0 0 -0.6547 -1.2851 1.8589 C 0 0 0 0 0 0 -0.3905 -2.3375 0.9771 O 0 0 0 0 0 0 -0.9317 -2.1692 -0.3309 C 0 0 0 0 0 0 -0.2907 -3.2007 -1.2756 C 0 0 1 0 0 0 -0.2344 -4.1791 -0.7953 H 0 0 0 0 0 0 -1.0303 -3.3253 -2.6185 C 0 0 0 0 0 0 -0.2075 -4.0486 -3.5281 O 0 0 0 0 0 0 1.0017 -2.7933 -1.6669 O 0 0 0 0 0 0 2.1517 1.7686 -4.4617 H 0 0 0 0 0 0 4.7619 -2.7719 -1.4779 H 0 0 0 0 0 0 2.6703 2.9434 -0.0142 H 0 0 0 0 0 0 3.7803 1.6777 0.4683 H 0 0 0 0 0 0 1.6402 -0.9851 0.1428 H 0 0 0 0 0 0 -0.4335 -1.6121 2.8755 H 0 0 0 0 0 0 -1.6961 -0.9617 1.8079 H 0 0 0 0 0 0 -2.0085 -2.3334 -0.2738 H 0 0 0 0 0 0 -0.7875 -1.1613 -0.7239 H 0 0 0 0 0 0 -1.9881 -3.8313 -2.4860 H 0 0 0 0 0 0 -1.2389 -2.3382 -3.0364 H 0 0 0 0 0 0 -0.6613 -4.1200 -4.3574 H 0 0 0 0 0 0 1.0877 -3.2337 -2.5112 H 0 0 0 0 0 0 1 11 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 25 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 M END > ZINC01656919 > 21_R_25_20_23_22 > -13.1372 > 9.08095e-05 > 1 > 21_R_25_20_23_22 > 21_R_25_20_23_22 > ZINC01656919-896 $$$$ ZINC01656919 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 5.9447 0.9728 -2.1003 C 0 0 0 0 0 0 4.9864 1.4834 -3.0079 C 0 0 0 0 0 0 5.0324 1.8339 -4.4649 C 0 0 0 0 0 0 6.0791 1.6715 -5.0888 O 0 0 0 0 0 0 3.8362 2.3378 -5.0217 N 0 0 0 0 0 0 1.8781 2.2175 -2.3314 H 0 0 0 0 0 0 2.7725 2.4736 -4.2679 C 0 0 0 0 0 0 2.7147 2.1593 -2.9114 N 0 0 0 0 0 0 3.8524 1.6605 -2.3206 C 0 0 0 0 0 0 4.0861 1.2652 -1.0192 N 0 0 0 0 0 0 5.3857 0.8535 -0.8890 N 0 0 0 0 0 0 3.2105 1.2987 0.1417 C 0 0 0 0 0 0 1.8163 0.8523 -0.1986 C 0 0 0 0 0 0 1.2670 -0.3959 -0.1466 C 0 0 0 0 0 0 -0.0268 -0.2024 -0.5828 N 0 0 0 0 0 0 -0.2551 1.0939 -0.8973 N 0 0 0 0 0 0 0.8464 1.7404 -0.6728 N 0 0 0 0 0 0 -1.0862 -1.1784 -0.7447 C 0 0 0 0 0 0 -0.6612 -2.3762 -0.1777 O 0 0 0 0 0 0 -1.5667 -3.4502 -0.3826 C 0 0 0 0 0 0 -0.9474 -4.7393 0.1835 C 0 0 1 0 0 0 -0.4048 -4.5279 1.1066 H 0 0 0 0 0 0 -1.9788 -5.8492 0.4406 C 0 0 0 0 0 0 -1.2823 -7.0492 0.7488 O 0 0 0 0 0 0 -0.0697 -5.3043 -0.7616 O 0 0 0 0 0 0 6.9784 0.7029 -2.2610 H 0 0 0 0 0 0 1.8356 2.8540 -4.6785 H 0 0 0 0 0 0 3.2063 2.3169 0.5309 H 0 0 0 0 0 0 3.6346 0.6658 0.9221 H 0 0 0 0 0 0 1.6492 -1.3669 0.1400 H 0 0 0 0 0 0 -1.9849 -0.8096 -0.2472 H 0 0 0 0 0 0 -1.2735 -1.2965 -1.8138 H 0 0 0 0 0 0 -2.4938 -3.2222 0.1457 H 0 0 0 0 0 0 -1.8154 -3.5733 -1.4385 H 0 0 0 0 0 0 -2.6389 -5.5764 1.2656 H 0 0 0 0 0 0 -2.6042 -6.0099 -0.4396 H 0 0 0 0 0 0 -1.9125 -7.7337 0.9253 H 0 0 0 0 0 0 0.0214 -6.2053 -0.4639 H 0 0 0 0 0 0 1 11 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 9 2 0 0 0 3 5 1 0 0 0 3 4 2 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 25 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 M END > ZINC01656919 > 21_R_25_20_23_22 > -9.99339 > 9.05245e-05 > 1 > 21_R_25_20_23_22 > 21_R_25_20_23_22 > ZINC01656919-897 $$$$ ZINC01656919 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.1495 2.9343 -2.8470 C 0 0 0 0 0 0 4.2042 1.5499 -3.2108 C 0 0 0 0 0 0 4.4279 0.7472 -4.3402 C 0 0 0 0 0 0 4.6869 1.2869 -5.5628 O 0 0 0 0 0 0 4.3904 -0.5859 -4.2123 N 0 0 0 0 0 0 4.6231 2.2259 -5.5712 H 0 0 0 0 0 0 4.1370 -1.1227 -3.0231 C 0 0 0 0 0 0 3.9117 -0.5080 -1.8668 N 0 0 0 0 0 0 3.9463 0.8400 -2.0178 C 0 0 0 0 0 0 3.7568 1.8274 -1.0628 N 0 0 0 0 0 0 3.8943 3.0867 -1.5698 N 0 0 0 0 0 0 3.4476 1.6558 0.3450 C 0 0 0 0 0 0 2.0177 1.2402 0.5317 C 0 0 0 0 0 0 1.4011 0.0716 0.1877 C 0 0 0 0 0 0 0.0974 0.2581 0.5933 N 0 0 0 0 0 0 -0.0747 1.4753 1.1592 N 0 0 0 0 0 0 1.0749 2.0735 1.1336 N 0 0 0 0 0 0 -1.0305 -0.6435 0.4735 C 0 0 0 0 0 0 -0.5657 -1.8600 -0.0190 O 0 0 0 0 0 0 -1.5929 -2.8211 -0.2054 C 0 0 0 0 0 0 -0.9920 -4.0725 -0.8683 C 0 0 1 0 0 0 0.0159 -4.2559 -0.4915 H 0 0 0 0 0 0 -1.8464 -5.3348 -0.6728 C 0 0 0 0 0 0 -1.3231 -6.3677 -1.4973 O 0 0 0 0 0 0 -0.9504 -3.9053 -2.2661 O 0 0 0 0 0 0 4.2921 3.8081 -3.4663 H 0 0 0 0 0 0 4.1209 -2.2022 -2.9908 H 0 0 0 0 0 0 3.6592 2.5836 0.8778 H 0 0 0 0 0 0 4.1196 0.8992 0.7502 H 0 0 0 0 0 0 1.7480 -0.8321 -0.2963 H 0 0 0 0 0 0 -1.4826 -0.7666 1.4591 H 0 0 0 0 0 0 -1.7506 -0.1956 -0.2139 H 0 0 0 0 0 0 -1.9994 -3.0802 0.7735 H 0 0 0 0 0 0 -2.4148 -2.4234 -0.8039 H 0 0 0 0 0 0 -1.8348 -5.6474 0.3726 H 0 0 0 0 0 0 -2.8863 -5.1458 -0.9462 H 0 0 0 0 0 0 -1.8330 -7.1544 -1.3644 H 0 0 0 0 0 0 -0.8569 -4.7971 -2.5894 H 0 0 0 0 0 0 1 11 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 5 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 5 7 2 0 0 0 7 27 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 25 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 M END > ZINC01656919 > 21_R_25_20_23_22 > -96.1194 > 9.18922e-05 > 1 > 21_R_25_20_23_22 > 21_R_25_20_23_22 > ZINC01656919-898 $$$$ ZINC01657406 3D Structure written by MMmdl. 30 33 0 0 1 0 999 V2000 3.8779 4.9147 -5.1211 C 0 0 0 0 0 0 4.9662 5.6053 -4.7491 N 0 0 0 0 0 0 5.2257 5.7826 -3.4360 C 0 0 0 0 0 0 4.3344 5.2287 -2.4900 C 0 0 0 0 0 0 3.2214 4.5183 -3.0240 C 0 0 0 0 0 0 2.9475 4.3366 -4.3497 N 0 0 0 0 0 0 2.5387 4.0903 -1.9083 N 0 0 0 0 0 0 3.2159 4.5495 -0.8593 C 0 0 0 0 0 0 4.3249 5.2458 -1.1002 N 0 0 0 0 0 0 2.4827 4.1346 0.6600 S 0 0 0 0 0 0 1.1924 3.1397 -0.1844 C 0 0 1 0 0 0 0.2067 3.4525 0.1634 H 0 0 0 0 0 0 1.2893 3.3187 -1.7227 C 0 0 2 0 0 0 0.5062 3.9202 -2.1852 H 0 0 0 0 0 0 1.4558 2.0501 -2.2816 O 0 0 0 0 0 0 2.0732 1.1993 -1.3261 C 0 0 1 0 0 0 3.1396 1.4313 -1.2782 H 0 0 0 0 0 0 1.4175 1.6379 -0.0028 C 0 0 2 0 0 0 2.0667 1.4222 0.8474 H 0 0 0 0 0 0 0.1717 1.0005 0.2271 O 0 0 0 0 0 0 1.8756 -0.2655 -1.7406 C 0 0 0 0 0 0 2.7190 -0.5335 -2.8398 O 0 0 0 0 0 0 6.3101 6.4747 -3.0878 N 0 0 0 0 0 0 3.7324 4.8105 -6.1881 H 0 0 0 0 0 0 0.3209 0.0917 0.4388 H 0 0 0 0 0 0 2.1450 -0.9369 -0.9248 H 0 0 0 0 0 0 0.8360 -0.4629 -2.0063 H 0 0 0 0 0 0 2.5214 0.1136 -3.5047 H 0 0 0 0 0 0 6.4976 6.6042 -2.1036 H 0 0 0 0 0 0 6.9170 6.8473 -3.7994 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 23 29 1 0 0 0 23 30 1 0 0 0 M END > ZINC01657406 > 11_R_10_13_18_12 > 13_S_15_7_11_14 > 16_R_15_18_21_17 > 18_S_20_11_16_19 > 31.6537 > 0.000125175 > 1 > 11_R_10_13_18_12 > 13_S_15_7_11_14 > 16_R_15_18_21_17 > 18_S_20_11_16_19 > 11_R_10_13_18_12 > 13_S_15_7_11_14 > 16_R_15_18_21_17 > 18_S_20_11_16_19 > ZINC01657406-899 $$$$ ZINC01658541 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.0654 -0.3822 0.8308 C 0 0 0 0 0 0 1.0971 0.7377 -0.0606 C 0 0 0 0 0 0 2.0269 1.5677 -0.7020 C 0 0 0 0 0 0 1.5957 2.5522 -1.4967 N 0 0 0 0 0 0 0.2841 2.7251 -1.6597 C 0 0 0 0 0 0 -0.7178 2.0380 -1.1238 N 0 0 0 0 0 0 -0.2552 1.0399 -0.3316 C 0 0 0 0 0 0 -0.9692 0.1008 0.3963 N 0 0 0 0 0 0 -0.1654 -0.7522 1.0968 N 0 0 0 0 0 0 -2.4094 -0.0606 0.4601 C 0 0 0 0 0 0 -2.9196 -0.7906 -0.7477 C 0 0 0 0 0 0 -2.3647 -1.8296 -1.4399 C 0 0 0 0 0 0 -3.2750 -2.0737 -2.4457 N 0 0 0 0 0 0 -4.3377 -1.2399 -2.3639 N 0 0 0 0 0 0 -4.1360 -0.4636 -1.3459 N 0 0 0 0 0 0 -3.2237 -3.0670 -3.4994 C 0 0 0 0 0 0 -1.9728 -3.6786 -3.4655 O 0 0 0 0 0 0 -1.8014 -4.6450 -4.4901 C 0 0 0 0 0 0 -0.4362 -5.3196 -4.3058 C 0 0 0 0 0 0 -0.5427 -6.3652 -3.3598 O 0 0 0 0 0 0 3.3493 1.4465 -0.5775 N 0 0 0 0 0 0 1.8933 -0.9159 1.2743 H 0 0 0 0 0 0 -0.0025 3.5377 -2.3109 H 0 0 0 0 0 0 -2.6747 -0.5919 1.3742 H 0 0 0 0 0 0 -2.8584 0.9311 0.5282 H 0 0 0 0 0 0 -1.4510 -2.3934 -1.3194 H 0 0 0 0 0 0 -4.0166 -3.7958 -3.3214 H 0 0 0 0 0 0 -3.3886 -2.5641 -4.4541 H 0 0 0 0 0 0 -2.6046 -5.3845 -4.4892 H 0 0 0 0 0 0 -1.8273 -4.1376 -5.4558 H 0 0 0 0 0 0 -0.1046 -5.7512 -5.2511 H 0 0 0 0 0 0 0.3178 -4.5934 -3.9986 H 0 0 0 0 0 0 0.3244 -6.6712 -3.1412 H 0 0 0 0 0 0 3.7761 0.8023 0.0675 H 0 0 0 0 0 0 3.9458 2.1264 -1.0238 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC01658541 > -100.275 > 0.000107061 > 1 > ZINC01658541-900 $$$$ ZINC01658544 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.2183 2.5063 3.4876 C 0 0 0 0 0 0 -2.9623 1.1832 3.0569 C 0 0 0 0 0 0 -3.0295 -0.1184 3.7652 C 0 0 0 0 0 0 -3.3779 -0.2325 4.9367 O 0 0 0 0 0 0 -2.6543 -1.1452 2.9834 N 0 0 0 0 0 0 -2.6355 -2.0585 3.4068 H 0 0 0 0 0 0 -2.2604 -0.9908 1.6374 C 0 0 0 0 0 0 -2.2202 0.1495 0.9970 N 0 0 0 0 0 0 -2.5724 1.2496 1.7639 C 0 0 0 0 0 0 -2.5598 2.5898 1.4274 N 0 0 0 0 0 0 -2.9716 3.3536 2.4852 N 0 0 0 0 0 0 -2.1831 3.2204 0.1702 C 0 0 0 0 0 0 -0.7726 2.8758 -0.2270 C 0 0 0 0 0 0 0.2677 2.4265 0.5371 C 0 0 0 0 0 0 1.2730 2.2051 -0.3764 N 0 0 0 0 0 0 0.8954 2.5634 -1.6253 N 0 0 0 0 0 0 -0.3366 2.9595 -1.5502 N 0 0 0 0 0 0 2.5959 1.6572 -0.1397 C 0 0 0 0 0 0 2.5027 0.6359 0.8117 O 0 0 0 0 0 0 1.9209 -0.5661 0.3131 C 0 0 0 0 0 0 1.8882 -1.5843 1.4558 C 0 0 0 0 0 0 0.9136 -1.1693 2.3879 O 0 0 0 0 0 0 -3.5463 2.8700 4.4508 H 0 0 0 0 0 0 -1.9830 -1.9327 1.1619 H 0 0 0 0 0 0 -2.2993 4.3007 0.2615 H 0 0 0 0 0 0 -2.8870 2.8905 -0.5939 H 0 0 0 0 0 0 0.3563 2.2142 1.5913 H 0 0 0 0 0 0 3.0292 1.3019 -1.0772 H 0 0 0 0 0 0 3.2222 2.4585 0.2538 H 0 0 0 0 0 0 0.9162 -0.4054 -0.0830 H 0 0 0 0 0 0 2.5328 -0.9548 -0.5024 H 0 0 0 0 0 0 1.6199 -2.5721 1.0793 H 0 0 0 0 0 0 2.8647 -1.6689 1.9349 H 0 0 0 0 0 0 1.1480 -0.2850 2.6381 H 0 0 0 0 0 0 1 11 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC01658544 > -16.335 > 8.61906e-05 > 1 > ZINC01658544-901 $$$$ ZINC01658544 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.8954 0.8925 1.9671 C 0 0 0 0 0 0 -4.1049 1.4867 2.9794 C 0 0 0 0 0 0 -4.2287 1.5618 4.4716 C 0 0 0 0 0 0 -5.1830 1.0173 5.0230 O 0 0 0 0 0 0 -3.2100 2.2709 5.1455 N 0 0 0 0 0 0 -1.3239 3.1414 2.5436 H 0 0 0 0 0 0 -2.2334 2.8165 4.4623 C 0 0 0 0 0 0 -2.1069 2.7621 3.0755 N 0 0 0 0 0 0 -3.0711 2.0790 2.3711 C 0 0 0 0 0 0 -3.2006 1.8569 1.0154 N 0 0 0 0 0 0 -4.3369 1.1318 0.7734 N 0 0 0 0 0 0 -2.3778 2.3196 -0.0909 C 0 0 0 0 0 0 -0.9129 2.2019 0.2229 C 0 0 0 0 0 0 -0.0565 1.1645 -0.0064 C 0 0 0 0 0 0 1.1429 1.6109 0.5071 N 0 0 0 0 0 0 1.0287 2.8580 1.0204 N 0 0 0 0 0 0 -0.2064 3.2223 0.8660 N 0 0 0 0 0 0 2.4247 0.9347 0.5405 C 0 0 0 0 0 0 2.2351 -0.3766 0.1138 O 0 0 0 0 0 0 3.4395 -1.1253 0.0619 C 0 0 0 0 0 0 3.1282 -2.5144 -0.5093 C 0 0 0 0 0 0 3.0933 -2.4510 -1.9215 O 0 0 0 0 0 0 -5.8131 0.3276 2.0446 H 0 0 0 0 0 0 -1.4324 3.3634 4.9627 H 0 0 0 0 0 0 -2.6468 3.3549 -0.3012 H 0 0 0 0 0 0 -2.6261 1.7426 -0.9823 H 0 0 0 0 0 0 -0.1714 0.1908 -0.4629 H 0 0 0 0 0 0 3.1067 1.4660 -0.1263 H 0 0 0 0 0 0 2.8080 0.9606 1.5622 H 0 0 0 0 0 0 4.2047 -0.6235 -0.5335 H 0 0 0 0 0 0 3.8308 -1.2281 1.0753 H 0 0 0 0 0 0 3.9095 -3.2186 -0.2206 H 0 0 0 0 0 0 2.1853 -2.8957 -0.1144 H 0 0 0 0 0 0 2.7783 -3.2763 -2.2582 H 0 0 0 0 0 0 1 11 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 9 2 0 0 0 3 5 1 0 0 0 3 4 2 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 24 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC01658544 > -10.8575 > 7.34023e-05 > 1 > ZINC01658544-902 $$$$ ZINC01658544 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.8964 3.3001 2.8053 C 0 0 0 0 0 0 -3.4990 1.9823 3.2026 C 0 0 0 0 0 0 -3.4480 1.1805 4.3534 C 0 0 0 0 0 0 -3.8635 1.6390 5.5658 O 0 0 0 0 0 0 -2.9800 -0.0716 4.2573 N 0 0 0 0 0 0 -4.1531 2.5344 5.5417 H 0 0 0 0 0 0 -2.5750 -0.5296 3.0776 C 0 0 0 0 0 0 -2.5552 0.0967 1.9066 N 0 0 0 0 0 0 -3.0258 1.3643 2.0244 C 0 0 0 0 0 0 -3.1662 2.3353 1.0447 N 0 0 0 0 0 0 -3.7046 3.4943 1.5228 N 0 0 0 0 0 0 -2.8167 2.2383 -0.3607 C 0 0 0 0 0 0 -1.3289 2.3002 -0.5458 C 0 0 0 0 0 0 -0.3724 1.3882 -0.2030 C 0 0 0 0 0 0 0.8044 1.9817 -0.6058 N 0 0 0 0 0 0 0.5790 3.1871 -1.1781 N 0 0 0 0 0 0 -0.7007 3.3909 -1.1464 N 0 0 0 0 0 0 2.1602 1.4816 -0.4979 C 0 0 0 0 0 0 2.1376 0.3144 0.2614 O 0 0 0 0 0 0 3.4298 -0.2259 0.4874 C 0 0 0 0 0 0 3.2802 -1.5580 1.2331 C 0 0 0 0 0 0 3.0301 -2.5982 0.3084 O 0 0 0 0 0 0 -4.3135 4.0965 3.4046 H 0 0 0 0 0 0 -2.2121 -1.5468 3.0704 H 0 0 0 0 0 0 -3.3143 3.0360 -0.9138 H 0 0 0 0 0 0 -3.2091 1.2964 -0.7442 H 0 0 0 0 0 0 -0.4144 0.4177 0.2733 H 0 0 0 0 0 0 2.5336 1.2815 -1.5039 H 0 0 0 0 0 0 2.7721 2.2489 -0.0201 H 0 0 0 0 0 0 3.9823 -0.3611 -0.4445 H 0 0 0 0 0 0 3.9969 0.4734 1.1037 H 0 0 0 0 0 0 4.2035 -1.7925 1.7645 H 0 0 0 0 0 0 2.4839 -1.4997 1.9766 H 0 0 0 0 0 0 2.7754 -3.3753 0.7823 H 0 0 0 0 0 0 1 11 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 5 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 5 7 2 0 0 0 7 24 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC01658544 > -96.7825 > 0.000102432 > 1 > ZINC01658544-903 $$$$ ZINC01659767 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 2.0321 2.1401 -0.1107 C 0 0 0 0 0 0 1.2742 1.0398 -0.4902 C 0 0 0 0 0 0 -0.0243 0.9958 0.1042 C 0 0 0 0 0 0 -0.5951 -0.1498 -0.3947 C 0 0 0 0 0 0 0.3524 -0.6950 -1.2344 N 0 0 0 0 0 0 0.2067 -1.5716 -1.7297 H 0 0 0 0 0 0 1.5137 -0.0024 -1.3009 N 0 0 0 0 0 0 -1.9388 -0.7740 -0.1858 C 0 0 2 0 0 0 -2.6900 -0.1970 -0.7271 H 0 0 0 0 0 0 -2.3554 -0.9827 1.2827 C 0 0 2 0 0 0 -1.5513 -0.7026 1.9650 H 0 0 0 0 0 0 -2.6587 -2.4791 1.3725 C 0 0 2 0 0 0 -2.3821 -2.8920 2.3440 H 0 0 0 0 0 0 -1.8325 -3.0891 0.2324 C 0 0 1 0 0 0 -2.2793 -4.0116 -0.1411 H 0 0 0 0 0 0 -1.8778 -2.0763 -0.7679 O 0 0 0 0 0 0 -0.3652 -3.3570 0.6349 C 0 0 0 0 0 0 0.3332 -3.9162 -0.4613 O 0 0 0 0 0 0 -4.0523 -2.7205 1.1618 O 0 0 0 0 0 0 -3.5424 -0.3031 1.6182 O 0 0 0 0 0 0 -0.5130 1.9016 0.9703 N 0 0 0 0 0 0 0.3290 2.8976 1.2322 C 0 0 0 0 0 0 1.5590 3.0649 0.7517 N 0 0 0 0 0 0 3.0319 2.2955 -0.4870 H 0 0 0 0 0 0 0.1417 -2.4556 0.9802 H 0 0 0 0 0 0 -0.3338 -4.0695 1.4604 H 0 0 0 0 0 0 1.2177 -4.1239 -0.1944 H 0 0 0 0 0 0 -4.1703 -3.6264 0.9133 H 0 0 0 0 0 0 -4.2130 -0.9596 1.4300 H 0 0 0 0 0 0 -0.0234 3.6526 1.9203 H 0 0 0 0 0 0 1 23 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 M END > ZINC01659767 > 8_R_16_10_4_9 > 10_R_20_12_8_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > -6.6774 > 0.000118399 > 1 > 8_R_16_10_4_9 > 10_R_20_12_8_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > 8_R_16_10_4_9 > 10_R_20_12_8_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > ZINC01659767-904 $$$$ ZINC01659767 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 1.7805 3.1344 -0.0409 C 0 0 0 0 0 0 1.3949 1.7979 0.0959 C 0 0 0 0 0 0 0.0173 1.4774 -0.0391 C 0 0 0 0 0 0 -0.0412 0.0573 0.1468 C 0 0 0 0 0 0 1.2387 -0.4431 0.3964 N 0 0 0 0 0 0 3.0573 0.5406 0.4828 H 0 0 0 0 0 0 2.0566 0.6040 0.3490 N 0 0 0 0 0 0 -1.2465 -0.8365 0.1506 C 0 0 2 0 0 0 -2.0499 -0.3889 -0.4376 H 0 0 0 0 0 0 -1.7411 -1.1488 1.5738 C 0 0 2 0 0 0 -1.0024 -0.8892 2.3341 H 0 0 0 0 0 0 -1.9821 -2.6625 1.5777 C 0 0 2 0 0 0 -1.1760 -3.1511 2.1283 H 0 0 0 0 0 0 -1.9078 -3.0498 0.0944 C 0 0 1 0 0 0 -2.8755 -2.8848 -0.3848 H 0 0 0 0 0 0 -0.9689 -2.1173 -0.4089 O 0 0 0 0 0 0 -1.3817 -4.4732 -0.1593 C 0 0 0 0 0 0 -1.7923 -4.9254 -1.4344 O 0 0 0 0 0 0 -3.2478 -2.9775 2.1652 O 0 0 0 0 0 0 -2.9723 -0.5231 1.8697 O 0 0 0 0 0 0 -0.9044 2.4105 -0.2899 N 0 0 0 0 0 0 -0.4191 3.6488 -0.3946 C 0 0 0 0 0 0 0.8436 4.0617 -0.2891 N 0 0 0 0 0 0 2.8075 3.4563 0.0473 H 0 0 0 0 0 0 -0.2944 -4.5029 -0.0735 H 0 0 0 0 0 0 -1.7829 -5.1657 0.5815 H 0 0 0 0 0 0 -1.2178 -5.6216 -1.7162 H 0 0 0 0 0 0 -3.4371 -3.8927 2.0125 H 0 0 0 0 0 0 -3.5170 -1.2669 2.1322 H 0 0 0 0 0 0 -1.1478 4.4203 -0.5953 H 0 0 0 0 0 0 1 23 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 M END > ZINC01659767 > 8_R_16_10_4_9 > 10_R_20_12_8_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > -20.9327 > 8.41768e-05 > 1 > 8_R_16_10_4_9 > 10_R_20_12_8_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > 8_R_16_10_4_9 > 10_R_20_12_8_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > ZINC01659767-905 $$$$ ZINC01660424 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.9306 1.9086 0.1573 C 0 0 0 0 0 0 5.2217 1.7201 0.2512 N 0 0 0 0 0 0 5.5245 0.9585 -0.8681 C 0 0 0 0 0 0 6.7213 0.4143 -1.3966 C 0 0 0 0 0 0 6.6689 -0.2966 -2.5384 N 0 0 0 0 0 0 5.4780 -0.4565 -3.1344 C 0 0 0 0 0 0 4.2658 -0.0148 -2.7724 N 0 0 0 0 0 0 4.3445 0.6959 -1.6163 C 0 0 0 0 0 0 3.3204 1.3000 -0.9209 N 0 0 0 0 0 0 1.8826 1.3282 -1.3219 C 0 0 1 0 0 0 1.8718 1.8356 -2.2887 H 0 0 0 0 0 0 1.2953 -0.0961 -1.3564 C 0 0 1 0 0 0 2.0672 -0.8652 -1.3083 H 0 0 0 0 0 0 0.3862 -0.1252 -0.1340 C 0 0 1 0 0 0 0.9561 -0.4663 0.7323 H 0 0 0 0 0 0 0.0061 1.3519 0.0330 C 0 0 2 0 0 0 -0.7816 1.6142 -0.6767 H 0 0 0 0 0 0 1.2017 2.0320 -0.3257 O 0 0 0 0 0 0 -0.3763 1.7406 1.4712 C 0 0 0 0 0 0 -1.0421 2.9871 1.4718 O 0 0 0 0 0 0 -0.7345 -0.9793 -0.3745 O 0 0 0 0 0 0 0.4812 -0.3208 -2.4879 O 0 0 0 0 0 0 5.5076 -1.2566 -4.3754 N 0 3 0 0 0 0 5.2234 -2.4468 -4.2718 O 0 0 0 0 0 0 5.8227 -0.6677 -5.4058 O 0 5 0 0 0 0 7.9099 0.5765 -0.8072 N 0 0 0 0 0 0 3.3837 2.5031 0.8785 H 0 0 0 0 0 0 -1.0561 0.9997 1.8934 H 0 0 0 0 0 0 0.5045 1.7770 2.1137 H 0 0 0 0 0 0 -1.1847 3.2688 2.3633 H 0 0 0 0 0 0 -1.3199 -0.9461 0.3687 H 0 0 0 0 0 0 -0.2588 -0.8021 -2.1212 H 0 0 0 0 0 0 7.9511 1.1206 0.0430 H 0 0 0 0 0 0 8.7390 0.1831 -1.2234 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 26 33 1 0 0 0 26 34 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01660424 > 10_R_18_9_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 46.9349 > 0.000115906 > 1 > 10_R_18_9_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 10_R_18_9_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > ZINC01660424-906 $$$$ ZINC01660425 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.0418 1.2842 0.9769 C 0 0 0 0 0 0 1.1705 1.8435 0.9113 N 0 0 0 0 0 0 1.9577 0.8327 0.3606 C 0 0 0 0 0 0 3.4194 0.7441 0.0088 C 0 0 0 0 0 0 4.1633 1.7006 0.2001 O 0 0 0 0 0 0 3.8759 -0.4635 -0.5425 N 0 0 0 0 0 0 1.0811 -2.2044 -0.6352 H 0 0 0 0 0 0 3.0529 -1.4653 -0.7369 C 0 0 0 0 0 0 1.6984 -1.4115 -0.4171 N 0 0 0 0 0 0 1.1857 -0.2553 0.1243 C 0 0 0 0 0 0 -0.1166 0.0235 0.5048 N 0 0 0 0 0 0 -1.2888 -0.9000 0.4682 C 0 0 2 0 0 0 -1.1834 -1.5569 1.3338 H 0 0 0 0 0 0 -1.3691 -1.6217 -0.8722 C 0 0 2 0 0 0 -1.0743 -0.9521 -1.6832 H 0 0 0 0 0 0 -2.8581 -1.9450 -0.9309 C 0 0 2 0 0 0 -3.2192 -1.9943 -1.9598 H 0 0 0 0 0 0 -3.5246 -0.8111 -0.1190 C 0 0 1 0 0 0 -4.2156 -1.2272 0.6166 H 0 0 0 0 0 0 -2.4509 -0.1422 0.5437 O 0 0 0 0 0 0 -4.2464 0.2277 -0.9996 C 0 0 0 0 0 0 -5.1536 0.9739 -0.2134 O 0 0 0 0 0 0 -3.0710 -3.2137 -0.3102 O 0 0 0 0 0 0 -0.6653 -2.8470 -0.8773 O 0 0 0 0 0 0 3.5423 -2.7417 -1.3301 N 0 3 0 0 0 0 2.7087 -3.6339 -1.4756 O 0 0 0 0 0 0 4.7277 -2.8263 -1.6364 O 0 5 0 0 0 0 -0.8995 1.8041 1.3799 H 0 0 0 0 0 0 -3.5313 0.8885 -1.4916 H 0 0 0 0 0 0 -4.8232 -0.2675 -1.7818 H 0 0 0 0 0 0 -5.4696 1.7122 -0.7133 H 0 0 0 0 0 0 -4.0007 -3.3251 -0.1607 H 0 0 0 0 0 0 -1.3500 -3.4675 -0.6068 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 10 2 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC01660425 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 32.7907 > 0.000107433 > 1 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC01660425-907 $$$$ ZINC01660425 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.4979 0.7795 1.1171 C 0 0 0 0 0 0 0.5604 1.5944 1.0930 N 0 0 0 0 0 0 1.4991 0.7814 0.4869 C 0 0 0 0 0 0 2.8500 0.9876 0.1577 C 0 0 0 0 0 0 3.4391 2.1788 0.4432 O 0 0 0 0 0 0 3.5372 0.0008 -0.4384 N 0 0 0 0 0 0 2.8021 2.7297 0.8785 H 0 0 0 0 0 0 2.9041 -1.1526 -0.6905 C 0 0 0 0 0 0 1.6356 -1.5064 -0.4458 N 0 0 0 0 0 0 0.9663 -0.4920 0.1523 C 0 0 0 0 0 0 -0.3580 -0.4418 0.5541 N 0 0 0 0 0 0 -1.3681 -1.5427 0.4813 C 0 0 2 0 0 0 -1.0312 -2.2693 1.2231 H 0 0 0 0 0 0 -1.5003 -2.1124 -0.9448 C 0 0 2 0 0 0 -0.9052 -1.5373 -1.6556 H 0 0 0 0 0 0 -2.9972 -1.9792 -1.2306 C 0 0 2 0 0 0 -3.1941 -1.7785 -2.2851 H 0 0 0 0 0 0 -3.4367 -0.8182 -0.3310 C 0 0 1 0 0 0 -4.4894 -0.9029 -0.0570 H 0 0 0 0 0 0 -2.6109 -0.9989 0.8186 O 0 0 0 0 0 0 -3.1901 0.5618 -0.9812 C 0 0 0 0 0 0 -3.6963 1.5838 -0.1461 O 0 0 0 0 0 0 -3.6834 -3.1795 -0.8670 O 0 0 0 0 0 0 -1.2031 -3.4839 -1.0148 O 0 0 0 0 0 0 3.7266 -2.1869 -1.3588 N 0 3 0 0 0 0 4.3640 -2.9431 -0.6304 O 0 0 0 0 0 0 3.6990 -2.2049 -2.5869 O 0 5 0 0 0 0 -1.4370 1.0924 1.5570 H 0 0 0 0 0 0 -2.1371 0.7381 -1.1989 H 0 0 0 0 0 0 -3.7191 0.6166 -1.9338 H 0 0 0 0 0 0 -3.6131 2.4193 -0.5830 H 0 0 0 0 0 0 -4.6017 -2.9810 -0.7479 H 0 0 0 0 0 0 -2.0610 -3.8873 -0.8741 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 2 0 0 0 8 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC01660425 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 5.15018 > 0.000125672 > 1 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC01660425-908 $$$$ ZINC01660428 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.6383 -2.8700 -5.2584 C 0 0 0 0 0 0 -4.7974 -1.7085 -5.6532 C 0 0 0 0 0 0 -4.7086 -1.3535 -6.8276 O 0 0 0 0 0 0 -4.1077 -1.0617 -4.5339 C 0 0 0 0 0 0 -4.2663 -1.5410 -3.2652 C 0 0 0 0 0 0 -5.0553 -2.6311 -2.9328 N 0 0 0 0 0 0 -5.1706 -3.0207 -1.9958 H 0 0 0 0 0 0 -5.7362 -3.2787 -3.9627 C 0 0 0 0 0 0 -6.5624 -4.4163 -3.6329 N 0 3 0 0 0 0 -6.6282 -4.7462 -2.4534 O 0 0 0 0 0 0 -7.1590 -5.0070 -4.5265 O 0 5 0 0 0 0 -3.5080 -0.7605 -2.4044 N 0 0 0 0 0 0 -2.9556 0.1687 -3.2089 C 0 0 0 0 0 0 -3.2521 0.0394 -4.5046 N 0 0 0 0 0 0 -3.4065 -0.8999 -0.9212 C 0 0 1 0 0 0 -4.3906 -0.6052 -0.5530 H 0 0 0 0 0 0 -2.9813 -2.3268 -0.5514 C 0 0 1 0 0 0 -2.6232 -2.8710 -1.4277 H 0 0 0 0 0 0 -1.8438 -2.0824 0.4310 C 0 0 1 0 0 0 -1.1251 -2.9034 0.4563 H 0 0 0 0 0 0 -1.2356 -0.7615 -0.0516 C 0 0 2 0 0 0 -0.7233 -0.2411 0.7597 H 0 0 0 0 0 0 -2.4064 -0.0434 -0.4494 O 0 0 0 0 0 0 -0.2619 -0.9387 -1.2383 C 0 0 0 0 0 0 0.3291 0.3040 -1.5596 O 0 0 0 0 0 0 -2.3856 -1.8890 1.7303 O 0 0 0 0 0 0 -3.9943 -3.0370 0.1183 O 0 0 0 0 0 0 -6.1697 -3.3795 -6.0482 H 0 0 0 0 0 0 -2.3114 0.9527 -2.8351 H 0 0 0 0 0 0 -0.7491 -1.3589 -2.1177 H 0 0 0 0 0 0 0.5355 -1.6285 -0.9579 H 0 0 0 0 0 0 0.9655 0.1838 -2.2496 H 0 0 0 0 0 0 -2.7413 -1.0079 1.7437 H 0 0 0 0 0 0 -3.7667 -2.9447 1.0436 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 27 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 24 31 1 0 0 0 25 32 1 0 0 0 26 33 1 0 0 0 27 34 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC01660428 > 15_R_23_12_17_16 > 17_R_27_15_19_18 > 19_R_26_17_21_20 > 21_R_23_19_24_22 > 32.7616 > 0.000112518 > 1 > 15_R_23_12_17_16 > 17_R_27_15_19_18 > 19_R_26_17_21_20 > 21_R_23_19_24_22 > 15_R_23_12_17_16 > 17_R_27_15_19_18 > 19_R_26_17_21_20 > 21_R_23_19_24_22 > ZINC01660428-909 $$$$ ZINC01660459 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.1655 -1.5022 0.6450 C 0 0 0 0 0 0 -5.4426 -1.9057 1.0805 C 0 0 0 0 0 0 -6.0452 -1.2838 2.1913 C 0 0 0 0 0 0 -5.3510 -0.2487 2.8626 C 0 0 0 0 0 0 -4.0731 0.1556 2.4274 C 0 0 0 0 0 0 -3.4742 -0.4697 1.3169 C 0 0 0 0 0 0 -2.2536 -0.0601 0.9290 N 0 0 0 0 0 0 -1.5352 -0.4242 -0.2891 C 0 0 0 0 0 0 -0.0572 -0.0430 -0.1336 C 0 0 1 0 0 0 0.8232 -0.4810 -1.3559 C 0 0 2 0 0 0 0.9644 -1.5613 -1.2906 H 0 0 0 0 0 0 2.2062 0.2208 -1.3867 C 0 0 1 0 0 0 2.6215 0.1571 -2.3933 H 0 0 0 0 0 0 2.1324 1.7019 -0.9866 C 0 0 1 0 0 0 1.6865 2.2673 -1.8071 H 0 0 0 0 0 0 1.2689 1.8957 0.2671 C 0 0 0 0 0 0 -0.0212 1.3470 0.0335 O 0 0 0 0 0 0 3.4548 2.1732 -0.7510 O 0 0 0 0 0 0 3.1733 -0.3917 -0.5629 O 0 0 0 0 0 0 0.1723 -0.2511 -2.5935 O 0 0 0 0 0 0 0.3444 -0.7070 1.0341 O 0 0 0 0 0 0 -6.0152 0.3964 4.0410 C 0 0 0 0 0 0 -5.4870 1.3025 4.6818 O 0 0 0 0 0 0 -7.2278 -0.0844 4.3480 N 0 0 0 0 0 0 -7.6913 0.3345 5.1364 H 0 0 0 0 0 0 -7.8534 -1.1123 3.6373 C 0 0 0 0 0 0 -7.3201 -1.7022 2.6097 N 0 0 0 0 0 0 -3.7339 -1.9974 -0.2109 H 0 0 0 0 0 0 -5.9595 -2.6964 0.5566 H 0 0 0 0 0 0 -3.5612 0.9468 2.9566 H 0 0 0 0 0 0 -1.9364 0.8318 1.2943 H 0 0 0 0 0 0 -1.9559 0.1041 -1.1465 H 0 0 0 0 0 0 -1.5987 -1.4949 -0.4880 H 0 0 0 0 0 0 1.1565 2.9578 0.4847 H 0 0 0 0 0 0 1.7330 1.4437 1.1454 H 0 0 0 0 0 0 3.4078 3.0978 -0.5539 H 0 0 0 0 0 0 3.7657 0.3280 -0.3594 H 0 0 0 0 0 0 0.6549 -0.7138 -3.2613 H 0 0 0 0 0 0 -0.4657 -0.8038 1.5238 H 0 0 0 0 0 0 -8.8381 -1.3785 4.0245 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 40 1 0 0 0 M END > ZINC01660459 > 9_S_17_21_10_8 > 10_S_20_9_12_11 > 12_R_19_10_14_13 > 14_R_18_12_16_15 > -8.43006 > 0.000131903 > 1 > 9_S_17_21_10_8 > 10_S_20_9_12_11 > 12_R_19_10_14_13 > 14_R_18_12_16_15 > 9_S_17_21_10_8 > 10_S_20_9_12_11 > 12_R_19_10_14_13 > 14_R_18_12_16_15 > ZINC01660459-910 $$$$ ZINC01662918 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.4770 -1.1373 -3.1928 C 0 0 0 0 0 0 -1.8822 -1.5420 -3.0270 C 0 0 0 0 0 0 -2.5357 -1.6479 -1.9108 N 0 0 0 0 0 0 -1.8466 -1.3378 -0.7284 C 0 0 0 0 0 0 -2.3890 -1.3544 0.3754 O 0 0 0 0 0 0 -0.4601 -0.9955 -0.8520 N 0 0 0 0 0 0 0.1837 -0.8685 -2.1161 N 0 0 0 0 0 0 0.2948 -0.5505 0.3895 C 0 0 1 0 0 0 -0.1167 -1.1417 1.2095 H 0 0 0 0 0 0 1.8293 -0.7050 0.2820 C 0 0 1 0 0 0 2.1281 -1.2107 -0.6353 H 0 0 0 0 0 0 2.3075 0.7507 0.3270 C 0 0 1 0 0 0 3.1588 0.9253 -0.3327 H 0 0 0 0 0 0 1.0689 1.5504 -0.1007 C 0 0 1 0 0 0 0.9476 1.4675 -1.1817 H 0 0 0 0 0 0 0.0529 0.8150 0.5730 O 0 0 0 0 0 0 1.0594 3.0374 0.3003 C 0 0 0 0 0 0 0.1491 3.7567 -0.5103 O 0 0 0 0 0 0 2.6596 1.0945 1.6673 O 0 0 0 0 0 0 2.4028 -1.3793 1.3845 O 0 0 0 0 0 0 -2.4807 -1.8149 -4.2440 N 0 0 0 0 0 0 -3.8568 -2.2227 -4.4361 C 0 0 0 0 0 0 -4.1260 -2.4066 -5.9230 C 0 0 0 0 0 0 -3.2253 -2.2145 -6.7357 O 0 0 0 0 0 0 -5.3407 -2.7731 -6.3011 N 0 0 0 0 0 0 -0.0329 -1.0695 -4.1862 H 0 0 0 0 0 0 0.8057 3.1553 1.3543 H 0 0 0 0 0 0 2.0509 3.4690 0.1564 H 0 0 0 0 0 0 0.0309 4.6207 -0.1455 H 0 0 0 0 0 0 1.8462 1.0859 2.1599 H 0 0 0 0 0 0 2.8572 -0.6846 1.8573 H 0 0 0 0 0 0 -2.0273 -1.7468 -5.1514 H 0 0 0 0 0 0 -4.0419 -3.1580 -3.9053 H 0 0 0 0 0 0 -4.5267 -1.4644 -4.0272 H 0 0 0 0 0 0 -6.0667 -2.9246 -5.6190 H 0 0 0 0 0 0 -5.5136 -2.8927 -7.2868 H 0 0 0 0 0 0 1 7 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 35 1 0 0 0 25 36 1 0 0 0 M END > ZINC01662918 > 8_R_16_6_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > -5.04444 > 0.000124233 > 1 > 8_R_16_6_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > 8_R_16_6_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > ZINC01662918-911 $$$$ ZINC01663007 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 2.1943 3.3112 0.9210 C 0 0 0 0 0 0 1.5215 3.4802 -0.4568 C 0 0 1 0 0 0 0.8262 4.3225 -0.4353 H 0 0 0 0 0 0 2.4896 3.5966 -1.6664 C 0 0 2 0 0 0 3.3528 2.9433 -1.5209 H 0 0 0 0 0 0 2.9375 5.0280 -2.0578 C 0 0 1 0 0 0 2.0624 5.6773 -2.1208 H 0 0 0 0 0 0 3.9604 5.6093 -1.0978 C 0 0 0 0 0 0 3.5216 6.5663 -0.0274 C 0 0 0 0 0 0 2.3274 6.8472 0.1182 O 0 0 0 0 0 0 4.5025 7.0559 0.7831 N 0 0 0 0 0 0 5.8248 6.7498 0.6711 C 0 0 0 0 0 0 6.6982 7.2352 1.3860 O 0 0 0 0 0 0 6.1197 5.8531 -0.2943 N 0 0 0 0 0 0 7.0868 5.5898 -0.4282 H 0 0 0 0 0 0 5.2161 5.2862 -1.1704 N 0 0 0 0 0 0 4.1315 7.9328 1.8114 N 0 0 0 0 0 0 3.4201 4.8905 -3.3831 O 0 0 0 0 0 0 1.7523 3.0740 -2.7616 O 0 0 0 0 0 0 0.7588 2.2918 -0.6002 O 0 0 0 0 0 0 1.2083 2.8785 1.8491 O 0 0 0 0 0 0 2.6342 4.2439 1.2711 H 0 0 0 0 0 0 2.9933 2.5685 0.8786 H 0 0 0 0 0 0 4.9593 8.4600 2.0899 H 0 0 0 0 0 0 3.4228 8.5729 1.4569 H 0 0 0 0 0 0 2.9065 4.1532 -3.7145 H 0 0 0 0 0 0 1.1262 2.4930 -2.3204 H 0 0 0 0 0 0 0.4714 2.1187 0.2970 H 0 0 0 0 0 0 1.5868 2.8588 2.7181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 18 1 0 0 0 8 16 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 M END > ZINC01663007 > 2_S_20_4_1_3 > 4_S_19_2_6_5 > 6_R_18_4_8_7 > 43.3552 > 0.000155431 > 1 > 2_S_20_4_1_3 > 4_S_19_2_6_5 > 6_R_18_4_8_7 > 2_S_20_4_1_3 > 4_S_19_2_6_5 > 6_R_18_4_8_7 > ZINC01663007-912 $$$$ ZINC01663356 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.1750 7.3887 -3.3298 C 0 0 0 0 0 0 -1.5109 6.8211 -2.8438 C 0 0 0 0 0 0 -1.3582 6.3506 -1.5163 O 0 0 0 0 0 0 -2.3997 5.7711 -0.8999 C 0 0 0 0 0 0 -3.5206 5.6163 -1.3846 O 0 0 0 0 0 0 -2.0768 5.3035 0.5165 C 0 0 0 0 0 0 -1.1916 4.1041 0.4177 C 0 0 0 0 0 0 0.0896 4.1244 0.8063 N 0 0 0 0 0 0 0.7142 2.8979 0.6338 N 0 0 0 0 0 0 -0.1178 1.9778 0.1322 C 0 0 0 0 0 0 -1.7529 2.5399 -0.1710 S 0 0 0 0 0 0 0.2574 0.6455 -0.1407 N 0 0 0 0 0 0 1.4423 0.0434 0.0189 C 0 0 0 0 0 0 2.4816 0.5446 0.4502 O 0 0 0 0 0 0 1.4102 -1.3857 -0.3950 C 0 0 0 0 0 0 2.5171 -2.1320 -0.2955 N 0 0 0 0 0 0 3.4151 -1.8227 0.0446 H 0 0 0 0 0 0 2.1145 -3.3243 -0.7465 C 0 0 0 0 0 0 0.8324 -3.3528 -1.1150 N 0 0 0 0 0 0 0.3640 -2.0689 -0.8827 N 0 0 0 0 0 0 -0.2587 7.7579 -4.3519 H 0 0 0 0 0 0 0.1514 8.2167 -2.7001 H 0 0 0 0 0 0 0.6040 6.6260 -3.3117 H 0 0 0 0 0 0 -1.8307 6.0045 -3.4930 H 0 0 0 0 0 0 -2.2839 7.5903 -2.8779 H 0 0 0 0 0 0 -2.9922 5.0434 1.0469 H 0 0 0 0 0 0 -1.5706 6.0959 1.0675 H 0 0 0 0 0 0 -0.4541 0.0334 -0.5136 H 0 0 0 0 0 0 2.7624 -4.1873 -0.8090 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 M END > ZINC01663356 > -26.1219 > 0.00013152 > 1 > ZINC01663356-913 $$$$ ZINC01665848 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 7.2718 1.1245 0.9383 C 0 0 0 0 0 0 6.2622 2.2474 0.6866 C 0 0 0 0 0 0 4.9502 1.7126 0.7316 O 0 0 0 0 0 0 3.9003 2.5246 0.5373 C 0 0 0 0 0 0 3.9932 3.7354 0.3139 O 0 0 0 0 0 0 2.6297 1.7781 0.6263 C 0 0 0 0 0 0 1.3982 2.3272 0.4761 C 0 0 0 0 0 0 0.2145 1.4362 0.5970 C 0 0 0 0 0 0 0.3303 0.2293 0.8087 O 0 0 0 0 0 0 -1.0685 1.9956 0.4673 N 0 0 0 0 0 0 -1.1860 3.2664 0.2356 C 0 0 0 0 0 0 -0.0793 4.1940 0.0914 C 0 0 0 0 0 0 -0.3387 5.5062 -0.1553 C 0 0 0 0 0 0 -1.6388 6.0211 -0.2729 N 0 0 0 0 0 0 -2.6421 5.2132 -0.1447 C 0 0 0 0 0 0 -2.4307 3.8639 0.1019 N 0 0 0 0 0 0 -3.9434 5.6490 -0.2465 N 0 0 0 0 0 0 0.6202 6.4802 -0.3281 N 0 0 0 0 0 0 1.1902 3.6842 0.2181 N 0 0 0 0 0 0 1.9821 4.3124 0.2056 H 0 0 0 0 0 0 7.1854 0.3436 0.1825 H 0 0 0 0 0 0 8.2920 1.5069 0.9096 H 0 0 0 0 0 0 7.1130 0.6669 1.9150 H 0 0 0 0 0 0 6.4427 2.7050 -0.2872 H 0 0 0 0 0 0 6.3705 3.0275 1.4417 H 0 0 0 0 0 0 2.7293 0.7203 0.8269 H 0 0 0 0 0 0 -3.2097 3.2392 0.2013 H 0 0 0 0 0 0 -4.1420 6.6245 -0.4189 H 0 0 0 0 0 0 -4.7790 5.0938 -0.1537 H 0 0 0 0 0 0 1.5513 6.2353 -0.6257 H 0 0 0 0 0 0 0.3056 7.3887 -0.6349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 19 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 M END > ZINC01665848 > -20.1193 > 5.64068e-05 > 1 > ZINC01665848-914 $$$$ ZINC01666241 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -5.0489 2.8568 0.7126 C 0 0 0 0 0 0 -3.7066 2.6509 0.3083 O 0 0 0 0 0 0 -2.8291 3.6670 0.4049 C 0 0 0 0 0 0 -3.1315 4.7816 0.8319 O 0 0 0 0 0 0 -1.4588 3.2994 -0.0577 C 0 0 0 0 0 0 -1.1551 2.0010 -0.5342 C 0 0 0 0 0 0 0.1478 1.6823 -0.9618 C 0 0 0 0 0 0 1.1607 2.6582 -0.9189 C 0 0 0 0 0 0 0.8763 3.9569 -0.4511 C 0 0 0 0 0 0 -0.4338 4.2730 -0.0191 C 0 0 0 0 0 0 1.9729 4.8548 -0.4515 N 0 0 0 0 0 0 2.0445 6.1585 -0.1388 C 0 0 0 0 0 0 1.0955 6.8377 0.2442 O 0 0 0 0 0 0 3.4204 6.8073 -0.2567 C 0 0 0 0 0 0 4.4005 6.2078 -1.6707 S 0 0 0 0 0 0 5.8809 7.1804 -1.3755 C 0 0 0 0 0 0 6.0050 7.9338 -0.4192 O 0 0 0 0 0 0 6.8324 6.9690 -2.3346 N 0 0 0 0 0 0 2.4294 2.3537 -1.3303 O 0 0 0 0 0 0 -5.0990 3.1325 1.7669 H 0 0 0 0 0 0 -5.5148 3.6481 0.1239 H 0 0 0 0 0 0 -5.6247 1.9424 0.5714 H 0 0 0 0 0 0 -1.9165 1.2354 -0.5759 H 0 0 0 0 0 0 0.3559 0.6849 -1.3195 H 0 0 0 0 0 0 -0.6747 5.2595 0.3482 H 0 0 0 0 0 0 2.8266 4.4249 -0.7816 H 0 0 0 0 0 0 3.2959 7.8875 -0.3441 H 0 0 0 0 0 0 3.9658 6.6237 0.6694 H 0 0 0 0 0 0 6.6217 6.3318 -3.0851 H 0 0 0 0 0 0 7.6952 7.4817 -2.2458 H 0 0 0 0 0 0 2.5164 1.4617 -1.6299 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC01666241 > -66.8529 > 8.7631e-05 > 1 > ZINC01666241-915 $$$$ ZINC01666499 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -0.6843 3.3981 -0.1083 H 0 0 0 0 0 0 0.3404 1.6177 -0.3967 C 0 0 0 0 0 0 1.6438 2.1008 -0.0297 C 0 0 0 0 0 0 2.2226 3.3298 0.3984 C 0 0 0 0 0 0 3.5282 3.2072 0.6008 N 0 0 0 0 0 0 3.8255 1.9174 0.3183 N 0 0 0 0 0 0 2.6897 1.2418 -0.0657 C 0 0 0 0 0 0 2.5827 -0.0872 -0.4335 N 0 0 0 0 0 0 1.4093 -0.5690 -0.7621 C 0 0 0 0 0 0 0.2928 0.3002 -0.7365 N 0 0 0 0 0 0 -1.0058 -0.3500 -1.0566 C 0 0 0 0 0 0 -1.6429 0.1739 -2.3648 C 0 0 1 0 0 0 -0.8948 0.5390 -3.0720 H 0 0 0 0 0 0 -2.6026 -0.8366 -3.0630 C 0 0 2 0 0 0 -3.0046 -1.5453 -2.3355 H 0 0 0 0 0 0 -2.0023 -1.6048 -4.2716 C 0 0 1 0 0 0 -1.5826 -0.8928 -4.9859 H 0 0 0 0 0 0 -0.9303 -2.6541 -3.8871 C 0 0 1 0 0 0 -1.3216 -3.3462 -3.1384 H 0 0 0 0 0 0 -0.3573 -3.4593 -5.0725 C 0 0 0 0 0 0 0.8728 -4.0472 -4.6605 O 0 0 0 0 0 0 0.2150 -2.0235 -3.3627 O 0 0 0 0 0 0 -3.1036 -2.2534 -4.8937 O 0 0 0 0 0 0 -3.7092 -0.1181 -3.5975 O 0 0 0 0 0 0 -2.4818 1.2543 -1.9959 O 0 0 0 0 0 0 5.1896 1.4474 0.4387 C 0 0 0 0 0 0 1.7541 4.2892 0.5646 H 0 0 0 0 0 0 1.2497 -1.6096 -1.0471 H 0 0 0 0 0 0 -0.8836 -1.4311 -1.1324 H 0 0 0 0 0 0 -1.6871 -0.2142 -0.2155 H 0 0 0 0 0 0 -1.0607 -4.2315 -5.3905 H 0 0 0 0 0 0 -0.1689 -2.8151 -5.9338 H 0 0 0 0 0 0 1.1624 -4.6606 -5.3266 H 0 0 0 0 0 0 0.8944 -2.6471 -3.6500 H 0 0 0 0 0 0 -2.8781 -2.4835 -5.7854 H 0 0 0 0 0 0 -4.1135 -0.7393 -4.2036 H 0 0 0 0 0 0 -3.2470 1.1023 -2.5745 H 0 0 0 0 0 0 5.7411 1.6886 -0.4701 H 0 0 0 0 0 0 5.6768 1.9273 1.2883 H 0 0 0 0 0 0 5.2039 0.3678 0.5895 H 0 0 0 0 0 0 -0.7342 2.4312 -0.3962 N 0 3 0 0 0 0 -1.5840 2.1167 -0.9044 H 0 0 0 0 0 0 1 41 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 41 2 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC01666499 > 12_S_25_14_11_13 > 14_R_24_16_12_15 > 16_R_23_14_18_17 > 18_R_22_16_20_19 > 31.8774 > 0.000191405 > 1 > 12_S_25_14_11_13 > 14_R_24_16_12_15 > 16_R_23_14_18_17 > 18_R_22_16_20_19 > 12_S_25_14_11_13 > 14_R_24_16_12_15 > 16_R_23_14_18_17 > 18_R_22_16_20_19 > ZINC01666499-916 $$$$ ZINC01666500 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 3.0353 6.7645 -0.0772 C 0 0 0 0 0 0 2.1533 5.6192 -0.1503 N 0 0 0 0 0 0 2.4211 4.2993 0.1847 C 0 0 0 0 0 0 1.2156 3.6202 -0.0817 C 0 0 0 0 0 0 0.3134 4.6223 -0.5640 C 0 0 0 0 0 0 0.8818 5.8056 -0.5999 N 0 0 0 0 0 0 1.2381 2.2439 0.1833 C 0 0 0 0 0 0 2.3651 1.6895 0.6601 N 0 0 0 0 0 0 3.4322 2.4580 0.8625 C 0 0 0 0 0 0 3.5714 3.7634 0.6618 N 0 0 0 0 0 0 0.1765 1.4504 -0.0089 N 0 0 0 0 0 0 0.1533 -0.0002 0.0157 C 0 0 0 0 0 0 -1.3007 -0.4847 -0.0645 C 0 0 2 0 0 0 -1.8338 -0.1597 0.8308 H 0 0 0 0 0 0 -1.4095 -2.0202 -0.2531 C 0 0 1 0 0 0 -0.6288 -2.5197 0.3232 H 0 0 0 0 0 0 -2.7871 -2.6102 0.1648 C 0 0 1 0 0 0 -3.5785 -2.0785 -0.3677 H 0 0 0 0 0 0 -2.9348 -4.1380 -0.0718 C 0 0 1 0 0 0 -2.2000 -4.6880 0.5191 H 0 0 0 0 0 0 -4.3463 -4.6756 0.2308 C 0 0 0 0 0 0 -4.4396 -6.0072 -0.2632 O 0 0 0 0 0 0 -2.7416 -4.4879 -1.4238 O 0 0 0 0 0 0 -2.9688 -2.4031 1.5540 O 0 0 0 0 0 0 -1.1764 -2.2770 -1.6321 O 0 0 0 0 0 0 -1.8743 0.1247 -1.2069 O 0 0 0 0 0 0 3.1543 7.2006 -1.0689 H 0 0 0 0 0 0 2.6153 7.5093 0.5985 H 0 0 0 0 0 0 4.0137 6.4595 0.2955 H 0 0 0 0 0 0 -0.7142 4.5105 -0.8788 H 0 0 0 0 0 0 4.3051 1.9499 1.2448 H 0 0 0 0 0 0 -0.6426 1.8254 -0.4721 H 0 0 0 0 0 0 0.7375 -0.3790 -0.8245 H 0 0 0 0 0 0 0.6286 -0.3638 0.9278 H 0 0 0 0 0 0 -4.5458 -4.6547 1.3037 H 0 0 0 0 0 0 -5.1079 -4.0582 -0.2496 H 0 0 0 0 0 0 -5.2928 -6.3538 -0.0384 H 0 0 0 0 0 0 -3.2313 -5.3095 -1.4916 H 0 0 0 0 0 0 -2.2479 -2.7970 2.0228 H 0 0 0 0 0 0 -1.5960 -3.1221 -1.8194 H 0 0 0 0 0 0 -1.6529 -0.4989 -1.8972 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 7 2 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC01666500 > 13_R_26_15_12_14 > 15_S_25_17_13_16 > 17_R_24_15_19_18 > 19_R_23_17_21_20 > -96.5089 > 0.000132905 > 1 > 13_R_26_15_12_14 > 15_S_25_17_13_16 > 17_R_24_15_19_18 > 19_R_23_17_21_20 > 13_R_26_15_12_14 > 15_S_25_17_13_16 > 17_R_24_15_19_18 > 19_R_23_17_21_20 > ZINC01666500-917 $$$$ ZINC01668825 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.0370 1.5637 -4.2107 C 0 0 0 0 0 0 -1.6244 0.9633 -2.9275 C 0 0 0 0 0 0 -1.0228 1.5460 -1.7804 O 0 0 0 0 0 0 0.0900 1.0026 -1.2460 C 0 0 0 0 0 0 0.6864 0.0241 -1.6950 O 0 0 0 0 0 0 0.6231 1.7613 -0.0288 C 0 0 0 0 0 0 -0.4391 1.9739 1.0373 C 0 0 0 0 0 0 -0.9336 0.7275 1.7812 C 0 0 0 0 0 0 -0.5035 -0.4030 1.5653 O 0 0 0 0 0 0 -1.8804 0.9905 2.7054 N 0 0 0 0 0 0 -2.2623 0.2300 3.2421 H 0 0 0 0 0 0 -2.3474 2.2837 2.9596 C 0 0 0 0 0 0 -1.8535 3.3482 2.2703 C 0 0 0 0 0 0 -0.8672 3.1586 1.2879 N 0 0 0 0 0 0 -2.3808 4.6856 2.5811 C 0 0 0 0 0 0 -2.0286 5.7325 2.0397 O 0 0 0 0 0 0 -3.3254 4.7082 3.5469 N 0 0 0 0 0 0 -3.6892 5.6193 3.7636 H 0 0 0 0 0 0 -3.7863 3.5716 4.2159 C 0 0 0 0 0 0 -3.3268 2.3929 3.9467 N 0 0 0 0 0 0 -4.7507 3.8258 5.1627 N 0 0 0 0 0 0 -1.1709 2.6453 -4.2344 H 0 0 0 0 0 0 0.0300 1.3536 -4.2911 H 0 0 0 0 0 0 -1.5245 1.1459 -5.0913 H 0 0 0 0 0 0 -1.5136 -0.1225 -2.9219 H 0 0 0 0 0 0 -2.6948 1.1657 -2.8880 H 0 0 0 0 0 0 1.4530 1.2017 0.4022 H 0 0 0 0 0 0 1.0134 2.7246 -0.3547 H 0 0 0 0 0 0 -5.1575 3.0805 5.7100 H 0 0 0 0 0 0 -5.1288 4.7304 5.3970 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 14 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC01668825 > -19.252 > 0.000143651 > 1 > ZINC01668825-918 $$$$ ZINC01671011 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.6430 0.2926 -2.3628 C 0 0 0 0 0 0 -4.0665 1.1314 -3.3125 N 0 0 0 0 0 0 -3.4061 2.2893 -3.5061 C 0 0 0 0 0 0 -2.2814 2.5868 -2.6990 C 0 0 0 0 0 0 -1.9392 1.6048 -1.7261 C 0 0 0 0 0 0 -2.6047 0.4329 -1.5349 N 0 0 0 0 0 0 -0.8134 2.1094 -1.0744 N 0 0 0 0 0 0 -0.5909 3.3335 -1.6847 C 0 0 0 0 0 0 -1.4112 3.6614 -2.6431 N 0 0 0 0 0 0 0.0016 1.5902 0.0508 C 0 0 1 0 0 0 0.0679 0.0384 0.2789 C 0 0 2 0 0 0 0.7822 -0.1385 1.0851 H 0 0 0 0 0 0 0.5730 -0.6438 -0.9943 C 0 0 1 0 0 0 -0.0607 -0.4210 -1.8535 H 0 0 0 0 0 0 2.0011 -0.1557 -1.2370 C 0 0 2 0 0 0 2.6505 -0.4603 -0.4134 H 0 0 0 0 0 0 1.9906 1.3824 -1.3368 C 0 0 0 0 0 0 1.3375 1.9770 -0.2012 O 0 0 0 0 0 0 2.4642 -0.7560 -2.4324 O 0 0 0 0 0 0 0.6133 -2.0474 -0.8098 O 0 0 0 0 0 0 -1.1257 -0.5874 0.6917 O 0 0 0 0 0 0 -0.4096 2.2856 1.3805 C 0 0 0 0 0 0 -0.8356 3.6306 1.2211 O 0 0 0 0 0 0 -3.8501 3.1116 -4.4598 N 0 0 0 0 0 0 -4.2151 -0.6183 -2.2493 H 0 0 0 0 0 0 0.2131 3.9930 -1.3778 H 0 0 0 0 0 0 3.0116 1.7614 -1.3842 H 0 0 0 0 0 0 1.5076 1.6953 -2.2632 H 0 0 0 0 0 0 3.3553 -0.4783 -2.5903 H 0 0 0 0 0 0 1.1242 -2.3738 -1.5425 H 0 0 0 0 0 0 -1.1151 -1.4271 0.2440 H 0 0 0 0 0 0 -1.2510 1.7380 1.8076 H 0 0 0 0 0 0 0.4096 2.2206 2.0973 H 0 0 0 0 0 0 -1.5132 3.6174 0.5573 H 0 0 0 0 0 0 -4.6599 2.8555 -5.0000 H 0 0 0 0 0 0 -3.3625 3.9835 -4.6032 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC01671011 > 10_R_18_7_11_22 > 11_S_21_10_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > 14.4145 > 6.60127e-05 > 1 > 10_R_18_7_11_22 > 11_S_21_10_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > 10_R_18_7_11_22 > 11_S_21_10_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > ZINC01671011-919 $$$$ ZINC01672346 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 4.2827 -2.8818 1.4221 C 0 0 0 0 0 0 3.6018 -2.4916 0.1010 C 0 0 0 0 0 0 2.1634 -2.6873 0.1373 N 0 0 0 0 0 0 1.1559 -1.7527 -0.0124 C 0 0 0 0 0 0 0.0056 -2.5571 0.0929 C 0 0 0 0 0 0 -1.2235 -1.8698 -0.0157 C 0 0 0 0 0 0 -1.1952 -0.5289 -0.2127 N 0 0 0 0 0 0 -0.0185 0.0871 -0.2974 C 0 0 0 0 0 0 1.2109 -0.4025 -0.2086 N 0 0 0 0 0 0 -0.0795 1.4255 -0.5016 N 0 0 0 0 0 0 -2.4140 -2.4900 0.0629 N 0 0 0 0 0 0 -3.7173 -1.8717 0.2099 C 0 0 0 0 0 0 -4.8047 -2.9368 0.0471 C 0 0 0 0 0 0 -4.5346 -3.9915 0.9542 O 0 0 0 0 0 0 0.3588 -3.8836 0.2847 N 0 0 0 0 0 0 1.6589 -3.9466 0.3009 N 0 0 0 0 0 0 3.8868 -2.3007 2.2556 H 0 0 0 0 0 0 4.1343 -3.9380 1.6500 H 0 0 0 0 0 0 5.3569 -2.7029 1.3726 H 0 0 0 0 0 0 4.0063 -3.0787 -0.7239 H 0 0 0 0 0 0 3.8036 -1.4442 -0.1282 H 0 0 0 0 0 0 0.7629 1.9588 -0.3629 H 0 0 0 0 0 0 -0.9716 1.8745 -0.3728 H 0 0 0 0 0 0 -2.4104 -3.4669 0.3398 H 0 0 0 0 0 0 -3.7813 -1.4050 1.1939 H 0 0 0 0 0 0 -3.8430 -1.0811 -0.5316 H 0 0 0 0 0 0 -5.7891 -2.5115 0.2486 H 0 0 0 0 0 0 -4.8176 -3.3229 -0.9736 H 0 0 0 0 0 0 -5.2118 -4.6462 0.8703 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 16 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 M END > ZINC01672346 > -68.4579 > 0.000124039 > 1 > ZINC01672346-920 $$$$ ZINC01672827 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -1.4020 1.9499 0.0389 C 0 0 0 0 0 0 -1.4341 3.3594 0.0400 C 0 0 0 0 0 0 -0.2279 4.0844 0.0063 C 0 0 0 0 0 0 1.0090 3.4150 -0.0362 C 0 0 0 0 0 0 1.0401 2.0059 -0.0369 C 0 0 0 0 0 0 -0.1602 1.2640 -0.0002 C 0 0 0 0 0 0 -0.0511 -0.1474 -0.0011 N 0 0 0 0 0 0 -1.1060 -0.8120 -0.0319 N 0 0 0 0 0 0 -1.0367 -2.1903 -0.0222 N 0 0 0 0 0 0 -2.3150 -2.8984 -0.0781 C 0 0 0 0 0 0 -2.8662 -3.0490 -1.5034 C 0 0 0 0 0 0 -2.2286 -4.1280 -2.1583 O 0 0 0 0 0 0 0.2575 -2.8906 0.0563 C 0 0 0 0 0 0 0.8258 -2.9738 1.4815 C 0 0 0 0 0 0 0.2028 -4.0273 2.1897 O 0 0 0 0 0 0 -0.2553 5.8748 -0.0142 S 0 0 0 0 0 0 -1.6225 6.3218 -0.3101 O 0 0 0 0 0 0 0.4850 6.3892 1.1444 O 0 0 0 0 0 0 0.6690 6.2509 -1.3895 N 0 0 0 0 0 0 -2.3375 1.4101 0.0707 H 0 0 0 0 0 0 -2.3764 3.8872 0.0697 H 0 0 0 0 0 0 1.9229 3.9908 -0.0643 H 0 0 0 0 0 0 1.9911 1.4933 -0.0663 H 0 0 0 0 0 0 -2.2066 -3.8738 0.3992 H 0 0 0 0 0 0 -3.0317 -2.3441 0.5292 H 0 0 0 0 0 0 -3.9342 -3.2657 -1.4594 H 0 0 0 0 0 0 -2.7483 -2.1266 -2.0741 H 0 0 0 0 0 0 -2.5624 -4.1940 -3.0401 H 0 0 0 0 0 0 0.1408 -3.8924 -0.3603 H 0 0 0 0 0 0 0.9697 -2.3884 -0.5989 H 0 0 0 0 0 0 1.8947 -3.1849 1.4353 H 0 0 0 0 0 0 0.7077 -2.0294 2.0147 H 0 0 0 0 0 0 0.5348 -4.0418 3.0746 H 0 0 0 0 0 0 0.1062 6.0677 -2.2170 H 0 0 0 0 0 0 0.9198 7.2358 -1.3390 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC01672827 > 0.861507 > 9.54136e-05 > 1 > ZINC01672827-921 $$$$ ZINC01679068 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 5.0494 -1.9749 4.3566 C 0 0 0 0 0 0 4.8787 -0.7933 3.4133 C 0 0 0 0 0 0 5.6758 0.1393 3.4447 O 0 0 0 0 0 0 3.8366 -0.8408 2.5733 N 0 0 0 0 0 0 3.4842 0.2064 1.6195 C 0 0 1 0 0 0 3.6469 1.1778 2.0937 H 0 0 0 0 0 0 4.3614 0.1163 0.3578 C 0 0 0 0 0 0 3.9530 1.1810 -0.6675 C 0 0 0 0 0 0 2.4637 1.0742 -1.0274 C 0 0 0 0 0 0 1.5524 1.1726 0.2245 C 0 0 2 0 0 0 1.7268 2.1501 0.6808 H 0 0 0 0 0 0 1.9922 0.0939 1.2509 C 0 0 0 0 0 0 0.0323 1.0835 -0.1326 C 0 0 0 0 0 0 -0.4266 2.1591 -1.1412 C 0 0 0 0 0 0 -0.0843 3.3357 -1.0206 O 0 0 0 0 0 0 -1.1745 1.7498 -2.1793 N 0 0 0 0 0 0 -1.6008 2.6639 -3.1397 N 0 0 0 0 0 0 -0.9158 1.2552 1.0769 C 0 0 0 0 0 0 -0.5693 1.8913 2.0734 O 0 0 0 0 0 0 -2.1072 0.6351 1.0274 N 0 0 0 0 0 0 -2.9870 0.7245 2.1031 N 0 0 0 0 0 0 5.1855 -2.8982 3.7939 H 0 0 0 0 0 0 5.9258 -1.8296 4.9890 H 0 0 0 0 0 0 4.1779 -2.0778 5.0028 H 0 0 0 0 0 0 3.2314 -1.6438 2.6257 H 0 0 0 0 0 0 5.4120 0.2516 0.6206 H 0 0 0 0 0 0 4.2792 -0.8750 -0.0893 H 0 0 0 0 0 0 4.1606 2.1733 -0.2635 H 0 0 0 0 0 0 4.5627 1.0832 -1.5664 H 0 0 0 0 0 0 2.2827 0.1333 -1.5486 H 0 0 0 0 0 0 2.2332 1.8684 -1.7387 H 0 0 0 0 0 0 1.4088 0.1812 2.1680 H 0 0 0 0 0 0 1.7852 -0.8976 0.8466 H 0 0 0 0 0 0 -0.1493 0.0992 -0.5646 H 0 0 0 0 0 0 -1.3915 0.7751 -2.3256 H 0 0 0 0 0 0 -2.4310 3.1434 -2.7948 H 0 0 0 0 0 0 -0.8760 3.3779 -3.2288 H 0 0 0 0 0 0 -2.3868 0.0793 0.2334 H 0 0 0 0 0 0 -2.4294 0.9141 2.9379 H 0 0 0 0 0 0 -3.5901 1.5351 1.9718 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC01679068 > 5_S_4_12_7_6 > 10_R_13_12_9_11 > 12.1915 > 0.000182484 > 1 > 5_S_4_12_7_6 > 10_R_13_12_9_11 > 5_S_4_12_7_6 > 10_R_13_12_9_11 > ZINC01679068-922 $$$$ ZINC01680550 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.1831 1.1099 -0.0535 C 0 0 0 0 0 0 -0.7714 1.6051 1.2350 C 0 0 0 0 0 0 -1.0231 0.6515 2.3564 C 0 0 0 0 0 0 -0.7706 -0.5483 2.2591 O 0 0 0 0 0 0 -1.5497 1.1825 3.4752 N 0 0 0 0 0 0 -1.7215 0.5599 4.2444 H 0 0 0 0 0 0 -1.8568 2.4811 3.6665 C 0 0 0 0 0 0 -2.3414 2.8539 4.7314 O 0 0 0 0 0 0 -1.6103 3.3031 2.5965 N 0 0 0 0 0 0 -1.0669 2.8556 1.3957 N 0 0 0 0 0 0 -1.7315 4.7505 2.7554 C 0 0 2 0 0 0 -2.4965 4.9498 3.5120 H 0 0 0 0 0 0 -2.0991 5.4774 1.4343 C 0 0 0 0 0 0 -2.2043 6.9707 1.7499 C 0 0 1 0 0 0 -3.0008 7.1370 2.4788 H 0 0 0 0 0 0 -0.8620 7.4436 2.3156 C 0 0 2 0 0 0 -0.0758 7.3264 1.5673 H 0 0 0 0 0 0 -0.5123 6.6239 3.5802 C 0 0 1 0 0 0 -1.2620 6.8018 4.3541 H 0 0 0 0 0 0 -0.5039 5.2414 3.2112 O 0 0 0 0 0 0 0.8853 6.9572 4.1278 C 0 0 0 0 0 0 1.0310 6.4590 5.4466 O 0 0 0 0 0 0 -1.0478 8.8150 2.5745 O 0 0 0 0 0 0 -2.4869 7.7333 0.5853 O 0 0 0 0 0 0 -0.8267 0.3540 -0.5037 H 0 0 0 0 0 0 0.7935 0.6579 0.1207 H 0 0 0 0 0 0 -0.0571 1.9198 -0.7722 H 0 0 0 0 0 0 -1.3270 5.3056 0.6828 H 0 0 0 0 0 0 -3.0411 5.0793 1.0567 H 0 0 0 0 0 0 1.6627 6.5545 3.4776 H 0 0 0 0 0 0 1.0218 8.0392 4.1620 H 0 0 0 0 0 0 1.9056 6.6485 5.7486 H 0 0 0 0 0 0 -1.5245 9.1246 1.8106 H 0 0 0 0 0 0 -3.3255 7.4638 0.2388 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 M END > ZINC01680550 > 11_S_20_9_13_12 > 14_S_24_16_13_15 > 16_R_23_18_14_17 > 18_S_20_16_21_19 > 13.6459 > 5.85154e-05 > 1 > 11_S_20_9_13_12 > 14_S_24_16_13_15 > 16_R_23_18_14_17 > 18_S_20_16_21_19 > 11_S_20_9_13_12 > 14_S_24_16_13_15 > 16_R_23_18_14_17 > 18_S_20_16_21_19 > ZINC01680550-923 $$$$ ZINC01680588 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.3775 0.4252 -0.3603 C 0 0 0 0 0 0 4.0885 -0.5052 0.3450 C 0 0 0 0 0 0 3.6065 -0.5245 1.6903 C 0 0 0 0 0 0 3.8710 -1.1952 2.9001 C 0 0 0 0 0 0 3.1582 -0.8951 3.9946 N 0 0 0 0 0 0 2.2096 0.0374 3.9169 C 0 0 0 0 0 0 1.8375 0.7521 2.8579 N 0 0 0 0 0 0 2.5658 0.4379 1.7539 C 0 0 0 0 0 0 2.4223 0.9886 0.4874 N 0 0 0 0 0 0 1.4416 2.0657 0.1305 C 0 0 2 0 0 0 1.7084 2.9028 0.7784 H 0 0 0 0 0 0 -0.0086 1.5665 0.2948 C 0 0 2 0 0 0 -0.0129 0.5439 0.6777 H 0 0 0 0 0 0 -0.5627 1.6424 -1.1248 C 0 0 1 0 0 0 -1.0570 2.6002 -1.3009 H 0 0 0 0 0 0 0.7026 1.5568 -1.9846 C 0 0 2 0 0 0 1.0523 0.5231 -2.0285 H 0 0 0 0 0 0 1.6028 2.3567 -1.2266 O 0 0 0 0 0 0 0.5700 2.1603 -3.3912 C 0 0 0 0 0 0 1.6423 1.7127 -4.1983 O 0 0 0 0 0 0 -1.4619 0.5673 -1.3303 O 0 0 0 0 0 0 -0.7897 2.4008 1.1208 O 0 0 0 0 0 0 4.8088 -2.1347 3.0430 N 0 0 0 0 0 0 5.5848 -1.6424 -0.3962 Br 0 0 0 0 0 0 3.4683 0.7294 -1.3949 H 0 0 0 0 0 0 1.6704 0.2363 4.8315 H 0 0 0 0 0 0 -0.3609 1.8356 -3.8570 H 0 0 0 0 0 0 0.5499 3.2503 -3.3469 H 0 0 0 0 0 0 1.6534 2.2100 -5.0029 H 0 0 0 0 0 0 -1.7565 0.5768 -2.2283 H 0 0 0 0 0 0 -1.6382 1.9891 1.1995 H 0 0 0 0 0 0 5.4034 -2.4074 2.2726 H 0 0 0 0 0 0 4.9650 -2.5672 3.9399 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC01680588 > 10_S_18_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > -31.0982 > 0.000111686 > 1 > 10_S_18_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 10_S_18_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > ZINC01680588-924 $$$$ ZINC01681570 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -0.9969 2.2679 0.5690 C 0 0 0 0 0 0 -1.2562 3.1541 -0.4296 C 0 0 0 0 0 0 -0.3770 3.3378 -1.4772 N 0 0 0 0 0 0 -0.5507 4.0690 -2.1545 H 0 0 0 0 0 0 0.7830 2.5892 -1.5925 C 0 0 0 0 0 0 1.5572 2.7495 -2.5268 O 0 0 0 0 0 0 1.0204 1.6583 -0.5918 N 0 0 0 0 0 0 1.8600 1.1052 -0.6608 H 0 0 0 0 0 0 0.2029 1.4379 0.5163 C 0 0 0 0 0 0 0.5289 0.6027 1.3555 O 0 0 0 0 0 0 -2.4061 4.0536 -0.4151 C 0 0 0 0 0 0 -2.2757 5.2468 -0.6935 O 0 0 0 0 0 0 -3.6256 3.5352 -0.1041 N 0 0 0 0 0 0 -4.7695 4.4337 0.1244 C 0 0 0 0 0 0 -5.3884 4.9457 -1.1899 C 0 0 0 0 0 0 -6.4503 4.0943 -1.5691 O 0 0 0 0 0 0 -4.0031 2.1144 -0.1973 C 0 0 0 0 0 0 -4.3235 1.4985 1.1779 C 0 0 0 0 0 0 -3.6505 0.2646 1.3018 O 0 0 0 0 0 0 -1.6495 2.1615 1.4210 H 0 0 0 0 0 0 -5.5292 3.9649 0.7512 H 0 0 0 0 0 0 -4.4240 5.2912 0.7061 H 0 0 0 0 0 0 -5.8000 5.9439 -1.0333 H 0 0 0 0 0 0 -4.6555 5.0311 -1.9938 H 0 0 0 0 0 0 -6.8451 4.4310 -2.3611 H 0 0 0 0 0 0 -4.8855 2.0268 -0.8330 H 0 0 0 0 0 0 -3.2511 1.5289 -0.7282 H 0 0 0 0 0 0 -4.0163 2.1509 1.9969 H 0 0 0 0 0 0 -5.3989 1.3440 1.2821 H 0 0 0 0 0 0 -3.9126 -0.1583 2.1077 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC01681570 > -40.3193 > 0.000111374 > 1 > ZINC01681570-925 $$$$ ZINC01681595 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 2.4843 0.8480 0.0609 C 0 0 0 0 0 0 1.1824 1.6320 0.0493 C 0 0 0 0 0 0 -0.0339 0.9148 0.1257 C 0 0 0 0 0 0 -1.2669 1.5960 0.1168 C 0 0 0 0 0 0 -1.2847 3.0002 0.0354 C 0 0 0 0 0 0 -0.0881 3.7300 -0.0434 C 0 0 0 0 0 0 1.1458 3.0516 -0.0427 C 0 0 0 0 0 0 2.6272 4.0736 -0.1517 S 0 0 0 0 0 0 3.6462 3.3703 -0.9405 O 0 0 0 0 0 0 2.2519 5.4569 -0.4719 O 0 0 0 0 0 0 3.1950 4.0850 1.4487 N 0 0 0 0 0 0 -2.8410 3.8780 0.0184 S 0 0 0 0 0 0 -3.9536 2.9341 0.1838 O 0 0 0 0 0 0 -2.7042 5.0604 0.8772 O 0 0 0 0 0 0 -2.9199 4.4649 -1.5731 N 0 0 0 0 0 0 2.9406 0.8552 -0.9297 H 0 0 0 0 0 0 3.1936 1.2692 0.7723 H 0 0 0 0 0 0 2.3198 -0.1927 0.3416 H 0 0 0 0 0 0 -0.0304 -0.1643 0.1893 H 0 0 0 0 0 0 -2.1989 1.0509 0.1726 H 0 0 0 0 0 0 -0.1221 4.8080 -0.0989 H 0 0 0 0 0 0 3.6700 3.2068 1.6390 H 0 0 0 0 0 0 3.8326 4.8713 1.5537 H 0 0 0 0 0 0 -2.3210 5.2836 -1.6531 H 0 0 0 0 0 0 -3.8875 4.7084 -1.7732 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 M END > ZINC01681595 > -49.4223 > 6.29927e-05 > 1 > ZINC01681595-926 $$$$ ZINC01681686 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.1371 2.9543 -0.3920 C 0 0 0 0 0 0 3.9488 1.9014 -0.2360 N 0 0 0 0 0 0 3.4205 0.6938 0.0542 C 0 0 0 0 0 0 2.0164 0.5729 0.1853 C 0 0 0 0 0 0 1.2874 1.7752 -0.0079 C 0 0 0 0 0 0 1.8028 3.0010 -0.3036 N 0 0 0 0 0 0 -0.0388 1.4305 0.1615 N 0 0 0 0 0 0 -0.0291 0.0782 0.4426 C 0 0 0 0 0 0 1.1543 -0.4789 0.4654 N 0 0 0 0 0 0 -1.1785 2.3245 0.0678 C 0 0 1 0 0 0 -0.9618 3.1488 0.7489 H 0 0 0 0 0 0 -1.4258 2.9317 -1.3213 C 0 0 0 0 0 0 -2.5275 3.3877 -1.6351 O 0 0 0 0 0 0 -2.3156 1.5919 0.4398 O 0 0 0 0 0 0 -3.2763 2.2648 1.2541 C 0 0 1 0 0 0 -3.4209 3.2701 0.8560 H 0 0 0 0 0 0 -4.6178 1.5205 1.1184 C 0 0 0 0 0 0 -4.5635 0.2131 1.6665 O 0 0 0 0 0 0 -2.7944 2.4119 2.7051 C 0 0 0 0 0 0 -2.1041 3.3762 3.0340 O 0 0 0 0 0 0 4.2544 -0.3381 0.2038 N 0 0 0 0 0 0 3.6283 3.8908 -0.6198 H 0 0 0 0 0 0 -0.9324 -0.4894 0.6328 H 0 0 0 0 0 0 -0.5700 2.9287 -1.9966 H 0 0 0 0 0 0 -5.4111 2.0814 1.6149 H 0 0 0 0 0 0 -4.8913 1.4563 0.0642 H 0 0 0 0 0 0 -5.3375 -0.2638 1.4023 H 0 0 0 0 0 0 -3.0882 1.6206 3.3946 H 0 0 0 0 0 0 3.8594 -1.2401 0.4261 H 0 0 0 0 0 0 5.2461 -0.1969 0.1062 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 14 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC01681686 > 10_R_14_7_12_11 > 15_S_14_19_17_16 > -3.33159 > 0.000106261 > 1 > 10_R_14_7_12_11 > 15_S_14_19_17_16 > 10_R_14_7_12_11 > 15_S_14_19_17_16 > ZINC01681686-927 $$$$ ZINC01683110 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.4155 1.9302 4.9826 C 0 0 0 0 0 0 0.9614 2.3069 3.6515 N 0 0 0 0 0 0 -0.0854 1.7540 3.0291 C 0 0 0 0 0 0 -0.7648 0.8613 3.5308 O 0 0 0 0 0 0 -0.4019 2.2829 1.6269 C 0 0 2 0 0 0 -1.0864 3.1284 1.7115 H 0 0 0 0 0 0 -0.9836 1.2304 0.6669 C 0 0 2 0 0 0 -0.5702 0.2420 0.8809 H 0 0 0 0 0 0 -0.4719 1.7119 -0.6763 C 0 0 2 0 0 0 -0.3540 0.8992 -1.3948 H 0 0 0 0 0 0 0.8755 2.3579 -0.3169 C 0 0 1 0 0 0 1.1956 3.1478 -0.9996 H 0 0 0 0 0 0 0.7992 2.7685 1.0191 O 0 0 0 0 0 0 1.9546 1.3293 -0.3993 N 0 0 0 0 0 0 2.6953 0.7353 0.6041 C 0 0 0 0 0 0 3.5826 -0.1391 0.2060 N 0 0 0 0 0 0 3.4550 -0.1271 -1.1768 C 0 0 0 0 0 0 2.4460 0.7912 -1.5667 C 0 0 0 0 0 0 2.0535 1.0634 -2.8418 N 0 0 0 0 0 0 2.7468 0.3441 -3.7310 C 0 0 0 0 0 0 3.7155 -0.5516 -3.5061 N 0 0 0 0 0 0 4.0951 -0.8111 -2.2379 C 0 0 0 0 0 0 5.0645 -1.7086 -2.0431 N 0 0 0 0 0 0 -1.4081 2.6376 -1.1872 O 0 0 0 0 0 0 -2.4120 1.1829 0.6608 O 0 0 0 0 0 0 1.6917 0.8750 5.0131 H 0 0 0 0 0 0 2.2856 2.5206 5.2701 H 0 0 0 0 0 0 0.6291 2.0976 5.7203 H 0 0 0 0 0 0 1.4517 3.0369 3.1520 H 0 0 0 0 0 0 2.5624 0.9653 1.6521 H 0 0 0 0 0 0 2.4907 0.5061 -4.7694 H 0 0 0 0 0 0 5.3514 -1.9036 -1.0954 H 0 0 0 0 0 0 5.4862 -2.1649 -2.8350 H 0 0 0 0 0 0 -2.2283 2.3394 -0.7981 H 0 0 0 0 0 0 -2.6901 0.8321 1.4988 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 25 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 24 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 M END > ZINC01683110 > 5_S_13_3_7_6 > 7_S_25_5_9_8 > 9_R_24_11_7_10 > 11_R_13_14_9_12 > 3.28127 > 0.000104771 > 1 > 5_S_13_3_7_6 > 7_S_25_5_9_8 > 9_R_24_11_7_10 > 11_R_13_14_9_12 > 5_S_13_3_7_6 > 7_S_25_5_9_8 > 9_R_24_11_7_10 > 11_R_13_14_9_12 > ZINC01683110-928 $$$$ ZINC01684694 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.4210 3.0810 -0.2257 C 0 0 0 0 0 0 -1.6945 2.6597 1.0395 C 0 0 0 0 0 0 -2.0945 3.2039 2.2797 C 0 0 0 0 0 0 -1.4316 2.8324 3.4645 C 0 0 0 0 0 0 -0.3818 1.8932 3.4165 C 0 0 0 0 0 0 0.0332 1.3590 2.1818 C 0 0 0 0 0 0 -0.6199 1.7376 0.9890 C 0 0 0 0 0 0 -0.1626 1.1418 -0.3307 C 0 0 0 0 0 0 0.1889 1.5182 4.5722 N 0 0 0 0 0 0 1.5111 1.9968 4.8962 C 0 0 2 0 0 0 2.1869 1.7544 4.0730 H 0 0 0 0 0 0 1.9894 1.3924 6.2156 C 0 0 2 0 0 0 1.1402 1.2393 6.8864 H 0 0 0 0 0 0 2.8922 2.4941 6.7228 C 0 0 1 0 0 0 3.8432 2.4999 6.1865 H 0 0 0 0 0 0 2.0551 3.7230 6.3589 C 0 0 2 0 0 0 1.2209 3.8196 7.0569 H 0 0 0 0 0 0 1.5488 3.3803 5.0662 O 0 0 0 0 0 0 2.8616 5.0271 6.2770 C 0 0 0 0 0 0 1.9880 6.1421 6.2505 O 0 0 0 0 0 0 3.0937 2.3065 8.1071 O 0 0 0 0 0 0 2.7294 0.2096 6.0305 O 0 0 0 0 0 0 -1.7545 3.3955 4.6412 N 0 0 0 0 0 0 -2.8611 2.2149 -0.7201 H 0 0 0 0 0 0 -3.2249 3.7849 -0.0090 H 0 0 0 0 0 0 -1.7320 3.5644 -0.9185 H 0 0 0 0 0 0 -2.9027 3.9190 2.3158 H 0 0 0 0 0 0 0.8413 0.6438 2.1548 H 0 0 0 0 0 0 -0.9726 0.5811 -0.7975 H 0 0 0 0 0 0 0.6776 0.4611 -0.1912 H 0 0 0 0 0 0 0.1557 1.9283 -1.0151 H 0 0 0 0 0 0 -0.4909 1.6905 5.3034 H 0 0 0 0 0 0 3.5000 5.1177 7.1572 H 0 0 0 0 0 0 3.5118 5.0280 5.4015 H 0 0 0 0 0 0 2.5020 6.9296 6.1589 H 0 0 0 0 0 0 3.3706 1.4044 8.2044 H 0 0 0 0 0 0 2.1711 -0.3802 5.5425 H 0 0 0 0 0 0 -0.9150 3.6300 5.1603 H 0 0 0 0 0 0 -2.3633 4.1962 4.5723 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC01684694 > 10_S_18_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 2.60661 > 5.74799e-05 > 1 > 10_S_18_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 10_S_18_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > ZINC01684694-929 $$$$ ZINC01685069 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -5.0505 2.4343 1.9415 C 0 0 0 0 0 0 -4.0882 1.8346 1.0145 N 0 3 0 0 0 0 -3.3263 0.7628 1.2565 C 0 0 0 0 0 0 -2.4946 0.3971 0.2380 N 0 0 0 0 0 0 -2.7810 1.3212 -0.7288 C 0 0 0 0 0 0 -3.7291 2.1851 -0.2636 C 0 0 0 0 0 0 -4.1780 3.2921 -1.1577 C 0 0 0 0 0 0 -5.0372 4.1069 -0.8112 O 0 0 0 0 0 0 -3.5531 3.2958 -2.3549 N 0 0 0 0 0 0 -3.8004 4.0113 -3.0159 H 0 0 0 0 0 0 -2.6034 2.4213 -2.7700 C 0 0 0 0 0 0 -2.1497 2.5890 -3.8897 O 0 0 0 0 0 0 -2.1962 1.4119 -1.9331 N 0 5 0 0 0 0 -1.5682 -0.7783 0.2006 C 0 0 1 0 0 0 -2.0367 -1.4556 -0.5147 H 0 0 0 0 0 0 -0.1087 -0.3978 -0.1788 C 0 0 2 0 0 0 0.1955 -0.9777 -1.0514 H 0 0 0 0 0 0 0.6784 -0.7638 1.0780 C 0 0 1 0 0 0 1.4652 -0.0410 1.3021 H 0 0 0 0 0 0 -0.4047 -0.7587 2.1660 C 0 0 1 0 0 0 -0.6161 0.2811 2.4252 H 0 0 0 0 0 0 -1.5262 -1.3125 1.4885 O 0 0 0 0 0 0 -0.1015 -1.5558 3.4408 C 0 0 0 0 0 0 -1.0221 -1.1757 4.4515 O 0 0 0 0 0 0 1.2819 -2.0389 0.9446 O 0 0 0 0 0 0 0.0962 0.9721 -0.4564 O 0 0 0 0 0 0 -6.0456 2.3970 1.4962 H 0 0 0 0 0 0 -5.0521 1.8925 2.8880 H 0 0 0 0 0 0 -4.7745 3.4750 2.1174 H 0 0 0 0 0 0 -3.3406 0.2091 2.1793 H 0 0 0 0 0 0 -0.1530 -2.6289 3.2501 H 0 0 0 0 0 0 0.9092 -1.3360 3.7871 H 0 0 0 0 0 0 -0.8587 -1.7110 5.2145 H 0 0 0 0 0 0 1.8979 -1.9899 0.2271 H 0 0 0 0 0 0 -0.5821 1.2113 -1.1232 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 26 35 1 0 0 0 M CHG 2 2 1 13 -1 M END > ZINC01685069 > 14_R_22_4_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > -31.1744 > 7.39663e-05 > 1 > 14_R_22_4_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > 14_R_22_4_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > ZINC01685069-930 $$$$ ZINC01687805 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -3.0346 0.5803 -1.4392 C 0 0 0 0 0 0 -3.6471 0.9643 -2.5824 C 0 0 0 0 0 0 -3.0683 0.6257 -3.8808 C 0 0 0 0 0 0 -3.5262 0.9253 -4.9802 O 0 0 0 0 0 0 -1.8791 -0.1004 -3.8164 N 0 0 0 0 0 0 -1.4512 -0.3711 -4.6865 H 0 0 0 0 0 0 -1.2433 -0.5102 -2.6523 C 0 0 0 0 0 0 -0.1943 -1.1461 -2.7179 O 0 0 0 0 0 0 -1.8555 -0.1439 -1.4329 N 0 0 0 0 0 0 -1.3590 -0.5339 -0.1689 N 0 0 0 0 0 0 -0.0288 0.0132 0.1767 C 0 0 0 0 0 0 0.1003 1.5429 0.0662 C 0 0 0 0 0 0 -0.5905 2.1599 1.1351 O 0 0 0 0 0 0 -1.5173 -1.9780 0.0984 C 0 0 0 0 0 0 -2.9778 -2.4427 0.2430 C 0 0 0 0 0 0 -3.5397 -2.7495 -1.0196 O 0 0 0 0 0 0 -4.8659 1.7027 -2.5694 C 0 0 0 0 0 0 -5.8526 2.3048 -2.4825 N 0 0 0 0 0 0 -3.4868 0.8457 -0.4939 H 0 0 0 0 0 0 0.7188 -0.4571 -0.4630 H 0 0 0 0 0 0 0.2228 -0.2883 1.1943 H 0 0 0 0 0 0 1.1529 1.8197 0.1363 H 0 0 0 0 0 0 -0.2586 1.9188 -0.8923 H 0 0 0 0 0 0 -0.4394 3.0929 1.1018 H 0 0 0 0 0 0 -0.9814 -2.5692 -0.6456 H 0 0 0 0 0 0 -1.0249 -2.1850 1.0493 H 0 0 0 0 0 0 -3.0050 -3.3503 0.8474 H 0 0 0 0 0 0 -3.5800 -1.6967 0.7636 H 0 0 0 0 0 0 -4.3760 -3.1716 -0.8878 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 3 0 0 0 M END > ZINC01687805 > 5.91229 > 7.90378e-05 > 1 > ZINC01687805-931 $$$$ ZINC01688107 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 2.3158 4.2222 -0.0966 C 0 0 0 0 0 0 2.8354 4.2896 -1.5404 C 0 0 0 0 0 0 1.9856 5.1149 -2.3135 O 0 0 0 0 0 0 1.1071 3.4050 0.0098 N 0 0 0 0 0 0 -0.1232 4.1879 0.1249 C 0 0 0 0 0 0 -0.6443 4.2253 1.5693 C 0 0 0 0 0 0 0.1830 5.0648 2.3516 O 0 0 0 0 0 0 1.1260 2.0131 0.0021 C 0 0 0 0 0 0 -0.0530 1.3988 0.0848 N 0 0 0 0 0 0 0.0687 0.0893 0.0731 C 0 0 0 0 0 0 1.1620 -0.6417 -0.0125 N 0 0 0 0 0 0 2.2351 0.1196 -0.0899 C 0 0 0 0 0 0 2.3213 1.4319 -0.0871 N 0 0 0 0 0 0 3.4195 -0.5447 -0.1881 N 0 0 0 0 0 0 -1.0972 -0.6079 0.1639 N 0 0 0 0 0 0 2.1459 5.2258 0.2957 H 0 0 0 0 0 0 3.0830 3.7888 0.5461 H 0 0 0 0 0 0 3.8367 4.7218 -1.5487 H 0 0 0 0 0 0 2.9141 3.2987 -1.9893 H 0 0 0 0 0 0 2.2696 5.0826 -3.2138 H 0 0 0 0 0 0 0.0193 5.2000 -0.2563 H 0 0 0 0 0 0 -0.8785 3.7410 -0.5226 H 0 0 0 0 0 0 -1.6569 4.6301 1.5822 H 0 0 0 0 0 0 -0.6960 3.2277 2.0073 H 0 0 0 0 0 0 -0.0999 5.0149 3.2514 H 0 0 0 0 0 0 3.4062 -1.5220 0.0518 H 0 0 0 0 0 0 4.2506 -0.0126 0.0078 H 0 0 0 0 0 0 -1.9424 -0.0964 -0.0263 H 0 0 0 0 0 0 -1.0574 -1.5818 -0.0868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 2 19 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 M END > ZINC01688107 > -235.688 > 0.000225599 > 1 > ZINC01688107-932 $$$$ ZINC01688113 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -0.8642 1.7277 0.9804 C 0 0 0 0 0 0 -0.2256 0.9274 -0.1556 C 0 0 0 0 0 0 -1.1973 0.7436 -1.1696 O 0 0 0 0 0 0 -2.0629 1.0503 1.4314 N 0 0 0 0 0 0 -2.8505 1.3963 2.4968 C 0 0 0 0 0 0 -2.3320 2.2369 3.3773 N 0 0 0 0 0 0 -3.1784 2.4930 4.3616 C 0 0 0 0 0 0 -4.3986 2.0248 4.5351 N 0 0 0 0 0 0 -4.7466 1.1994 3.5598 C 0 0 0 0 0 0 -4.0423 0.8297 2.5068 N 0 0 0 0 0 0 -5.9991 0.6507 3.6301 N 0 0 0 0 0 0 -6.8604 0.5989 4.7940 C 0 0 0 0 0 0 -8.2151 0.0104 4.3974 C 0 0 0 0 0 0 -7.9908 -1.2476 3.7862 O 0 0 0 0 0 0 -2.7549 3.3585 5.3347 N 0 0 0 0 0 0 -1.3905 3.7689 5.5971 C 0 0 0 0 0 0 -1.3835 4.8421 6.6866 C 0 0 0 0 0 0 -2.0592 4.3284 7.8206 O 0 0 0 0 0 0 -0.1671 1.8370 1.8125 H 0 0 0 0 0 0 -1.1289 2.7319 0.6468 H 0 0 0 0 0 0 0.1239 -0.0426 0.2024 H 0 0 0 0 0 0 0.6382 1.4587 -0.5581 H 0 0 0 0 0 0 -0.8090 0.2529 -1.8785 H 0 0 0 0 0 0 -2.5314 0.5248 0.7068 H 0 0 0 0 0 0 -6.1834 -0.0793 2.9561 H 0 0 0 0 0 0 -6.3824 -0.0111 5.5617 H 0 0 0 0 0 0 -6.9830 1.6009 5.2078 H 0 0 0 0 0 0 -8.8510 -0.1090 5.2760 H 0 0 0 0 0 0 -8.7365 0.6714 3.7030 H 0 0 0 0 0 0 -8.8251 -1.6239 3.5487 H 0 0 0 0 0 0 -3.3614 3.4226 6.1400 H 0 0 0 0 0 0 -0.8120 2.8976 5.9068 H 0 0 0 0 0 0 -0.9367 4.1487 4.6805 H 0 0 0 0 0 0 -0.3595 5.1099 6.9514 H 0 0 0 0 0 0 -1.8801 5.7500 6.3396 H 0 0 0 0 0 0 -2.0465 4.9816 8.5043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 M END > ZINC01688113 > -257.102 > 0.000124161 > 1 > ZINC01688113-933 $$$$ ZINC01692108 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -4.0565 -0.2466 0.0089 C 0 0 0 0 0 0 -2.7128 -0.2462 -0.0046 N 0 0 0 0 0 0 -2.1239 -1.0644 -0.0107 H 0 0 0 0 0 0 -2.3325 1.0866 -0.0051 C 0 0 0 0 0 0 -3.5561 1.8064 0.0088 C 0 0 0 0 0 0 -4.6513 0.9448 0.0178 N 0 0 0 0 0 0 -3.4696 3.2221 0.0136 C 0 0 0 0 0 0 -2.2537 3.8312 0.0045 N 0 0 0 0 0 0 -1.1067 3.1372 -0.0085 N 0 0 0 0 0 0 -1.1183 1.7859 -0.0148 C 0 0 0 0 0 0 0.0459 1.1259 -0.0254 N 0 0 0 0 0 0 1.3553 1.6820 -0.3015 C 0 0 0 0 0 0 2.4176 0.6120 -0.0321 C 0 0 0 0 0 0 2.0312 -0.5875 -0.6871 O 0 0 0 0 0 0 -4.5731 3.9767 0.0269 N 0 0 0 0 0 0 -4.6614 5.3847 0.3611 C 0 0 0 0 0 0 -6.0885 5.8803 0.1164 C 0 0 0 0 0 0 -6.9758 5.0805 0.8773 O 0 0 0 0 0 0 -4.6278 -1.1642 0.0130 H 0 0 0 0 0 0 0.0409 0.1279 -0.1809 H 0 0 0 0 0 0 1.3899 2.0019 -1.3442 H 0 0 0 0 0 0 1.5334 2.5656 0.3138 H 0 0 0 0 0 0 3.3919 0.9448 -0.3937 H 0 0 0 0 0 0 2.5136 0.4267 1.0392 H 0 0 0 0 0 0 2.7447 -1.2057 -0.6227 H 0 0 0 0 0 0 -5.4304 3.4591 0.1836 H 0 0 0 0 0 0 -4.3799 5.5245 1.4060 H 0 0 0 0 0 0 -3.9532 5.9546 -0.2426 H 0 0 0 0 0 0 -6.1845 6.9262 0.4118 H 0 0 0 0 0 0 -6.3446 5.8142 -0.9424 H 0 0 0 0 0 0 -7.8608 5.3711 0.7169 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC01692108 > -24.7242 > 6.74429e-05 > 1 > ZINC01692108-934 $$$$ ZINC01693058 3D Structure written by MMmdl. 39 38 0 0 1 0 999 V2000 0.3323 3.5537 1.2940 C 0 0 0 0 0 0 1.1352 3.0908 0.0475 C 0 0 0 0 0 0 1.2806 1.5434 0.0619 C 0 0 0 0 0 0 0.0344 0.8580 0.0477 O 0 0 0 0 0 0 2.5470 3.7406 0.0616 C 0 0 0 0 0 0 2.5153 5.1626 0.0471 O 0 0 0 0 0 0 0.3913 3.5194 -1.2440 C 0 0 0 0 0 0 1.1052 3.1077 -2.4064 O 0 0 0 0 0 0 0.4498 3.4853 -3.6140 C 0 0 0 0 0 0 1.2563 3.0203 -4.8544 C 0 0 0 0 0 0 0.5162 3.4467 -6.1517 C 0 0 0 0 0 0 1.1963 3.0545 -7.3395 O 0 0 0 0 0 0 2.6675 3.6705 -4.8174 C 0 0 0 0 0 0 2.6361 5.0923 -4.8454 O 0 0 0 0 0 0 1.4011 1.4733 -4.8171 C 0 0 0 0 0 0 0.1552 0.7877 -4.8448 O 0 0 0 0 0 0 0.9527 3.1963 2.5247 O 0 0 0 0 0 0 0.2012 4.6365 1.2730 H 0 0 0 0 0 0 -0.6703 3.1243 1.2732 H 0 0 0 0 0 0 1.8359 1.2290 0.9466 H 0 0 0 0 0 0 1.8630 1.2145 -0.7997 H 0 0 0 0 0 0 0.1983 -0.0723 0.0799 H 0 0 0 0 0 0 3.0975 3.4180 0.9463 H 0 0 0 0 0 0 3.1234 3.4014 -0.8000 H 0 0 0 0 0 0 3.4025 5.4871 0.0792 H 0 0 0 0 0 0 -0.6109 3.0880 -1.2603 H 0 0 0 0 0 0 0.2621 4.6027 -1.2605 H 0 0 0 0 0 0 -0.5522 3.0539 -3.6348 H 0 0 0 0 0 0 0.3208 4.5686 -3.6350 H 0 0 0 0 0 0 -0.4865 3.0174 -6.1681 H 0 0 0 0 0 0 0.3850 4.5295 -6.1683 H 0 0 0 0 0 0 0.6886 3.3470 -8.0818 H 0 0 0 0 0 0 3.2005 3.3566 -3.9190 H 0 0 0 0 0 0 3.2608 3.3230 -5.6643 H 0 0 0 0 0 0 3.5240 5.4164 -4.8429 H 0 0 0 0 0 0 1.9992 1.1340 -5.6639 H 0 0 0 0 0 0 1.9400 1.1697 -3.9187 H 0 0 0 0 0 0 0.3198 -0.1431 -4.8421 H 0 0 0 0 0 0 0.4092 3.5096 3.2323 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 M END > ZINC01693058 > 95.513 > 8.44417e-05 > 1 > ZINC01693058-935 $$$$ ZINC01694487 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -2.1800 3.2184 -2.7254 C 0 0 0 0 0 0 -1.0645 3.1889 -1.6754 C 0 0 0 0 0 0 -0.7610 1.8095 -1.2931 N 0 0 2 0 0 0 0.2957 1.5537 0.0315 S 0 0 0 0 0 0 0.5692 0.1120 0.0764 O 0 0 0 0 0 0 1.3850 2.5323 -0.0934 O 0 0 0 0 0 0 -0.7171 1.9934 1.4423 C 0 0 0 0 0 0 -0.2557 2.9483 2.3717 C 0 0 0 0 0 0 -1.0695 3.3010 3.4691 C 0 0 0 0 0 0 -2.3363 2.7010 3.6198 C 0 0 0 0 0 0 -2.7980 1.7461 2.6904 C 0 0 0 0 0 0 -1.9840 1.3936 1.5930 C 0 0 0 0 0 0 -3.3521 3.1489 5.0253 S 0 0 0 0 0 0 -3.6210 4.5914 4.9908 O 0 0 0 0 0 0 -4.4380 2.1685 5.1499 O 0 0 0 0 0 0 -2.3151 2.8746 6.3427 N 0 0 0 0 0 0 -1.8901 2.6864 -3.6321 H 0 0 0 0 0 0 -3.0943 2.7617 -2.3445 H 0 0 0 0 0 0 -2.4177 4.2445 -3.0080 H 0 0 0 0 0 0 -1.3661 3.7538 -0.7921 H 0 0 0 0 0 0 -0.1595 3.6620 -2.0613 H 0 0 0 0 0 0 -0.4210 1.2574 -2.0790 H 0 0 0 0 0 0 0.7159 3.4023 2.2375 H 0 0 0 0 0 0 -0.7372 4.0294 4.1952 H 0 0 0 0 0 0 -3.7707 1.2939 2.8217 H 0 0 0 0 0 0 -2.3171 0.6681 0.8645 H 0 0 0 0 0 0 -2.7048 3.3496 7.1542 H 0 0 0 0 0 0 -2.2595 1.8725 6.5099 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC01694487 > -28.9665 > 9.91703e-05 > 1 > 3_R_4_2_22 > 3_R_4_2_22 > ZINC01694487-936 $$$$ ZINC01694488 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -0.9555 3.1540 -4.1374 C 0 0 0 0 0 0 -1.6694 3.6101 -2.8805 C 0 0 0 0 0 0 -2.8585 4.2321 -2.9202 C 0 0 0 0 0 0 -0.9472 3.3279 -1.5786 C 0 0 0 0 0 0 -0.6584 1.9183 -1.3327 N 0 0 1 0 0 0 0.3181 1.4816 0.0047 S 0 0 0 0 0 0 0.4833 0.0235 -0.0545 O 0 0 0 0 0 0 1.4775 2.3846 0.0178 O 0 0 0 0 0 0 -0.7360 1.8675 1.4014 C 0 0 0 0 0 0 -0.5801 3.0951 2.0779 C 0 0 0 0 0 0 -1.4189 3.3997 3.1706 C 0 0 0 0 0 0 -2.4038 2.4749 3.5730 C 0 0 0 0 0 0 -2.5540 1.2433 2.9026 C 0 0 0 0 0 0 -1.7156 0.9386 1.8092 C 0 0 0 0 0 0 -3.4546 2.8716 4.9679 S 0 0 0 0 0 0 -4.1962 4.1049 4.6794 O 0 0 0 0 0 0 -4.1395 1.6472 5.4005 O 0 0 0 0 0 0 -2.3353 3.2454 6.1898 N 0 0 0 0 0 0 -0.8119 2.0732 -4.1245 H 0 0 0 0 0 0 -1.5177 3.4101 -5.0358 H 0 0 0 0 0 0 0.0260 3.6241 -4.2052 H 0 0 0 0 0 0 -3.3564 4.4284 -3.8588 H 0 0 0 0 0 0 -3.3569 4.5572 -2.0185 H 0 0 0 0 0 0 -1.5221 3.7243 -0.7408 H 0 0 0 0 0 0 -0.0049 3.8791 -1.5906 H 0 0 0 0 0 0 -1.4667 1.3058 -1.4125 H 0 0 0 0 0 0 0.1806 3.7921 1.7556 H 0 0 0 0 0 0 -1.3189 4.3346 3.7040 H 0 0 0 0 0 0 -3.3089 0.5421 3.2295 H 0 0 0 0 0 0 -1.8120 -0.0019 1.2853 H 0 0 0 0 0 0 -1.9380 2.3782 6.5445 H 0 0 0 0 0 0 -2.8300 3.7380 6.9306 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC01694488 > -40.1969 > 0.000100068 > 1 > 5_S_6_4_26 > 5_S_6_4_26 > ZINC01694488-937 $$$$ ZINC01695859 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -3.3686 3.0876 -0.8230 C 0 0 0 0 0 0 -2.1655 3.7120 -0.9336 C 0 0 0 0 0 0 -1.0706 3.3222 -0.0398 C 0 0 0 0 0 0 0.0526 3.8203 0.0095 O 0 0 0 0 0 0 -1.3746 2.2828 0.8385 N 0 0 0 0 0 0 -0.6353 1.9670 1.4465 H 0 0 0 0 0 0 -2.5948 1.6335 0.9399 C 0 0 0 0 0 0 -2.7279 0.7066 1.7281 O 0 0 0 0 0 0 -3.6385 2.0862 0.1132 N 0 0 0 0 0 0 -4.9684 1.3488 0.1718 C 0 0 1 0 0 0 -4.7302 0.3222 -0.1172 H 0 0 0 0 0 0 -5.6542 1.4736 1.5601 C 0 0 1 0 0 0 -4.9981 1.9728 2.2738 H 0 0 0 0 0 0 -6.9042 2.3141 1.2734 C 0 0 1 0 0 0 -7.0480 3.0705 2.0467 H 0 0 0 0 0 0 -6.5781 2.9654 -0.0777 C 0 0 1 0 0 0 -5.9236 3.8191 0.1104 H 0 0 0 0 0 0 -5.8484 1.9379 -0.7355 O 0 0 0 0 0 0 -7.7703 3.4046 -0.9414 C 0 0 0 0 0 0 -7.3220 4.3344 -1.9078 O 0 0 0 0 0 0 -8.0772 1.4900 1.2238 O 0 0 0 0 0 0 -6.1011 0.2395 2.0795 O 0 0 0 0 0 0 -1.9991 4.7367 -1.9377 N 0 3 0 0 0 0 -2.8588 5.6099 -2.0242 O 0 0 0 0 0 0 -1.0319 4.6816 -2.6910 O 0 5 0 0 0 0 -4.1370 3.3911 -1.5205 H 0 0 0 0 0 0 -8.2415 2.5452 -1.4210 H 0 0 0 0 0 0 -8.5262 3.8956 -0.3276 H 0 0 0 0 0 0 -8.0046 4.4728 -2.5481 H 0 0 0 0 0 0 -8.8454 2.0420 1.2640 H 0 0 0 0 0 0 -7.0202 0.2290 1.8100 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01695859 > 10_R_18_9_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > 31.0216 > 5.07407e-05 > 1 > 10_R_18_9_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > 10_R_18_9_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > ZINC01695859-938 $$$$ ZINC01696766 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.4400 7.9534 4.7829 C 0 0 0 0 0 0 0.5015 8.0038 5.7348 N 0 0 0 0 0 0 -0.5447 7.1537 5.6784 C 0 0 0 0 0 0 -0.6197 6.2253 4.6128 C 0 0 0 0 0 0 0.4494 6.2855 3.6797 C 0 0 0 0 0 0 1.5139 7.1378 3.7251 N 0 0 0 0 0 0 0.1775 5.2998 2.7455 N 0 0 0 0 0 0 -1.0229 4.7478 3.1519 C 0 0 0 0 0 0 -1.5240 5.2356 4.2569 N 0 0 0 0 0 0 0.9574 4.9685 1.5558 C 0 0 1 0 0 0 0.7312 6.0869 0.4927 C 0 0 0 0 0 0 -0.6383 6.4072 0.2903 O 0 0 0 0 0 0 2.4619 4.7462 1.8696 C 0 0 0 0 0 0 3.2931 4.5470 0.9797 O 0 0 0 0 0 0 0.4254 3.7492 1.0851 O 0 0 0 0 0 0 0.8601 3.1667 -0.1495 C 0 0 1 0 0 0 1.6132 3.7864 -0.6319 H 0 0 0 0 0 0 1.5068 1.7936 0.1313 C 0 0 0 0 0 0 0.5729 0.8638 0.6512 O 0 0 0 0 0 0 -0.3201 3.1032 -1.1242 C 0 0 0 0 0 0 -1.1365 4.0252 -1.1706 O 0 0 0 0 0 0 -1.4680 7.2283 6.6400 N 0 0 0 0 0 0 2.2451 8.6683 4.8858 H 0 0 0 0 0 0 -1.5235 3.9609 2.6017 H 0 0 0 0 0 0 1.2307 6.9906 0.8457 H 0 0 0 0 0 0 1.2042 5.8364 -0.4553 H 0 0 0 0 0 0 -1.0667 5.6336 -0.0669 H 0 0 0 0 0 0 2.7276 4.7526 2.9268 H 0 0 0 0 0 0 2.3299 1.9041 0.8380 H 0 0 0 0 0 0 1.9377 1.3869 -0.7850 H 0 0 0 0 0 0 1.0329 0.0935 0.9541 H 0 0 0 0 0 0 -0.3740 2.2163 -1.7558 H 0 0 0 0 0 0 -2.2607 6.6057 6.5837 H 0 0 0 0 0 0 -1.3801 7.9207 7.3647 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC01696766 > 10_R_15_7_13_11 > 16_S_15_20_18_17 > 9.36581 > 6.26874e-05 > 1 > 10_R_15_7_13_11 > 16_S_15_20_18_17 > 10_R_15_7_13_11 > 16_S_15_20_18_17 > ZINC01696766-939 $$$$ ZINC01697892 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.4697 2.8263 0.8291 C 0 0 0 0 0 0 -0.5240 1.6846 1.2528 C 0 0 1 0 0 0 0.2220 0.9968 0.0965 C 0 0 2 0 0 0 0.5553 0.0148 0.4381 H 0 0 0 0 0 0 1.4160 1.9154 -0.1345 C 0 0 1 0 0 0 1.1943 2.6607 -0.9002 H 0 0 0 0 0 0 1.5353 2.6570 1.2168 C 0 0 1 0 0 0 1.4915 3.7408 1.0987 H 0 0 0 0 0 0 0.4867 2.2235 2.0380 O 0 0 0 0 0 0 2.8316 2.3943 1.9050 N 0 0 0 0 0 0 3.8836 3.2752 1.9804 C 0 0 0 0 0 0 4.9148 2.5955 2.6865 C 0 0 0 0 0 0 6.1042 3.3342 2.8806 C 0 0 0 0 0 0 6.1799 4.5921 2.4002 N 0 0 0 0 0 0 5.1325 5.1124 1.7506 C 0 0 0 0 0 0 3.9483 4.5478 1.4902 N 0 0 0 0 0 0 7.1657 2.8421 3.5235 N 0 0 0 0 0 0 4.5075 1.3173 3.0398 N 0 0 0 0 0 0 3.3022 1.2680 2.5410 C 0 0 0 0 0 0 2.1993 -0.4108 2.7655 Br 0 0 0 0 0 0 2.5493 1.1522 -0.5185 O 0 0 0 0 0 0 -0.5583 0.8717 -1.0727 O 0 0 0 0 0 0 -1.2602 0.7238 1.9649 O 0 0 0 0 0 0 -2.3012 2.4309 0.2445 H 0 0 0 0 0 0 -1.8725 3.3261 1.7104 H 0 0 0 0 0 0 -0.9447 3.5627 0.2208 H 0 0 0 0 0 0 5.2632 6.1237 1.3898 H 0 0 0 0 0 0 7.1188 1.8971 3.8759 H 0 0 0 0 0 0 7.9914 3.4088 3.6267 H 0 0 0 0 0 0 2.2975 0.6537 -1.2828 H 0 0 0 0 0 0 -1.3274 0.3770 -0.8238 H 0 0 0 0 0 0 -1.4469 1.0826 2.8195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 21 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 M END > ZINC01697892 > 2_S_9_23_3_1 > 3_S_22_2_5_4 > 5_S_21_7_3_6 > 7_R_9_10_5_8 > -6.22099 > 9.73047e-05 > 1 > 2_S_9_23_3_1 > 3_S_22_2_5_4 > 5_S_21_7_3_6 > 7_R_9_10_5_8 > 2_S_9_23_3_1 > 3_S_22_2_5_4 > 5_S_21_7_3_6 > 7_R_9_10_5_8 > ZINC01697892-940 $$$$ ZINC01699577 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.2201 7.8837 -4.5752 C 0 0 0 0 0 0 -0.8110 8.7127 -4.3709 N 0 0 0 0 0 0 -1.4642 8.5871 -3.2143 C 0 0 0 0 0 0 -1.0639 7.6301 -2.2910 C 0 0 0 0 0 0 0.0090 6.8169 -2.5825 C 0 0 0 0 0 0 0.6658 6.9346 -3.7484 N 0 0 0 0 0 0 0.1340 5.9855 -1.4519 N 0 0 0 0 0 0 -0.8146 6.2830 -0.5061 C 0 0 0 0 0 0 -1.0993 5.6657 1.0117 S 0 0 0 0 0 0 -1.5455 7.2891 -1.0344 N 0 0 0 0 0 0 -2.3101 7.7423 -0.5597 H 0 0 0 0 0 0 1.2016 4.9247 -1.3839 C 0 0 1 0 0 0 1.6500 4.9235 -2.3790 H 0 0 0 0 0 0 2.2389 5.1887 -0.2857 C 0 0 1 0 0 0 1.8379 5.8246 0.5029 H 0 0 0 0 0 0 2.5238 3.7757 0.2204 C 0 0 1 0 0 0 2.7744 3.7852 1.2826 H 0 0 0 0 0 0 1.2009 3.0265 -0.0295 C 0 0 1 0 0 0 0.5565 3.1937 0.8335 H 0 0 0 0 0 0 0.6241 3.6705 -1.1648 O 0 0 0 0 0 0 1.3209 1.5141 -0.2939 C 0 0 0 0 0 0 0.0962 0.8640 -0.0137 O 0 0 0 0 0 0 3.6300 3.2153 -0.4993 O 0 0 0 0 0 0 3.4523 5.6915 -0.7927 O 0 0 0 0 0 0 -2.4949 9.4019 -2.9929 N 0 0 0 0 0 0 0.7430 7.9882 -5.5139 H 0 0 0 0 0 0 2.0783 1.0734 0.3547 H 0 0 0 0 0 0 1.6265 1.3294 -1.3248 H 0 0 0 0 0 0 0.0798 0.0301 -0.4582 H 0 0 0 0 0 0 3.8995 2.4184 -0.0660 H 0 0 0 0 0 0 3.9309 4.8886 -1.0008 H 0 0 0 0 0 0 -3.1457 9.2290 -2.2461 H 0 0 0 0 0 0 -2.8076 9.9874 -3.7517 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 24 31 1 0 0 0 25 32 1 0 0 0 25 33 1 0 0 0 M END > ZINC01699577 > 12_R_20_7_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > -72.5236 > 7.4196e-05 > 1 > 12_R_20_7_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 12_R_20_7_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > ZINC01699577-941 $$$$ ZINC01699579 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.8709 -2.3988 5.0581 C 0 0 0 0 0 0 0.7823 -2.0409 3.2869 S 0 0 0 0 0 0 -0.1868 -0.9579 3.0895 O 0 0 0 0 0 0 0.6919 -3.3158 2.5638 O 0 0 0 0 0 0 2.3301 -1.4102 3.0871 O 0 0 0 0 0 0 3.0074 -1.8121 1.9038 C 0 0 2 0 0 0 2.9930 -2.9026 1.8876 H 0 0 0 0 0 0 4.4970 -1.4333 1.9884 C 0 0 1 0 0 0 5.0224 -2.0787 2.6940 H 0 0 0 0 0 0 5.0794 -1.5503 0.5646 C 0 0 2 0 0 0 5.9374 -0.8840 0.4645 H 0 0 0 0 0 0 3.7912 -0.9845 -0.5802 S 0 0 0 0 0 0 2.4129 -1.3372 0.5541 C 0 0 2 0 0 0 1.8381 -2.1610 0.1273 H 0 0 0 0 0 0 1.5393 -0.1744 0.6286 N 0 0 0 0 0 0 1.8216 1.0757 1.1436 C 0 0 0 0 0 0 0.8533 1.9523 1.0747 N 0 0 0 0 0 0 -0.1725 1.2433 0.4652 C 0 0 0 0 0 0 0.2386 -0.0820 0.1630 C 0 0 0 0 0 0 -0.5122 -1.0402 -0.4546 N 0 0 0 0 0 0 -1.7354 -0.5876 -0.7453 C 0 0 0 0 0 0 -2.2535 0.6253 -0.5201 N 0 0 0 0 0 0 -1.4972 1.5633 0.0864 C 0 0 0 0 0 0 -2.0386 2.7659 0.2959 N 0 0 0 0 0 0 5.5733 -2.9643 0.1935 C 0 0 0 0 0 0 4.5029 -3.8700 0.0138 O 0 0 0 0 0 0 4.6368 -0.0878 2.4234 O 0 0 0 0 0 0 1.0663 -1.4671 5.5823 H 0 0 0 0 0 0 -0.0877 -2.8113 5.3618 H 0 0 0 0 0 0 1.6675 -3.1175 5.2267 H 0 0 0 0 0 0 2.7784 1.3275 1.5731 H 0 0 0 0 0 0 -2.3948 -1.2963 -1.2268 H 0 0 0 0 0 0 -1.4796 3.4600 0.7690 H 0 0 0 0 0 0 -2.9929 2.9353 0.0262 H 0 0 0 0 0 0 6.1434 -2.9236 -0.7360 H 0 0 0 0 0 0 6.2503 -3.3488 0.9575 H 0 0 0 0 0 0 3.9888 -3.5764 -0.7287 H 0 0 0 0 0 0 5.5516 0.0955 2.5773 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 27 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 25 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 33 1 0 0 0 24 34 1 0 0 0 25 26 1 0 0 0 25 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 M END > ZINC01699579 > 6_R_5_13_8_7 > 8_S_27_10_6_9 > 10_R_12_8_25_11 > 13_S_12_15_6_14 > -61.2148 > 9.78925e-05 > 1 > 6_R_5_13_8_7 > 8_S_27_10_6_9 > 10_R_12_8_25_11 > 13_S_12_15_6_14 > 6_R_5_13_8_7 > 8_S_27_10_6_9 > 10_R_12_8_25_11 > 13_S_12_15_6_14 > ZINC01699579-942 $$$$ ZINC01700250 3D Structure written by MMmdl. 27 26 0 0 1 0 999 V2000 -7.8966 1.5216 0.0556 C 0 0 0 0 0 0 -6.4658 2.0833 0.0488 C 0 0 0 0 0 0 -5.2363 0.7476 0.0291 S 0 0 0 0 0 0 -3.7125 1.7345 0.0222 C 0 0 0 0 0 0 -2.4671 0.8338 0.0073 C 0 0 0 0 0 0 -1.1532 1.6174 0.0062 C 0 0 0 0 0 0 -1.1466 2.8481 -0.0070 O 0 0 0 0 0 0 -0.0250 0.8957 0.0194 N 0 0 0 0 0 0 1.2153 1.5290 0.0056 N 0 0 0 0 0 0 -8.9735 2.6082 0.0673 C 0 0 0 0 0 0 -8.6729 3.8014 0.0929 O 0 0 0 0 0 0 -10.2460 2.1909 0.0492 N 0 0 0 0 0 0 -11.2891 3.1134 0.0719 N 0 0 0 0 0 0 -8.0458 0.8936 -0.8230 H 0 0 0 0 0 0 -8.0352 0.8866 0.9309 H 0 0 0 0 0 0 -6.2990 2.7057 0.9294 H 0 0 0 0 0 0 -6.3126 2.7192 -0.8246 H 0 0 0 0 0 0 -3.7035 2.3789 0.9027 H 0 0 0 0 0 0 -3.7176 2.3885 -0.8513 H 0 0 0 0 0 0 -2.4899 0.1940 -0.8753 H 0 0 0 0 0 0 -2.4805 0.1787 0.8786 H 0 0 0 0 0 0 -0.0519 -0.1141 0.0176 H 0 0 0 0 0 0 1.0899 2.4373 -0.4438 H 0 0 0 0 0 0 1.5013 1.7163 0.9650 H 0 0 0 0 0 0 -10.4719 1.2063 0.0408 H 0 0 0 0 0 0 -10.9414 3.9570 0.5302 H 0 0 0 0 0 0 -11.5189 3.3760 -0.8849 H 0 0 0 0 0 0 1 2 1 0 0 0 1 10 1 0 0 0 1 14 1 0 0 0 1 15 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 M END > ZINC01700250 > -6.60276 > 0.00011701 > 1 > ZINC01700250-943 $$$$ ZINC01700824 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.3223 2.4931 0.0885 C 0 0 0 0 0 0 4.2786 3.4181 0.2119 N 0 0 0 0 0 0 4.3783 3.5896 1.5902 C 0 0 0 0 0 0 3.4802 2.7832 2.2172 C 0 0 0 0 0 0 2.7751 2.0803 1.2506 N 0 0 0 0 0 0 1.7113 1.0560 1.4753 C 0 0 1 0 0 0 2.2390 0.2070 1.9128 H 0 0 0 0 0 0 0.5896 1.6374 2.3460 C 0 0 1 0 0 0 0.6833 2.7216 2.4360 H 0 0 0 0 0 0 -0.6593 1.2692 1.5564 C 0 0 1 0 0 0 -1.4889 1.9555 1.7355 H 0 0 0 0 0 0 -0.1752 1.2726 0.1030 C 0 0 2 0 0 0 -0.7967 0.6295 -0.5229 H 0 0 0 0 0 0 1.1359 0.7199 0.2456 O 0 0 0 0 0 0 -0.1206 2.6871 -0.5167 C 0 0 0 0 0 0 0.2275 2.5955 -1.8832 O 0 0 0 0 0 0 -1.0549 -0.0512 1.9026 O 0 0 0 0 0 0 0.5071 1.0190 3.6071 O 0 0 0 0 0 0 3.3247 2.7040 3.5570 N 0 0 0 0 0 0 2.6231 2.0919 3.9631 H 0 0 0 0 0 0 4.0989 3.4609 4.3689 C 0 0 0 0 0 0 3.9814 3.4162 5.5847 O 0 0 0 0 0 0 5.0111 4.2801 3.7759 N 0 0 0 0 0 0 5.5747 4.8329 4.3991 H 0 0 0 0 0 0 5.2468 4.4415 2.4399 C 0 0 0 0 0 0 6.3880 5.4927 1.8431 S 0 0 0 0 0 0 3.0027 2.1127 -0.8721 H 0 0 0 0 0 0 -1.1042 3.1543 -0.4510 H 0 0 0 0 0 0 0.5763 3.3433 0.0038 H 0 0 0 0 0 0 0.2302 3.4599 -2.2684 H 0 0 0 0 0 0 -0.4592 -0.6357 1.4479 H 0 0 0 0 0 0 -0.1854 0.3672 3.4957 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 25 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC01700824 > 6_R_14_5_8_7 > 8_R_18_6_10_9 > 10_R_17_8_12_11 > 12_R_14_10_15_13 > 11.9271 > 9.81127e-05 > 1 > 6_R_14_5_8_7 > 8_R_18_6_10_9 > 10_R_17_8_12_11 > 12_R_14_10_15_13 > 6_R_14_5_8_7 > 8_R_18_6_10_9 > 10_R_17_8_12_11 > 12_R_14_10_15_13 > ZINC01700824-944 $$$$ ZINC01701355 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.3966 3.9055 -0.6796 C 0 0 0 0 0 0 3.1838 2.7914 -0.5811 C 0 0 0 0 0 0 2.3967 1.7029 -0.1190 C 0 0 0 0 0 0 2.6241 0.2786 0.1823 C 0 0 0 0 0 0 3.7162 -0.2682 0.0669 O 0 0 0 0 0 0 1.5408 -0.3928 0.5964 N 0 0 0 0 0 0 1.6639 -1.3685 0.8090 H 0 0 0 0 0 0 0.2826 0.2099 0.7353 C 0 0 0 0 0 0 0.0350 1.4661 0.4831 N 0 0 0 0 0 0 1.1321 2.2025 0.0551 C 0 0 0 0 0 0 1.1185 3.5568 -0.2547 N 0 0 0 0 0 0 -0.0743 4.4616 -0.1914 C 0 0 1 0 0 0 -0.8280 3.9621 -0.8016 H 0 0 0 0 0 0 -0.5557 4.7352 1.2520 C 0 0 2 0 0 0 -1.4405 4.1293 1.4538 H 0 0 0 0 0 0 -0.8604 6.2233 1.2044 C 0 0 1 0 0 0 -0.7451 6.7132 2.1724 H 0 0 0 0 0 0 0.1357 6.7598 0.1641 C 0 0 2 0 0 0 -0.2536 7.6553 -0.3227 H 0 0 0 0 0 0 0.2583 5.6916 -0.7722 O 0 0 0 0 0 0 1.5249 7.0682 0.7647 C 0 0 0 0 0 0 2.2731 7.8709 -0.1286 O 0 0 0 0 0 0 -2.1923 6.4342 0.7725 O 0 0 0 0 0 0 0.4057 4.4793 2.2665 O 0 0 0 0 0 0 4.5988 2.7405 -0.9095 C 0 0 0 0 0 0 5.7250 2.7066 -1.1716 N 0 0 0 0 0 0 2.6224 4.9116 -1.0040 H 0 0 0 0 0 0 -0.4902 -0.4789 1.0800 H 0 0 0 0 0 0 1.4166 7.6258 1.6954 H 0 0 0 0 0 0 2.0725 6.1575 1.0076 H 0 0 0 0 0 0 3.1633 7.9304 0.1851 H 0 0 0 0 0 0 -2.2315 7.2688 0.3280 H 0 0 0 0 0 0 -0.0561 4.3566 3.0818 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 26 3 0 0 0 M END > ZINC01701355 > 12_R_20_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 31.7437 > 9.40298e-05 > 1 > 12_R_20_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 12_R_20_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > ZINC01701355-945 $$$$ ZINC01701355 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.2779 4.0321 -0.9814 C 0 0 0 0 0 0 3.1290 2.9636 -0.8766 C 0 0 0 0 0 0 2.4859 1.9126 -0.1684 C 0 0 0 0 0 0 2.8315 0.5189 0.2587 C 0 0 0 0 0 0 3.9265 0.0491 -0.0422 O 0 0 0 0 0 0 1.8762 -0.2006 0.9976 N 0 0 0 0 0 0 -0.3624 2.1668 1.3256 H 0 0 0 0 0 0 0.7396 0.3651 1.2863 C 0 0 0 0 0 0 0.3841 1.6421 0.8802 N 0 0 0 0 0 0 1.2616 2.4179 0.1490 C 0 0 0 0 0 0 1.0812 3.7044 -0.3460 N 0 0 0 0 0 0 -0.1726 4.5476 -0.3899 C 0 0 1 0 0 0 -0.7622 4.0703 -1.1740 H 0 0 0 0 0 0 -0.9611 4.7163 0.9399 C 0 0 2 0 0 0 -1.9834 4.3633 0.7905 H 0 0 0 0 0 0 -0.9260 6.2289 1.1698 C 0 0 1 0 0 0 -0.8264 6.5043 2.2210 H 0 0 0 0 0 0 0.2512 6.7278 0.3255 C 0 0 2 0 0 0 0.0930 7.7567 -0.0029 H 0 0 0 0 0 0 0.1912 5.8375 -0.7877 O 0 0 0 0 0 0 1.6052 6.6436 1.0662 C 0 0 0 0 0 0 2.6118 7.2636 0.2899 O 0 0 0 0 0 0 -2.1144 6.8158 0.6830 O 0 0 0 0 0 0 -0.4300 4.0571 2.0738 O 0 0 0 0 0 0 4.4744 2.9217 -1.4243 C 0 0 0 0 0 0 5.5449 2.8930 -1.8606 N 0 0 0 0 0 0 2.4056 4.9888 -1.4705 H 0 0 0 0 0 0 -0.0130 -0.1452 1.8899 H 0 0 0 0 0 0 1.5382 7.1835 2.0115 H 0 0 0 0 0 0 1.8866 5.6211 1.3158 H 0 0 0 0 0 0 3.4434 7.1780 0.7330 H 0 0 0 0 0 0 -2.0302 6.8903 -0.2589 H 0 0 0 0 0 0 -0.9208 4.3420 2.8342 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 10 2 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 26 3 0 0 0 M END > ZINC01701355 > 12_R_20_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 36.5779 > 8.00255e-05 > 1 > 12_R_20_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 12_R_20_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > ZINC01701355-946 $$$$ ZINC01701355 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.7916 3.6489 0.0099 C 0 0 0 0 0 0 3.4478 2.4477 0.0783 C 0 0 0 0 0 0 2.4548 1.4131 0.0428 C 0 0 0 0 0 0 2.4041 0.0036 0.0710 C 0 0 0 0 0 0 3.5306 -0.7607 0.1572 O 0 0 0 0 0 0 1.2116 -0.6092 0.0051 N 0 0 0 0 0 0 4.3301 -0.2599 0.2152 H 0 0 0 0 0 0 0.1017 0.1177 -0.0836 C 0 0 0 0 0 0 -0.0185 1.4416 -0.1263 N 0 0 0 0 0 0 1.1932 2.0541 -0.0464 C 0 0 0 0 0 0 1.4220 3.4160 -0.0571 N 0 0 0 0 0 0 0.3402 4.4411 -0.0929 C 0 0 1 0 0 0 -0.3634 4.0897 -0.8513 H 0 0 0 0 0 0 -0.3136 4.6418 1.2900 C 0 0 2 0 0 0 -1.3540 4.3199 1.2098 H 0 0 0 0 0 0 -0.1897 6.1476 1.5071 C 0 0 1 0 0 0 0.6593 6.3755 2.1549 H 0 0 0 0 0 0 0.0864 6.6908 0.0970 C 0 0 2 0 0 0 -0.8461 6.7648 -0.4674 H 0 0 0 0 0 0 0.8999 5.6646 -0.4537 O 0 0 0 0 0 0 0.8662 8.0167 0.0758 C 0 0 0 0 0 0 0.7282 8.6379 -1.1868 O 0 0 0 0 0 0 -1.3924 6.6352 2.0730 O 0 0 0 0 0 0 0.3188 3.9618 2.3612 O 0 0 0 0 0 0 4.8299 2.1561 0.1706 C 0 0 0 0 0 0 5.9393 1.8477 0.2465 N 0 0 0 0 0 0 3.1803 4.6574 0.0159 H 0 0 0 0 0 0 -0.8217 -0.4404 -0.1355 H 0 0 0 0 0 0 0.4703 8.6999 0.8278 H 0 0 0 0 0 0 1.9190 7.8520 0.3098 H 0 0 0 0 0 0 1.3356 9.3601 -1.2480 H 0 0 0 0 0 0 -1.3630 7.5798 2.1006 H 0 0 0 0 0 0 -0.2014 4.1280 3.1345 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 2 0 0 0 8 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 26 3 0 0 0 M END > ZINC01701355 > 12_R_20_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > -46.2966 > 0.000117828 > 1 > 12_R_20_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 12_R_20_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > ZINC01701355-947 $$$$ ZINC01701372 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.3218 1.3925 -0.5975 C 0 0 0 0 0 0 -1.2318 1.6930 0.5851 C 0 0 0 0 0 0 -2.1914 0.9625 0.8143 O 0 0 0 0 0 0 -0.9322 2.7872 1.3023 N 0 0 0 0 0 0 -1.6153 3.2650 2.4533 C 0 0 0 0 0 0 -2.0328 2.3802 3.4767 C 0 0 0 0 0 0 -2.6831 2.8702 4.6345 C 0 0 0 0 0 0 -2.9386 4.2509 4.7569 C 0 0 0 0 0 0 -2.4840 5.1419 3.7635 C 0 0 0 0 0 0 -1.8293 4.6558 2.6105 C 0 0 0 0 0 0 -1.4246 5.6642 1.6178 C 0 0 0 0 0 0 -1.6467 6.9802 1.8148 C 0 0 0 0 0 0 -2.2863 7.4806 3.0298 C 0 0 0 0 0 0 -2.4775 8.6670 3.2682 O 0 0 0 0 0 0 -2.6630 6.5431 3.9174 N 0 0 0 0 0 0 -3.0355 6.8887 4.7847 H 0 0 0 0 0 0 -3.6390 4.7106 5.8405 O 0 0 0 0 0 0 -3.1465 2.0522 5.6975 N 0 0 0 0 0 0 -2.7622 0.8165 6.0507 C 0 0 0 0 0 0 -1.8940 0.1638 5.4785 O 0 0 0 0 0 0 -3.4575 0.2267 7.2698 C 0 0 0 0 0 0 -0.6231 0.4611 -1.0782 H 0 0 0 0 0 0 0.7118 1.2842 -0.2689 H 0 0 0 0 0 0 -0.3780 2.1902 -1.3378 H 0 0 0 0 0 0 -0.1883 3.3668 0.9497 H 0 0 0 0 0 0 -1.8566 1.3209 3.3590 H 0 0 0 0 0 0 -0.9571 5.3359 0.7029 H 0 0 0 0 0 0 -1.3465 7.6940 1.0620 H 0 0 0 0 0 0 -4.1377 5.4902 5.6536 H 0 0 0 0 0 0 -3.7796 2.5303 6.3217 H 0 0 0 0 0 0 -4.5343 0.1766 7.1094 H 0 0 0 0 0 0 -3.0953 -0.7840 7.4604 H 0 0 0 0 0 0 -3.2584 0.8318 8.1540 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC01701372 > -30.4811 > 8.6438e-05 > 1 > ZINC01701372-948 $$$$ ZINC01703682 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -3.7399 8.6584 0.2706 C 0 0 0 0 0 0 -3.3455 8.5738 -1.4996 S 0 0 0 0 0 0 -1.9127 7.5369 -1.6345 C 0 0 0 0 0 0 -1.3744 7.1919 -2.8205 C 0 0 0 0 0 0 -0.1963 6.3347 -2.8536 C 0 0 0 0 0 0 0.2988 5.9934 -3.9287 O 0 0 0 0 0 0 0.3727 5.9084 -1.6220 N 0 0 0 0 0 0 -0.2605 6.2773 -0.4046 C 0 0 0 0 0 0 0.1242 5.9201 0.7067 O 0 0 0 0 0 0 -1.3817 7.0999 -0.4466 N 0 0 0 0 0 0 -1.7903 7.3307 0.4442 H 0 0 0 0 0 0 1.5391 4.9119 -1.6749 C 0 0 1 0 0 0 2.0085 5.0447 -2.6499 H 0 0 0 0 0 0 2.5885 5.0728 -0.5574 C 0 0 1 0 0 0 2.4446 6.0041 -0.0107 H 0 0 0 0 0 0 2.4077 3.8079 0.2896 C 0 0 2 0 0 0 3.2592 3.1347 0.1751 H 0 0 0 0 0 0 1.1293 3.1342 -0.2477 C 0 0 1 0 0 0 0.2537 3.4525 0.3178 H 0 0 0 0 0 0 1.0335 3.6142 -1.5820 O 0 0 0 0 0 0 1.2091 1.5991 -0.2704 C 0 0 0 0 0 0 -0.0858 1.0391 -0.3951 O 0 0 0 0 0 0 2.2665 4.1801 1.6455 O 0 0 0 0 0 0 3.9067 5.1115 -1.0608 O 0 0 0 0 0 0 -3.9434 7.6640 0.6687 H 0 0 0 0 0 0 -2.9199 9.1101 0.8292 H 0 0 0 0 0 0 -4.6289 9.2713 0.4202 H 0 0 0 0 0 0 -1.8070 7.5417 -3.7463 H 0 0 0 0 0 0 1.6404 1.2369 0.6640 H 0 0 0 0 0 0 1.8551 1.2578 -1.0804 H 0 0 0 0 0 0 -0.0026 0.1137 -0.5671 H 0 0 0 0 0 0 1.4971 4.7390 1.6981 H 0 0 0 0 0 0 4.4912 5.1338 -0.3168 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 M END > ZINC01703682 > 12_R_20_7_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 7.53758 > 0.000115474 > 1 > 12_R_20_7_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_R_20_7_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC01703682-949 $$$$ ZINC01705659 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.3250 -3.9330 0.2925 C 0 0 0 0 0 0 1.0674 -2.5393 0.2716 O 0 0 0 0 0 0 2.0921 -1.6813 0.1421 C 0 0 0 0 0 0 3.2619 -2.0483 0.0398 O 0 0 0 0 0 0 1.6653 -0.2921 0.1381 C 0 0 0 0 0 0 0.3562 0.1212 0.2202 C 0 0 0 0 0 0 0.2835 1.5120 0.2161 N 0 0 0 0 0 0 1.5629 2.0115 0.0587 C 0 0 0 0 0 0 2.4505 0.9072 0.0320 C 0 0 0 0 0 0 3.8120 1.2498 -0.0937 C 0 0 0 0 0 0 4.1684 2.5369 -0.1849 N 0 0 0 0 0 0 3.2239 3.4751 -0.1548 C 0 0 0 0 0 0 1.9090 3.3198 -0.0334 N 0 0 0 0 0 0 4.8025 0.3597 -0.1293 N 0 0 0 0 0 0 -0.9618 2.3489 0.2803 C 0 0 2 0 0 0 -0.9660 2.8911 -0.6673 H 0 0 0 0 0 0 -0.9527 3.2575 1.5291 C 0 0 2 0 0 0 0.0124 3.2132 2.0360 H 0 0 0 0 0 0 -2.0823 2.6899 2.3989 C 0 0 2 0 0 0 -1.7762 2.6279 3.4446 H 0 0 0 0 0 0 -2.3117 1.2899 1.8067 C 0 0 2 0 0 0 -1.5595 0.6159 2.2213 H 0 0 0 0 0 0 -2.0587 1.4912 0.4219 O 0 0 0 0 0 0 -3.7098 0.6845 1.9914 C 0 0 0 0 0 0 -3.6734 -0.6599 1.5622 O 0 0 0 0 0 0 -3.2486 3.5186 2.3176 O 0 0 0 0 0 0 -1.2885 4.5928 1.2334 O 0 0 0 0 0 0 1.8017 -4.2539 -0.6347 H 0 0 0 0 0 0 1.9763 -4.1952 1.1274 H 0 0 0 0 0 0 0.3904 -4.4825 0.4035 H 0 0 0 0 0 0 -0.5406 -0.4798 0.2902 H 0 0 0 0 0 0 3.5717 4.4947 -0.2335 H 0 0 0 0 0 0 4.5968 -0.6349 -0.1154 H 0 0 0 0 0 0 5.7541 0.6509 -0.2831 H 0 0 0 0 0 0 -3.9997 0.7050 3.0424 H 0 0 0 0 0 0 -4.4614 1.2395 1.4278 H 0 0 0 0 0 0 -3.4658 -0.6536 0.6376 H 0 0 0 0 0 0 -3.8742 3.2369 2.9695 H 0 0 0 0 0 0 -2.2244 4.6138 1.4377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 27 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 27 39 1 0 0 0 M END > ZINC01705659 > 15_S_23_7_17_16 > 17_S_27_15_19_18 > 19_S_26_17_21_20 > 21_R_23_19_24_22 > -76.3872 > 7.28889e-05 > 1 > 15_S_23_7_17_16 > 17_S_27_15_19_18 > 19_S_26_17_21_20 > 21_R_23_19_24_22 > 15_S_23_7_17_16 > 17_S_27_15_19_18 > 19_S_26_17_21_20 > 21_R_23_19_24_22 > ZINC01705659-950 $$$$ ZINC01705663 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.3940 -1.2461 1.8202 C 0 0 0 0 0 0 2.2957 -2.4343 2.5007 C 0 0 0 0 0 0 1.8007 -3.4021 1.5833 C 0 0 0 0 0 0 1.5016 -4.8459 1.6493 C 0 0 0 0 0 0 1.6838 -5.5333 2.6486 O 0 0 0 0 0 0 1.0294 -5.3782 0.5142 N 0 0 0 0 0 0 0.8151 -6.3608 0.5293 H 0 0 0 0 0 0 0.8631 -4.6340 -0.6612 C 0 0 0 0 0 0 1.1350 -3.3629 -0.7709 N 0 0 0 0 0 0 1.6060 -2.7627 0.3876 C 0 0 0 0 0 0 1.9373 -1.4242 0.5197 N 0 0 0 0 0 0 1.8605 -0.3714 -0.5479 C 0 0 1 0 0 0 2.4942 -0.7530 -1.3498 H 0 0 0 0 0 0 0.3970 -0.1436 -0.9480 C 0 0 1 0 0 0 -0.2182 -1.0276 -0.7773 H 0 0 0 0 0 0 -0.0198 1.0156 -0.0608 C 0 0 1 0 0 0 -0.3741 0.6295 0.8971 H 0 0 0 0 0 0 1.2894 1.7971 0.1285 C 0 0 2 0 0 0 1.4042 2.5116 -0.6890 H 0 0 0 0 0 0 2.3281 0.8262 0.0093 O 0 0 0 0 0 0 1.3897 2.4988 1.4956 C 0 0 0 0 0 0 2.3731 3.5142 1.4595 O 0 0 0 0 0 0 -1.0360 1.7745 -0.7166 O 0 0 0 0 0 0 0.2512 0.2528 -2.2961 O 0 0 0 0 0 0 2.6445 -2.5485 3.9253 C 0 0 0 0 0 0 1.9403 -3.1328 4.7363 O 0 0 0 0 0 0 3.7842 -1.9849 4.2983 N 0 0 0 0 0 0 2.7337 -0.2775 2.1544 H 0 0 0 0 0 0 0.4801 -5.2229 -1.4960 H 0 0 0 0 0 0 0.4387 2.9719 1.7425 H 0 0 0 0 0 0 1.6058 1.7834 2.2893 H 0 0 0 0 0 0 2.5000 3.8590 2.3305 H 0 0 0 0 0 0 -1.2050 2.5588 -0.2145 H 0 0 0 0 0 0 -0.4068 0.9429 -2.2380 H 0 0 0 0 0 0 4.3748 -1.5585 3.6051 H 0 0 0 0 0 0 4.0594 -2.0799 5.2614 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 35 1 0 0 0 27 36 1 0 0 0 M END > ZINC01705663 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > -15.5071 > 0.000159483 > 1 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > ZINC01705663-951 $$$$ ZINC01705663 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.6193 -1.1820 1.8660 C 0 0 0 0 0 0 2.4249 -2.3424 2.5825 C 0 0 0 0 0 0 1.6331 -3.2177 1.7788 C 0 0 0 0 0 0 1.0775 -4.6019 1.9218 C 0 0 0 0 0 0 1.3150 -5.2508 2.9377 O 0 0 0 0 0 0 0.3027 -5.1148 0.8657 N 0 0 0 0 0 0 0.4185 -2.5674 -1.2090 H 0 0 0 0 0 0 0.1106 -4.3887 -0.1980 C 0 0 0 0 0 0 0.6267 -3.1144 -0.3755 N 0 0 0 0 0 0 1.3897 -2.5401 0.6265 C 0 0 0 0 0 0 1.9547 -1.2836 0.6522 N 0 0 0 0 0 0 1.8972 -0.2691 -0.4390 C 0 0 1 0 0 0 2.5271 -0.6766 -1.2312 H 0 0 0 0 0 0 0.4318 -0.0301 -0.8387 C 0 0 1 0 0 0 -0.2488 -0.4394 -0.0892 H 0 0 0 0 0 0 0.3433 1.4877 -0.8587 C 0 0 1 0 0 0 -0.6601 1.8445 -0.6193 H 0 0 0 0 0 0 1.3753 1.9154 0.1952 C 0 0 2 0 0 0 1.7575 2.9156 -0.0144 H 0 0 0 0 0 0 2.4055 0.9415 0.0428 O 0 0 0 0 0 0 0.8237 1.8670 1.6381 C 0 0 0 0 0 0 1.7281 2.5046 2.5176 O 0 0 0 0 0 0 0.6959 1.9655 -2.1570 O 0 0 0 0 0 0 0.1334 -0.5063 -2.1321 O 0 0 0 0 0 0 2.9576 -2.5090 3.9448 C 0 0 0 0 0 0 2.3248 -3.0486 4.8410 O 0 0 0 0 0 0 4.1864 -2.0626 4.1603 N 0 0 0 0 0 0 3.1490 -0.2739 2.1199 H 0 0 0 0 0 0 -0.4882 -4.7541 -1.0342 H 0 0 0 0 0 0 -0.1244 2.4035 1.6945 H 0 0 0 0 0 0 0.6299 0.8470 1.9707 H 0 0 0 0 0 0 1.4234 2.3987 3.4074 H 0 0 0 0 0 0 0.9410 2.8782 -2.0855 H 0 0 0 0 0 0 0.3232 0.2596 -2.6782 H 0 0 0 0 0 0 4.7134 -1.6663 3.4014 H 0 0 0 0 0 0 4.5774 -2.1953 5.0781 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 10 2 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 35 1 0 0 0 27 36 1 0 0 0 M END > ZINC01705663 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > -15.2057 > 8.91863e-05 > 1 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > ZINC01705663-952 $$$$ ZINC01705663 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.3462 -1.3758 2.0152 C 0 0 0 0 0 0 2.3391 -2.6187 2.5949 C 0 0 0 0 0 0 1.8347 -3.5458 1.6250 C 0 0 0 0 0 0 1.5466 -4.9247 1.5384 C 0 0 0 0 0 0 1.7112 -5.7615 2.5988 O 0 0 0 0 0 0 1.0936 -5.4263 0.3784 N 0 0 0 0 0 0 1.8871 -5.2623 3.3958 H 0 0 0 0 0 0 0.9204 -4.6187 -0.6629 C 0 0 0 0 0 0 1.1304 -3.3078 -0.7330 N 0 0 0 0 0 0 1.5891 -2.8079 0.4404 C 0 0 0 0 0 0 1.8804 -1.4794 0.7069 N 0 0 0 0 0 0 1.7581 -0.3606 -0.2786 C 0 0 1 0 0 0 2.4014 -0.6543 -1.1109 H 0 0 0 0 0 0 0.2896 -0.1397 -0.6817 C 0 0 1 0 0 0 -0.3654 -0.9414 -0.3370 H 0 0 0 0 0 0 -0.0505 1.1987 -0.0342 C 0 0 1 0 0 0 -0.4508 1.0259 0.9666 H 0 0 0 0 0 0 1.3186 1.8868 0.0584 C 0 0 2 0 0 0 1.5912 2.3057 -0.9128 H 0 0 0 0 0 0 2.1907 0.8063 0.3629 O 0 0 0 0 0 0 1.4107 2.9408 1.1758 C 0 0 0 0 0 0 2.5476 3.7594 0.9852 O 0 0 0 0 0 0 -0.9913 1.9110 -0.8392 O 0 0 0 0 0 0 0.1376 0.0280 -2.0733 O 0 0 0 0 0 0 2.7238 -3.0180 3.9604 C 0 0 0 0 0 0 2.2456 -3.9920 4.5262 O 0 0 0 0 0 0 3.6904 -2.2966 4.5015 N 0 0 0 0 0 0 2.6447 -0.4199 2.4217 H 0 0 0 0 0 0 0.5546 -5.0864 -1.5653 H 0 0 0 0 0 0 0.5310 3.5849 1.1551 H 0 0 0 0 0 0 1.4419 2.4665 2.1575 H 0 0 0 0 0 0 2.6226 4.3680 1.7048 H 0 0 0 0 0 0 -1.1156 2.7776 -0.4803 H 0 0 0 0 0 0 -0.4790 0.7564 -2.1303 H 0 0 0 0 0 0 4.1317 -1.5597 3.9789 H 0 0 0 0 0 0 4.0153 -2.5595 5.4186 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 2 0 0 0 8 29 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 35 1 0 0 0 27 36 1 0 0 0 M END > ZINC01705663 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > -101.89 > 8.5651e-05 > 1 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > ZINC01705663-953 $$$$ ZINC01708089 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -2.7862 4.7085 0.7696 C 0 0 0 0 0 0 -3.3233 4.8724 1.9841 N 0 0 0 0 0 0 -3.0460 3.9796 2.9563 C 0 0 0 0 0 0 -2.1916 2.8898 2.6670 C 0 0 0 0 0 0 -1.6980 2.8455 1.3364 C 0 0 0 0 0 0 -1.9686 3.7411 0.3428 N 0 0 0 0 0 0 -0.8953 1.7199 1.2799 N 0 0 0 0 0 0 -0.9650 1.1719 2.5476 C 0 0 0 0 0 0 -1.7067 1.8209 3.4070 N 0 0 0 0 0 0 -0.1450 1.2547 0.1149 C 0 0 1 0 0 0 -0.8191 1.3551 -0.7385 H 0 0 0 0 0 0 1.0954 2.1272 -0.1393 C 0 0 0 0 0 0 1.7801 1.6536 -1.4361 C 0 0 2 0 0 0 1.1217 1.7704 -2.3011 H 0 0 0 0 0 0 2.1461 0.3153 -1.2963 O 0 0 0 0 0 0 1.0506 -0.5761 -1.1080 C 0 0 0 0 0 0 0.3189 -0.2128 0.1965 C 0 0 2 0 0 0 1.0166 -0.3387 1.0261 H 0 0 0 0 0 0 -0.7782 -1.0806 0.4005 O 0 0 0 0 0 0 2.9174 2.4406 -1.6720 O 0 0 0 0 0 0 -3.5956 4.1698 4.1582 N 0 0 0 0 0 0 -3.0487 5.4595 0.0369 H 0 0 0 0 0 0 -0.4526 0.2628 2.8269 H 0 0 0 0 0 0 0.8174 3.1761 -0.2539 H 0 0 0 0 0 0 1.8040 2.0615 0.6875 H 0 0 0 0 0 0 1.4369 -1.5944 -1.0579 H 0 0 0 0 0 0 0.3780 -0.5308 -1.9665 H 0 0 0 0 0 0 -0.4734 -1.9748 0.3551 H 0 0 0 0 0 0 3.3526 2.0946 -2.4364 H 0 0 0 0 0 0 -4.1980 4.9617 4.3103 H 0 0 0 0 0 0 -3.3932 3.5012 4.8867 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC01708089 > 10_S_7_17_12_11 > 13_S_15_20_12_14 > 17_R_19_16_10_18 > -12.5421 > 7.82229e-05 > 1 > 10_S_7_17_12_11 > 13_S_15_20_12_14 > 17_R_19_16_10_18 > 10_S_7_17_12_11 > 13_S_15_20_12_14 > 17_R_19_16_10_18 > ZINC01708089-954 $$$$ ZINC01708945 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -0.5681 -3.2388 3.0449 C 0 0 0 0 0 0 0.3808 -2.4584 2.3403 O 0 0 0 0 0 0 0.0042 -1.8580 1.2034 C 0 0 0 0 0 0 -1.1124 -1.9380 0.6866 O 0 0 0 0 0 0 1.1218 -1.0324 0.5591 C 0 0 1 0 0 0 1.5683 -0.4356 1.3555 H 0 0 0 0 0 0 2.2281 -1.9239 -0.0339 C 0 0 0 0 0 0 1.7461 -2.6069 -1.1866 O 0 0 0 0 0 0 2.8200 -3.4198 -1.6910 N 0 0 0 0 0 0 0.6063 -0.1296 -0.4713 N 0 0 2 0 0 0 0.1237 1.4324 0.0178 S 0 0 0 0 0 0 -0.5848 2.0338 -1.1189 O 0 0 0 0 0 0 -0.5135 1.3072 1.3366 O 0 0 0 0 0 0 1.6924 2.2721 0.2234 C 0 0 0 0 0 0 1.9652 2.9730 1.4138 C 0 0 0 0 0 0 3.2146 3.6032 1.5804 C 0 0 0 0 0 0 4.1843 3.5258 0.5592 C 0 0 0 0 0 0 3.9082 2.8174 -0.6285 C 0 0 0 0 0 0 2.6593 2.1870 -0.7964 C 0 0 0 0 0 0 5.3707 4.1227 0.7193 N 0 0 0 0 0 0 -1.4241 -2.6321 3.3438 H 0 0 0 0 0 0 -0.9262 -4.0649 2.4290 H 0 0 0 0 0 0 -0.1145 -3.6551 3.9442 H 0 0 0 0 0 0 3.0861 -1.3034 -0.2996 H 0 0 0 0 0 0 2.5756 -2.6396 0.7148 H 0 0 0 0 0 0 2.4145 -4.3393 -1.8127 H 0 0 0 0 0 0 2.9890 -3.0737 -2.6271 H 0 0 0 0 0 0 -0.1857 -0.5942 -0.9178 H 0 0 0 0 0 0 1.2161 3.0224 2.1905 H 0 0 0 0 0 0 3.4179 4.1400 2.4957 H 0 0 0 0 0 0 4.6451 2.7489 -1.4155 H 0 0 0 0 0 0 2.4321 1.6377 -1.6984 H 0 0 0 0 0 0 6.0199 4.2010 -0.0506 H 0 0 0 0 0 0 5.5357 4.7484 1.4950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 10 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC01708945 > 5_R_10_3_7_6 > -29.1529 > 0.000218314 > 1 > 5_R_10_3_7_6 > 10_R_11_5_28 > 5_R_10_3_7_6 > 10_R_11_5_28 > ZINC01708945-955 $$$$ ZINC01709090 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -6.0999 1.3677 -0.9498 C 0 0 0 0 0 0 -6.6564 0.0940 -1.6719 C 0 0 2 0 0 0 -5.4252 -0.7738 -2.1011 C 0 0 0 0 0 0 -4.3207 -0.1236 -1.3272 C 0 0 0 0 0 0 -4.6694 0.9832 -0.7324 C 0 0 0 0 0 0 -3.5312 1.7160 -0.0926 C 0 0 0 0 0 0 -2.3704 0.6751 -0.2409 C 0 0 1 0 0 0 -2.8567 -0.4257 -1.2432 C 0 0 0 0 0 0 -1.0414 1.3173 -0.6566 C 0 0 0 0 0 0 -0.9457 1.9136 -1.7281 O 0 0 0 0 0 0 -0.0110 1.1961 0.1905 N 0 0 0 0 0 0 1.2303 1.7423 -0.1278 N 0 0 0 0 0 0 -7.5882 0.4297 -2.8427 C 0 0 0 0 0 0 -7.1760 1.0834 -3.7996 O 0 0 0 0 0 0 -8.8490 -0.0164 -2.7694 N 0 0 0 0 0 0 -9.7551 0.2626 -3.7900 N 0 0 0 0 0 0 -6.6042 1.5629 -0.0035 H 0 0 0 0 0 0 -6.1491 2.2645 -1.5703 H 0 0 0 0 0 0 -7.2144 -0.4799 -0.9307 H 0 0 0 0 0 0 -5.2116 -0.7102 -3.1697 H 0 0 0 0 0 0 -5.5376 -1.8216 -1.8232 H 0 0 0 0 0 0 -3.7492 1.9506 0.9492 H 0 0 0 0 0 0 -3.3418 2.6447 -0.6342 H 0 0 0 0 0 0 -2.2410 0.1941 0.7297 H 0 0 0 0 0 0 -2.4047 -0.3306 -2.2323 H 0 0 0 0 0 0 -2.6830 -1.4346 -0.8693 H 0 0 0 0 0 0 -0.1093 0.6919 1.0595 H 0 0 0 0 0 0 1.3040 1.7582 -1.1461 H 0 0 0 0 0 0 1.2503 2.7136 0.1777 H 0 0 0 0 0 0 -9.1688 -0.5413 -1.9686 H 0 0 0 0 0 0 -9.4655 1.1410 -4.2228 H 0 0 0 0 0 0 -9.6716 -0.4540 -4.5089 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 M END > ZINC01709090 > 34.1137 > 3.10105e-05 > 1 > 2_ANS_1_3_13_19 > 7_ANR_6_8_9_24 > 2_ANS_1_3_13_19 > 7_ANR_6_8_9_24 > ZINC01709090-956 $$$$ ZINC01711069 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.0224 0.0113 -4.0723 C 0 0 0 0 0 0 -0.8711 0.9734 -4.4804 N 0 0 0 0 0 0 -1.2292 1.6006 -3.3630 C 0 0 0 0 0 0 -2.0897 2.6944 -3.0622 C 0 0 0 0 0 0 -2.2987 3.1454 -1.8064 N 0 0 0 0 0 0 -1.6403 2.5080 -0.8107 C 0 0 0 0 0 0 -0.7409 1.4288 -1.0024 N 0 0 0 0 0 0 -0.5604 0.9789 -2.2784 C 0 0 0 0 0 0 0.1925 -0.0136 -2.7437 N 0 0 0 0 0 0 -0.0226 0.7087 0.1051 C 0 0 1 0 0 0 -0.2113 -0.3540 -0.0660 H 0 0 0 0 0 0 1.4612 1.0907 0.1266 C 0 0 0 0 0 0 1.4690 2.2514 1.0968 C 0 0 1 0 0 0 1.1290 3.1590 0.5951 H 0 0 0 0 0 0 0.4316 1.7827 2.1237 C 0 0 2 0 0 0 0.8813 1.0374 2.7829 H 0 0 0 0 0 0 -0.5626 1.1435 1.3181 O 0 0 0 0 0 0 -0.1921 2.9294 2.9369 C 0 0 0 0 0 0 -0.9078 2.4238 4.0496 O 0 0 0 0 0 0 2.7581 2.4433 1.6490 O 0 0 0 0 0 0 -2.7476 3.3330 -4.0393 N 0 0 0 0 0 0 0.4505 -0.6843 -4.7564 H 0 0 0 0 0 0 -1.8265 2.8553 0.1953 H 0 0 0 0 0 0 2.0205 0.2438 0.5280 H 0 0 0 0 0 0 1.8493 1.3294 -0.8636 H 0 0 0 0 0 0 0.6004 3.5771 3.3146 H 0 0 0 0 0 0 -0.8414 3.5439 2.3135 H 0 0 0 0 0 0 -1.2769 3.1466 4.5328 H 0 0 0 0 0 0 3.3627 2.6444 0.9506 H 0 0 0 0 0 0 -3.4457 4.0271 -3.8234 H 0 0 0 0 0 0 -2.7058 2.9787 -4.9846 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC01711069 > 10_R_17_7_12_11 > 13_S_20_15_12_14 > 15_R_17_13_18_16 > 42.7082 > 5.33068e-05 > 1 > 10_R_17_7_12_11 > 13_S_20_15_12_14 > 15_R_17_13_18_16 > 10_R_17_7_12_11 > 13_S_20_15_12_14 > 15_R_17_13_18_16 > ZINC01711069-957 $$$$ ZINC01711734 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.4351 1.2661 3.7614 C 0 0 0 0 0 0 -1.2692 0.3390 2.7437 N 0 0 0 0 0 0 -0.4405 -0.2537 2.6302 H 0 0 0 0 0 0 -2.2620 0.2277 1.7669 C 0 0 0 0 0 0 -3.4204 1.0453 1.7974 C 0 0 0 0 0 0 -3.5047 2.0246 2.9391 C 0 0 0 0 0 0 -4.7816 3.0789 3.1247 S 0 0 0 0 0 0 -2.4693 2.0526 3.8609 N 0 0 0 0 0 0 -4.2281 0.7860 0.7723 N 0 0 0 0 0 0 -3.5942 -0.2088 0.1090 N 0 0 0 0 0 0 -3.9719 -0.6270 -0.7346 H 0 0 0 0 0 0 -2.3811 -0.5676 0.6614 C 0 0 0 0 0 0 -1.5354 -1.6533 0.0472 C 0 0 2 0 0 0 -1.8709 -2.6267 0.4062 H 0 0 0 0 0 0 -0.0085 -1.5197 0.1385 C 0 0 1 0 0 0 0.4227 -2.4529 -0.2313 H 0 0 0 0 0 0 0.2803 -0.4115 -0.8488 C 0 0 2 0 0 0 0.0894 0.5646 -0.3970 H 0 0 0 0 0 0 -0.7413 -0.7049 -1.9666 C 0 0 1 0 0 0 -0.2650 -1.2754 -2.7661 H 0 0 0 0 0 0 -1.7373 -1.5435 -1.3613 O 0 0 0 0 0 0 -1.4024 0.5677 -2.5319 C 0 0 0 0 0 0 -2.0849 0.2582 -3.7297 O 0 0 0 0 0 0 1.6364 -0.5241 -1.2438 O 0 0 0 0 0 0 0.5807 -1.2374 1.3962 O 0 0 0 0 0 0 -0.6217 1.2952 4.4890 H 0 0 0 0 0 0 -2.0822 1.0243 -1.8122 H 0 0 0 0 0 0 -0.6406 1.3126 -2.7654 H 0 0 0 0 0 0 -2.5726 1.0172 -4.0163 H 0 0 0 0 0 0 1.7969 0.0583 -1.9728 H 0 0 0 0 0 0 1.5090 -1.1405 1.2105 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 12 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 28 1 0 0 0 23 29 1 0 0 0 24 30 1 0 0 0 25 31 1 0 0 0 M END > ZINC01711734 > 13_R_21_15_12_14 > 15_S_25_17_13_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 62.6791 > 0.00018663 > 1 > 13_R_21_15_12_14 > 15_S_25_17_13_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 13_R_21_15_12_14 > 15_S_25_17_13_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC01711734-958 $$$$ ZINC01712403 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.4470 5.6053 2.6759 C 0 0 0 0 0 0 -0.9365 5.9425 3.8675 N 0 0 0 0 0 0 0.3030 5.5298 4.1946 C 0 0 0 0 0 0 1.0289 4.7485 3.2699 C 0 0 0 0 0 0 0.3598 4.4742 2.0623 C 0 0 0 0 0 0 -0.8876 4.8878 1.6983 N 0 0 0 0 0 0 1.3015 3.7173 1.3910 N 0 0 0 0 0 0 2.4377 3.5531 2.1367 N 0 0 0 0 0 0 2.2895 4.1721 3.2712 N 0 0 0 0 0 0 1.1934 3.0956 0.0804 C 0 0 1 0 0 0 0.2529 3.4257 -0.3661 H 0 0 0 0 0 0 2.3246 3.4715 -0.8908 C 0 0 0 0 0 0 2.3263 2.3260 -1.9047 C 0 0 2 0 0 0 1.4637 2.4714 -2.5592 H 0 0 0 0 0 0 2.0865 1.0858 -1.0311 C 0 0 1 0 0 0 3.0388 0.7183 -0.6433 H 0 0 0 0 0 0 1.2043 1.5552 0.1429 C 0 0 2 0 0 0 1.5955 1.1680 1.0855 H 0 0 0 0 0 0 -0.0820 1.0295 -0.0775 O 0 0 0 0 0 0 1.4579 0.0647 -1.7939 O 0 0 0 0 0 0 3.6028 2.2552 -2.7601 C 0 0 0 0 0 0 3.4976 1.1784 -3.6731 O 0 0 0 0 0 0 0.7700 5.8963 5.3939 N 0 0 0 0 0 0 -2.4444 5.9700 2.4762 H 0 0 0 0 0 0 3.2866 3.5096 -0.3779 H 0 0 0 0 0 0 2.1585 4.4423 -1.3584 H 0 0 0 0 0 0 0.0785 0.4156 -0.7989 H 0 0 0 0 0 0 1.9606 -0.0012 -2.6026 H 0 0 0 0 0 0 3.7351 3.1846 -3.3163 H 0 0 0 0 0 0 4.4881 2.1211 -2.1362 H 0 0 0 0 0 0 4.2399 1.2005 -4.2626 H 0 0 0 0 0 0 0.1778 6.3833 6.0480 H 0 0 0 0 0 0 1.6603 5.5511 5.7229 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC01712403 > 10_S_7_17_12_11 > 13_S_15_21_12_14 > 15_S_20_17_13_16 > 17_R_19_15_10_18 > -8.67049 > 8.75299e-05 > 1 > 10_S_7_17_12_11 > 13_S_15_21_12_14 > 15_S_20_17_13_16 > 17_R_19_15_10_18 > 10_S_7_17_12_11 > 13_S_15_21_12_14 > 15_S_20_17_13_16 > 17_R_19_15_10_18 > ZINC01712403-959 $$$$ ZINC01713362 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 5.6092 -6.0021 2.9849 C 0 0 0 0 0 0 4.5736 -4.9531 2.6212 C 0 0 0 0 0 0 4.6664 -3.6648 3.1907 C 0 0 0 0 0 0 3.7209 -2.6663 2.8785 C 0 0 0 0 0 0 2.6727 -2.9758 1.9647 C 0 0 0 0 0 0 2.5658 -4.2644 1.4035 C 0 0 0 0 0 0 3.5169 -5.2545 1.7277 C 0 0 0 0 0 0 3.3885 -6.6355 1.1104 C 0 0 0 0 0 0 1.9295 -1.8053 1.8417 N 0 0 0 0 0 0 2.5299 -0.9471 2.7059 C 0 0 0 0 0 0 3.6165 -1.3686 3.3343 N 0 0 0 0 0 0 2.0408 0.3185 2.9184 N 0 0 0 0 0 0 0.6889 -1.6756 0.9858 C 0 0 2 0 0 0 -0.0330 -2.3516 1.4465 H 0 0 0 0 0 0 1.0042 -1.9962 -0.4878 C 0 0 2 0 0 0 2.0790 -1.9372 -0.6723 H 0 0 0 0 0 0 0.2553 -0.8953 -1.2131 C 0 0 1 0 0 0 -0.8054 -1.1467 -1.2880 H 0 0 0 0 0 0 0.3885 0.2924 -0.2570 C 0 0 1 0 0 0 -0.4166 1.0071 -0.4340 H 0 0 0 0 0 0 0.2113 -0.3531 1.0060 O 0 0 0 0 0 0 1.7503 1.0212 -0.2945 C 0 0 0 0 0 0 1.6421 2.2470 0.4038 O 0 0 0 0 0 0 0.7834 -0.7078 -2.5141 O 0 0 0 0 0 0 0.4572 -3.2132 -0.9434 O 0 0 0 0 0 0 6.1351 -6.3452 2.0936 H 0 0 0 0 0 0 6.3518 -5.6083 3.6791 H 0 0 0 0 0 0 5.1328 -6.8609 3.4583 H 0 0 0 0 0 0 5.4569 -3.4192 3.8824 H 0 0 0 0 0 0 1.7554 -4.4952 0.7298 H 0 0 0 0 0 0 4.2764 -6.8769 0.5257 H 0 0 0 0 0 0 3.2686 -7.3912 1.8870 H 0 0 0 0 0 0 2.5254 -6.6995 0.4472 H 0 0 0 0 0 0 1.2351 0.6496 2.3958 H 0 0 0 0 0 0 2.4710 0.9445 3.5799 H 0 0 0 0 0 0 2.5522 0.4115 0.1213 H 0 0 0 0 0 0 2.0343 1.2544 -1.3211 H 0 0 0 0 0 0 2.5131 2.5623 0.5972 H 0 0 0 0 0 0 0.2644 -0.0492 -2.9539 H 0 0 0 0 0 0 0.5513 -3.2013 -1.8872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC01713362 > 13_S_21_9_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 18.6221 > 7.50949e-05 > 1 > 13_S_21_9_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 13_S_21_9_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > ZINC01713362-960 $$$$ ZINC01713374 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.3135 -0.5613 0.0156 C 0 0 0 0 0 0 -0.7933 -1.3258 0.6445 S 0 0 0 0 0 0 0.5498 -0.3063 0.1036 C 0 0 0 0 0 0 1.8665 -0.5864 0.4558 C 0 0 0 0 0 0 2.8041 0.3454 -0.0841 C 0 0 0 0 0 0 4.0279 -0.0917 0.3620 C 0 0 0 0 0 0 3.7616 -1.2062 1.1281 N 0 0 0 0 0 0 4.4935 -1.7554 1.5742 H 0 0 0 0 0 0 2.4541 -1.5482 1.1887 N 0 0 0 0 0 0 5.4136 0.4360 0.1615 C 0 0 2 0 0 0 5.5304 1.3638 0.7232 H 0 0 0 0 0 0 5.8472 0.6186 -1.3055 C 0 0 2 0 0 0 5.0852 0.2440 -1.9908 H 0 0 0 0 0 0 7.1357 -0.1976 -1.4151 C 0 0 2 0 0 0 7.2432 -0.6585 -2.3984 H 0 0 0 0 0 0 6.9992 -1.2442 -0.3015 C 0 0 1 0 0 0 7.9721 -1.5755 0.0646 H 0 0 0 0 0 0 6.3033 -0.5324 0.7170 O 0 0 0 0 0 0 6.1691 -2.4728 -0.7359 C 0 0 0 0 0 0 6.0571 -3.3762 0.3475 O 0 0 0 0 0 0 8.2744 0.6347 -1.1812 O 0 0 0 0 0 0 6.1765 1.9510 -1.6200 O 0 0 0 0 0 0 2.4970 1.3951 -0.8683 N 0 0 0 0 0 0 1.1946 1.5243 -1.1051 C 0 0 0 0 0 0 0.2101 0.7417 -0.6739 N 0 0 0 0 0 0 -2.2928 -0.5163 -1.0734 H 0 0 0 0 0 0 -3.1836 -1.1400 0.3239 H 0 0 0 0 0 0 -2.4147 0.4530 0.4020 H 0 0 0 0 0 0 5.1772 -2.1974 -1.0951 H 0 0 0 0 0 0 6.6699 -2.9834 -1.5598 H 0 0 0 0 0 0 5.5999 -4.1543 0.0599 H 0 0 0 0 0 0 9.0069 0.0871 -0.9362 H 0 0 0 0 0 0 7.1138 1.9804 -1.4282 H 0 0 0 0 0 0 0.9037 2.3584 -1.7273 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 25 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 34 1 0 0 0 M END > ZINC01713374 > 10_R_18_12_6_11 > 12_R_22_14_10_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > -9.26677 > 0.000113317 > 1 > 10_R_18_12_6_11 > 12_R_22_14_10_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 10_R_18_12_6_11 > 12_R_22_14_10_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > ZINC01713374-961 $$$$ ZINC01713374 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.8168 0.2386 0.1069 C 0 0 0 0 0 0 -1.4399 -0.9112 -0.1624 S 0 0 0 0 0 0 0.0350 0.0467 -0.0056 C 0 0 0 0 0 0 1.2996 -0.5180 -0.1524 C 0 0 0 0 0 0 2.4244 0.3326 -0.0089 C 0 0 0 0 0 0 3.5518 -0.5310 -0.2088 C 0 0 0 0 0 0 3.1150 -1.8323 -0.4731 N 0 0 0 0 0 0 1.1776 -2.5846 -0.5626 H 0 0 0 0 0 0 1.7863 -1.7877 -0.4221 N 0 0 0 0 0 0 5.0102 -0.1784 -0.2141 C 0 0 2 0 0 0 5.1837 0.7193 0.3824 H 0 0 0 0 0 0 5.5615 0.0149 -1.6372 C 0 0 2 0 0 0 4.8927 -0.3926 -2.3973 H 0 0 0 0 0 0 6.8882 -0.7531 -1.6475 C 0 0 2 0 0 0 6.7619 -1.6765 -2.2159 H 0 0 0 0 0 0 7.1357 -1.0812 -0.1685 C 0 0 1 0 0 0 7.6254 -0.2386 0.3251 H 0 0 0 0 0 0 5.8182 -1.2169 0.3317 O 0 0 0 0 0 0 7.8957 -2.3982 0.0661 C 0 0 0 0 0 0 8.5035 -2.3899 1.3426 O 0 0 0 0 0 0 7.9338 0.0411 -2.2154 O 0 0 0 0 0 0 5.8500 1.3669 -1.9269 O 0 0 0 0 0 0 2.2929 1.6355 0.2591 N 0 0 0 0 0 0 1.0292 2.0531 0.3713 C 0 0 0 0 0 0 -0.0987 1.3525 0.2594 N 0 0 0 0 0 0 -2.7923 1.0378 -0.6341 H 0 0 0 0 0 0 -3.7697 -0.2833 0.0258 H 0 0 0 0 0 0 -2.7470 0.6861 1.0985 H 0 0 0 0 0 0 7.2250 -3.2531 -0.0340 H 0 0 0 0 0 0 8.6862 -2.5198 -0.6753 H 0 0 0 0 0 0 8.6650 -3.2810 1.6145 H 0 0 0 0 0 0 8.7621 -0.3951 -2.0716 H 0 0 0 0 0 0 6.7732 1.3240 -2.1814 H 0 0 0 0 0 0 0.9042 3.1042 0.5857 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 25 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 23 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 34 1 0 0 0 M END > ZINC01713374 > 10_R_18_12_6_11 > 12_R_22_14_10_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > -36.9777 > 7.60491e-05 > 1 > 10_R_18_12_6_11 > 12_R_22_14_10_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 10_R_18_12_6_11 > 12_R_22_14_10_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > ZINC01713374-962 $$$$ ZINC01715855 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.4492 5.7951 -2.9225 C 0 0 0 0 0 0 -0.2349 5.0194 -2.6081 N 0 0 0 0 0 0 0.8021 5.0126 -3.4906 C 0 0 0 0 0 0 0.7934 5.6209 -4.5595 O 0 0 0 0 0 0 1.8864 4.2998 -3.1566 N 0 0 0 0 0 0 2.6528 4.3077 -3.8097 H 0 0 0 0 0 0 2.0454 3.5896 -2.0351 C 0 0 0 0 0 0 3.0938 2.9810 -1.8231 O 0 0 0 0 0 0 0.9519 3.5906 -1.1455 N 0 0 0 0 0 0 -0.2145 4.3420 -1.4258 C 0 0 0 0 0 0 -1.1647 4.3768 -0.6381 O 0 0 0 0 0 0 1.0372 2.8375 0.1737 C 0 0 1 0 0 0 0.1178 3.0076 0.7353 H 0 0 0 0 0 0 1.3111 1.3373 0.0105 C 0 0 1 0 0 0 1.9256 1.1047 -0.8564 H 0 0 0 0 0 0 2.0611 1.0354 1.3060 C 0 0 1 0 0 0 2.7872 0.2331 1.1653 H 0 0 0 0 0 0 2.7272 2.3707 1.7027 C 0 0 2 0 0 0 2.5710 2.5679 2.7648 H 0 0 0 0 0 0 2.0786 3.3785 0.9271 O 0 0 0 0 0 0 4.2348 2.4210 1.3838 C 0 0 0 0 0 0 4.8620 3.4167 2.1682 O 0 0 0 0 0 0 1.1304 0.6255 2.3124 O 0 0 0 0 0 0 0.1349 0.5650 0.0227 O 0 0 0 0 0 0 -1.4292 6.2964 -3.8911 H 0 0 0 0 0 0 -2.3257 5.1449 -2.9233 H 0 0 0 0 0 0 -1.6096 6.5674 -2.1686 H 0 0 0 0 0 0 4.7112 1.4708 1.6275 H 0 0 0 0 0 0 4.4119 2.6037 0.3245 H 0 0 0 0 0 0 5.6960 3.6333 1.7787 H 0 0 0 0 0 0 1.5750 0.6191 3.1492 H 0 0 0 0 0 0 0.0219 0.3833 0.9572 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 M END > ZINC01715855 > 12_R_20_9_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > -40.7901 > 0.000134851 > 1 > 12_R_20_9_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 12_R_20_9_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > ZINC01715855-963 $$$$ ZINC01715865 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.8441 -1.5281 -0.4122 C 0 0 0 0 0 0 -2.8003 -0.4265 -0.3146 N 0 0 0 0 0 0 -2.5122 0.8895 0.1044 C 0 0 0 0 0 0 -1.3377 1.5076 0.5380 C 0 0 0 0 0 0 -1.3376 2.7967 0.8848 N 0 0 0 0 0 0 -2.4974 3.4527 0.7950 C 0 0 0 0 0 0 -3.6675 2.9566 0.3929 N 0 0 0 0 0 0 -3.6669 1.6580 0.0481 C 0 0 0 0 0 0 -4.6543 0.7814 -0.4138 N 0 0 0 0 0 0 -4.1065 -0.4857 -0.6324 C 0 0 0 0 0 0 -4.7234 -1.4574 -1.0739 O 0 0 0 0 0 0 -6.0904 1.1343 -0.6319 C 0 0 1 0 0 0 -6.1806 2.1786 -0.3256 H 0 0 0 0 0 0 -6.5283 0.8800 -2.0902 C 0 0 1 0 0 0 -5.7110 0.4989 -2.7050 H 0 0 0 0 0 0 -7.6660 -0.1313 -1.9380 C 0 0 2 0 0 0 -8.5066 0.0721 -2.6030 H 0 0 0 0 0 0 -8.0881 0.0213 -0.4687 C 0 0 2 0 0 0 -8.7356 0.8973 -0.3888 H 0 0 0 0 0 0 -6.8601 0.3062 0.1856 O 0 0 0 0 0 0 -8.7766 -1.2066 0.1522 C 0 0 0 0 0 0 -9.5021 -0.8312 1.3092 O 0 0 0 0 0 0 -7.1996 -1.4358 -2.2306 O 0 0 0 0 0 0 -7.0147 2.0583 -2.6926 O 0 0 0 0 0 0 -0.1732 0.8684 0.6305 N 0 0 0 0 0 0 -1.4307 -1.7656 0.5682 H 0 0 0 0 0 0 -2.3145 -2.4358 -0.7962 H 0 0 0 0 0 0 -1.0292 -1.2719 -1.0898 H 0 0 0 0 0 0 -2.4861 4.4950 1.0762 H 0 0 0 0 0 0 -9.4793 -1.6391 -0.5613 H 0 0 0 0 0 0 -8.0444 -1.9792 0.3907 H 0 0 0 0 0 0 -9.8111 -1.6142 1.7389 H 0 0 0 0 0 0 -6.3821 -1.5777 -1.7455 H 0 0 0 0 0 0 -7.2906 1.8466 -3.5727 H 0 0 0 0 0 0 -0.1243 -0.1293 0.5012 H 0 0 0 0 0 0 0.6167 1.3332 1.0495 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 25 36 1 0 0 0 M END > ZINC01715865 > 12_R_20_9_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_R_20_16_21_19 > -68.006 > 5.4081e-05 > 1 > 12_R_20_9_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_R_20_16_21_19 > 12_R_20_9_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_R_20_16_21_19 > ZINC01715865-964 $$$$ ZINC01716251 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 5.2025 4.0622 -0.5403 C 0 0 0 0 0 0 5.6677 2.8172 -0.5782 N 0 0 0 0 0 0 4.8232 1.7953 -0.4026 C 0 0 0 0 0 0 3.4562 2.0494 -0.1763 C 0 0 0 0 0 0 2.2653 1.2889 0.0496 C 0 0 0 0 0 0 1.2359 2.1827 0.1973 C 0 0 0 0 0 0 1.7262 3.4885 0.0889 N 0 0 0 0 0 0 3.0934 3.4208 -0.1593 C 0 0 0 0 0 0 3.9505 4.4720 -0.3489 N 0 0 0 0 0 0 0.9264 4.7597 0.1953 C 0 0 2 0 0 0 -0.0298 4.4704 0.6269 H 0 0 0 0 0 0 0.7715 5.4841 -1.1567 C 0 0 1 0 0 0 -0.2937 5.6292 -1.3430 H 0 0 0 0 0 0 1.4684 6.8215 -0.9164 C 0 0 1 0 0 0 0.9542 7.6457 -1.4132 H 0 0 0 0 0 0 1.4842 6.9768 0.6115 C 0 0 2 0 0 0 2.3497 7.5563 0.9380 H 0 0 0 0 0 0 1.5764 5.6293 1.0701 O 0 0 0 0 0 0 0.1940 7.6234 1.1614 C 0 0 0 0 0 0 0.3668 7.9791 2.5186 O 0 0 0 0 0 0 2.7981 6.7681 -1.4160 O 0 0 0 0 0 0 1.3771 4.8505 -2.2664 O 0 0 0 0 0 0 -0.1154 1.9256 0.4268 N 0 0 0 0 0 0 2.2923 -0.1306 0.0836 C 0 0 0 0 0 0 2.3574 -1.2848 0.1048 N 0 0 0 0 0 0 5.3690 0.5775 -0.4564 N 0 0 0 0 0 0 5.9349 4.8417 -0.6921 H 0 0 0 0 0 0 -0.0265 8.5376 0.6083 H 0 0 0 0 0 0 -0.6684 6.9654 1.0526 H 0 0 0 0 0 0 -0.4254 8.3784 2.8451 H 0 0 0 0 0 0 3.2623 6.0952 -0.9037 H 0 0 0 0 0 0 2.1597 5.3785 -2.4217 H 0 0 0 0 0 0 -0.8484 2.6129 0.5090 H 0 0 0 0 0 0 -0.4604 0.9760 0.4940 H 0 0 0 0 0 0 6.3570 0.4799 -0.6335 H 0 0 0 0 0 0 4.8287 -0.2704 -0.3526 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 24 25 3 0 0 0 26 35 1 0 0 0 26 36 1 0 0 0 M END > ZINC01716251 > 10_S_18_7_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > -45.2063 > 0.000126283 > 1 > 10_S_18_7_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 10_S_18_7_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > ZINC01716251-965 $$$$ ZINC01716590 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.4928 3.5235 0.2638 C 0 0 0 0 0 0 -1.3076 2.9253 0.4329 N 0 0 0 0 0 0 -1.2358 1.5776 0.4278 C 0 0 0 0 0 0 -2.4228 0.8300 0.2415 C 0 0 0 0 0 0 -3.6021 1.6004 0.0745 C 0 0 0 0 0 0 -3.6942 2.9620 0.0799 N 0 0 0 0 0 0 -4.6205 0.6921 -0.0826 N 0 0 0 0 0 0 -4.0187 -0.5466 -0.0133 C 0 0 0 0 0 0 -2.7243 -0.5256 0.1811 N 0 0 0 0 0 0 -6.0396 1.0513 -0.3024 C 0 0 2 0 0 0 -6.0436 1.6534 -1.2144 H 0 0 0 0 0 0 -6.6000 1.7735 0.9364 C 0 0 2 0 0 0 -5.8925 1.7231 1.7665 H 0 0 0 0 0 0 -7.8398 0.9361 1.2760 C 0 0 2 0 0 0 -7.5338 0.2096 2.0307 H 0 0 0 0 0 0 -8.0961 0.1581 -0.0233 C 0 0 1 0 0 0 -8.5882 0.7983 -0.7590 H 0 0 0 0 0 0 -6.7751 -0.1167 -0.4690 O 0 0 0 0 0 0 -8.8667 -1.1658 0.1425 C 0 0 2 0 0 0 -8.4406 -1.7618 0.9515 H 0 0 0 0 0 0 -8.9164 -2.0079 -1.1431 C 0 0 0 0 0 0 -9.8455 -3.0683 -0.9548 O 0 0 0 0 0 0 -10.2205 -0.9127 0.4224 O 0 0 0 0 0 0 -9.0552 1.7045 1.8359 C 0 0 0 0 0 0 -8.6778 2.4619 2.9689 O 0 0 0 0 0 0 -6.8748 3.1359 0.6561 O 0 0 0 0 0 0 -0.0397 1.0102 0.6007 N 0 0 0 0 0 0 -2.4710 4.6050 0.2793 H 0 0 0 0 0 0 -4.5732 -1.4708 -0.1116 H 0 0 0 0 0 0 -9.2285 -1.3995 -1.9940 H 0 0 0 0 0 0 -7.9285 -2.4087 -1.3763 H 0 0 0 0 0 0 -9.8522 -3.6094 -1.7323 H 0 0 0 0 0 0 -10.6468 -1.7288 0.1681 H 0 0 0 0 0 0 -9.4770 2.3694 1.0809 H 0 0 0 0 0 0 -9.8458 1.0141 2.1299 H 0 0 0 0 0 0 -8.1102 3.1553 2.6537 H 0 0 0 0 0 0 -6.0370 3.5402 0.4497 H 0 0 0 0 0 0 0.0146 0.0022 0.6006 H 0 0 0 0 0 0 0.7731 1.5891 0.7331 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 25 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 27 39 1 0 0 0 M END > ZINC01716590 > 10_S_18_7_12_11 > 12_S_26_10_14_13 > 14_S_12_16_24_15 > 16_R_18_19_14_17 > 19_S_23_16_21_20 > 12.5469 > 7.4976e-05 > 1 > 10_S_18_7_12_11 > 12_S_26_10_14_13 > 14_S_12_16_24_15 > 16_R_18_19_14_17 > 19_S_23_16_21_20 > 10_S_18_7_12_11 > 12_S_26_10_14_13 > 14_S_12_16_24_15 > 16_R_18_19_14_17 > 19_S_23_16_21_20 > ZINC01716590-966 $$$$ ZINC01718427 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.2578 0.1642 6.0606 C 0 0 0 0 0 0 0.6344 0.6001 4.9040 C 0 0 0 0 0 0 1.3159 0.1004 3.8088 C 0 0 0 0 0 0 0.9125 0.3776 2.5609 N 0 0 0 0 0 0 -0.1628 1.1470 2.4440 C 0 0 0 0 0 0 -0.8876 1.6756 3.4213 N 0 0 0 0 0 0 -0.4865 1.4030 4.6746 C 0 0 0 0 0 0 -1.1975 1.9168 5.6910 N 0 0 0 0 0 0 -2.1871 2.9711 5.6053 C 0 0 0 0 0 0 -2.8600 3.1359 6.9702 C 0 0 0 0 0 0 -1.8497 3.2394 7.9621 O 0 0 0 0 0 0 -0.5920 1.4394 1.1789 N 0 0 0 0 0 0 0.1529 1.2599 -0.0504 C 0 0 0 0 0 0 -0.7724 1.4838 -1.2472 C 0 0 0 0 0 0 -1.3538 2.7707 -1.1329 O 0 0 0 0 0 0 2.3647 -0.6479 4.2236 N 0 0 0 0 0 0 2.3156 -0.5989 5.6003 N 0 0 0 0 0 0 2.9960 -1.0801 6.1736 H 0 0 0 0 0 0 1.0730 0.3075 7.1150 H 0 0 0 0 0 0 -0.8221 1.8440 6.6265 H 0 0 0 0 0 0 -1.6906 3.8952 5.3059 H 0 0 0 0 0 0 -2.9242 2.7366 4.8355 H 0 0 0 0 0 0 -3.4912 4.0259 6.9779 H 0 0 0 0 0 0 -3.5003 2.2798 7.1900 H 0 0 0 0 0 0 -2.2609 3.4474 8.7884 H 0 0 0 0 0 0 -1.3286 2.1270 1.1216 H 0 0 0 0 0 0 0.5792 0.2559 -0.0795 H 0 0 0 0 0 0 0.9861 1.9636 -0.0652 H 0 0 0 0 0 0 -0.2101 1.4113 -2.1794 H 0 0 0 0 0 0 -1.5557 0.7245 -1.2782 H 0 0 0 0 0 0 -1.9026 2.9240 -1.8875 H 0 0 0 0 0 0 1 17 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 16 2 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 M END > ZINC01718427 > -129.425 > 5.92797e-05 > 1 > ZINC01718427-967 $$$$ ZINC01719169 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.9546 4.2493 2.7299 C 0 0 0 0 0 0 3.5244 5.4950 2.8276 C 0 0 0 0 0 0 2.5558 6.4321 2.3662 C 0 0 0 0 0 0 2.4844 7.9035 2.2685 C 0 0 0 0 0 0 3.3666 8.6506 2.6773 O 0 0 0 0 0 0 1.3598 8.3829 1.7214 N 0 0 0 0 0 0 1.2859 9.3825 1.6359 H 0 0 0 0 0 0 0.3017 7.5575 1.3191 C 0 0 0 0 0 0 0.3041 6.2576 1.4249 N 0 0 0 0 0 0 1.4638 5.7141 1.9564 C 0 0 0 0 0 0 1.6989 4.3625 2.1434 N 0 0 0 0 0 0 0.7462 3.2421 1.8250 C 0 0 1 0 0 0 -0.1326 3.4601 2.4336 H 0 0 0 0 0 0 0.4719 3.1810 0.3067 C 0 0 1 0 0 0 0.9024 4.0484 -0.1961 H 0 0 0 0 0 0 1.1496 1.8769 -0.1311 C 0 0 1 0 0 0 1.7189 2.0229 -1.0506 H 0 0 0 0 0 0 2.0829 1.5477 1.0459 C 0 0 1 0 0 0 3.0016 2.1253 0.9261 H 0 0 0 0 0 0 1.3553 2.0308 2.1680 O 0 0 0 0 0 0 2.4239 0.0664 1.2590 C 0 0 0 0 0 0 3.4220 -0.0234 2.2526 O 0 0 0 0 0 0 0.1708 0.8558 -0.3630 O 0 0 0 0 0 0 -0.9009 3.0669 -0.0020 O 0 0 0 0 0 0 4.8887 5.6705 3.3470 C 0 0 0 0 0 0 6.1002 6.4050 2.4929 S 0 0 0 0 0 0 5.1124 5.1355 4.5550 N 0 0 0 0 0 0 3.3553 3.2814 2.9944 H 0 0 0 0 0 0 -0.5445 8.1079 0.9052 H 0 0 0 0 0 0 1.5436 -0.5042 1.5593 H 0 0 0 0 0 0 2.8092 -0.3749 0.3393 H 0 0 0 0 0 0 3.0684 0.3676 3.0400 H 0 0 0 0 0 0 0.5952 0.1073 -0.7574 H 0 0 0 0 0 0 -0.9925 2.1225 -0.1398 H 0 0 0 0 0 0 4.3439 4.7158 5.0504 H 0 0 0 0 0 0 6.0326 5.2343 4.9524 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 35 1 0 0 0 27 36 1 0 0 0 M END > ZINC01719169 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > -14.655 > 7.98185e-05 > 1 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > ZINC01719169-968 $$$$ ZINC01719169 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.0178 4.3441 2.7852 C 0 0 0 0 0 0 3.5551 5.6116 2.8471 C 0 0 0 0 0 0 2.5919 6.5115 2.2889 C 0 0 0 0 0 0 2.4798 7.9947 2.0924 C 0 0 0 0 0 0 3.3605 8.7339 2.5244 O 0 0 0 0 0 0 1.3458 8.4914 1.4266 N 0 0 0 0 0 0 -0.2851 5.6898 0.9166 H 0 0 0 0 0 0 0.4139 7.6652 1.0486 C 0 0 0 0 0 0 0.4540 6.2961 1.2603 N 0 0 0 0 0 0 1.5535 5.7325 1.8844 C 0 0 0 0 0 0 1.7811 4.4028 2.1603 N 0 0 0 0 0 0 0.8465 3.2747 1.8760 C 0 0 1 0 0 0 -0.0261 3.4797 2.4978 H 0 0 0 0 0 0 0.5687 3.2177 0.3622 C 0 0 1 0 0 0 1.1801 3.9470 -0.1735 H 0 0 0 0 0 0 0.9903 1.7995 -0.0064 C 0 0 1 0 0 0 1.4235 1.7605 -1.0075 H 0 0 0 0 0 0 2.0394 1.4815 1.0720 C 0 0 1 0 0 0 2.9613 2.0113 0.8212 H 0 0 0 0 0 0 1.4635 2.0730 2.2286 O 0 0 0 0 0 0 2.3361 -0.0068 1.3176 C 0 0 0 0 0 0 3.5796 -0.1398 1.9788 O 0 0 0 0 0 0 -0.1499 0.9359 0.0369 O 0 0 0 0 0 0 -0.7981 3.3763 0.0554 O 0 0 0 0 0 0 4.8940 5.8253 3.4220 C 0 0 0 0 0 0 6.1003 6.6591 2.6567 S 0 0 0 0 0 0 5.1057 5.2443 4.6110 N 0 0 0 0 0 0 3.4215 3.3928 3.1049 H 0 0 0 0 0 0 -0.4777 8.0159 0.5257 H 0 0 0 0 0 0 1.5388 -0.4695 1.9012 H 0 0 0 0 0 0 2.4030 -0.5413 0.3694 H 0 0 0 0 0 0 3.6813 -1.0330 2.2730 H 0 0 0 0 0 0 0.1052 0.0731 -0.2559 H 0 0 0 0 0 0 -1.1071 2.4686 0.0425 H 0 0 0 0 0 0 4.3475 4.7561 5.0574 H 0 0 0 0 0 0 6.0091 5.3624 5.0407 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 10 2 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 35 1 0 0 0 27 36 1 0 0 0 M END > ZINC01719169 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > -7.92028 > 0.000152986 > 1 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > ZINC01719169-969 $$$$ ZINC01719169 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.9083 4.2833 2.7627 C 0 0 0 0 0 0 3.5173 5.5082 2.8705 C 0 0 0 0 0 0 2.6091 6.4825 2.3180 C 0 0 0 0 0 0 2.5279 7.8832 2.1336 C 0 0 0 0 0 0 3.5178 8.7326 2.5206 O 0 0 0 0 0 0 1.4286 8.4102 1.5738 N 0 0 0 0 0 0 4.3579 8.2963 2.5950 H 0 0 0 0 0 0 0.4337 7.6155 1.1986 C 0 0 0 0 0 0 0.3570 6.2942 1.3014 N 0 0 0 0 0 0 1.4668 5.7657 1.8710 C 0 0 0 0 0 0 1.6861 4.4213 2.1131 N 0 0 0 0 0 0 0.7130 3.3202 1.8026 C 0 0 1 0 0 0 -0.1757 3.5781 2.3816 H 0 0 0 0 0 0 0.4678 3.2005 0.2829 C 0 0 1 0 0 0 0.9372 4.0271 -0.2526 H 0 0 0 0 0 0 1.1003 1.8493 -0.0775 C 0 0 1 0 0 0 1.6625 1.9189 -1.0102 H 0 0 0 0 0 0 2.0327 1.5740 1.1123 C 0 0 1 0 0 0 2.9457 2.1538 0.9628 H 0 0 0 0 0 0 1.2913 2.1122 2.2010 O 0 0 0 0 0 0 2.3937 0.1067 1.3906 C 0 0 0 0 0 0 3.5498 0.0552 2.2066 O 0 0 0 0 0 0 0.0934 0.8405 -0.2289 O 0 0 0 0 0 0 -0.8994 3.1156 -0.0440 O 0 0 0 0 0 0 4.8332 5.7610 3.4691 C 0 0 0 0 0 0 6.0003 6.7184 2.7955 S 0 0 0 0 0 0 5.0204 5.1118 4.6234 N 0 0 0 0 0 0 3.2630 3.3089 3.0757 H 0 0 0 0 0 0 -0.4199 8.1055 0.7535 H 0 0 0 0 0 0 1.5608 -0.4130 1.8669 H 0 0 0 0 0 0 2.6161 -0.4132 0.4582 H 0 0 0 0 0 0 3.6702 -0.8328 2.5101 H 0 0 0 0 0 0 0.4784 0.0799 -0.6387 H 0 0 0 0 0 0 -1.0344 2.1688 -0.0962 H 0 0 0 0 0 0 4.2695 4.5682 5.0164 H 0 0 0 0 0 0 5.9042 5.2255 5.0959 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 2 0 0 0 8 29 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 35 1 0 0 0 27 36 1 0 0 0 M END > ZINC01719169 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > -94.0795 > 0.000111983 > 1 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > ZINC01719169-970 $$$$ ZINC01719424 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.8519 4.2418 -0.2173 C 0 0 0 0 0 0 3.2770 2.9814 -0.2833 N 0 0 0 0 0 0 2.3930 1.9847 -0.1764 C 0 0 0 0 0 0 1.0344 2.2881 0.0061 C 0 0 0 0 0 0 -0.2279 1.6266 0.1661 C 0 0 0 0 0 0 -1.2128 2.4848 0.3119 N 0 0 0 0 0 0 -0.6413 3.7233 0.2379 N 0 0 0 0 0 0 0.7279 3.6639 0.0565 C 0 0 0 0 0 0 1.6117 4.6881 -0.0508 N 0 0 0 0 0 0 -1.4721 4.9698 0.3397 C 0 0 2 0 0 0 -0.7644 5.7915 0.2155 H 0 0 0 0 0 0 -2.2424 5.0017 1.6722 C 0 0 2 0 0 0 -2.0121 4.1203 2.2730 H 0 0 0 0 0 0 -3.7085 5.0233 1.2276 C 0 0 2 0 0 0 -4.3213 4.3928 1.8739 H 0 0 0 0 0 0 -3.6622 4.4616 -0.2045 C 0 0 2 0 0 0 -3.6267 3.3729 -0.1460 H 0 0 0 0 0 0 -2.4209 4.9598 -0.6882 O 0 0 0 0 0 0 -4.8064 4.8909 -1.1400 C 0 0 0 0 0 0 -4.9333 3.9743 -2.2101 O 0 0 0 0 0 0 -4.2217 6.3608 1.2836 O 0 0 0 0 0 0 -2.0105 6.1772 2.4157 O 0 0 0 0 0 0 -0.3086 0.2072 0.1630 C 0 0 0 0 0 0 -0.3214 -0.9496 0.1585 N 0 0 0 0 0 0 2.9002 0.7522 -0.2523 N 0 0 0 0 0 0 3.6154 5.0000 -0.3108 H 0 0 0 0 0 0 -5.7546 4.8999 -0.6018 H 0 0 0 0 0 0 -4.6348 5.9003 -1.5172 H 0 0 0 0 0 0 -5.4065 4.3878 -2.9164 H 0 0 0 0 0 0 -5.1548 6.3364 1.1304 H 0 0 0 0 0 0 -2.7377 6.7352 2.1344 H 0 0 0 0 0 0 2.3421 -0.0883 -0.2095 H 0 0 0 0 0 0 3.8920 0.6374 -0.3989 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 24 3 0 0 0 25 32 1 0 0 0 25 33 1 0 0 0 M END > ZINC01719424 > 10_S_18_7_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_R_18_14_19_17 > -64.6015 > 0.000114077 > 1 > 10_S_18_7_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_R_18_14_19_17 > 10_S_18_7_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_R_18_14_19_17 > ZINC01719424-971 $$$$ ZINC01719435 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -7.4928 -5.0657 -3.1724 C 0 0 0 0 0 0 -7.0411 -4.7586 -1.9466 C 0 0 0 0 0 0 -5.5809 -4.5827 -1.5901 C 0 0 0 0 0 0 -5.2053 -2.8696 -1.1318 S 0 0 0 0 0 0 -3.4788 -2.8052 -0.7434 C 0 0 0 0 0 0 -2.8620 -1.6195 -0.3571 C 0 0 0 0 0 0 -1.4695 -1.7734 -0.0889 C 0 0 0 0 0 0 -1.0369 -0.5220 0.2728 C 0 0 0 0 0 0 -2.1517 0.2831 0.1971 N 0 0 0 0 0 0 -2.1233 1.2809 0.3877 H 0 0 0 0 0 0 -3.2830 -0.3546 -0.1857 N 0 0 0 0 0 0 0.3022 -0.0015 0.7049 C 0 0 1 0 0 0 0.4606 -0.2523 1.7544 H 0 0 0 0 0 0 1.5383 -0.4419 -0.1113 C 0 0 2 0 0 0 2.1584 -1.1446 0.4482 H 0 0 0 0 0 0 2.2619 0.8686 -0.3909 C 0 0 1 0 0 0 2.7896 0.8600 -1.3462 H 0 0 0 0 0 0 1.1426 1.9221 -0.3531 C 0 0 2 0 0 0 1.5276 2.8992 -0.0573 H 0 0 0 0 0 0 0.2341 1.4212 0.6236 O 0 0 0 0 0 0 0.3898 2.0517 -1.6951 C 0 0 0 0 0 0 -0.4741 3.1724 -1.6550 O 0 0 0 0 0 0 3.2121 1.1335 0.6273 O 0 0 0 0 0 0 1.1858 -1.0544 -1.3392 O 0 0 0 0 0 0 -0.7638 -2.9182 -0.2020 N 0 0 0 0 0 0 -1.5086 -3.9592 -0.5737 C 0 0 0 0 0 0 -2.8083 -3.9714 -0.8494 N 0 0 0 0 0 0 -8.5504 -5.1733 -3.3640 H 0 0 0 0 0 0 -6.8152 -5.2116 -4.0011 H 0 0 0 0 0 0 -7.7471 -4.6135 -1.1413 H 0 0 0 0 0 0 -4.9490 -4.8688 -2.4317 H 0 0 0 0 0 0 -5.3305 -5.2424 -0.7588 H 0 0 0 0 0 0 1.1010 2.2004 -2.5086 H 0 0 0 0 0 0 -0.1791 1.1528 -1.9336 H 0 0 0 0 0 0 -0.9462 3.2231 -2.4733 H 0 0 0 0 0 0 3.5039 2.0284 0.5407 H 0 0 0 0 0 0 0.7003 -1.8449 -1.1127 H 0 0 0 0 0 0 -0.9934 -4.9040 -0.6708 H 0 0 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 5 27 2 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 38 1 0 0 0 M END > ZINC01719435 > 12_S_20_14_8_13 > 14_R_24_16_12_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > -10.1955 > 5.32991e-05 > 1 > 12_S_20_14_8_13 > 14_R_24_16_12_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 12_S_20_14_8_13 > 14_R_24_16_12_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > ZINC01719435-972 $$$$ ZINC01719435 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -7.1303 -5.6299 -3.3571 C 0 0 0 0 0 0 -7.0421 -4.7253 -2.3700 C 0 0 0 0 0 0 -5.8263 -4.5340 -1.4893 C 0 0 0 0 0 0 -5.0338 -2.9297 -1.7788 S 0 0 0 0 0 0 -3.6384 -2.8615 -0.6979 C 0 0 0 0 0 0 -2.7665 -1.7755 -0.6917 C 0 0 0 0 0 0 -1.6743 -1.8096 0.2110 C 0 0 0 0 0 0 -0.9798 -0.5766 -0.0227 C 0 0 0 0 0 0 -1.6308 0.1550 -1.0219 N 0 0 0 0 0 0 -3.3500 -0.3157 -2.0973 H 0 0 0 0 0 0 -2.6776 -0.5802 -1.3878 N 0 0 0 0 0 0 0.2944 -0.1011 0.6260 C 0 0 1 0 0 0 0.3419 -0.4805 1.6473 H 0 0 0 0 0 0 1.5550 -0.5081 -0.1475 C 0 0 2 0 0 0 2.4066 -0.4776 0.5353 H 0 0 0 0 0 0 1.6863 0.5974 -1.1708 C 0 0 1 0 0 0 0.9941 0.4411 -2.0010 H 0 0 0 0 0 0 1.2726 1.8244 -0.3453 C 0 0 2 0 0 0 2.1472 2.2341 0.1638 H 0 0 0 0 0 0 0.3736 1.3299 0.6495 O 0 0 0 0 0 0 0.5497 2.9093 -1.1561 C 0 0 0 0 0 0 0.4246 4.0619 -0.3520 O 0 0 0 0 0 0 3.0278 0.6291 -1.6299 O 0 0 0 0 0 0 1.5228 -1.7602 -0.8028 O 0 0 0 0 0 0 -1.4829 -2.8339 1.0498 N 0 0 0 0 0 0 -2.3832 -3.8140 0.9374 C 0 0 0 0 0 0 -3.4406 -3.8949 0.1307 N 0 0 0 0 0 0 -8.0264 -5.7156 -3.9545 H 0 0 0 0 0 0 -6.3106 -6.2962 -3.5842 H 0 0 0 0 0 0 -7.8794 -4.0709 -2.1731 H 0 0 0 0 0 0 -5.0968 -5.3239 -1.6732 H 0 0 0 0 0 0 -6.1224 -4.6075 -0.4423 H 0 0 0 0 0 0 1.1240 3.1701 -2.0455 H 0 0 0 0 0 0 -0.4325 2.5726 -1.4889 H 0 0 0 0 0 0 -0.0113 3.7964 0.4473 H 0 0 0 0 0 0 3.1379 1.3772 -2.1985 H 0 0 0 0 0 0 2.2977 -1.7832 -1.3484 H 0 0 0 0 0 0 -2.2407 -4.6538 1.6014 H 0 0 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 5 27 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 25 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 38 1 0 0 0 M END > ZINC01719435 > 12_S_20_14_8_13 > 14_R_24_16_12_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > -35.4179 > 5.84144e-05 > 1 > 12_S_20_14_8_13 > 14_R_24_16_12_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 12_S_20_14_8_13 > 14_R_24_16_12_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > ZINC01719435-973 $$$$ ZINC01720017 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.0024 0.4691 -0.4739 C 0 0 0 0 0 0 -0.8446 0.4267 1.1368 S 0 0 0 0 0 0 -1.3239 1.7839 1.4382 O 0 0 0 0 0 0 -1.7727 -0.7143 1.1360 O 0 0 0 0 0 0 0.4673 0.0501 2.3218 C 0 0 0 0 0 0 1.7907 0.1869 1.9967 N 0 0 0 0 0 0 2.3294 -0.1452 3.1629 C 0 0 0 0 0 0 1.4404 -0.4166 4.1228 N 0 0 0 0 0 0 0.2001 -0.2799 3.5878 N 0 0 0 0 0 0 1.6752 -0.8788 5.5340 C 0 0 1 0 0 0 2.7345 -0.6902 5.7143 H 0 0 0 0 0 0 0.7484 -0.2061 6.5586 C 0 0 2 0 0 0 1.2412 -0.2616 7.5313 H 0 0 0 0 0 0 -0.4763 -1.1033 6.5187 C 0 0 1 0 0 0 -1.1754 -0.7939 5.7406 H 0 0 0 0 0 0 0.1127 -2.4883 6.1950 C 0 0 2 0 0 0 0.2960 -3.0341 7.1223 H 0 0 0 0 0 0 1.3774 -2.2374 5.5708 O 0 0 0 0 0 0 -0.7711 -3.3138 5.2440 C 0 0 0 0 0 0 -0.3561 -4.6675 5.2340 O 0 0 0 0 0 0 -1.1129 -1.0341 7.7769 O 0 0 0 0 0 0 0.3853 1.1285 6.2555 O 0 0 0 0 0 0 0.4654 -0.5005 -0.6394 H 0 0 0 0 0 0 -0.7289 0.6891 -1.2461 H 0 0 0 0 0 0 0.7671 1.2416 -0.4317 H 0 0 0 0 0 0 3.3974 -0.1984 3.3218 H 0 0 0 0 0 0 -1.8066 -3.2820 5.5863 H 0 0 0 0 0 0 -0.7520 -2.9022 4.2341 H 0 0 0 0 0 0 -0.9018 -5.1484 4.6306 H 0 0 0 0 0 0 -1.2361 -0.1144 7.9719 H 0 0 0 0 0 0 -0.0033 1.1216 5.3877 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC01720017 > 10_R_18_8_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 54.4531 > 6.30943e-05 > 1 > 10_R_18_8_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 10_R_18_8_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > ZINC01720017-974 $$$$ ZINC01720799 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -3.0919 4.2332 -4.1667 C 0 0 0 0 0 0 -3.7965 4.8891 -3.1237 O 0 0 0 0 0 0 -3.6147 4.3539 -1.8543 C 0 0 1 0 0 0 -4.2106 4.9528 -1.1623 H 0 0 0 0 0 0 -4.0644 3.0415 -1.7813 O 0 0 0 0 0 0 -3.0683 2.2858 -1.1237 C 0 0 2 0 0 0 -2.9632 1.2893 -1.5539 H 0 0 0 0 0 0 -3.2608 2.2395 0.4023 C 0 0 2 0 0 0 -3.9811 3.0055 0.6946 H 0 0 0 0 0 0 -1.9978 2.5852 0.9744 O 0 0 0 0 0 0 -1.0636 2.9357 -0.0033 C 0 0 2 0 0 0 -0.4642 3.8012 0.2841 H 0 0 0 0 0 0 -1.8233 3.1116 -1.3142 C 0 0 2 0 0 0 -1.2318 2.8269 -2.1857 H 0 0 0 0 0 0 -2.2933 4.4355 -1.4394 O 0 0 0 0 0 0 -0.0807 1.8136 -0.1315 N 0 0 0 0 0 0 1.2817 1.8816 0.0413 C 0 0 0 0 0 0 1.6723 0.5501 -0.1922 C 0 0 0 0 0 0 3.0572 0.2994 -0.0851 C 0 0 0 0 0 0 3.8803 1.3199 0.2219 N 0 0 0 0 0 0 3.3684 2.5420 0.4155 C 0 0 0 0 0 0 2.0932 2.9356 0.3450 N 0 0 0 0 0 0 3.6180 -0.9004 -0.2740 N 0 0 0 0 0 0 0.5651 -0.2302 -0.4887 N 0 0 0 0 0 0 -0.4818 0.5427 -0.4454 N 0 0 0 0 0 0 -3.7100 0.8632 0.9226 C 0 0 0 0 0 0 -4.2726 0.9901 2.2149 O 0 0 0 0 0 0 -3.3338 4.7049 -5.1189 H 0 0 0 0 0 0 -2.0133 4.3073 -4.0261 H 0 0 0 0 0 0 -3.3666 3.1802 -4.2379 H 0 0 0 0 0 0 4.0846 3.3145 0.6568 H 0 0 0 0 0 0 3.0476 -1.7133 -0.4590 H 0 0 0 0 0 0 4.6075 -1.0355 -0.1362 H 0 0 0 0 0 0 -4.4755 0.4479 0.2656 H 0 0 0 0 0 0 -2.8782 0.1582 0.9366 H 0 0 0 0 0 0 -4.4120 0.1276 2.5754 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 26 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 26 34 1 0 0 0 26 35 1 0 0 0 27 36 1 0 0 0 M END > ZINC01720799 > 3_S_15_5_2_4 > 6_R_5_13_8_7 > 8_R_10_6_26_9 > 11_R_10_16_13_12 > 13_R_15_11_6_14 > -6.23676 > 0.000101823 > 1 > 3_S_15_5_2_4 > 6_R_5_13_8_7 > 8_R_10_6_26_9 > 11_R_10_16_13_12 > 13_R_15_11_6_14 > 3_S_15_5_2_4 > 6_R_5_13_8_7 > 8_R_10_6_26_9 > 11_R_10_16_13_12 > 13_R_15_11_6_14 > ZINC01720799-975 $$$$ ZINC01721811 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.9444 0.3240 2.0122 C 0 0 0 0 0 0 3.4051 -0.1788 0.6728 C 0 0 0 0 0 0 3.6725 0.7777 -0.2923 O 0 0 0 0 0 0 2.4583 1.0341 -0.9730 C 0 0 2 0 0 0 2.5663 0.9788 -2.0567 H 0 0 0 0 0 0 1.8225 2.3524 -0.5430 C 0 0 0 0 0 0 0.4310 2.1143 -0.6832 O 0 0 0 0 0 0 0.1502 0.7684 -0.2861 C 0 0 2 0 0 0 -0.1619 0.7618 0.7593 H 0 0 0 0 0 0 1.4765 0.0074 -0.4553 C 0 0 2 0 0 0 1.4079 -0.8672 -1.1038 H 0 0 0 0 0 0 2.0390 -0.3437 0.7938 O 0 0 0 0 0 0 -0.9680 0.2832 -1.1654 C 0 0 0 0 0 0 -1.6465 -0.9036 -1.2572 C 0 0 0 0 0 0 -2.6135 -0.7175 -2.3063 C 0 0 0 0 0 0 -2.5385 0.5143 -2.8132 N 0 0 0 0 0 0 -1.5395 1.0986 -2.1164 N 0 0 0 0 0 0 -1.2479 2.0591 -2.2611 H 0 0 0 0 0 0 -3.6098 -1.7413 -2.7849 C 0 0 0 0 0 0 -3.4636 -2.9577 -2.7012 O 0 0 0 0 0 0 -4.6812 -1.1942 -3.3367 N 0 0 0 0 0 0 -1.4198 -2.0670 -0.3278 C 0 0 0 0 0 0 -0.9283 -1.8928 0.7799 O 0 0 0 0 0 0 -1.6738 -3.2925 -0.7544 N 0 0 0 0 0 0 4.0382 -1.5080 0.2416 C 0 0 0 0 0 0 3.7368 -0.4064 2.7945 H 0 0 0 0 0 0 5.0210 0.4814 1.9465 H 0 0 0 0 0 0 3.4644 1.2665 2.2752 H 0 0 0 0 0 0 2.1570 3.1990 -1.1426 H 0 0 0 0 0 0 2.0395 2.5670 0.5047 H 0 0 0 0 0 0 -4.6529 -0.1854 -3.4073 H 0 0 0 0 0 0 -5.4151 -1.7623 -3.7193 H 0 0 0 0 0 0 -2.1886 -3.4196 -1.6259 H 0 0 0 0 0 0 -1.4939 -4.0636 -0.1345 H 0 0 0 0 0 0 3.6455 -1.8240 -0.7245 H 0 0 0 0 0 0 5.1192 -1.3943 0.1586 H 0 0 0 0 0 0 3.8181 -2.2795 0.9798 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 M END > ZINC01721811 > 4_R_3_10_6_5 > 8_S_7_10_13_9 > 10_S_12_4_8_11 > -43.0955 > 8.22783e-05 > 1 > 4_R_3_10_6_5 > 8_S_7_10_13_9 > 10_S_12_4_8_11 > 4_R_3_10_6_5 > 8_S_7_10_13_9 > 10_S_12_4_8_11 > ZINC01721811-976 $$$$ ZINC01722126 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -0.5984 4.5787 5.3611 C 0 0 0 0 0 0 -1.5175 3.4210 5.7952 C 0 0 0 0 0 0 -0.9220 2.1800 5.4655 O 0 0 0 0 0 0 -0.1412 4.4158 3.9612 N 0 0 0 0 0 0 -1.0645 4.6090 2.9827 C 0 0 0 0 0 0 -2.1875 5.0859 3.1902 O 0 0 0 0 0 0 -0.7039 4.1153 1.5470 C 0 0 0 0 0 0 -1.5646 4.0561 0.6674 O 0 0 0 0 0 0 0.5630 3.6797 1.3785 N 0 0 0 0 0 0 1.5409 3.9044 2.4232 N 0 0 0 0 0 0 1.1606 4.0782 3.7238 C 0 0 0 0 0 0 1.9922 3.9885 4.6292 O 0 0 0 0 0 0 2.9339 4.1632 2.0113 C 0 0 0 0 0 0 3.0434 5.4712 1.2065 C 0 0 0 0 0 0 2.5662 6.5498 1.9875 O 0 0 0 0 0 0 0.9360 2.8297 0.2364 C 0 0 0 0 0 0 1.0018 1.3502 0.6469 C 0 0 0 0 0 0 1.5541 0.5934 -0.4100 O 0 0 0 0 0 0 0.2283 4.6487 6.0695 H 0 0 0 0 0 0 -1.1246 5.5285 5.4744 H 0 0 0 0 0 0 -1.6940 3.4693 6.8709 H 0 0 0 0 0 0 -2.4949 3.4898 5.3143 H 0 0 0 0 0 0 -1.4341 1.4861 5.8558 H 0 0 0 0 0 0 3.6069 4.2366 2.8677 H 0 0 0 0 0 0 3.3267 3.3217 1.4418 H 0 0 0 0 0 0 4.0845 5.6556 0.9375 H 0 0 0 0 0 0 2.4781 5.4193 0.2752 H 0 0 0 0 0 0 2.7231 7.3614 1.5256 H 0 0 0 0 0 0 1.8845 3.1472 -0.1920 H 0 0 0 0 0 0 0.2284 2.9356 -0.5886 H 0 0 0 0 0 0 0.0057 0.9766 0.8899 H 0 0 0 0 0 0 1.6246 1.2187 1.5332 H 0 0 0 0 0 0 1.5341 -0.3238 -0.1760 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC01722126 > 26.2368 > 6.1495e-05 > 1 > ZINC01722126-977 $$$$ ZINC01723428 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -4.3784 -0.5549 -0.4915 C 0 0 0 0 0 0 -3.3287 0.2599 -0.5084 N 0 0 0 0 0 0 -2.6630 0.2570 -1.6777 C 0 0 0 0 0 0 -3.0003 -0.5324 -2.8185 C 0 0 0 0 0 0 -4.1240 -1.3343 -2.6345 C 0 0 0 0 0 0 -4.8075 -1.3416 -1.4715 N 0 0 0 0 0 0 -4.6732 -2.3555 -3.9147 Cl 0 0 0 0 0 0 -2.1563 -0.3407 -3.8475 N 0 0 0 0 0 0 -1.2910 0.5742 -3.3530 N 0 0 0 0 0 0 -0.5084 0.9314 -3.8925 H 0 0 0 0 0 0 -1.5457 0.9624 -2.0568 C 0 0 0 0 0 0 -0.7123 1.9763 -1.3399 C 0 0 1 0 0 0 -1.2327 2.9351 -1.3298 H 0 0 0 0 0 0 -0.2649 1.5744 0.0761 C 0 0 1 0 0 0 -0.4896 0.5219 0.2614 H 0 0 0 0 0 0 1.2375 1.8044 0.0516 C 0 0 2 0 0 0 1.4753 2.8437 0.2882 H 0 0 0 0 0 0 1.5736 1.5179 -1.4160 C 0 0 1 0 0 0 1.5546 0.4410 -1.5980 H 0 0 0 0 0 0 0.4876 2.1340 -2.0975 O 0 0 0 0 0 0 2.8844 2.1494 -1.9098 C 0 0 0 0 0 0 3.2523 1.5688 -3.1464 O 0 0 0 0 0 0 1.8588 0.9203 0.9692 O 0 0 0 0 0 0 -0.8302 2.3807 1.0861 O 0 0 0 0 0 0 -4.9462 -0.5835 0.4274 H 0 0 0 0 0 0 2.7833 3.2312 -2.0085 H 0 0 0 0 0 0 3.6869 1.9605 -1.1960 H 0 0 0 0 0 0 3.9948 2.0359 -3.5003 H 0 0 0 0 0 0 2.7962 1.0306 0.9218 H 0 0 0 0 0 0 -0.5175 2.0352 1.9099 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 8 2 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 23 29 1 0 0 0 24 30 1 0 0 0 M END > ZINC01723428 > 12_S_20_14_11_13 > 14_S_24_16_12_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > -6.07208 > 0.000123441 > 1 > 12_S_20_14_11_13 > 14_S_24_16_12_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_14_11_13 > 14_S_24_16_12_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC01723428-978 $$$$ ZINC01723969 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.6785 -2.0500 -1.1972 C 0 0 0 0 0 0 5.4055 -0.7214 -0.4784 C 0 0 2 0 0 0 6.2021 0.0035 -0.6608 H 0 0 0 0 0 0 5.1528 -0.8593 1.0295 C 0 0 2 0 0 0 4.6056 -1.7805 1.2360 H 0 0 0 0 0 0 4.3065 0.3683 1.3399 C 0 0 1 0 0 0 4.9308 1.2141 1.6361 H 0 0 0 0 0 0 3.6792 0.7133 -0.0236 C 0 0 1 0 0 0 3.9117 1.7290 -0.3425 H 0 0 0 0 0 0 4.1724 -0.1970 -0.9566 O 0 0 0 0 0 0 2.1803 0.6372 -0.0139 N 0 0 0 0 0 0 1.2805 1.6966 -0.0455 C 0 0 0 0 0 0 0.0187 1.1856 -0.0154 C 0 0 0 0 0 0 -1.1130 2.1562 -0.0357 C 0 0 0 0 0 0 -2.2969 1.8283 -0.0179 O 0 0 0 0 0 0 -0.7173 3.4508 -0.0784 N 0 0 0 0 0 0 -1.4530 4.1359 -0.0909 H 0 0 0 0 0 0 0.5568 3.9268 -0.1035 C 0 0 0 0 0 0 0.7920 5.1266 -0.1391 O 0 0 0 0 0 0 1.5618 3.0193 -0.0890 N 0 0 0 0 0 0 2.5156 3.3500 -0.0976 H 0 0 0 0 0 0 0.0552 -0.2031 0.0309 N 0 0 0 0 0 0 1.3668 -0.4426 0.0392 C 0 0 0 0 0 0 2.0366 -2.3509 0.0847 Br 0 0 0 0 0 0 3.3845 0.0739 2.3675 O 0 0 0 0 0 0 6.3318 -0.7975 1.8071 O 0 0 0 0 0 0 6.0712 -1.7724 -2.5236 O 0 0 0 0 0 0 6.4863 -2.5928 -0.7056 H 0 0 0 0 0 0 4.7985 -2.6947 -1.1892 H 0 0 0 0 0 0 3.8927 -0.2039 3.1193 H 0 0 0 0 0 0 6.8859 -1.5312 1.5839 H 0 0 0 0 0 0 5.3829 -1.2556 -2.9201 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 23 1 0 0 0 11 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 25 30 1 0 0 0 26 31 1 0 0 0 27 32 1 0 0 0 M END > ZINC01723969 > 2_R_10_4_1_3 > 4_R_26_6_2_5 > 6_S_25_8_4_7 > 8_R_10_11_6_9 > 18.7319 > 8.16797e-05 > 1 > 2_R_10_4_1_3 > 4_R_26_6_2_5 > 6_S_25_8_4_7 > 8_R_10_11_6_9 > 2_R_10_4_1_3 > 4_R_26_6_2_5 > 6_S_25_8_4_7 > 8_R_10_11_6_9 > ZINC01723969-979 $$$$ ZINC01724573 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -4.1319 -1.0566 -3.2690 C 0 0 0 0 0 0 -4.0616 0.3420 -3.1079 C 0 0 0 0 0 0 -3.6445 1.1636 -4.1769 C 0 0 0 0 0 0 -3.2991 0.5702 -5.4176 C 0 0 0 0 0 0 -3.3693 -0.8275 -5.5811 C 0 0 0 0 0 0 -3.7872 -1.6322 -4.5072 C 0 0 0 0 0 0 -3.8518 -3.4069 -4.7211 S 0 0 0 0 0 0 -4.7961 -3.7190 -5.8003 O 0 0 0 0 0 0 -3.9684 -4.0346 -3.3974 O 0 0 0 0 0 0 -2.2834 -3.7864 -5.3035 N 0 0 1 0 0 0 -1.1511 -3.7294 -4.4605 N 0 0 0 0 0 0 -2.7390 1.5442 -6.8192 S 0 0 0 0 0 0 -2.1951 0.6351 -7.8390 O 0 0 0 0 0 0 -3.7820 2.5201 -7.1594 O 0 0 0 0 0 0 -1.4024 2.4265 -6.1989 N 0 0 2 0 0 0 -0.2070 1.7922 -5.7970 N 0 0 0 0 0 0 -3.5691 2.8707 -3.9128 Cl 0 0 0 0 0 0 -4.4490 -1.6896 -2.4517 H 0 0 0 0 0 0 -4.3269 0.7882 -2.1599 H 0 0 0 0 0 0 -3.1065 -1.2857 -6.5238 H 0 0 0 0 0 0 -2.3220 -4.6747 -5.8053 H 0 0 0 0 0 0 -0.8316 -2.7688 -4.3518 H 0 0 0 0 0 0 -1.3975 -4.0903 -3.5375 H 0 0 0 0 0 0 -1.7154 3.1433 -5.5414 H 0 0 0 0 0 0 -0.0740 0.9504 -6.3593 H 0 0 0 0 0 0 0.5881 2.4035 -5.9775 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 M END > ZINC01724573 > 3.75036 > 0.000125967 > 1 > 10_R_7_11_21 > 15_S_12_16_24 > 10_R_7_11_21 > 15_S_12_16_24 > ZINC01724573-980 $$$$ ZINC01724890 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.1121 -0.6026 -0.0719 C 0 0 0 0 0 0 0.0065 0.1036 0.2047 C 0 0 0 0 0 0 0.0607 1.5567 0.3877 N 0 3 0 0 0 0 1.1832 2.1764 0.3111 N 0 0 0 0 0 0 2.4512 1.4162 0.0103 C 0 0 0 0 0 0 3.5122 2.0344 -0.0463 O 0 0 0 0 0 0 2.3376 0.0182 -0.2028 N 0 0 0 0 0 0 3.5556 -0.8565 -0.4417 C 0 0 1 0 0 0 3.1697 -1.8589 -0.6351 H 0 0 0 0 0 0 4.4891 -0.3834 -1.5766 C 0 0 1 0 0 0 4.2356 0.6139 -1.9322 H 0 0 0 0 0 0 5.8710 -0.4321 -0.9187 C 0 0 1 0 0 0 6.5022 0.3836 -1.2755 H 0 0 0 0 0 0 5.5646 -0.2785 0.5824 C 0 0 1 0 0 0 5.4714 0.7844 0.8030 H 0 0 0 0 0 0 4.2943 -0.9053 0.7392 O 0 0 0 0 0 0 6.5821 -0.9062 1.5519 C 0 0 0 0 0 0 6.4699 -0.3045 2.8273 O 0 0 0 0 0 0 6.5187 -1.6727 -1.2295 O 0 0 0 0 0 0 4.5173 -1.2864 -2.6562 O 0 0 0 0 0 0 -1.0183 2.1522 0.6175 O 0 5 0 0 0 0 1.0257 -1.6730 -0.1872 H 0 0 0 0 0 0 -0.9737 -0.3344 0.3150 H 0 0 0 0 0 0 6.4339 -1.9850 1.6205 H 0 0 0 0 0 0 7.5994 -0.7375 1.1977 H 0 0 0 0 0 0 6.9195 -0.8403 3.4637 H 0 0 0 0 0 0 7.4238 -1.6210 -0.9574 H 0 0 0 0 0 0 5.2606 -1.8468 -2.4262 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 M CHG 2 3 1 21 -1 M END > ZINC01724890 > 8_R_16_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > 19.7688 > 0.000146818 > 1 > 8_R_16_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > 8_R_16_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > ZINC01724890-981 $$$$ ZINC01727069 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 2.6225 7.2516 1.6864 C 0 0 0 0 0 0 2.9487 8.0762 0.6845 N 0 0 0 0 0 0 2.9677 7.6094 -0.5816 C 0 0 0 0 0 0 2.6402 6.2529 -0.8159 C 0 0 0 0 0 0 2.3139 5.4999 0.3415 C 0 0 0 0 0 0 2.2878 5.9565 1.6279 N 0 0 0 0 0 0 2.0261 4.2329 -0.1084 N 0 0 0 0 0 0 2.2073 4.2824 -1.4749 C 0 0 0 0 0 0 2.5594 5.4511 -1.9479 N 0 0 0 0 0 0 1.6512 3.0841 0.7556 C 0 0 1 0 0 0 2.5208 2.8985 1.3889 H 0 0 0 0 0 0 0.3543 3.4180 1.5137 C 0 0 1 0 0 0 -0.2009 4.1873 0.9714 H 0 0 0 0 0 0 -0.3710 2.0916 1.4551 C 0 0 2 0 0 0 0.0152 1.3980 2.2048 H 0 0 0 0 0 0 0.0031 1.6245 0.0479 C 0 0 1 0 0 0 -0.5611 2.1857 -0.6995 H 0 0 0 0 0 0 1.3793 1.9853 -0.0657 O 0 0 0 0 0 0 -0.2118 0.1385 -0.1774 C 0 0 0 0 0 0 0.8396 -0.8780 0.2176 C 0 0 0 0 0 0 0.5721 -0.6022 -1.2397 C 0 0 0 0 0 0 -1.7550 2.3099 1.6311 O 0 0 0 0 0 0 0.5718 3.7962 2.8567 O 0 0 0 0 0 0 3.2976 8.4559 -1.5599 N 0 0 0 0 0 0 2.6317 7.6965 2.6725 H 0 0 0 0 0 0 2.0679 3.4184 -2.1126 H 0 0 0 0 0 0 -1.2478 -0.1712 -0.0489 H 0 0 0 0 0 0 1.7768 -0.5119 0.6326 H 0 0 0 0 0 0 0.4922 -1.8264 0.6224 H 0 0 0 0 0 0 0.0468 -1.3663 -1.8092 H 0 0 0 0 0 0 1.3290 -0.0488 -1.7925 H 0 0 0 0 0 0 -1.8469 2.7735 2.4533 H 0 0 0 0 0 0 1.1048 4.5869 2.8180 H 0 0 0 0 0 0 3.3130 8.1063 -2.5069 H 0 0 0 0 0 0 3.5230 9.4117 -1.3391 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 23 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 22 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC01727069 > 10_R_18_7_12_11 > 12_R_23_10_14_13 > 14_S_22_12_16_15 > 16_S_18_14_19_17 > 17.8389 > 9.13892e-05 > 1 > 10_R_18_7_12_11 > 12_R_23_10_14_13 > 14_S_22_12_16_15 > 16_S_18_14_19_17 > 10_R_18_7_12_11 > 12_R_23_10_14_13 > 14_S_22_12_16_15 > 16_S_18_14_19_17 > ZINC01727069-982 $$$$ ZINC01727089 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.1015 -0.3841 -1.0563 C 0 0 0 0 0 0 0.1000 0.0410 -0.1947 C 0 0 1 0 0 0 0.0757 -0.4287 0.7911 H 0 0 0 0 0 0 1.4635 -0.2000 -0.8589 C 0 0 1 0 0 0 1.3982 0.0161 -1.9270 H 0 0 0 0 0 0 2.3637 0.8394 -0.1922 C 0 0 1 0 0 0 3.0996 1.2287 -0.8960 H 0 0 0 0 0 0 1.3817 1.9048 0.3333 C 0 0 2 0 0 0 1.4247 1.9530 1.4226 H 0 0 0 0 0 0 0.0821 1.4515 -0.0461 O 0 0 0 0 0 0 1.5305 3.2882 -0.2309 C 0 0 0 0 0 0 2.6057 4.0340 -0.6361 C 0 0 0 0 0 0 2.0390 5.2899 -1.0353 C 0 0 0 0 0 0 0.7171 5.3189 -0.8939 N 0 0 0 0 0 0 0.4300 4.0984 -0.3958 N 0 0 0 0 0 0 -0.5120 3.7963 -0.1765 H 0 0 0 0 0 0 2.8758 6.4283 -1.5530 C 0 0 0 0 0 0 4.0960 6.3595 -1.6859 O 0 0 0 0 0 0 2.1768 7.5148 -1.8510 N 0 0 0 0 0 0 3.9232 3.6669 -0.6569 O 0 0 0 0 0 0 3.0285 0.1739 0.8654 O 0 0 0 0 0 0 1.9706 -1.5198 -0.6455 O 0 0 0 0 0 0 -2.2676 -0.4577 -0.2600 O 0 0 0 0 0 0 -1.2491 0.3075 -1.8870 H 0 0 0 0 0 0 -0.9270 -1.3720 -1.4838 H 0 0 0 0 0 0 1.1808 7.4423 -1.6915 H 0 0 0 0 0 0 2.6312 8.3394 -2.1997 H 0 0 0 0 0 0 4.4777 4.3850 -0.9483 H 0 0 0 0 0 0 2.9664 -0.7435 0.6009 H 0 0 0 0 0 0 1.3666 -2.1482 -1.0139 H 0 0 0 0 0 0 -3.0176 -0.6080 -0.8159 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 M END > ZINC01727089 > 2_S_10_4_1_3 > 4_S_22_6_2_5 > 6_R_21_4_8_7 > 8_R_10_6_11_9 > 38.6862 > 7.1156e-05 > 1 > 2_S_10_4_1_3 > 4_S_22_6_2_5 > 6_R_21_4_8_7 > 8_R_10_6_11_9 > 2_S_10_4_1_3 > 4_S_22_6_2_5 > 6_R_21_4_8_7 > 8_R_10_6_11_9 > ZINC01727089-983 $$$$ ZINC01727110 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.2492 0.8856 -6.9272 C 0 0 0 0 0 0 -1.4339 1.6470 -5.8125 C 0 0 0 0 0 0 -1.7520 0.7224 -4.7735 C 0 0 0 0 0 0 -1.7527 -0.5374 -5.2067 N 0 0 0 0 0 0 -1.4307 -0.4211 -6.5172 N 0 0 0 0 0 0 -1.3500 -1.2316 -7.1143 H 0 0 0 0 0 0 -2.0763 1.0870 -3.4580 N 0 0 0 0 0 0 -1.0760 1.1657 -2.7264 N 0 0 0 0 0 0 -1.2330 1.7530 -1.4990 N 0 0 1 0 0 0 -2.3661 1.4256 -0.6436 C 0 0 0 0 0 0 -1.7653 1.3626 0.7659 C 0 0 0 0 0 0 -0.5259 2.2742 0.6868 C 0 0 0 0 0 0 -0.0289 2.1354 -0.7667 C 0 0 2 0 0 0 0.6873 1.3170 -0.8361 H 0 0 0 0 0 0 0.6458 3.4048 -1.3306 C 0 0 0 0 0 0 1.1310 4.2204 -0.5168 O 0 0 0 0 0 0 -1.4202 3.1476 -5.7879 C 0 0 0 0 0 0 -1.8599 3.7743 -6.7497 O 0 0 0 0 0 0 -0.8629 3.7808 -4.7632 N 0 0 0 0 0 0 -1.0178 1.1688 -7.9431 H 0 0 0 0 0 0 -3.1043 2.2238 -0.7275 H 0 0 0 0 0 0 -2.8302 0.4811 -0.9309 H 0 0 0 0 0 0 -2.4683 1.6663 1.5413 H 0 0 0 0 0 0 -1.4460 0.3421 0.9795 H 0 0 0 0 0 0 0.2472 2.0163 1.4097 H 0 0 0 0 0 0 -0.8253 3.3054 0.8829 H 0 0 0 0 0 0 -0.3664 3.3450 -3.9650 H 0 0 0 0 0 0 -0.8310 4.7826 -4.7714 H 0 0 0 0 0 0 0.6830 3.5338 -2.5772 O 0 5 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 M CHG 1 29 -1 M END > ZINC01727110 > 13_R_9_15_12_14 > 7.59805 > 0.000114776 > 1 > 9_S_8_13_10 > 13_R_9_15_12_14 > 9_S_8_13_10 > 13_R_9_15_12_14 > ZINC01727110-984 $$$$ ZINC01727422 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 3.6558 2.5059 3.2126 C 0 0 0 0 0 0 3.5966 4.0316 3.3032 C 0 0 0 0 0 0 4.4850 4.5648 2.3884 O 0 0 0 0 0 0 3.9472 5.8161 2.0004 C 0 0 2 0 0 0 4.3169 6.5945 2.6686 H 0 0 0 0 0 0 2.4564 5.6037 2.1602 C 0 0 2 0 0 0 1.9643 6.4752 2.5928 H 0 0 0 0 0 0 2.3207 4.4517 2.9822 O 0 0 0 0 0 0 1.9522 5.3919 0.7126 C 0 0 1 0 0 0 1.0575 5.9707 0.4764 H 0 0 0 0 0 0 2.9915 5.6778 -0.1699 O 0 0 0 0 0 0 4.1069 6.2114 0.5249 C 0 0 2 0 0 0 4.0189 7.2966 0.4547 H 0 0 0 0 0 0 5.3974 5.7555 -0.1706 C 0 0 0 0 0 0 5.6577 4.5680 -0.3252 O 0 0 0 0 0 0 6.2016 6.6857 -0.6755 N 0 0 0 0 0 0 1.5596 3.9801 0.4627 N 0 0 0 0 0 0 2.3043 2.9536 -0.0808 C 0 0 0 0 0 0 1.6890 1.7998 -0.1604 N 0 0 0 0 0 0 0.4331 2.0653 0.3712 C 0 0 0 0 0 0 0.3377 3.4271 0.7587 C 0 0 0 0 0 0 -0.7520 4.0386 1.3065 N 0 0 0 0 0 0 -1.7647 3.1781 1.4580 C 0 0 0 0 0 0 -1.8143 1.8783 1.1423 N 0 0 0 0 0 0 -0.7294 1.2905 0.5956 C 0 0 0 0 0 0 -0.8046 -0.0066 0.2873 N 0 0 0 0 0 0 3.9453 4.5326 4.7141 C 0 0 0 0 0 0 4.6544 2.1553 3.4730 H 0 0 0 0 0 0 2.9308 2.0627 3.8951 H 0 0 0 0 0 0 3.4276 2.1767 2.2015 H 0 0 0 0 0 0 5.9771 7.6640 -0.6121 H 0 0 0 0 0 0 7.0229 6.3619 -1.1616 H 0 0 0 0 0 0 3.3311 3.0904 -0.4009 H 0 0 0 0 0 0 -2.6661 3.5857 1.8940 H 0 0 0 0 0 0 0.0104 -0.4412 -0.1202 H 0 0 0 0 0 0 -1.6527 -0.5161 0.4687 H 0 0 0 0 0 0 3.8619 5.6166 4.7781 H 0 0 0 0 0 0 3.2611 4.0914 5.4394 H 0 0 0 0 0 0 4.9643 4.2407 4.9689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 34 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 35 1 0 0 0 26 36 1 0 0 0 27 37 1 0 0 0 27 38 1 0 0 0 27 39 1 0 0 0 M END > ZINC01727422 > 4_R_3_12_6_5 > 6_S_8_9_4_7 > 9_R_11_17_6_10 > 12_S_11_14_4_13 > -22.7148 > 7.367e-05 > 1 > 4_R_3_12_6_5 > 6_S_8_9_4_7 > 9_R_11_17_6_10 > 12_S_11_14_4_13 > 4_R_3_12_6_5 > 6_S_8_9_4_7 > 9_R_11_17_6_10 > 12_S_11_14_4_13 > ZINC01727422-985 $$$$ ZINC01728667 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.1115 1.1881 -0.5373 C 0 0 0 0 0 0 1.3299 1.8669 -0.0380 C 0 0 0 0 0 0 2.4289 1.3193 -0.0609 O 0 0 0 0 0 0 1.1509 3.1117 0.4489 N 0 0 0 0 0 0 1.9720 3.5756 0.8043 H 0 0 0 0 0 0 -0.0142 3.8160 0.5132 C 0 0 0 0 0 0 0.0047 5.3413 1.1808 S 0 0 0 0 0 0 -1.1026 3.1326 0.0029 N 0 0 0 0 0 0 -1.0265 1.7985 -0.4909 N 0 0 0 0 0 0 -2.4696 3.7929 -0.0901 C 0 0 2 0 0 0 -2.3155 4.8706 -0.1422 H 0 0 0 0 0 0 -3.4310 3.3591 1.0404 C 0 0 1 0 0 0 -3.5990 4.1930 1.7241 H 0 0 0 0 0 0 -4.6915 2.9975 0.2640 C 0 0 1 0 0 0 -5.3110 3.8818 0.1035 H 0 0 0 0 0 0 -4.1255 2.4885 -1.0646 C 0 0 2 0 0 0 -3.7261 1.4808 -0.9363 H 0 0 0 0 0 0 -3.0617 3.4074 -1.2980 O 0 0 0 0 0 0 -5.1263 2.5328 -2.2288 C 0 0 0 0 0 0 -4.6352 1.7700 -3.3161 O 0 0 0 0 0 0 -5.3891 2.0146 0.9994 O 0 0 0 0 0 0 -2.9896 2.2201 1.7802 O 0 0 0 0 0 0 0.1857 0.1760 -0.9353 H 0 0 0 0 0 0 -6.0766 2.0997 -1.9122 H 0 0 0 0 0 0 -5.3232 3.5601 -2.5375 H 0 0 0 0 0 0 -5.2450 1.8357 -4.0355 H 0 0 0 0 0 0 -4.7610 1.7424 1.6666 H 0 0 0 0 0 0 -2.5836 1.6302 1.1572 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 25 1 0 0 0 20 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 M END > ZINC01728667 > 10_S_18_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 50.2883 > 8.67899e-05 > 1 > 10_S_18_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 10_S_18_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > ZINC01728667-986 $$$$ ZINC01728677 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.3149 0.0831 0.4821 C 0 0 0 0 0 0 0.3666 1.4212 0.4599 N 0 0 0 0 0 0 1.5333 2.0311 0.1745 C 0 0 0 0 0 0 2.6709 1.2390 -0.0897 C 0 0 0 0 0 0 2.4607 -0.1508 -0.0243 C 0 0 0 0 0 0 1.2896 -0.7990 0.2455 N 0 0 0 0 0 0 3.7173 -0.6380 -0.3209 N 0 0 0 0 0 0 4.6070 0.3800 -0.5425 N 0 0 0 0 0 0 3.9886 1.5174 -0.4138 N 0 0 0 0 0 0 4.1370 -2.0371 -0.3364 C 0 0 1 0 0 0 3.2587 -2.6305 -0.5942 H 0 0 0 0 0 0 5.2800 -2.3362 -1.3057 C 0 0 0 0 0 0 6.4555 -2.0326 -0.5693 O 0 0 0 0 0 0 6.2617 -2.3530 0.8078 C 0 0 2 0 0 0 6.7419 -3.3075 1.0310 H 0 0 0 0 0 0 4.7304 -2.5026 0.9935 C 0 0 1 0 0 0 4.5094 -3.5659 1.1014 H 0 0 0 0 0 0 4.1873 -1.8363 2.1259 O 0 0 0 0 0 0 6.9345 -1.2229 1.6060 C 0 0 0 0 0 0 8.3289 -1.3256 1.4096 O 0 0 0 0 0 0 1.5328 3.3691 0.1576 N 0 0 0 0 0 0 -0.6515 -0.3405 0.7146 H 0 0 0 0 0 0 5.2911 -3.3965 -1.5626 H 0 0 0 0 0 0 5.2228 -1.7681 -2.2350 H 0 0 0 0 0 0 4.5186 -2.2437 2.9135 H 0 0 0 0 0 0 6.5760 -0.2424 1.2905 H 0 0 0 0 0 0 6.7309 -1.3175 2.6727 H 0 0 0 0 0 0 8.4680 -1.3039 0.4714 H 0 0 0 0 0 0 0.7119 3.8883 0.4255 H 0 0 0 0 0 0 2.3942 3.8774 0.0160 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC01728677 > 10_S_7_16_12_11 > 14_S_13_16_19_15 > 16_S_18_14_10_17 > -4.05865 > 0.00016069 > 1 > 10_S_7_16_12_11 > 14_S_13_16_19_15 > 16_S_18_14_10_17 > 10_S_7_16_12_11 > 14_S_13_16_19_15 > 16_S_18_14_10_17 > ZINC01728677-987 $$$$ ZINC01728678 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.0505 1.2489 -0.1764 C 0 0 0 0 0 0 1.1049 2.0712 -0.2432 N 0 0 0 0 0 0 0.9128 3.4008 -0.1508 C 0 0 0 0 0 0 -0.4012 3.8894 0.0122 C 0 0 0 0 0 0 -1.4073 2.9071 0.0632 C 0 0 0 0 0 0 -1.2409 1.5545 -0.0182 N 0 0 0 0 0 0 -2.5431 3.6681 0.2253 N 0 0 0 0 0 0 -2.2445 5.0037 0.2644 N 0 0 0 0 0 0 -0.9563 5.1528 0.1443 N 0 0 0 0 0 0 -3.9561 3.1717 0.3233 C 0 0 1 0 0 0 -3.8807 2.0914 0.1861 H 0 0 0 0 0 0 -4.6034 3.5857 1.6454 C 0 0 0 0 0 0 -5.2187 4.9289 1.3016 C 0 0 1 0 0 0 -4.4850 5.7279 1.4130 H 0 0 0 0 0 0 -5.6091 4.7489 -0.1763 C 0 0 2 0 0 0 -6.6187 4.3379 -0.2369 H 0 0 0 0 0 0 -4.7010 3.7710 -0.6936 O 0 0 0 0 0 0 -5.4948 6.0417 -1.0026 C 0 0 0 0 0 0 -6.1947 5.9151 -2.2274 O 0 0 0 0 0 0 -6.3292 5.1881 2.1398 O 0 0 0 0 0 0 1.9986 4.1796 -0.2179 N 0 0 0 0 0 0 0.2759 0.1950 -0.2557 H 0 0 0 0 0 0 -5.3770 2.8527 1.8797 H 0 0 0 0 0 0 -3.8816 3.6146 2.4624 H 0 0 0 0 0 0 -5.9368 6.8711 -0.4488 H 0 0 0 0 0 0 -4.4495 6.2939 -1.1850 H 0 0 0 0 0 0 -6.0359 6.6850 -2.7511 H 0 0 0 0 0 0 -6.0251 5.3213 3.0250 H 0 0 0 0 0 0 2.9058 3.7830 -0.4069 H 0 0 0 0 0 0 1.9088 5.1857 -0.2231 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC01728678 > 10_R_17_7_12_11 > 13_S_20_15_12_14 > 15_R_17_13_18_16 > 15.3998 > 0.00012064 > 1 > 10_R_17_7_12_11 > 13_S_20_15_12_14 > 15_R_17_13_18_16 > 10_R_17_7_12_11 > 13_S_20_15_12_14 > 15_R_17_13_18_16 > ZINC01728678-988 $$$$ ZINC01728774 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -1.3313 3.5465 -3.9767 C 0 0 0 0 0 0 -1.1662 3.4988 -2.4572 C 0 0 0 0 0 0 -2.4272 3.3902 -1.8970 O 0 0 0 0 0 0 -2.4147 2.3033 -0.9851 C 0 0 1 0 0 0 -3.2161 1.6155 -1.2569 H 0 0 0 0 0 0 -1.0494 1.6586 -1.1291 C 0 0 1 0 0 0 -1.0873 0.5952 -1.3669 H 0 0 0 0 0 0 -0.3965 2.3914 -2.1552 O 0 0 0 0 0 0 -0.4048 1.8642 0.2549 C 0 0 2 0 0 0 -0.4167 0.9662 0.8799 H 0 0 0 0 0 0 -1.1002 2.9260 0.8376 O 0 0 0 0 0 0 -2.4803 2.7860 0.4764 C 0 0 2 0 0 0 -3.0012 3.7393 0.5657 H 0 0 0 0 0 0 -3.1762 1.7640 1.3960 C 0 0 0 0 0 0 -4.2175 1.2133 1.0337 O 0 0 0 0 0 0 -2.5650 1.5138 2.5637 N 0 0 0 0 0 0 -2.8824 0.5533 3.4540 O 0 5 0 0 0 0 1.0320 2.2529 0.1513 N 0 0 0 0 0 0 1.6614 3.3843 0.6231 C 0 0 0 0 0 0 2.9465 3.4578 0.3803 N 0 0 0 0 0 0 3.2141 2.2630 -0.2770 C 0 0 0 0 0 0 2.0288 1.4940 -0.4146 C 0 0 0 0 0 0 1.9326 0.2626 -0.9936 N 0 0 0 0 0 0 3.1168 -0.1596 -1.4465 C 0 0 0 0 0 0 4.3036 0.4580 -1.3930 N 0 0 0 0 0 0 4.3841 1.6726 -0.8108 C 0 0 0 0 0 0 5.5796 2.2663 -0.7592 N 0 0 0 0 0 0 -0.4842 4.7576 -1.9104 C 0 0 0 0 0 0 -1.9421 4.4036 -4.2595 H 0 0 0 0 0 0 -0.3547 3.6272 -4.4540 H 0 0 0 0 0 0 -1.8188 2.6348 -4.3222 H 0 0 0 0 0 0 -1.7559 2.0943 2.7424 H 0 0 0 0 0 0 1.1230 4.1610 1.1501 H 0 0 0 0 0 0 3.1128 -1.1320 -1.9180 H 0 0 0 0 0 0 5.6338 3.1648 -0.3030 H 0 0 0 0 0 0 6.3863 1.7957 -1.1309 H 0 0 0 0 0 0 -0.4362 4.7235 -0.8243 H 0 0 0 0 0 0 0.5297 4.8310 -2.3041 H 0 0 0 0 0 0 -1.0485 5.6428 -2.2025 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 18 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 34 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 35 1 0 0 0 27 36 1 0 0 0 28 37 1 0 0 0 28 38 1 0 0 0 28 39 1 0 0 0 M CHG 1 17 -1 M END > ZINC01728774 > 4_S_3_12_6_5 > 6_R_8_9_4_7 > 9_S_11_18_6_10 > 12_S_11_14_4_13 > -0.897718 > 6.26973e-05 > 1 > 4_S_3_12_6_5 > 6_R_8_9_4_7 > 9_S_11_18_6_10 > 12_S_11_14_4_13 > 4_S_3_12_6_5 > 6_R_8_9_4_7 > 9_S_11_18_6_10 > 12_S_11_14_4_13 > ZINC01728774-989 $$$$ ZINC01728891 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 5.3946 0.8496 1.9123 C 0 0 0 0 0 0 3.9026 0.5603 1.9632 C 0 0 0 0 0 0 3.4917 -0.5593 2.2634 O 0 0 0 0 0 0 3.0779 1.5600 1.6451 N 0 0 0 0 0 0 1.6242 1.4664 1.5925 C 0 0 1 0 0 0 1.2635 1.0135 2.5195 H 0 0 0 0 0 0 1.0450 2.9033 1.5874 C 0 0 0 0 0 0 1.9363 3.8453 0.9992 O 0 0 0 0 0 0 1.1358 0.5913 0.3958 C 0 0 1 0 0 0 0.1270 0.8894 0.1079 H 0 0 0 0 0 0 2.0043 0.6639 -0.8644 C 0 0 0 0 0 0 2.8491 -0.4054 -1.2446 C 0 0 0 0 0 0 3.6476 -0.3110 -2.4007 C 0 0 0 0 0 0 3.6067 0.8514 -3.1937 C 0 0 0 0 0 0 2.7654 1.9188 -2.8267 C 0 0 0 0 0 0 1.9676 1.8224 -1.6701 C 0 0 0 0 0 0 4.3662 0.9416 -4.2930 N 0 0 0 0 0 0 1.0004 -0.7234 0.8931 O 0 0 0 0 0 0 5.6452 1.6921 2.5565 H 0 0 0 0 0 0 5.9621 -0.0189 2.2475 H 0 0 0 0 0 0 5.6986 1.0829 0.8917 H 0 0 0 0 0 0 3.4367 2.4582 1.3460 H 0 0 0 0 0 0 0.0725 2.9424 1.0945 H 0 0 0 0 0 0 0.8750 3.2200 2.6177 H 0 0 0 0 0 0 1.5545 4.7100 1.0606 H 0 0 0 0 0 0 2.8979 -1.3053 -0.6493 H 0 0 0 0 0 0 4.2886 -1.1385 -2.6667 H 0 0 0 0 0 0 2.7262 2.8187 -3.4223 H 0 0 0 0 0 0 1.3326 2.6514 -1.3969 H 0 0 0 0 0 0 4.2169 1.6875 -4.9562 H 0 0 0 0 0 0 4.8373 0.1241 -4.6518 H 0 0 0 0 0 0 1.8259 -0.9293 1.3298 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC01728891 > 5_S_4_9_7_6 > 9_R_18_5_11_10 > -25.1877 > 8.85547e-05 > 1 > 5_S_4_9_7_6 > 9_R_18_5_11_10 > 5_S_4_9_7_6 > 9_R_18_5_11_10 > ZINC01728891-990 $$$$ ZINC01729001 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.2767 7.0787 2.8768 C 0 0 0 0 0 0 -1.1139 7.0290 3.9202 N 0 0 0 0 0 0 -1.3823 5.8352 4.4901 C 0 0 0 0 0 0 -0.7712 4.6694 3.9712 C 0 0 0 0 0 0 0.0899 4.8778 2.8626 C 0 0 0 0 0 0 0.3776 6.0778 2.2785 N 0 0 0 0 0 0 0.5658 3.6339 2.5269 N 0 0 0 0 0 0 -0.0198 2.7667 3.4251 C 0 0 0 0 0 0 -0.8122 3.3224 4.3083 N 0 0 0 0 0 0 1.4977 3.3485 1.3980 C 0 0 2 0 0 0 2.2087 4.1764 1.4031 H 0 0 0 0 0 0 0.7451 3.1839 0.0536 C 0 0 1 0 0 0 0.9601 4.0255 -0.6056 H 0 0 0 0 0 0 1.3056 1.8768 -0.4839 C 0 0 1 0 0 0 2.2072 2.0716 -1.0696 H 0 0 0 0 0 0 1.6594 1.1265 0.8033 C 0 0 2 0 0 0 0.7702 0.6858 1.2574 H 0 0 0 0 0 0 2.1583 2.1480 1.6639 O 0 0 0 0 0 0 2.7217 0.0625 0.5354 C 0 0 0 0 0 0 3.9168 0.3642 0.5225 O 0 0 0 0 0 0 2.2360 -1.1537 0.2428 N 0 0 0 0 0 0 2.9097 -2.1780 -0.3112 O 0 5 0 0 0 0 0.3413 1.1854 -1.2820 O 0 0 0 0 0 0 -0.6582 3.0028 0.1547 O 0 0 0 0 0 0 -2.2184 5.8086 5.5313 N 0 0 0 0 0 0 -0.1057 8.0616 2.4616 H 0 0 0 0 0 0 0.1674 1.7015 3.4045 H 0 0 0 0 0 0 1.2450 -1.2725 0.3972 H 0 0 0 0 0 0 0.7383 0.3524 -1.5309 H 0 0 0 0 0 0 -0.7990 2.2544 -0.4256 H 0 0 0 0 0 0 -2.4216 4.9083 5.9405 H 0 0 0 0 0 0 -2.6430 6.6601 5.8552 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 23 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 23 29 1 0 0 0 24 30 1 0 0 0 25 31 1 0 0 0 25 32 1 0 0 0 M CHG 1 22 -1 M END > ZINC01729001 > 10_S_18_7_12_11 > 12_R_24_10_14_13 > 14_S_23_16_12_15 > 16_S_18_19_14_17 > 26.7374 > 6.84597e-05 > 1 > 10_S_18_7_12_11 > 12_R_24_10_14_13 > 14_S_23_16_12_15 > 16_S_18_19_14_17 > 10_S_18_7_12_11 > 12_R_24_10_14_13 > 14_S_23_16_12_15 > 16_S_18_19_14_17 > ZINC01729001-991 $$$$ ZINC01729546 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -1.4964 3.2325 0.7624 C 0 0 0 0 0 0 -2.8825 3.4421 0.9063 C 0 0 0 0 0 0 -3.7844 2.7327 0.0924 C 0 0 0 0 0 0 -3.3136 1.8119 -0.8618 C 0 0 0 0 0 0 -1.9272 1.6042 -1.0066 C 0 0 0 0 0 0 -1.0096 2.3024 -0.1901 C 0 0 0 0 0 0 0.3726 2.0550 -0.4041 N 0 0 0 0 0 0 1.4100 2.2394 0.4326 C 0 0 0 0 0 0 1.3052 2.6710 1.5778 O 0 0 0 0 0 0 2.7949 1.8802 -0.1010 C 0 0 0 0 0 0 2.7918 0.6024 -1.4023 S 0 0 0 0 0 0 4.5631 0.5518 -1.6999 C 0 0 0 0 0 0 5.3563 1.2778 -1.1166 O 0 0 0 0 0 0 4.8999 -0.3778 -2.6444 N 0 0 0 0 0 0 -5.5460 2.9842 0.2969 S 0 0 0 0 0 0 -5.8938 4.3540 -0.0997 O 0 0 0 0 0 0 -6.2504 1.8238 -0.2637 O 0 0 0 0 0 0 -5.7552 2.8928 1.9810 N 0 0 0 0 0 0 -0.8251 3.8017 1.3888 H 0 0 0 0 0 0 -3.2609 4.1475 1.6319 H 0 0 0 0 0 0 -4.0192 1.2731 -1.4778 H 0 0 0 0 0 0 -1.5786 0.8964 -1.7448 H 0 0 0 0 0 0 0.6181 1.6110 -1.2761 H 0 0 0 0 0 0 3.2588 2.7892 -0.4854 H 0 0 0 0 0 0 3.4113 1.5372 0.7312 H 0 0 0 0 0 0 4.1684 -0.9314 -3.0588 H 0 0 0 0 0 0 5.8787 -0.4706 -2.8666 H 0 0 0 0 0 0 -6.6710 3.2747 2.2064 H 0 0 0 0 0 0 -5.6931 1.9177 2.2643 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC01729546 > -68.8202 > 7.7433e-05 > 1 > ZINC01729546-992 $$$$ ZINC01730497 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.6047 2.8539 0.9580 C 0 0 0 0 0 0 6.3331 2.0296 0.1821 N 0 0 0 0 0 0 5.5064 1.0288 -0.1096 C 0 0 0 0 0 0 5.6249 -0.1728 -0.8629 C 0 0 0 0 0 0 4.6208 -1.0659 -0.9884 N 0 0 0 0 0 0 3.4564 -0.7698 -0.3662 C 0 0 0 0 0 0 3.2133 0.4227 0.3651 N 0 0 0 0 0 0 4.2571 1.2927 0.5095 C 0 0 0 0 0 0 4.3455 2.4363 1.1782 N 0 0 0 0 0 0 1.9287 0.7173 1.0951 C 0 0 1 0 0 0 2.1964 0.6653 2.1529 H 0 0 0 0 0 0 1.2934 2.0596 0.6709 C 0 0 1 0 0 0 1.8306 2.4938 -0.1737 H 0 0 0 0 0 0 -0.1269 1.6545 0.2810 C 0 0 1 0 0 0 -0.5437 2.3018 -0.4922 H 0 0 0 0 0 0 0.0227 0.2019 -0.1709 C 0 0 2 0 0 0 -0.9133 -0.3471 -0.0542 H 0 0 0 0 0 0 1.0006 -0.2745 0.7588 O 0 0 0 0 0 0 0.4984 0.0820 -1.6361 C 0 0 0 0 0 0 0.4734 -1.2716 -2.0464 O 0 0 0 0 0 0 -0.9811 1.6832 1.4220 O 0 0 0 0 0 0 1.1591 2.9772 1.7304 O 0 0 0 0 0 0 6.7729 -0.4793 -1.4820 N 0 0 0 0 0 0 5.9972 3.7761 1.3715 H 0 0 0 0 0 0 2.6663 -1.5046 -0.4448 H 0 0 0 0 0 0 -0.1823 0.6348 -2.2848 H 0 0 0 0 0 0 1.4880 0.5111 -1.7894 H 0 0 0 0 0 0 0.7557 -1.3299 -2.9474 H 0 0 0 0 0 0 -0.7763 0.9046 1.9271 H 0 0 0 0 0 0 0.2548 2.8535 2.0135 H 0 0 0 0 0 0 6.9076 -1.3914 -1.8892 H 0 0 0 0 0 0 7.5900 0.0933 -1.3219 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 23 32 1 0 0 0 M END > ZINC01730497 > 10_R_18_7_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 30.8903 > 0.000167843 > 1 > 10_R_18_7_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 10_R_18_7_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > ZINC01730497-993 $$$$ ZINC01732875 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.0700 1.0030 0.0714 C 0 0 0 0 0 0 -0.6218 1.5329 1.3255 C 0 0 0 0 0 0 -0.6991 2.7501 1.4855 O 0 0 0 0 0 0 -1.1141 0.6481 2.2214 N 0 0 0 0 0 0 -1.1568 -0.8002 2.0145 C 0 0 0 0 0 0 -2.2224 -1.3100 2.9876 C 0 0 2 0 0 0 -3.2010 -1.2096 2.5136 H 0 0 0 0 0 0 -2.1463 -0.3179 4.1441 C 0 0 0 0 0 0 -1.7948 1.0195 3.4745 C 0 0 1 0 0 0 -2.7276 1.5283 3.2211 H 0 0 0 0 0 0 -0.9327 1.9036 4.4052 C 0 0 0 0 0 0 -1.2102 3.2631 4.1589 O 0 0 0 0 0 0 -2.0495 -2.7029 3.3782 N 0 0 0 0 0 0 -2.9214 -3.7605 3.1951 C 0 0 0 0 0 0 -2.2017 -4.8250 3.7685 C 0 0 0 0 0 0 -2.8526 -6.0769 3.7332 C 0 0 0 0 0 0 -4.0742 -6.1587 3.1716 N 0 0 0 0 0 0 -4.6391 -5.0566 2.6619 C 0 0 0 0 0 0 -4.1555 -3.8114 2.6170 N 0 0 0 0 0 0 -2.3312 -7.2062 4.2258 N 0 0 0 0 0 0 -0.9799 -4.3817 4.2488 N 0 0 0 0 0 0 -0.9025 -3.1054 4.0065 N 0 0 0 0 0 0 0.8295 0.2641 0.3263 H 0 0 0 0 0 0 0.5618 1.8183 -0.4599 H 0 0 0 0 0 0 -0.6554 0.5515 -0.6047 H 0 0 0 0 0 0 -1.4139 -1.0759 0.9909 H 0 0 0 0 0 0 -0.1702 -1.2095 2.2379 H 0 0 0 0 0 0 -1.3540 -0.6051 4.8376 H 0 0 0 0 0 0 -3.0750 -0.2662 4.7137 H 0 0 0 0 0 0 -1.1813 1.7174 5.4510 H 0 0 0 0 0 0 0.1333 1.6998 4.2918 H 0 0 0 0 0 0 -1.0316 3.4262 3.2336 H 0 0 0 0 0 0 -5.6187 -5.1943 2.2267 H 0 0 0 0 0 0 -1.4299 -7.2024 4.6822 H 0 0 0 0 0 0 -2.8486 -8.0708 4.2009 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 13 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 M END > ZINC01732875 > 6_S_13_5_8_7 > 9_S_4_11_8_10 > -15.1548 > 9.29844e-05 > 1 > 6_S_13_5_8_7 > 9_S_4_11_8_10 > 6_S_13_5_8_7 > 9_S_4_11_8_10 > ZINC01732875-994 $$$$ ZINC01732884 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -5.2137 -2.0008 3.0162 C 0 0 0 0 0 0 -5.4504 -2.0573 1.5085 C 0 0 0 0 0 0 -6.5913 -2.2679 1.0997 O 0 0 0 0 0 0 -4.3983 -1.8888 0.6763 N 0 0 0 0 0 0 -3.0509 -1.5227 1.1146 C 0 0 0 0 0 0 -2.3716 -0.9461 -0.1262 C 0 0 2 0 0 0 -2.6317 0.1124 -0.2017 H 0 0 0 0 0 0 -3.0468 -1.6788 -1.2808 C 0 0 0 0 0 0 -4.4869 -1.9061 -0.7948 C 0 0 1 0 0 0 -5.0900 -1.0523 -1.1119 H 0 0 0 0 0 0 -5.0712 -3.2209 -1.3616 C 0 0 0 0 0 0 -6.4623 -3.0881 -1.5392 O 0 0 0 0 0 0 -0.9204 -1.0669 -0.0973 N 0 0 0 0 0 0 -0.1616 -2.2204 -0.1525 C 0 0 0 0 0 0 1.1323 -2.0508 -0.0877 N 0 0 0 0 0 0 1.2707 -0.6747 0.0317 C 0 0 0 0 0 0 -0.0000 -0.0401 0.0347 C 0 0 0 0 0 0 -0.2351 1.2986 0.1479 N 0 0 0 0 0 0 0.9063 1.9863 0.2537 C 0 0 0 0 0 0 2.1614 1.5227 0.2620 N 0 0 0 0 0 0 2.3790 0.1962 0.1529 C 0 0 0 0 0 0 3.6424 -0.2353 0.1674 N 0 0 0 0 0 0 -4.9812 -0.9831 3.3289 H 0 0 0 0 0 0 -6.1094 -2.3191 3.5502 H 0 0 0 0 0 0 -4.3970 -2.6599 3.3097 H 0 0 0 0 0 0 -2.5448 -2.4189 1.4757 H 0 0 0 0 0 0 -3.0518 -0.7870 1.9206 H 0 0 0 0 0 0 -3.0100 -1.1114 -2.2120 H 0 0 0 0 0 0 -2.5635 -2.6379 -1.4667 H 0 0 0 0 0 0 -4.6505 -3.4357 -2.3451 H 0 0 0 0 0 0 -4.8446 -4.0775 -0.7249 H 0 0 0 0 0 0 -6.8361 -2.8497 -0.6915 H 0 0 0 0 0 0 -0.5978 -3.2057 -0.2399 H 0 0 0 0 0 0 0.8032 3.0594 0.3441 H 0 0 0 0 0 0 3.8127 -1.2265 0.0826 H 0 0 0 0 0 0 4.3935 0.4298 0.2522 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 13 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC01732884 > 6_S_13_5_8_7 > 9_S_4_11_8_10 > -2.12073 > 0.000186367 > 1 > 6_S_13_5_8_7 > 9_S_4_11_8_10 > 6_S_13_5_8_7 > 9_S_4_11_8_10 > ZINC01732884-995 $$$$ ZINC01736614 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -0.7378 5.7284 -1.0566 C 0 0 0 0 0 0 -2.4712 5.2400 -0.8472 S 0 0 0 0 0 0 -2.4693 3.4979 -0.5787 C 0 0 0 0 0 0 -1.2768 2.8960 -0.6173 N 0 0 0 0 0 0 -1.3285 1.5858 -0.4067 C 0 0 0 0 0 0 -2.5068 0.8483 -0.1666 C 0 0 0 0 0 0 -3.7037 1.6372 -0.1610 C 0 0 0 0 0 0 -3.6694 2.9612 -0.3687 N 0 0 0 0 0 0 -4.8939 1.0317 0.0554 N 0 0 0 0 0 0 -4.8972 -0.2961 0.2595 C 0 0 0 0 0 0 -3.6991 -1.0781 0.2553 C 0 0 0 0 0 0 -2.4994 -0.4907 0.0378 N 0 0 0 0 0 0 -3.6706 -2.5824 0.4854 C 0 0 0 0 0 0 -4.6749 -3.2881 0.5315 O 0 0 0 0 0 0 -2.4606 -3.1111 0.6522 N 0 0 0 0 0 0 -6.1242 -0.7957 0.4697 N 0 0 0 0 0 0 -0.1402 0.9670 -0.4431 N 0 0 0 0 0 0 -0.1635 5.4703 -0.1668 H 0 0 0 0 0 0 -0.3013 5.2132 -1.9123 H 0 0 0 0 0 0 -0.6647 6.8028 -1.2207 H 0 0 0 0 0 0 -1.6807 -2.4732 0.5994 H 0 0 0 0 0 0 -2.3624 -4.0984 0.8145 H 0 0 0 0 0 0 -6.2596 -1.7986 0.5571 H 0 0 0 0 0 0 -6.9463 -0.2154 0.3939 H 0 0 0 0 0 0 -0.1286 -0.0407 -0.4739 H 0 0 0 0 0 0 0.6656 1.4597 -0.7941 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 21 1 0 0 0 15 22 1 0 0 0 16 23 1 0 0 0 16 24 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 M END > ZINC01736614 > -15.8099 > 6.96357e-05 > 1 > ZINC01736614-996 $$$$ ZINC01740210 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.7046 4.4780 -1.0384 C 0 0 0 0 0 0 -0.9295 4.0852 -1.1462 S 0 0 0 0 0 0 -0.2764 5.1368 -1.9334 O 0 0 0 0 0 0 -0.8052 2.6796 -1.5564 O 0 0 0 0 0 0 -0.3611 4.2318 0.5890 C 0 0 0 0 0 0 1.1643 4.0855 0.6998 C 0 0 2 0 0 0 1.6492 4.9120 0.1763 H 0 0 0 0 0 0 1.7750 2.7639 0.2034 C 0 0 1 0 0 0 2.0461 2.8242 -0.8529 H 0 0 0 0 0 0 2.9927 2.5457 1.1041 C 0 0 2 0 0 0 2.9630 1.5533 1.5589 H 0 0 0 0 0 0 2.8470 3.6508 2.1678 C 0 0 1 0 0 0 3.5834 4.4506 2.0777 H 0 0 0 0 0 0 1.5493 4.1521 2.0635 O 0 0 0 0 0 0 3.0550 3.0853 3.5342 N 0 0 0 0 0 0 4.1553 2.3829 3.9625 C 0 0 0 0 0 0 3.8526 2.1606 5.3175 C 0 0 0 0 0 0 4.8237 1.4357 6.0404 C 0 0 0 0 0 0 5.9362 1.0257 5.4008 N 0 0 0 0 0 0 6.0951 1.3144 4.1034 C 0 0 0 0 0 0 5.2757 1.9858 3.2858 N 0 0 0 0 0 0 4.7160 1.1259 7.3372 N 0 0 0 0 0 0 2.6298 2.7320 5.6343 N 0 0 0 0 0 0 2.1679 3.2983 4.5538 N 0 0 0 0 0 0 4.1874 2.7007 0.3647 O 0 0 0 0 0 0 0.8578 1.6983 0.3660 O 0 0 0 0 0 0 -2.8301 5.4933 -0.6684 H 0 0 0 0 0 0 -3.1249 4.4040 -2.0401 H 0 0 0 0 0 0 -3.1971 3.7614 -0.3845 H 0 0 0 0 0 0 -0.8590 3.4671 1.1827 H 0 0 0 0 0 0 -0.6624 5.2057 0.9655 H 0 0 0 0 0 0 7.0115 0.9555 3.6568 H 0 0 0 0 0 0 3.8913 1.3835 7.8611 H 0 0 0 0 0 0 5.4240 0.5796 7.8021 H 0 0 0 0 0 0 4.9014 2.4189 0.9249 H 0 0 0 0 0 0 0.2563 1.7380 -0.3761 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 25 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 24 2 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 M END > ZINC01740210 > 6_S_14_5_8_7 > 8_R_26_6_10_9 > 10_R_25_12_8_11 > 12_R_14_15_10_13 > -58.6191 > 0.000125899 > 1 > 6_S_14_5_8_7 > 8_R_26_6_10_9 > 10_R_25_12_8_11 > 12_R_14_15_10_13 > 6_S_14_5_8_7 > 8_R_26_6_10_9 > 10_R_25_12_8_11 > 12_R_14_15_10_13 > ZINC01740210-997 $$$$ ZINC01747397 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 3.8055 1.5883 -0.0112 C 0 0 0 0 0 0 4.9653 0.5825 -0.0754 C 0 0 0 0 0 0 6.3466 1.2637 -0.0332 C 0 0 0 0 0 0 7.5165 0.2773 -0.0968 C 0 0 0 0 0 0 7.3227 -0.9359 -0.1702 O 0 0 0 0 0 0 8.7468 0.8050 -0.0674 N 0 0 0 0 0 0 9.8675 -0.0209 -0.1066 N 0 0 0 0 0 0 2.4328 0.9030 -0.0530 C 0 0 0 0 0 0 1.2769 1.9102 0.0109 C 0 0 0 0 0 0 -0.0148 1.2456 -0.0296 N 0 0 0 0 0 0 -1.2370 1.8834 0.0100 C 0 0 0 0 0 0 -2.3950 0.8890 -0.0489 C 0 0 0 0 0 0 -2.1927 -0.3257 -0.1225 O 0 0 0 0 0 0 -3.6232 1.4319 -0.0150 N 0 0 0 0 0 0 -4.4098 0.8089 -0.0519 H 0 0 0 0 0 0 -3.8848 2.7479 0.0647 C 0 0 0 0 0 0 -5.0250 3.1911 0.0925 O 0 0 0 0 0 0 -2.7912 3.5453 0.1118 N 0 0 0 0 0 0 -2.9505 4.5418 0.1722 H 0 0 0 0 0 0 -1.4518 3.1679 0.0878 N 0 0 0 0 0 0 3.8855 2.2901 -0.8427 H 0 0 0 0 0 0 3.8870 2.1803 0.9016 H 0 0 0 0 0 0 4.8834 -0.1219 0.7543 H 0 0 0 0 0 0 4.8822 -0.0121 -0.9870 H 0 0 0 0 0 0 6.4385 1.9597 -0.8674 H 0 0 0 0 0 0 6.4400 1.8477 0.8829 H 0 0 0 0 0 0 8.8845 1.8028 0.0053 H 0 0 0 0 0 0 9.5959 -0.9224 0.2887 H 0 0 0 0 0 0 10.1156 -0.1941 -1.0791 H 0 0 0 0 0 0 2.3559 0.2023 0.7800 H 0 0 0 0 0 0 2.3545 0.3115 -0.9668 H 0 0 0 0 0 0 1.3422 2.6114 -0.8234 H 0 0 0 0 0 0 1.3436 2.5020 0.9259 H 0 0 0 0 0 0 -0.0329 0.2337 -0.0901 H 0 0 0 0 0 0 1 2 1 0 0 0 1 8 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 M END > ZINC01747397 > -18.5165 > 7.73545e-05 > 1 > ZINC01747397-998 $$$$ ZINC01747719 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -0.4352 0.7257 0.0283 C 0 0 0 0 0 0 -0.9277 1.3958 -1.2456 C 0 0 0 0 0 0 -1.7233 2.4978 -1.2487 C 0 0 0 0 0 0 -2.1533 3.0821 -2.4467 N 0 0 0 0 0 0 -0.6976 1.0457 -4.5036 H 0 0 0 0 0 0 -1.7912 2.5696 -3.5734 C 0 0 0 0 0 0 -0.9778 1.4423 -3.6242 N 0 0 0 0 0 0 -0.5141 0.8104 -2.5274 C 0 0 0 0 0 0 0.2019 -0.1826 -2.6480 O 0 0 0 0 0 0 -2.1571 3.0647 -4.8030 N 0 0 0 0 0 0 -2.2032 3.1749 0.0232 C 0 0 0 0 0 0 -1.7107 2.5048 1.2971 C 0 0 0 0 0 0 -0.9152 1.4028 1.3002 C 0 0 0 0 0 0 -0.4851 0.8185 2.4982 N 0 0 0 0 0 0 -1.9408 2.8549 4.5551 H 0 0 0 0 0 0 -0.8472 1.3310 3.6249 C 0 0 0 0 0 0 -1.6606 2.4583 3.6757 N 0 0 0 0 0 0 -2.1244 3.0902 2.5789 C 0 0 0 0 0 0 -2.8403 4.0832 2.6995 O 0 0 0 0 0 0 -0.4813 0.8359 4.8545 N 0 0 0 0 0 0 -0.7672 -0.3133 0.0326 H 0 0 0 0 0 0 0.6554 0.7136 0.0227 H 0 0 0 0 0 0 -2.7470 3.8812 -4.8772 H 0 0 0 0 0 0 -1.8922 2.6892 -5.6994 H 0 0 0 0 0 0 -1.8713 4.2139 0.0189 H 0 0 0 0 0 0 -3.2938 3.1870 0.0288 H 0 0 0 0 0 0 0.1086 0.0194 4.9287 H 0 0 0 0 0 0 -0.7462 1.2114 5.7509 H 0 0 0 0 0 0 1 13 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 5 7 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 M END > ZINC01747719 > -71.9482 > 0.000202963 > 1 > ZINC01747719-999 $$$$ ZINC01751787 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.9375 2.0558 -3.6514 C 0 0 0 0 0 0 -1.0970 3.0165 -3.0571 C 0 0 0 0 0 0 -0.4908 2.7511 -1.8143 C 0 0 0 0 0 0 -0.7242 1.5234 -1.1586 C 0 0 0 0 0 0 -1.5689 0.5633 -1.7564 C 0 0 0 0 0 0 -2.1738 0.8300 -2.9999 C 0 0 0 0 0 0 -0.0592 1.2350 0.1762 C 0 0 0 0 0 0 -0.9025 2.1236 1.5487 S 0 0 0 0 0 0 -0.6285 3.5605 1.4179 O 0 0 0 0 0 0 -2.2808 1.6264 1.6483 O 0 0 0 0 0 0 -0.0994 1.5662 2.9486 N 0 0 2 0 0 0 1.3150 1.8831 3.1356 C 0 0 2 0 0 0 1.6935 2.4749 2.2997 H 0 0 0 0 0 0 2.0769 0.5585 3.2733 C 0 0 2 0 0 0 1.6536 -0.0436 4.0803 H 0 0 0 0 0 0 3.5489 0.8412 3.5661 C 0 0 1 0 0 0 3.9995 1.4105 2.7500 H 0 0 0 0 0 0 3.6223 1.6579 4.8650 C 0 0 0 0 0 0 2.8766 2.8590 4.6915 O 0 0 0 0 0 0 1.5110 2.6970 4.4404 C 0 0 1 0 0 0 1.0361 2.2119 5.2967 H 0 0 0 0 0 0 0.9190 3.9600 4.2878 O 0 0 0 0 0 0 4.2106 -0.4058 3.6865 O 0 0 0 0 0 0 2.0307 -0.1878 2.0752 O 0 0 0 0 0 0 -2.4058 2.2619 -4.6027 H 0 0 0 0 0 0 -0.9217 3.9612 -3.5508 H 0 0 0 0 0 0 0.1421 3.5017 -1.3613 H 0 0 0 0 0 0 -1.7668 -0.3782 -1.2646 H 0 0 0 0 0 0 -2.8244 0.0956 -3.4517 H 0 0 0 0 0 0 -0.0793 0.1712 0.4001 H 0 0 0 0 0 0 0.9811 1.5496 0.1554 H 0 0 0 0 0 0 -0.3274 0.5909 3.1201 H 0 0 0 0 0 0 4.6558 1.9160 5.0971 H 0 0 0 0 0 0 3.2318 1.0946 5.7144 H 0 0 0 0 0 0 0.9727 4.4161 5.1119 H 0 0 0 0 0 0 5.1294 -0.2435 3.8507 H 0 0 0 0 0 0 2.7392 -0.8181 2.1699 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC01751787 > 12_R_11_20_14_13 > 14_R_24_16_12_15 > 16_R_23_14_18_17 > 20_R_19_22_12_21 > -29.6579 > 8.06879e-05 > 1 > 11_S_8_12_32 > 12_R_11_20_14_13 > 14_R_24_16_12_15 > 16_R_23_14_18_17 > 20_R_19_22_12_21 > 11_S_8_12_32 > 12_R_11_20_14_13 > 14_R_24_16_12_15 > 16_R_23_14_18_17 > 20_R_19_22_12_21 > ZINC01751787-1000 $$$$ ZINC01755094 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 5.2317 1.4466 3.2521 C 0 0 0 0 0 0 4.6689 0.8633 2.0872 O 0 0 0 0 0 0 3.9696 1.7669 1.2968 C 0 0 2 0 0 0 3.1923 2.2475 1.8936 H 0 0 0 0 0 0 3.4044 1.0105 0.0803 C 0 0 2 0 0 0 3.8819 0.0283 0.0516 H 0 0 0 0 0 0 3.8946 1.8501 -1.0910 C 0 0 1 0 0 0 3.2223 2.6879 -1.2804 H 0 0 0 0 0 0 5.2162 2.3862 -0.5408 C 0 0 2 0 0 0 5.9640 1.5914 -0.4940 H 0 0 0 0 0 0 4.8064 2.7526 0.7717 O 0 0 0 0 0 0 5.7495 3.6170 -1.2915 C 0 0 0 0 0 0 7.0910 3.8741 -0.9200 O 0 0 0 0 0 0 4.0176 1.0823 -2.2739 O 0 0 0 0 0 0 1.9611 0.8332 0.0928 N 0 0 0 0 0 0 0.9881 1.8067 0.2037 C 0 0 0 0 0 0 -0.2445 1.3751 0.1857 N 0 0 0 0 0 0 -0.1025 0.0021 0.0320 C 0 0 0 0 0 0 1.2701 -0.3573 -0.0319 C 0 0 0 0 0 0 1.7707 -1.6168 -0.1824 N 0 0 0 0 0 0 0.7915 -2.5228 -0.2653 C 0 0 0 0 0 0 -0.5316 -2.3279 -0.2186 N 0 0 0 0 0 0 -1.0123 -1.0765 -0.0715 C 0 0 0 0 0 0 -2.3370 -0.9145 -0.0305 N 0 0 0 0 0 0 5.9603 2.2185 2.9998 H 0 0 0 0 0 0 4.4630 1.8857 3.8891 H 0 0 0 0 0 0 5.7475 0.6799 3.8301 H 0 0 0 0 0 0 5.7270 3.4289 -2.3661 H 0 0 0 0 0 0 5.1255 4.4911 -1.1025 H 0 0 0 0 0 0 7.3923 4.6474 -1.3720 H 0 0 0 0 0 0 4.4312 0.2577 -2.0588 H 0 0 0 0 0 0 1.2152 2.8597 0.3010 H 0 0 0 0 0 0 1.1094 -3.5497 -0.3853 H 0 0 0 0 0 0 -2.7038 0.0200 0.0727 H 0 0 0 0 0 0 -2.9379 -1.7180 -0.1137 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 15 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 14 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC01755094 > 3_S_11_2_5_4 > 5_S_15_3_7_6 > 7_S_14_9_5_8 > 9_R_11_7_12_10 > 9.7626 > 6.54127e-05 > 1 > 3_S_11_2_5_4 > 5_S_15_3_7_6 > 7_S_14_9_5_8 > 9_R_11_7_12_10 > 3_S_11_2_5_4 > 5_S_15_3_7_6 > 7_S_14_9_5_8 > 9_R_11_7_12_10 > ZINC01755094-1001 $$$$ ZINC01755805 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.7648 -4.1849 2.5147 C 0 0 0 0 0 0 -2.7154 -2.8076 2.7874 C 0 0 0 0 0 0 -1.5578 -2.0688 2.4796 C 0 0 0 0 0 0 -0.4278 -2.6903 1.8926 C 0 0 0 0 0 0 -0.4866 -4.0873 1.6188 C 0 0 0 0 0 0 -1.6528 -4.8191 1.9322 C 0 0 0 0 0 0 0.6247 -4.8205 1.0195 C 0 0 0 0 0 0 1.5037 -5.4060 0.5449 N 0 0 0 0 0 0 0.6828 -1.9690 1.6044 N 0 0 0 0 0 0 0.7597 -0.5273 1.5862 C 0 0 1 0 0 0 0.4965 -0.1535 2.5780 H 0 0 0 0 0 0 2.2290 -0.1661 1.2436 C 0 0 2 0 0 0 2.8514 -0.4298 2.1008 H 0 0 0 0 0 0 2.3744 1.3366 0.9622 C 0 0 2 0 0 0 2.2743 1.8946 1.8952 H 0 0 0 0 0 0 1.3216 1.8089 -0.0397 C 0 0 1 0 0 0 1.4732 1.3248 -1.0070 H 0 0 0 0 0 0 -0.0644 1.4296 0.4968 C 0 0 0 0 0 0 -0.1129 0.0158 0.6363 O 0 0 0 0 0 0 1.4642 3.2105 -0.1933 O 0 0 0 0 0 0 3.6433 1.5958 0.3880 O 0 0 0 0 0 0 2.7182 -0.8956 0.1350 O 0 0 0 0 0 0 -3.6534 -4.7537 2.7496 H 0 0 0 0 0 0 -3.5673 -2.3130 3.2310 H 0 0 0 0 0 0 -1.5618 -1.0117 2.6956 H 0 0 0 0 0 0 -1.6964 -5.8790 1.7239 H 0 0 0 0 0 0 1.3660 -2.3716 0.9651 H 0 0 0 0 0 0 -0.8421 1.7384 -0.2020 H 0 0 0 0 0 0 -0.2750 1.9135 1.4521 H 0 0 0 0 0 0 0.8504 3.4977 -0.8543 H 0 0 0 0 0 0 3.5751 2.4846 0.0560 H 0 0 0 0 0 0 3.4556 -0.3731 -0.1658 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 3 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC01755805 > 10_R_19_9_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_R_20_14_18_17 > 26.4669 > 0.000123401 > 1 > 10_R_19_9_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_R_20_14_18_17 > 10_R_19_9_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_R_20_14_18_17 > ZINC01755805-1002 $$$$ ZINC01758409 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.3594 5.4873 0.4459 C 0 0 0 0 0 0 -2.3810 3.9642 0.2348 C 0 0 0 0 0 0 -0.9791 3.4406 -0.1247 C 0 0 2 0 0 0 -0.2941 3.7468 0.6675 H 0 0 0 0 0 0 -0.5096 4.0809 -1.4481 C 0 0 0 0 0 0 -0.7562 5.5854 -1.5048 C 0 0 0 0 0 0 -1.5988 6.2239 -0.6472 C 0 0 0 0 0 0 -1.8240 7.6027 -0.7364 N 0 0 0 0 0 0 -1.2256 8.2878 -1.6513 C 0 0 0 0 0 0 -0.3520 7.6842 -2.5507 N 0 0 0 0 0 0 0.1135 8.2225 -3.2598 H 0 0 0 0 0 0 -0.0667 6.3665 -2.5407 C 0 0 0 0 0 0 0.7247 5.9020 -3.3596 O 0 0 0 0 0 0 -1.3793 9.6427 -1.8291 N 0 0 0 0 0 0 -0.9575 1.9086 -0.2167 C 0 0 0 0 0 0 -1.7416 1.3180 -0.9587 O 0 0 0 0 0 0 -0.0627 1.2622 0.5417 N 0 0 0 0 0 0 0.0215 -0.1278 0.5030 N 0 0 0 0 0 0 -3.3794 5.8697 0.5037 H 0 0 0 0 0 0 -1.8836 5.7217 1.3987 H 0 0 0 0 0 0 -3.0788 3.7189 -0.5682 H 0 0 0 0 0 0 -2.7615 3.4710 1.1304 H 0 0 0 0 0 0 0.5539 3.8833 -1.5917 H 0 0 0 0 0 0 -1.0244 3.6295 -2.2983 H 0 0 0 0 0 0 -0.9361 10.2041 -2.5387 H 0 0 0 0 0 0 -1.9955 10.1776 -1.2338 H 0 0 0 0 0 0 0.5805 1.7701 1.1313 H 0 0 0 0 0 0 -0.6704 -0.5162 1.1416 H 0 0 0 0 0 0 -0.2524 -0.4243 -0.4347 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 15 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 24 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC01758409 > 3_R_15_5_2_4 > -24.0603 > 8.79356e-05 > 1 > 3_R_15_5_2_4 > 3_R_15_5_2_4 > ZINC01758409-1003 $$$$ ZINC01760050 3D Structure written by MMmdl. 33 32 0 0 1 0 999 V2000 0.0802 -0.1539 9.5560 C 0 0 0 0 0 0 -0.5733 0.2241 8.2346 C 0 0 0 0 0 0 -1.4279 -0.5021 7.7351 O 0 0 0 0 0 0 -0.1700 1.3593 7.6621 N 0 0 0 0 0 0 -0.7153 1.9063 6.4235 C 0 0 2 0 0 0 -1.8041 1.8189 6.4374 H 0 0 0 0 0 0 -0.1258 1.1969 5.1848 C 0 0 0 0 0 0 -0.7142 1.6797 3.8416 C 0 0 1 0 0 0 -0.6219 2.7648 3.7634 H 0 0 0 0 0 0 -0.0378 1.0344 2.6077 C 0 0 1 0 0 0 -0.2640 -0.0328 2.5805 H 0 0 0 0 0 0 -0.4299 1.7183 1.2734 C 0 0 2 0 0 0 -1.4746 2.0358 1.3007 H 0 0 0 0 0 0 -0.2179 0.8332 0.0344 C 0 0 0 0 0 0 -0.3818 1.6426 -1.1232 O 0 0 0 0 0 0 0.3967 2.8509 1.0457 O 0 0 0 0 0 0 1.3571 1.2049 2.6879 O 0 0 0 0 0 0 -2.0879 1.3365 3.8271 O 0 0 0 0 0 0 -0.4383 3.3793 6.4082 N 0 3 0 0 0 0 -1.3376 4.1344 6.0623 O 0 0 0 0 0 0 0.6757 3.7449 6.7738 O 0 5 0 0 0 0 -0.1051 0.6119 10.3091 H 0 0 0 0 0 0 -0.3263 -1.0967 9.9237 H 0 0 0 0 0 0 1.1564 -0.2739 9.4318 H 0 0 0 0 0 0 0.5279 1.9353 8.1117 H 0 0 0 0 0 0 -0.2583 0.1183 5.2708 H 0 0 0 0 0 0 0.9521 1.3638 5.1887 H 0 0 0 0 0 0 -0.9316 0.0080 0.0241 H 0 0 0 0 0 0 0.7837 0.3985 0.0338 H 0 0 0 0 0 0 -0.2694 1.1011 -1.8923 H 0 0 0 0 0 0 0.2792 3.0119 0.1108 H 0 0 0 0 0 0 1.4838 2.0204 2.1978 H 0 0 0 0 0 0 -2.1832 0.4095 3.9951 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 19 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC01760050 > 5_S_19_4_7_6 > 8_S_18_10_7_9 > 10_S_17_12_8_11 > 12_S_16_10_14_13 > -28.7149 > 0.00011131 > 1 > 5_S_19_4_7_6 > 8_S_18_10_7_9 > 10_S_17_12_8_11 > 12_S_16_10_14_13 > 5_S_19_4_7_6 > 8_S_18_10_7_9 > 10_S_17_12_8_11 > 12_S_16_10_14_13 > ZINC01760050-1004 $$$$ ZINC01761041 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 1.6598 3.3390 2.4563 C 0 0 0 0 0 0 2.4619 2.2742 2.9310 C 0 0 0 0 0 0 3.1179 2.0397 4.2432 C 0 0 0 0 0 0 3.0416 2.8311 5.1772 O 0 0 0 0 0 0 3.7980 0.8752 4.2895 N 0 0 0 0 0 0 4.2836 0.6013 5.1299 H 0 0 0 0 0 0 3.8708 -0.0336 3.1708 N 0 0 0 0 0 0 3.2929 0.2211 2.0787 N 0 0 0 0 0 0 2.5629 1.3916 1.9198 C 0 0 0 0 0 0 1.8497 1.8889 0.8518 N 0 0 0 0 0 0 1.2837 3.0928 1.1947 N 0 0 0 0 0 0 1.6449 1.2763 -0.5056 C 0 0 1 0 0 0 2.5270 0.6532 -0.6579 H 0 0 0 0 0 0 0.3129 0.5063 -0.5923 C 0 0 2 0 0 0 0.4131 -0.2697 -1.3527 H 0 0 0 0 0 0 -0.6513 1.5897 -1.0491 C 0 0 2 0 0 0 -1.4915 1.1781 -1.6107 H 0 0 0 0 0 0 0.2441 2.4732 -1.9355 C 0 0 2 0 0 0 0.2310 2.0482 -2.9410 H 0 0 0 0 0 0 1.5723 2.3212 -1.4314 O 0 0 0 0 0 0 -0.1271 3.9627 -1.9999 C 0 0 0 0 0 0 0.6203 4.5620 -3.0382 O 0 0 0 0 0 0 -1.1611 2.2752 0.0897 O 0 0 0 0 0 0 -0.1677 -0.0273 0.6266 O 0 0 0 0 0 0 1.3427 4.2411 2.9602 H 0 0 0 0 0 0 -1.1896 4.0829 -2.2152 H 0 0 0 0 0 0 0.0740 4.4640 -1.0522 H 0 0 0 0 0 0 1.5354 4.4175 -2.8391 H 0 0 0 0 0 0 -0.4096 2.7026 0.5110 H 0 0 0 0 0 0 -0.7831 0.6356 0.9358 H 0 0 0 0 0 0 1 11 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 23 29 1 0 0 0 24 30 1 0 0 0 M END > ZINC01761041 > 12_R_20_10_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_R_20_16_21_19 > 42.5875 > 0.000170434 > 1 > 12_R_20_10_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_R_20_16_21_19 > 12_R_20_10_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_R_20_16_21_19 > ZINC01761041-1005 $$$$ ZINC01761041 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 1.7148 3.4940 2.3696 C 0 0 0 0 0 0 2.4149 2.3928 2.9119 C 0 0 0 0 0 0 3.0013 2.1442 4.2489 C 0 0 0 0 0 0 2.9846 2.9601 5.1689 O 0 0 0 0 0 0 3.6349 0.7661 4.3879 N 0 0 0 0 0 0 2.9845 -0.5417 1.4580 H 0 0 0 0 0 0 3.6130 -0.0465 3.4124 N 0 0 0 0 0 0 3.0730 0.2049 2.1333 N 0 0 0 0 0 0 2.4875 1.4494 1.9659 C 0 0 0 0 0 0 1.8691 1.9660 0.8413 N 0 0 0 0 0 0 1.3700 3.2171 1.1096 N 0 0 0 0 0 0 1.6997 1.3385 -0.5170 C 0 0 1 0 0 0 2.6104 0.7561 -0.6599 H 0 0 0 0 0 0 0.4018 0.5162 -0.6053 C 0 0 2 0 0 0 0.5251 -0.2410 -1.3813 H 0 0 0 0 0 0 -0.6075 1.5692 -1.0333 C 0 0 2 0 0 0 -1.4482 1.1340 -1.5761 H 0 0 0 0 0 0 0.2414 2.4816 -1.9362 C 0 0 2 0 0 0 0.2243 2.0548 -2.9409 H 0 0 0 0 0 0 1.5830 2.3704 -1.4552 O 0 0 0 0 0 0 -0.1811 3.9576 -1.9975 C 0 0 0 0 0 0 0.5260 4.5786 -3.0509 O 0 0 0 0 0 0 -1.1066 2.2348 0.1220 O 0 0 0 0 0 0 -0.0406 -0.0589 0.6078 O 0 0 0 0 0 0 1.4459 4.4382 2.8216 H 0 0 0 0 0 0 -1.2507 4.0407 -2.1943 H 0 0 0 0 0 0 0.0191 4.4700 -1.0557 H 0 0 0 0 0 0 1.4494 4.4691 -2.8679 H 0 0 0 0 0 0 -0.3668 2.7124 0.5055 H 0 0 0 0 0 0 -0.6835 0.5677 0.9367 H 0 0 0 0 0 0 1 11 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 9 2 0 0 0 3 5 1 0 0 0 3 4 2 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 23 29 1 0 0 0 24 30 1 0 0 0 M END > ZINC01761041 > 12_R_20_10_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_R_20_16_21_19 > 51.1453 > 0.000153828 > 1 > 12_R_20_10_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_R_20_16_21_19 > 12_R_20_10_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_R_20_16_21_19 > ZINC01761041-1006 $$$$ ZINC01761041 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 1.6104 3.2951 2.5632 C 0 0 0 0 0 0 2.4570 2.2581 2.9866 C 0 0 0 0 0 0 3.1390 1.9961 4.1909 C 0 0 0 0 0 0 3.0722 2.8165 5.2799 O 0 0 0 0 0 0 3.8932 0.8705 4.2458 N 0 0 0 0 0 0 2.4884 3.5505 5.1883 H 0 0 0 0 0 0 3.9955 0.0243 3.2038 N 0 0 0 0 0 0 3.3741 0.2103 2.0292 N 0 0 0 0 0 0 2.6150 1.3352 1.9568 C 0 0 0 0 0 0 1.8368 1.8846 0.9452 N 0 0 0 0 0 0 1.2191 3.0732 1.3143 N 0 0 0 0 0 0 1.6293 1.3020 -0.4242 C 0 0 1 0 0 0 2.5043 0.6719 -0.5913 H 0 0 0 0 0 0 0.2895 0.5447 -0.5298 C 0 0 2 0 0 0 0.4036 -0.2575 -1.2606 H 0 0 0 0 0 0 -0.6483 1.6222 -1.0510 C 0 0 2 0 0 0 -1.4738 1.2032 -1.6287 H 0 0 0 0 0 0 0.2851 2.4710 -1.9281 C 0 0 2 0 0 0 0.3436 1.9926 -2.9078 H 0 0 0 0 0 0 1.5746 2.3708 -1.3249 O 0 0 0 0 0 0 -0.1034 3.9480 -2.0916 C 0 0 0 0 0 0 0.6982 4.5090 -3.1105 O 0 0 0 0 0 0 -1.1845 2.3507 0.0484 O 0 0 0 0 0 0 -0.2397 0.0589 0.6889 O 0 0 0 0 0 0 1.3124 4.1489 3.1541 H 0 0 0 0 0 0 -1.1521 4.0383 -2.3777 H 0 0 0 0 0 0 0.0308 4.4983 -1.1592 H 0 0 0 0 0 0 1.6022 4.3794 -2.8580 H 0 0 0 0 0 0 -0.4382 2.7599 0.4943 H 0 0 0 0 0 0 -0.8768 0.7246 0.9421 H 0 0 0 0 0 0 1 11 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 5 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 23 29 1 0 0 0 24 30 1 0 0 0 M END > ZINC01761041 > 12_R_20_10_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_R_20_16_21_19 > 52.3786 > 0.000139699 > 1 > 12_R_20_10_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_R_20_16_21_19 > 12_R_20_10_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_R_20_16_21_19 > ZINC01761041-1007 $$$$ ZINC01762194 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.8213 -1.5183 3.1128 C 0 0 0 0 0 0 -0.8367 -2.8329 2.8633 N 0 0 0 0 0 0 -0.6570 -3.2694 1.5996 C 0 0 0 0 0 0 -0.4558 -2.3235 0.5672 C 0 0 0 0 0 0 -0.4686 -0.9657 0.9819 C 0 0 0 0 0 0 -0.6438 -0.5085 2.2551 N 0 0 0 0 0 0 -0.2588 -0.2314 -0.1692 N 0 0 0 0 0 0 -0.1273 -1.1715 -1.1781 C 0 0 0 0 0 0 -0.2347 -2.4185 -0.7996 N 0 0 0 0 0 0 -0.1615 1.2214 -0.2643 C 0 0 1 0 0 0 -0.7349 1.6746 0.5459 H 0 0 0 0 0 0 1.2947 1.7165 -0.2469 C 0 0 0 0 0 0 1.3880 2.7756 -1.3553 C 0 0 0 0 0 0 0.1918 2.5790 -2.1578 N 0 0 0 0 0 0 -0.7021 1.7730 -1.5763 C 0 0 0 0 0 0 -1.7859 1.4445 -2.0591 O 0 0 0 0 0 0 0.0908 3.0936 -3.5210 C 0 0 0 0 0 0 0.7038 2.1165 -4.5408 C 0 0 0 0 0 0 0.0538 0.8604 -4.4967 O 0 0 0 0 0 0 -0.6740 -4.5865 1.3815 N 0 0 0 0 0 0 -0.9728 -1.2371 4.1462 H 0 0 0 0 0 0 0.0522 -0.9092 -2.2143 H 0 0 0 0 0 0 1.5707 2.1237 0.7265 H 0 0 0 0 0 0 1.9845 0.8982 -0.4603 H 0 0 0 0 0 0 1.3776 3.7827 -0.9361 H 0 0 0 0 0 0 2.2969 2.6599 -1.9472 H 0 0 0 0 0 0 -0.9528 3.2986 -3.7677 H 0 0 0 0 0 0 0.6062 4.0533 -3.5755 H 0 0 0 0 0 0 0.6095 2.5260 -5.5477 H 0 0 0 0 0 0 1.7697 1.9745 -4.3565 H 0 0 0 0 0 0 -0.8830 0.9998 -4.4230 H 0 0 0 0 0 0 -0.8292 -5.2173 2.1502 H 0 0 0 0 0 0 -0.5485 -4.9144 0.4350 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC01762194 > 10_S_7_15_12_11 > -5.06001 > 0.000117056 > 1 > 10_S_7_15_12_11 > 10_S_7_15_12_11 > ZINC01762194-1008 $$$$ ZINC01762420 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.6664 1.4542 -0.9837 C 0 0 0 0 0 0 -3.4764 1.4084 0.0641 N 0 0 0 0 0 0 -3.0990 2.1274 1.1101 C 0 0 0 0 0 0 -1.9304 2.9124 1.1320 C 0 0 0 0 0 0 -1.1557 2.9349 -0.0662 C 0 0 0 0 0 0 -1.5392 2.1425 -1.0853 N 0 0 0 0 0 0 0.0234 3.7428 -0.0704 N 0 0 0 0 0 0 -0.0478 5.2131 0.1896 C 0 0 1 0 0 0 -0.4452 5.3644 1.1902 H 0 0 0 0 0 0 1.3957 5.6311 -0.0029 C 0 0 2 0 0 0 1.8216 6.0332 0.9175 H 0 0 0 0 0 0 1.3496 6.6225 -1.1602 C 0 0 1 0 0 0 2.2164 6.5057 -1.8126 H 0 0 0 0 0 0 0.0530 6.2427 -1.8932 C 0 0 1 0 0 0 0.2573 5.3801 -2.5312 H 0 0 0 0 0 0 -0.7894 5.8314 -0.8252 O 0 0 0 0 0 0 -0.6194 7.3604 -2.7091 C 0 0 0 0 0 0 -1.4702 6.8004 -3.6901 O 0 0 0 0 0 0 1.3613 7.9520 -0.6621 O 0 0 0 0 0 0 2.0601 4.4554 -0.3984 O 0 0 0 0 0 0 1.2663 3.3619 -0.4726 C 0 0 0 0 0 0 1.8764 1.8625 -0.8704 S 0 0 0 0 0 0 -1.5832 3.5402 2.2785 N 0 0 0 0 0 0 -3.8605 2.0130 2.2008 N 0 0 0 0 0 0 -2.9452 0.8542 -1.8369 H 0 0 0 0 0 0 -1.1763 8.0314 -2.0533 H 0 0 0 0 0 0 0.1312 7.9581 -3.2269 H 0 0 0 0 0 0 -2.1010 7.4506 -3.9603 H 0 0 0 0 0 0 1.4872 8.5521 -1.3813 H 0 0 0 0 0 0 -2.3059 3.5509 2.9849 H 0 0 0 0 0 0 -0.6616 3.3422 2.6418 H 0 0 0 0 0 0 -3.3595 2.0773 3.0682 H 0 0 0 0 0 0 -4.5255 1.2590 2.1485 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 21 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 23 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 24 33 1 0 0 0 M END > ZINC01762420 > 8_R_16_7_10_9 > 10_S_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > -57.2638 > 0.000113403 > 1 > 8_R_16_7_10_9 > 10_S_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > 8_R_16_7_10_9 > 10_S_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > ZINC01762420-1009 $$$$ ZINC01766240 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 5.6938 -4.7766 -2.9081 C 0 0 0 0 0 0 5.1961 -4.3368 -1.5201 C 0 0 1 0 0 0 5.8303 -4.7769 -0.7481 H 0 0 0 0 0 0 5.1108 -2.8067 -1.3421 C 0 0 1 0 0 0 4.4356 -2.4098 -2.1028 H 0 0 0 0 0 0 4.6310 -2.3938 0.0780 C 0 0 2 0 0 0 4.1444 -3.2432 0.5620 H 0 0 0 0 0 0 3.5808 -1.2833 0.0266 C 0 0 0 0 0 0 4.0271 -0.0027 0.1674 N 0 0 0 0 0 0 3.1445 1.0100 0.1149 N 0 0 0 0 0 0 1.8305 0.7216 -0.0829 C 0 0 0 0 0 0 0.7263 1.4622 -0.1829 N 0 0 0 0 0 0 -0.3362 0.5746 -0.3843 N 0 0 0 0 0 0 0.1405 -0.6763 -0.4014 C 0 0 0 0 0 0 1.4839 -0.6182 -0.2147 N 0 0 0 0 0 0 2.2985 -1.6748 -0.1709 N 0 0 0 0 0 0 -0.8259 -2.1892 -0.6296 S 0 0 0 0 0 0 5.7730 -2.0578 0.8780 O 0 0 0 0 0 0 6.3954 -2.2449 -1.5335 O 0 0 0 0 0 0 3.9132 -4.9089 -1.4303 O 0 0 0 0 0 0 5.4333 -6.1676 -3.0660 O 0 0 0 0 0 0 5.1837 -4.2223 -3.6981 H 0 0 0 0 0 0 6.7614 -4.5743 -3.0116 H 0 0 0 0 0 0 -1.9928 -1.5536 -0.7646 H 0 0 0 0 0 0 5.4541 -1.6343 1.6635 H 0 0 0 0 0 0 6.6721 -2.0426 -0.6378 H 0 0 0 0 0 0 4.0193 -5.7224 -1.9240 H 0 0 0 0 0 0 5.8187 -6.4540 -3.8829 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 18 1 0 0 0 8 16 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 24 1 0 0 0 18 25 1 0 0 0 19 26 1 0 0 0 20 27 1 0 0 0 21 28 1 0 0 0 M END > ZINC01766240 > 2_S_20_4_1_3 > 4_R_19_2_6_5 > 6_S_18_4_8_7 > 38.5267 > 4.52441e-05 > 1 > 2_S_20_4_1_3 > 4_R_19_2_6_5 > 6_S_18_4_8_7 > 2_S_20_4_1_3 > 4_R_19_2_6_5 > 6_S_18_4_8_7 > ZINC01766240-1010 $$$$ ZINC01769576 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 4.7169 0.8903 0.0711 C 0 0 0 0 0 0 3.4717 1.6669 -0.3895 C 0 0 0 0 0 0 2.1771 0.9149 -0.0867 C 0 0 0 0 0 0 2.0482 -0.2698 -0.3917 O 0 0 0 0 0 0 1.1885 1.5940 0.4999 N 0 0 0 0 0 0 -0.0431 0.9833 0.7215 N 0 0 0 0 0 0 -1.1589 1.6543 0.3881 C 0 0 0 0 0 0 -2.3240 0.9915 -0.0188 C 0 0 0 0 0 0 -3.4251 1.7642 -0.3359 C 0 0 0 0 0 0 -3.3824 3.1106 -0.2553 N 0 0 0 0 0 0 -2.2352 3.6327 0.1371 C 0 0 0 0 0 0 -1.1183 3.0036 0.4687 N 0 0 0 0 0 0 -2.1963 4.9859 0.2070 N 0 0 0 0 0 0 -4.4253 0.9577 -0.6962 N 0 0 0 0 0 0 -3.8634 -0.3374 -0.5789 O 0 0 0 0 0 0 -2.5192 -0.3178 -0.1455 N 0 0 0 0 0 0 6.0199 1.6290 -0.2532 C 0 0 0 0 0 0 7.1076 0.8818 0.2444 O 0 0 0 0 0 0 4.6561 0.7112 1.1458 H 0 0 0 0 0 0 4.7343 -0.0945 -0.3998 H 0 0 0 0 0 0 3.5158 1.8358 -1.4656 H 0 0 0 0 0 0 3.4502 2.6482 0.0853 H 0 0 0 0 0 0 1.2036 2.5889 0.6881 H 0 0 0 0 0 0 -0.0586 -0.0066 0.4890 H 0 0 0 0 0 0 -3.0754 5.4754 0.1536 H 0 0 0 0 0 0 -1.4363 5.4087 0.7134 H 0 0 0 0 0 0 6.1306 1.7586 -1.3309 H 0 0 0 0 0 0 6.0273 2.6207 0.2015 H 0 0 0 0 0 0 7.9165 1.3121 0.0086 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 16 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 14 2 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC01769576 > -132.034 > 9.22754e-05 > 1 > ZINC01769576-1011 $$$$ ZINC01769595 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.2068 0.8104 4.5186 C 0 0 0 0 0 0 -0.5972 1.8039 3.7255 C 0 0 0 0 0 0 -0.6877 3.1242 4.0056 N 0 0 0 0 0 0 -1.3939 3.4550 5.1089 C 0 0 0 0 0 0 -1.5373 4.9037 5.4835 C 0 0 0 0 0 0 -1.0356 5.8124 4.8210 O 0 0 0 0 0 0 -2.2509 5.1490 6.5938 N 0 0 0 0 0 0 -2.3464 6.1171 6.8433 H 0 0 0 0 0 0 -2.8319 4.1470 7.3699 C 0 0 0 0 0 0 -2.7427 2.8885 7.0993 N 0 0 0 0 0 0 -2.0193 2.5004 5.9535 C 0 0 0 0 0 0 -1.9097 1.1670 5.6351 N 0 3 0 0 0 0 -2.4519 0.2554 6.3667 O 0 5 0 0 0 0 -3.5158 4.6254 8.4623 N 0 0 0 0 0 0 0.1912 1.4318 2.4793 C 0 0 1 0 0 0 0.7417 0.5076 2.6634 H 0 0 0 0 0 0 -0.7315 1.2582 1.2505 C 0 0 1 0 0 0 -1.3886 2.1231 1.1409 H 0 0 0 0 0 0 0.0208 1.0208 -0.0722 C 0 0 0 0 0 0 -0.9072 0.5795 -1.0592 O 0 0 0 0 0 0 -1.5174 0.0963 1.3853 O 0 0 0 0 0 0 1.1317 2.4483 2.2031 O 0 0 0 0 0 0 -1.1726 -0.2504 4.3174 H 0 0 0 0 0 0 -3.9770 3.9824 9.0920 H 0 0 0 0 0 0 -3.6288 5.5887 8.7336 H 0 0 0 0 0 0 0.7991 0.2663 0.0558 H 0 0 0 0 0 0 0.5136 1.9376 -0.4008 H 0 0 0 0 0 0 -0.4539 0.5099 -1.8883 H 0 0 0 0 0 0 -1.7405 -0.1055 0.4773 H 0 0 0 0 0 0 0.7726 3.2147 2.6428 H 0 0 0 0 0 0 1 12 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 4 11 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 M CHG 2 12 1 13 -1 M END > ZINC01769595 > 15_S_22_17_2_16 > 17_R_21_15_19_18 > -16.7067 > 9.27669e-05 > 1 > 15_S_22_17_2_16 > 17_R_21_15_19_18 > 15_S_22_17_2_16 > 17_R_21_15_19_18 > ZINC01769595-1012 $$$$ ZINC01773284 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -3.6684 -0.9262 0.0515 C 0 0 0 0 0 0 -2.5314 0.1042 0.0166 C 0 0 0 0 0 0 -1.2273 -0.5492 0.0165 N 0 0 0 0 0 0 -0.0027 0.0112 0.0098 C 0 0 0 0 0 0 1.2135 -0.7227 -0.0020 C 0 0 0 0 0 0 2.4482 -0.0149 -0.0022 C 0 0 0 0 0 0 2.4230 1.4098 0.0002 C 0 0 0 0 0 0 1.1735 2.0890 0.0043 C 0 0 0 0 0 0 1.0416 3.4322 -0.0014 N 0 0 0 0 0 0 3.6708 2.1658 -0.0057 C 0 0 0 0 0 0 4.6537 2.7672 -0.0072 N 0 0 0 0 0 0 3.7847 -0.7686 -0.0453 C 0 0 0 0 0 0 4.2590 -0.8940 -1.4293 C 0 0 0 0 0 0 4.6171 -0.9797 -2.5209 N 0 0 0 0 0 0 1.2066 -2.1831 -0.0198 C 0 0 0 0 0 0 1.2101 -3.3367 -0.0316 N 0 0 0 0 0 0 -5.0639 -0.2858 0.0479 C 0 0 0 0 0 0 -6.0240 -1.3175 0.0905 O 0 0 0 0 0 0 -3.5868 -1.5953 -0.8071 H 0 0 0 0 0 0 -3.5708 -1.5524 0.9403 H 0 0 0 0 0 0 -2.6101 0.7623 0.8835 H 0 0 0 0 0 0 -2.6277 0.7236 -0.8768 H 0 0 0 0 0 0 -1.2864 -1.5657 0.0039 H 0 0 0 0 0 0 0.1481 3.9046 -0.0248 H 0 0 0 0 0 0 1.8436 4.0532 -0.0317 H 0 0 0 0 0 0 4.5573 -0.2597 0.5311 H 0 0 0 0 0 0 3.7235 -1.7697 0.3809 H 0 0 0 0 0 0 -5.1958 0.3679 0.9115 H 0 0 0 0 0 0 -5.2153 0.3141 -0.8508 H 0 0 0 0 0 0 -6.8960 -0.9470 0.0792 H 0 0 0 0 0 0 0.0363 1.3597 0.0134 N 0 3 0 0 0 0 -0.8729 1.8224 0.0181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 2 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 3 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 3 0 0 0 15 16 3 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC01773284 > 33.8918 > 0.000213692 > 1 > ZINC01773284-1013 $$$$ ZINC01786834 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -7.4713 6.1917 -1.2364 C 0 0 0 0 0 0 -7.7555 5.0011 -0.5224 O 0 0 0 0 0 0 -7.0478 3.8971 -0.7884 C 0 0 0 0 0 0 -6.1628 3.8000 -1.6378 O 0 0 0 0 0 0 -7.4583 2.7086 0.0607 C 0 0 0 0 0 0 -6.2702 2.4333 1.4336 S 0 0 0 0 0 0 -6.6426 1.1887 2.1211 O 0 0 0 0 0 0 -6.2032 3.6746 2.2208 O 0 0 0 0 0 0 -4.6539 2.2033 0.6728 C 0 0 0 0 0 0 -3.7810 3.3119 0.6237 C 0 0 0 0 0 0 -2.4923 3.1790 0.0702 C 0 0 0 0 0 0 -2.0606 1.9294 -0.4287 C 0 0 0 0 0 0 -2.9472 0.8313 -0.3973 C 0 0 0 0 0 0 -4.2464 0.9572 0.1421 C 0 0 0 0 0 0 -5.1373 -0.2067 0.1286 N 0 3 0 0 0 0 -4.7320 -1.2327 0.6622 O 0 0 0 0 0 0 -6.1902 -0.1113 -0.4918 O 0 5 0 0 0 0 -0.6997 1.7631 -1.0369 C 0 0 0 0 0 0 -0.4904 0.9657 -1.9412 O 0 0 0 0 0 0 0.2799 2.4728 -0.4930 N 0 0 0 0 0 0 -6.4400 6.5063 -1.0712 H 0 0 0 0 0 0 -7.6244 6.0492 -2.3070 H 0 0 0 0 0 0 -8.1299 6.9928 -0.9010 H 0 0 0 0 0 0 -7.5174 1.8158 -0.5530 H 0 0 0 0 0 0 -8.4340 2.8815 0.5065 H 0 0 0 0 0 0 -4.1051 4.2662 1.0143 H 0 0 0 0 0 0 -1.8473 4.0448 0.0239 H 0 0 0 0 0 0 -2.6336 -0.1222 -0.8010 H 0 0 0 0 0 0 1.2072 2.3503 -0.8668 H 0 0 0 0 0 0 0.0989 3.0713 0.2944 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC01786834 > -75.6539 > 8.82356e-05 > 1 > ZINC01786834-1014 $$$$ ZINC01797750 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -5.4228 -0.7678 -6.3175 C 0 0 0 0 0 0 -5.2067 -0.6412 -4.8447 C 0 0 0 0 0 0 -5.9512 -1.0214 -3.7452 C 0 0 0 0 0 0 -5.1311 -0.6301 -2.6543 C 0 0 0 0 0 0 -5.3394 -0.7551 -1.2588 C 0 0 0 0 0 0 -4.3394 -0.2560 -0.4028 C 0 0 0 0 0 0 -3.1508 0.3459 -0.8603 C 0 0 0 0 0 0 -2.9493 0.4815 -2.2577 C 0 0 0 0 0 0 -3.9507 -0.0172 -3.1122 C 0 0 0 0 0 0 -4.0120 -0.0248 -4.4940 O 0 0 0 0 0 0 -2.3365 0.7383 0.2382 C 0 0 0 0 0 0 -3.0979 0.3871 1.3322 C 0 0 0 0 0 0 -4.2924 -0.2275 0.9796 O 0 0 0 0 0 0 -2.8760 0.5337 2.8011 C 0 0 0 0 0 0 -1.0202 1.4110 0.1955 C 0 0 0 0 0 0 -0.6968 2.2478 1.0382 O 0 0 0 0 0 0 -0.1720 1.0117 -0.7614 N 0 0 0 0 0 0 1.1064 1.5599 -0.8616 N 0 0 0 0 0 0 -7.2580 -1.7120 -3.6630 C 0 0 0 0 0 0 -7.5360 -2.4778 -2.7407 O 0 0 0 0 0 0 -8.1443 -1.4180 -4.6234 N 0 0 0 0 0 0 -9.4080 -2.0073 -4.6363 N 0 0 0 0 0 0 -4.4765 -0.7049 -6.8559 H 0 0 0 0 0 0 -5.8799 -1.7258 -6.5663 H 0 0 0 0 0 0 -6.0690 0.0288 -6.6858 H 0 0 0 0 0 0 -6.2310 -1.2120 -0.8550 H 0 0 0 0 0 0 -2.0744 0.9558 -2.6739 H 0 0 0 0 0 0 -2.6979 1.5775 3.0608 H 0 0 0 0 0 0 -3.7406 0.1883 3.3681 H 0 0 0 0 0 0 -2.0089 -0.0444 3.1202 H 0 0 0 0 0 0 -0.4386 0.2711 -1.3938 H 0 0 0 0 0 0 1.0511 2.4295 -1.3890 H 0 0 0 0 0 0 1.4083 1.8102 0.0809 H 0 0 0 0 0 0 -7.9044 -0.7608 -5.3502 H 0 0 0 0 0 0 -9.3369 -2.8957 -4.1377 H 0 0 0 0 0 0 -10.0494 -1.4242 -4.1013 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 13 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC01797750 > 27.3339 > 0.000139778 > 1 > ZINC01797750-1015 $$$$ ZINC01799007 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -4.7617 0.4614 -1.4456 C 0 0 0 0 0 0 -3.5299 1.0166 -1.0443 C 0 0 0 0 0 0 -2.7450 0.3514 -0.0840 C 0 0 0 0 0 0 -3.1842 -0.8574 0.4856 C 0 0 0 0 0 0 -4.4152 -1.4124 0.0830 C 0 0 0 0 0 0 -5.2073 -0.7646 -0.8906 C 0 0 0 0 0 0 -6.4406 -1.3799 -1.2309 N 0 0 0 0 0 0 -7.2049 -1.2118 -2.3235 C 0 0 0 0 0 0 -6.9364 -0.4630 -3.2581 O 0 0 0 0 0 0 -8.4895 -2.0375 -2.3811 C 0 0 0 0 0 0 -8.2031 -3.5308 -2.6542 C 0 0 1 0 0 0 -7.2875 -3.6628 -3.2332 H 0 0 0 0 0 0 -8.0894 -4.3383 -1.3499 C 0 0 0 0 0 0 -7.3374 -3.9939 -0.4402 O 0 0 0 0 0 0 -8.8907 -5.4042 -1.2854 N 0 0 0 0 0 0 -9.7059 -5.5713 -2.3181 C 0 0 0 0 0 0 -10.5094 -6.4935 -2.3989 O 0 0 0 0 0 0 -9.5445 -4.3460 -3.5475 S 0 0 0 0 0 0 -1.1867 1.0515 0.4527 S 0 0 0 0 0 0 -1.0430 2.3925 -0.1283 O 0 0 0 0 0 0 -0.1268 0.0434 0.3268 O 0 0 0 0 0 0 -1.4378 1.2869 2.1163 N 0 0 0 0 0 0 -5.3495 0.9961 -2.1772 H 0 0 0 0 0 0 -3.1858 1.9482 -1.4696 H 0 0 0 0 0 0 -2.5684 -1.3485 1.2251 H 0 0 0 0 0 0 -4.7418 -2.3442 0.5233 H 0 0 0 0 0 0 -6.7366 -2.1329 -0.6181 H 0 0 0 0 0 0 -9.0593 -1.8924 -1.4618 H 0 0 0 0 0 0 -9.1066 -1.6278 -3.1819 H 0 0 0 0 0 0 -8.9046 -6.0262 -0.4954 H 0 0 0 0 0 0 -2.0388 2.0984 2.2394 H 0 0 0 0 0 0 -0.5310 1.4459 2.5498 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC01799007 > 11_S_18_13_10_12 > -63.5084 > 0.000244113 > 1 > 11_S_18_13_10_12 > 11_S_18_13_10_12 > ZINC01799007-1016 $$$$ ZINC01799008 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.9971 1.7882 -0.6242 C 0 0 0 0 0 0 -0.3464 2.0211 -0.9795 C 0 0 0 0 0 0 -1.1031 2.9667 -0.2639 C 0 0 0 0 0 0 -0.5296 3.6830 0.8033 C 0 0 0 0 0 0 0.8148 3.4507 1.1571 C 0 0 0 0 0 0 1.5897 2.5076 0.4369 C 0 0 0 0 0 0 2.9409 2.2068 0.7489 N 0 0 0 0 0 0 3.8529 2.9661 1.3790 C 0 0 0 0 0 0 3.6537 4.1094 1.7792 O 0 0 0 0 0 0 5.2324 2.3397 1.5773 C 0 0 0 0 0 0 6.0413 2.3021 0.2620 C 0 0 2 0 0 0 5.7615 3.1211 -0.4028 H 0 0 0 0 0 0 5.8573 0.9691 -0.4833 C 0 0 0 0 0 0 4.7417 0.5222 -0.7425 O 0 0 0 0 0 0 6.9957 0.3407 -0.7859 N 0 0 0 0 0 0 8.1045 0.9213 -0.3473 C 0 0 0 0 0 0 9.2248 0.4601 -0.5338 O 0 0 0 0 0 0 7.8238 2.3970 0.5371 S 0 0 0 0 0 0 -2.8044 3.2591 -0.7392 S 0 0 0 0 0 0 -3.4995 1.9743 -0.8869 O 0 0 0 0 0 0 -3.3533 4.3363 0.0943 O 0 0 0 0 0 0 -2.6460 3.9087 -2.3007 N 0 0 0 0 0 0 1.5701 1.0577 -1.1782 H 0 0 0 0 0 0 -0.8077 1.4810 -1.7938 H 0 0 0 0 0 0 -1.1217 4.4031 1.3492 H 0 0 0 0 0 0 1.2306 4.0015 1.9883 H 0 0 0 0 0 0 3.3041 1.3491 0.3461 H 0 0 0 0 0 0 5.7610 2.9404 2.3187 H 0 0 0 0 0 0 5.1249 1.3477 2.0191 H 0 0 0 0 0 0 7.0180 -0.5320 -1.2850 H 0 0 0 0 0 0 -3.5614 3.8856 -2.7442 H 0 0 0 0 0 0 -2.3132 4.8666 -2.2194 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC01799008 > 11_R_18_13_10_12 > -63.6532 > 0.000118731 > 1 > 11_R_18_13_10_12 > 11_R_18_13_10_12 > ZINC01799008-1017 $$$$ ZINC01799347 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -4.2714 -0.4803 -1.3641 C 0 0 0 0 0 0 -2.9494 0.2826 -1.5518 C 0 0 0 0 0 0 -2.3711 0.8622 -0.2404 C 0 0 1 0 0 0 -2.3603 0.0416 0.4768 H 0 0 0 0 0 0 -0.9171 1.3373 -0.4230 C 0 0 0 0 0 0 -0.4859 1.6426 -1.5353 O 0 0 0 0 0 0 -0.1480 1.3948 0.6731 N 0 0 0 0 0 0 1.1833 1.7990 0.5881 N 0 0 0 0 0 0 -3.4431 2.2037 0.3850 S 0 0 0 0 0 0 -3.1802 2.1073 2.1659 C 0 0 0 0 0 0 -3.9538 3.0976 2.9890 C 0 0 0 0 0 0 -4.7226 3.9223 2.4973 O 0 0 0 0 0 0 -3.7480 3.0242 4.3215 N 0 0 0 0 0 0 -4.2527 3.6744 4.8985 H 0 0 0 0 0 0 -2.9283 2.1547 4.9468 C 0 0 0 0 0 0 -2.7863 2.1353 6.1613 O 0 0 0 0 0 0 -2.2716 1.3011 4.1250 N 0 0 0 0 0 0 -1.6511 0.6214 4.5452 H 0 0 0 0 0 0 -2.3854 1.2619 2.7471 N 0 0 0 0 0 0 -4.1562 -1.3104 -0.6667 H 0 0 0 0 0 0 -5.0613 0.1693 -0.9862 H 0 0 0 0 0 0 -4.6158 -0.8925 -2.3131 H 0 0 0 0 0 0 -3.0933 1.0869 -2.2753 H 0 0 0 0 0 0 -2.2227 -0.3952 -2.0033 H 0 0 0 0 0 0 -0.5293 1.1549 1.5802 H 0 0 0 0 0 0 1.5003 1.6146 -0.3650 H 0 0 0 0 0 0 1.2336 2.8074 0.7222 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 9 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 M END > ZINC01799347 > 3_S_9_5_2_4 > -0.373066 > 9.21985e-05 > 1 > 3_S_9_5_2_4 > 3_S_9_5_2_4 > ZINC01799347-1018 $$$$ ZINC01818846 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -9.2100 -3.0292 0.0756 C 0 0 0 0 0 0 -7.9729 -2.1362 -0.1110 C 0 0 0 0 0 0 -6.7311 -2.6730 0.6239 C 0 0 0 0 0 0 -5.5144 -1.7597 0.4611 C 0 0 0 0 0 0 -5.2960 -1.1739 -0.5973 O 0 0 0 0 0 0 -4.6711 -1.6535 1.4948 N 0 0 0 0 0 0 -3.8123 -0.5436 1.4958 N 0 0 0 0 0 0 -2.7660 -0.4225 0.6451 C 0 0 0 0 0 0 -3.1681 -2.0678 -0.5004 H 0 0 0 0 0 0 -1.9534 0.7955 0.7336 C 0 0 0 0 0 0 -1.1582 1.3128 -0.3328 C 0 0 0 0 0 0 -0.5038 2.3692 0.0595 N 0 0 0 0 0 0 -0.9131 2.5653 1.3887 O 0 0 0 0 0 0 -1.8209 1.5671 1.7825 N 0 0 0 0 0 0 -1.0023 0.7784 -1.6205 N 0 0 0 0 0 0 -10.4416 -2.4710 -0.6520 C 0 0 0 0 0 0 -11.6859 -3.3528 -0.4882 C 0 0 0 0 0 0 -12.7551 -2.7450 -1.1775 O 0 0 0 0 0 0 -8.9975 -4.0333 -0.2947 H 0 0 0 0 0 0 -9.4362 -3.1313 1.1379 H 0 0 0 0 0 0 -8.2003 -1.1279 0.2392 H 0 0 0 0 0 0 -7.7586 -2.0445 -1.1778 H 0 0 0 0 0 0 -6.4749 -3.6612 0.2397 H 0 0 0 0 0 0 -6.9608 -2.7966 1.6831 H 0 0 0 0 0 0 -4.7913 -2.0257 2.4285 H 0 0 0 0 0 0 -4.0409 0.2319 2.1100 H 0 0 0 0 0 0 -0.2024 1.2118 -2.0728 H 0 0 0 0 0 0 -1.7978 0.9652 -2.2205 H 0 0 0 0 0 0 -10.6619 -1.4689 -0.2806 H 0 0 0 0 0 0 -10.2197 -2.3605 -1.7147 H 0 0 0 0 0 0 -11.5116 -4.3507 -0.8938 H 0 0 0 0 0 0 -11.9493 -3.4639 0.5647 H 0 0 0 0 0 0 -13.5288 -3.2850 -1.0974 H 0 0 0 0 0 0 -2.4584 -1.3971 -0.2353 N 0 3 0 0 0 0 -1.7056 -1.1993 -0.8948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 10 1 0 0 0 8 34 2 0 0 0 9 34 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC01818846 > 15.5554 > 0.0001148 > 1 > ZINC01818846-1019 $$$$ ZINC01827215 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -3.0816 6.8503 -0.1589 C 0 0 0 0 0 0 -3.6370 8.1474 -0.1748 C 0 0 0 0 0 0 -2.7913 9.2697 -0.0912 C 0 0 0 0 0 0 -1.4033 9.0908 0.0073 C 0 0 0 0 0 0 -0.8433 7.8022 0.0235 C 0 0 0 0 0 0 -1.6795 6.6673 -0.0596 C 0 0 0 0 0 0 -1.0603 5.3315 -0.0397 C 0 0 0 0 0 0 -1.7651 4.2515 -0.1083 N 0 0 0 0 0 0 -0.8553 3.2158 -0.0626 N 0 0 0 0 0 0 -1.2557 1.9274 -0.1309 C 0 0 0 0 0 0 -3.2536 2.3862 -0.3123 H 0 0 0 0 0 0 -0.2391 0.8702 -0.0750 C 0 0 0 0 0 0 -0.5251 -0.5122 0.1379 C 0 0 0 0 0 0 0.5717 -1.2148 0.1094 N 0 0 0 0 0 0 1.5893 -0.2713 -0.1074 O 0 0 0 0 0 0 1.0529 1.0231 -0.2196 N 0 0 0 0 0 0 -1.7837 -1.1065 0.3175 N 0 0 0 0 0 0 -0.6242 10.1994 0.0860 O 0 0 0 0 0 0 -3.2785 10.5450 -0.1024 O 0 0 0 0 0 0 -3.7479 6.0028 -0.2241 H 0 0 0 0 0 0 -4.7076 8.2700 -0.2511 H 0 0 0 0 0 0 0.2302 7.7052 0.1002 H 0 0 0 0 0 0 0.0316 5.3184 0.0367 H 0 0 0 0 0 0 0.1376 3.4206 0.0045 H 0 0 0 0 0 0 -1.9012 -1.3639 1.2921 H 0 0 0 0 0 0 -1.7681 -2.0169 -0.1337 H 0 0 0 0 0 0 -1.2129 10.9468 0.0566 H 0 0 0 0 0 0 -4.2199 10.6050 -0.1724 H 0 0 0 0 0 0 -2.5675 1.6461 -0.2581 N 0 3 0 0 0 0 -2.8452 0.6630 -0.2377 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 12 1 0 0 0 10 29 2 0 0 0 11 29 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC01827215 > 31.7808 > 8.02094e-05 > 1 > ZINC01827215-1020 $$$$ ZINC01833369 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.9430 11.4063 -1.2745 C 0 0 0 0 0 0 4.6281 10.7546 -0.0627 C 0 0 0 0 0 0 4.2417 9.3002 0.1500 C 0 0 0 0 0 0 5.1625 8.3550 0.4105 C 0 0 0 0 0 0 2.8842 9.0465 0.0437 N 0 0 0 0 0 0 2.3341 7.7735 0.1679 N 0 0 0 0 0 0 1.0312 7.5517 -0.0305 C 0 0 0 0 0 0 0.2488 8.4555 -0.3289 O 0 0 0 0 0 0 0.6316 6.1186 0.1459 C 0 0 0 0 0 0 -0.6179 5.5635 0.0158 C 0 0 0 0 0 0 -0.4104 4.2185 0.3025 N 0 0 0 0 0 0 0.8933 3.9810 0.5860 N 0 0 0 0 0 0 1.5292 5.1019 0.4876 N 0 0 0 0 0 0 -1.3530 3.1584 0.3492 C 0 0 0 0 0 0 -1.0619 1.8011 -0.0022 C 0 0 0 0 0 0 -2.1240 1.0555 0.1462 N 0 0 0 0 0 0 -3.1183 1.9382 0.5960 O 0 0 0 0 0 0 -2.6112 3.2431 0.7110 N 0 0 0 0 0 0 0.1409 1.2486 -0.4692 N 0 0 0 0 0 0 -1.9495 6.1567 -0.3401 C 0 0 0 0 0 0 4.1295 10.8349 -2.1845 H 0 0 0 0 0 0 2.8642 11.4873 -1.1414 H 0 0 0 0 0 0 4.3249 12.4148 -1.4347 H 0 0 0 0 0 0 4.4025 11.3153 0.8456 H 0 0 0 0 0 0 5.7087 10.8205 -0.1987 H 0 0 0 0 0 0 6.2103 8.6096 0.4795 H 0 0 0 0 0 0 4.9063 7.3175 0.5605 H 0 0 0 0 0 0 2.2261 9.7852 -0.1838 H 0 0 0 0 0 0 2.9562 7.0181 0.4166 H 0 0 0 0 0 0 0.2002 0.2645 -0.6831 H 0 0 0 0 0 0 0.9743 1.8058 -0.5904 H 0 0 0 0 0 0 -2.5373 6.3530 0.5569 H 0 0 0 0 0 0 -1.8416 7.0973 -0.8795 H 0 0 0 0 0 0 -2.5241 5.4882 -0.9814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC01833369 > 17.5617 > 0.000115569 > 1 > ZINC01833369-1021 $$$$ ZINC01845643 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.1528 4.5439 5.5379 C 0 0 0 0 0 0 -2.6534 4.1757 5.5990 C 0 0 0 0 0 0 -3.0162 4.2101 7.0224 N 0 0 0 0 0 0 -3.9368 3.3935 7.4164 C 0 0 0 0 0 0 -4.5486 2.4036 6.6489 N 0 0 0 0 0 0 -4.0355 2.1621 5.4885 C 0 0 0 0 0 0 -2.9334 2.8554 4.9620 N 0 0 0 0 0 0 -2.2505 2.5031 3.8459 C 0 0 0 0 0 0 -2.6479 2.9729 2.5731 C 0 0 0 0 0 0 -1.9250 2.6007 1.4222 C 0 0 0 0 0 0 -0.8085 1.7526 1.5445 C 0 0 0 0 0 0 -0.4043 1.2758 2.8061 C 0 0 0 0 0 0 -1.1295 1.6497 3.9552 C 0 0 0 0 0 0 0.1106 1.3023 0.0753 S 0 0 0 0 0 0 -0.7883 0.6463 -0.8820 O 0 0 0 0 0 0 1.3792 0.6853 0.4833 O 0 0 0 0 0 0 0.5165 2.8112 -0.5918 N 0 0 0 0 0 0 -4.5705 1.1620 4.7082 N 0 0 0 0 0 0 -4.3423 3.4876 8.7157 N 0 0 0 0 0 0 -3.4648 5.2921 4.9012 C 0 0 0 0 0 0 -0.7974 4.6614 4.5140 H 0 0 0 0 0 0 -0.9560 5.4856 6.0516 H 0 0 0 0 0 0 -0.5408 3.7798 6.0183 H 0 0 0 0 0 0 -3.5157 3.6091 2.4769 H 0 0 0 0 0 0 -2.2199 2.9520 0.4439 H 0 0 0 0 0 0 0.4541 0.6247 2.8864 H 0 0 0 0 0 0 -0.8284 1.2822 4.9262 H 0 0 0 0 0 0 1.2771 3.2108 -0.0471 H 0 0 0 0 0 0 0.8088 2.6594 -1.5546 H 0 0 0 0 0 0 -4.2059 0.8926 3.8084 H 0 0 0 0 0 0 -5.3507 0.6041 5.0175 H 0 0 0 0 0 0 -5.0419 2.8713 9.0911 H 0 0 0 0 0 0 -3.9538 4.1506 9.3625 H 0 0 0 0 0 0 -4.5328 5.0698 4.8992 H 0 0 0 0 0 0 -3.3337 6.2504 5.4050 H 0 0 0 0 0 0 -3.1554 5.4325 3.8665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC01845643 > -75.1436 > 0.000145639 > 1 > ZINC01845643-1022 $$$$ ZINC01851216 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.4576 1.7862 0.2696 C 0 0 0 0 0 0 -0.7345 2.3897 0.3829 C 0 0 0 0 0 0 -1.0058 3.8231 -0.0271 C 0 0 0 0 0 0 -2.0030 3.8829 -1.0947 N 0 0 0 0 0 0 -1.7362 3.7656 -2.4531 C 0 0 0 0 0 0 -0.4792 3.6162 -3.1865 C 0 0 0 0 0 0 0.6455 3.5356 -2.6973 O 0 0 0 0 0 0 -0.6513 3.5790 -4.5323 N 0 0 0 0 0 0 0.1953 3.4770 -5.0655 H 0 0 0 0 0 0 -1.8990 3.6818 -5.1765 C 0 0 0 0 0 0 -3.0054 3.8118 -4.5115 N 0 0 0 0 0 0 -2.8829 3.8489 -3.1198 C 0 0 0 0 0 0 -3.9034 4.0113 -2.2307 N 0 0 0 0 0 0 -3.3343 4.0553 -0.9485 C 0 0 0 0 0 0 -3.9484 4.2202 0.1035 O 0 0 0 0 0 0 -5.3636 4.2327 -2.4821 C 0 0 2 0 0 0 -5.8384 4.3490 -1.5047 H 0 0 0 0 0 0 -5.9913 3.1053 -3.3034 C 0 0 2 0 0 0 -5.2711 2.6580 -3.9870 H 0 0 0 0 0 0 -7.0790 3.8656 -4.0582 C 0 0 2 0 0 0 -7.2757 3.4170 -5.0334 H 0 0 0 0 0 0 -6.5377 5.3038 -4.1747 C 0 0 1 0 0 0 -7.3244 6.0327 -3.9721 H 0 0 0 0 0 0 -5.5036 5.4214 -3.1997 O 0 0 0 0 0 0 -5.9026 5.5955 -5.5423 C 0 0 0 0 0 0 -5.5459 6.9588 -5.5860 O 0 0 0 0 0 0 -8.2935 3.8511 -3.3022 O 0 0 0 0 0 0 -6.6445 2.1385 -2.5153 O 0 0 0 0 0 0 -1.8262 3.6343 -6.5494 N 0 0 0 0 0 0 0.5969 0.7620 0.5826 H 0 0 0 0 0 0 1.3110 2.3077 -0.1409 H 0 0 0 0 0 0 -1.5711 1.8414 0.7943 H 0 0 0 0 0 0 -1.3670 4.3683 0.8471 H 0 0 0 0 0 0 -0.0846 4.3198 -0.3330 H 0 0 0 0 0 0 -5.0288 4.9715 -5.7214 H 0 0 0 0 0 0 -6.6118 5.3989 -6.3472 H 0 0 0 0 0 0 -5.0557 7.1384 -4.7931 H 0 0 0 0 0 0 -8.9105 4.4462 -3.7048 H 0 0 0 0 0 0 -7.5179 2.5167 -2.4098 H 0 0 0 0 0 0 -2.6497 3.7208 -7.1278 H 0 0 0 0 0 0 -0.9828 3.5464 -7.0954 H 0 0 0 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 12 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 28 39 1 0 0 0 29 40 1 0 0 0 29 41 1 0 0 0 M END > ZINC01851216 > 16_S_24_13_18_17 > 18_S_28_16_20_19 > 20_S_27_18_22_21 > 22_S_24_20_25_23 > 25.3845 > 6.99159e-05 > 1 > 16_S_24_13_18_17 > 18_S_28_16_20_19 > 20_S_27_18_22_21 > 22_S_24_20_25_23 > 16_S_24_13_18_17 > 18_S_28_16_20_19 > 20_S_27_18_22_21 > 22_S_24_20_25_23 > ZINC01851216-1023 $$$$ ZINC01851216 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.0576 1.0940 -0.3223 C 0 0 0 0 0 0 -1.0483 1.7908 -0.0236 C 0 0 0 0 0 0 -1.1291 3.3038 -0.0450 C 0 0 0 0 0 0 -2.0484 3.7651 -1.0853 N 0 0 0 0 0 0 -1.7160 4.0236 -2.4121 C 0 0 0 0 0 0 -0.4299 3.9428 -3.1225 C 0 0 0 0 0 0 0.6186 3.6077 -2.5772 O 0 0 0 0 0 0 -0.4612 4.2759 -4.4937 N 0 0 0 0 0 0 -3.6373 5.1045 -4.8477 H 0 0 0 0 0 0 -1.5684 4.6492 -5.0583 C 0 0 0 0 0 0 -2.7859 4.7538 -4.4061 N 0 0 0 0 0 0 -2.8048 4.4090 -3.0697 C 0 0 0 0 0 0 -3.8534 4.3928 -2.1929 N 0 0 0 0 0 0 -3.3629 4.0058 -0.9377 C 0 0 0 0 0 0 -4.0269 3.9242 0.0908 O 0 0 0 0 0 0 -5.2994 4.7188 -2.4181 C 0 0 2 0 0 0 -5.6086 5.3171 -1.5570 H 0 0 0 0 0 0 -6.1253 3.4393 -2.6120 C 0 0 2 0 0 0 -5.4940 2.6300 -2.9834 H 0 0 0 0 0 0 -7.1464 3.8835 -3.6550 C 0 0 2 0 0 0 -7.5011 3.0438 -4.2556 H 0 0 0 0 0 0 -6.3834 4.9223 -4.4879 C 0 0 1 0 0 0 -7.0437 5.7143 -4.8448 H 0 0 0 0 0 0 -5.4052 5.4639 -3.6000 O 0 0 0 0 0 0 -5.6431 4.2898 -5.6805 C 0 0 0 0 0 0 -4.8566 5.2812 -6.3215 O 0 0 0 0 0 0 -8.2707 4.4898 -3.0144 O 0 0 0 0 0 0 -6.8643 3.0610 -1.4790 O 0 0 0 0 0 0 -1.5980 4.9646 -6.3900 N 0 0 0 0 0 0 0.0679 0.0149 -0.2875 H 0 0 0 0 0 0 0.9705 1.5971 -0.6121 H 0 0 0 0 0 0 -1.9502 1.2639 0.2561 H 0 0 0 0 0 0 -1.4763 3.6426 0.9330 H 0 0 0 0 0 0 -0.1399 3.7428 -0.1778 H 0 0 0 0 0 0 -5.0094 3.4595 -5.3647 H 0 0 0 0 0 0 -6.3588 3.8834 -6.3970 H 0 0 0 0 0 0 -5.4251 5.9938 -6.5880 H 0 0 0 0 0 0 -8.8891 4.7789 -3.6701 H 0 0 0 0 0 0 -7.6420 3.6145 -1.5258 H 0 0 0 0 0 0 -2.4268 5.2152 -6.9099 H 0 0 0 0 0 0 -0.7604 4.9179 -6.9515 H 0 0 0 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 12 2 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 29 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 28 39 1 0 0 0 29 40 1 0 0 0 29 41 1 0 0 0 M END > ZINC01851216 > 16_S_24_13_18_17 > 18_S_28_16_20_19 > 20_S_27_18_22_21 > 22_S_24_20_25_23 > 10.4568 > 7.59032e-05 > 1 > 16_S_24_13_18_17 > 18_S_28_16_20_19 > 20_S_27_18_22_21 > 22_S_24_20_25_23 > 16_S_24_13_18_17 > 18_S_28_16_20_19 > 20_S_27_18_22_21 > 22_S_24_20_25_23 > ZINC01851216-1024 $$$$ ZINC01851216 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.8565 2.3370 0.3101 C 0 0 0 0 0 0 -0.4607 2.5806 0.2333 C 0 0 0 0 0 0 -1.0664 3.9351 -0.0745 C 0 0 0 0 0 0 -2.0927 3.8446 -1.1156 N 0 0 0 0 0 0 -1.8677 3.6346 -2.4899 C 0 0 0 0 0 0 -0.6959 3.4294 -3.2246 C 0 0 0 0 0 0 0.5144 3.3545 -2.6132 O 0 0 0 0 0 0 -0.7600 3.2883 -4.5591 N 0 0 0 0 0 0 0.3892 3.2534 -1.6797 H 0 0 0 0 0 0 -1.9581 3.3551 -5.1132 C 0 0 0 0 0 0 -3.1250 3.5370 -4.5147 N 0 0 0 0 0 0 -3.0770 3.6807 -3.1724 C 0 0 0 0 0 0 -4.0446 3.8997 -2.1754 N 0 0 0 0 0 0 -3.4158 4.0278 -0.9315 C 0 0 0 0 0 0 -3.9801 4.2629 0.1346 O 0 0 0 0 0 0 -5.5191 4.1364 -2.3418 C 0 0 2 0 0 0 -5.9576 3.9844 -1.3530 H 0 0 0 0 0 0 -6.1703 3.2330 -3.3983 C 0 0 2 0 0 0 -5.4551 2.8210 -4.1041 H 0 0 0 0 0 0 -7.1292 4.1965 -4.0919 C 0 0 2 0 0 0 -7.2608 3.9462 -5.1458 H 0 0 0 0 0 0 -6.4989 5.5862 -3.8980 C 0 0 1 0 0 0 -7.2782 6.3370 -3.7563 H 0 0 0 0 0 0 -5.7129 5.4714 -2.7131 O 0 0 0 0 0 0 -5.5855 6.0235 -5.0624 C 0 0 0 0 0 0 -5.4774 7.4330 -5.0895 O 0 0 0 0 0 0 -8.4117 4.1426 -3.4607 O 0 0 0 0 0 0 -6.9581 2.2137 -2.8321 O 0 0 0 0 0 0 -2.0004 3.2180 -6.4614 N 0 0 0 0 0 0 1.2225 1.3457 0.5394 H 0 0 0 0 0 0 1.5928 3.1136 0.1546 H 0 0 0 0 0 0 -1.1581 1.7730 0.4148 H 0 0 0 0 0 0 -1.5050 4.3180 0.8502 H 0 0 0 0 0 0 -0.3012 4.6590 -0.3589 H 0 0 0 0 0 0 -4.5959 5.5805 -4.9838 H 0 0 0 0 0 0 -6.0026 5.7102 -6.0200 H 0 0 0 0 0 0 -4.7652 7.6764 -5.6622 H 0 0 0 0 0 0 -8.8978 4.9192 -3.7024 H 0 0 0 0 0 0 -7.8177 2.6354 -2.7727 H 0 0 0 0 0 0 -2.8850 2.9633 -6.8654 H 0 0 0 0 0 0 -1.1624 2.8604 -6.8915 H 0 0 0 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 2 0 0 0 10 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 28 39 1 0 0 0 29 40 1 0 0 0 29 41 1 0 0 0 M END > ZINC01851216 > 16_S_24_13_18_17 > 18_S_28_16_20_19 > 20_S_27_18_22_21 > 22_S_24_20_25_23 > -91.9162 > 0.000104899 > 1 > 16_S_24_13_18_17 > 18_S_28_16_20_19 > 20_S_27_18_22_21 > 22_S_24_20_25_23 > 16_S_24_13_18_17 > 18_S_28_16_20_19 > 20_S_27_18_22_21 > 22_S_24_20_25_23 > ZINC01851216-1025 $$$$ ZINC01856856 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -2.6757 -1.3522 1.7352 C 0 0 0 0 0 0 -1.5905 -2.1334 1.7813 N 0 0 0 0 0 0 -0.4310 -1.6888 1.2554 C 0 0 0 0 0 0 -0.3908 -0.4034 0.6656 C 0 0 0 0 0 0 -1.6177 0.3119 0.6898 C 0 0 0 0 0 0 -2.7971 -0.1259 1.2185 N 0 0 0 0 0 0 -1.3440 1.5221 0.0692 N 0 0 0 0 0 0 -0.0100 1.4513 -0.2785 C 0 0 0 0 0 0 0.6026 0.3441 0.0475 N 0 0 0 0 0 0 -2.2512 2.6344 -0.1851 C 0 0 1 0 0 0 -1.6732 3.4680 -0.5870 H 0 0 0 0 0 0 -3.3760 2.2744 -1.1764 C 0 0 0 0 0 0 -4.5614 3.1670 -0.7854 C 0 0 2 0 0 0 -4.4601 4.1320 -1.2849 H 0 0 0 0 0 0 -4.3992 3.4080 0.7150 C 0 0 1 0 0 0 -2.9531 3.1306 1.0649 C 0 0 2 0 0 0 -2.7600 2.5821 1.9856 H 0 0 0 0 0 0 -3.5105 4.5241 1.2063 C 0 0 0 0 0 0 -5.4859 2.8303 1.6123 C 0 0 0 0 0 0 -6.7015 3.5077 1.3859 O 0 0 0 0 0 0 -5.7981 2.6045 -1.1925 O 0 0 0 0 0 0 0.6338 -2.4920 1.3168 N 0 0 0 0 0 0 -3.5725 -1.7689 2.1741 H 0 0 0 0 0 0 0.5039 2.2552 -0.7875 H 0 0 0 0 0 0 -3.0743 2.4034 -2.2161 H 0 0 0 0 0 0 -3.6616 1.2289 -1.0481 H 0 0 0 0 0 0 -3.1957 5.2769 0.4871 H 0 0 0 0 0 0 -3.6900 4.8962 2.2130 H 0 0 0 0 0 0 -5.6033 1.7650 1.4060 H 0 0 0 0 0 0 -5.2029 2.9307 2.6606 H 0 0 0 0 0 0 -6.8998 3.3562 0.4666 H 0 0 0 0 0 0 -5.7737 2.4529 -2.1265 H 0 0 0 0 0 0 1.5052 -2.1646 0.9270 H 0 0 0 0 0 0 0.5489 -3.3968 1.7502 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 1 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC01856856 > 10_S_7_16_12_11 > 13_R_21_15_12_14 > 15_R_13_19_16_18 > 16_S_10_15_18_17 > 35.2431 > 8.15927e-05 > 1 > 10_S_7_16_12_11 > 13_R_21_15_12_14 > 15_R_13_19_16_18 > 16_S_10_15_18_17 > 10_S_7_16_12_11 > 13_R_21_15_12_14 > 15_R_13_19_16_18 > 16_S_10_15_18_17 > ZINC01856856-1026 $$$$ ZINC01857650 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.6357 1.6761 0.7384 C 0 0 0 0 0 0 -3.9279 2.0179 0.0474 C 0 0 0 0 0 0 -4.1419 3.1692 -0.3438 O 0 0 0 0 0 0 -4.8262 0.9296 -0.1280 N 0 0 0 0 0 0 -4.4964 -0.3910 0.3687 C 0 0 0 0 0 0 -3.2185 -0.5409 0.9872 C 0 0 0 0 0 0 -2.3104 0.5199 1.1544 N 0 0 0 0 0 0 -2.8838 -1.8203 1.4611 C 0 0 0 0 0 0 -3.6992 -2.8622 1.3730 N 0 0 0 0 0 0 -4.8637 -2.6333 0.7936 C 0 0 0 0 0 0 -5.2895 -1.4805 0.2953 N 0 0 0 0 0 0 -1.7075 -2.0456 2.0421 N 0 0 0 0 0 0 -6.1795 1.3094 -0.7434 C 0 0 1 0 0 0 -5.9643 2.1238 -1.4369 H 0 0 0 0 0 0 -6.9508 0.2104 -1.4871 C 0 0 0 0 0 0 -8.0302 -0.2067 -0.4842 C 0 0 1 0 0 0 -7.9364 -1.2605 -0.2191 H 0 0 0 0 0 0 -7.7716 0.6684 0.7661 C 0 0 1 0 0 0 -7.1405 0.1087 1.4578 H 0 0 0 0 0 0 -7.0277 1.7706 0.2591 O 0 0 0 0 0 0 -9.0219 1.1677 1.5111 C 0 0 0 0 0 0 -8.6840 1.5602 2.8308 O 0 0 0 0 0 0 -9.3175 -0.0144 -1.0511 O 0 0 0 0 0 0 -1.9267 2.4955 0.8838 H 0 0 0 0 0 0 -5.5387 -3.4719 0.7118 H 0 0 0 0 0 0 -1.1767 -1.2271 2.2982 H 0 0 0 0 0 0 -1.6017 -2.8721 2.6059 H 0 0 0 0 0 0 -7.3983 0.6655 -2.3719 H 0 0 0 0 0 0 -6.3026 -0.5928 -1.8343 H 0 0 0 0 0 0 -9.4871 1.9911 0.9677 H 0 0 0 0 0 0 -9.7613 0.3689 1.5802 H 0 0 0 0 0 0 -9.4134 2.0366 3.1965 H 0 0 0 0 0 0 -9.4211 -0.6077 -1.7798 H 0 0 0 0 0 0 1 7 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC01857650 > 13_R_20_4_15_14 > 16_S_23_18_15_17 > 18_S_20_16_21_19 > -35.2613 > 0.000123202 > 1 > 13_R_20_4_15_14 > 16_S_23_18_15_17 > 18_S_20_16_21_19 > 13_R_20_4_15_14 > 16_S_23_18_15_17 > 18_S_20_16_21_19 > ZINC01857650-1027 $$$$ ZINC01858627 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -4.9125 0.6144 2.9025 C 0 0 0 0 0 0 -4.3895 0.8114 1.4724 C 0 0 0 0 0 0 -2.9437 1.3247 1.4418 C 0 0 0 0 0 0 -2.4232 1.5209 0.0065 C 0 0 0 0 0 0 -1.0417 2.0112 -0.0112 N 0 0 0 0 0 0 0.0465 1.2213 -0.0291 C 0 0 0 0 0 0 0.0866 -0.0055 -0.0331 O 0 0 0 0 0 0 1.0972 2.0355 -0.0417 N 0 0 0 0 0 0 2.0916 1.8660 -0.0544 H 0 0 0 0 0 0 0.6339 3.3410 -0.0314 N 0 0 0 0 0 0 1.2990 4.0995 -0.0368 H 0 0 0 0 0 0 -0.6949 3.3106 -0.0126 C 0 0 0 0 0 0 -1.4371 4.2881 0.0008 O 0 0 0 0 0 0 -6.3584 0.1011 2.9331 C 0 0 0 0 0 0 -6.8788 -0.0952 4.3684 C 0 0 0 0 0 0 -8.2603 -0.5855 4.3861 N 0 0 0 0 0 0 -9.3485 0.2045 4.4044 C 0 0 0 0 0 0 -9.3885 1.4312 4.4088 O 0 0 0 0 0 0 -10.3992 -0.6097 4.4169 N 0 0 0 0 0 0 -11.3935 -0.4401 4.4299 H 0 0 0 0 0 0 -9.9360 -1.9152 4.4062 N 0 0 0 0 0 0 -10.6011 -2.6737 4.4115 H 0 0 0 0 0 0 -8.6071 -1.8849 4.3872 C 0 0 0 0 0 0 -7.8650 -2.8624 4.3734 O 0 0 0 0 0 0 -4.2671 -0.0882 3.4317 H 0 0 0 0 0 0 -4.8515 1.5590 3.4450 H 0 0 0 0 0 0 -5.0350 1.5140 0.9432 H 0 0 0 0 0 0 -4.4505 -0.1332 0.9299 H 0 0 0 0 0 0 -2.2998 0.6208 1.9716 H 0 0 0 0 0 0 -2.8848 2.2695 1.9848 H 0 0 0 0 0 0 -3.0651 2.2220 -0.5301 H 0 0 0 0 0 0 -2.4823 0.5796 -0.5432 H 0 0 0 0 0 0 -7.0023 0.8051 2.4034 H 0 0 0 0 0 0 -6.4173 -0.8436 2.3900 H 0 0 0 0 0 0 -6.2369 -0.7964 4.9049 H 0 0 0 0 0 0 -6.8196 0.8460 4.9182 H 0 0 0 0 0 0 1 2 1 0 0 0 1 14 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 23 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 M END > ZINC01858627 > 2.83454 > 0.000138718 > 1 > ZINC01858627-1028 $$$$ ZINC01859288 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.2543 0.4030 0.5009 C 0 0 0 0 0 0 -0.8044 1.6923 1.6481 S 0 0 0 0 0 0 -0.3662 2.9971 1.1354 O 0 0 0 0 0 0 -2.2036 1.4277 2.0011 O 0 0 0 0 0 0 0.1464 1.2836 2.9765 O 0 0 0 0 0 0 1.3737 1.9838 3.0693 C 0 0 0 0 0 0 2.1340 1.4834 4.3047 C 0 0 1 0 0 0 2.0607 0.3964 4.3509 H 0 0 0 0 0 0 3.6097 1.8897 4.3996 C 0 0 2 0 0 0 4.2528 1.2619 3.7809 H 0 0 0 0 0 0 3.9245 1.7414 5.8905 C 0 0 2 0 0 0 4.3869 0.7809 6.1173 H 0 0 0 0 0 0 2.5296 1.8696 6.5392 C 0 0 1 0 0 0 2.4824 2.7002 7.2468 H 0 0 0 0 0 0 1.6149 2.0586 5.4976 O 0 0 0 0 0 0 2.1128 0.6302 7.3058 N 0 0 0 0 0 0 1.2837 0.7805 8.4519 C 0 0 0 0 0 0 0.9637 1.8699 8.9164 O 0 0 0 0 0 0 0.8743 -0.3736 9.0102 N 0 0 0 0 0 0 0.3033 -0.2990 9.8339 H 0 0 0 0 0 0 1.1420 -1.6127 8.5552 C 0 0 0 0 0 0 0.7310 -2.6194 9.1269 O 0 0 0 0 0 0 1.9610 -1.7086 7.3148 C 0 0 0 0 0 0 2.4005 -0.6383 6.7352 N 0 0 0 0 0 0 4.8046 2.7855 6.2465 O 0 0 0 0 0 0 3.7602 3.2525 4.0084 O 0 0 0 0 0 0 -0.4556 -0.5643 0.9535 H 0 0 0 0 0 0 0.8055 0.5332 0.3042 H 0 0 0 0 0 0 -0.8250 0.5139 -0.4177 H 0 0 0 0 0 0 1.9586 1.8046 2.1668 H 0 0 0 0 0 0 1.1947 3.0580 3.1355 H 0 0 0 0 0 0 2.1813 -2.6927 6.9009 H 0 0 0 0 0 0 4.8261 3.3366 5.4660 H 0 0 0 0 0 0 3.0419 3.7302 4.4086 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 32 1 0 0 0 25 33 1 0 0 0 26 34 1 0 0 0 M END > ZINC01859288 > 7_S_15_9_6_8 > 9_R_26_11_7_10 > 11_R_25_13_9_12 > 13_R_15_16_11_14 > -40.5508 > 9.09488e-05 > 1 > 7_S_15_9_6_8 > 9_R_26_11_7_10 > 11_R_25_13_9_12 > 13_R_15_16_11_14 > 7_S_15_9_6_8 > 9_R_26_11_7_10 > 11_R_25_13_9_12 > 13_R_15_16_11_14 > ZINC01859288-1029 $$$$ ZINC01860554 3D Structure written by MMmdl. 24 25 0 0 1 0 999 V2000 -0.0366 1.0579 0.0058 C 0 0 0 0 0 0 -0.7460 1.6048 1.2466 C 0 0 0 0 0 0 -2.0177 0.9795 1.3581 O 0 0 0 0 0 0 -2.7997 1.3746 2.3939 C 0 0 0 0 0 0 -4.0969 0.8519 2.6090 C 0 0 0 0 0 0 -4.6236 1.4011 3.6708 N 0 0 0 0 0 0 -3.6350 2.2918 4.1369 O 0 0 0 0 0 0 -2.4936 2.2556 3.3132 N 0 0 0 0 0 0 -4.7508 -0.1062 1.8287 N 0 0 0 0 0 0 -0.6802 1.5732 -1.1522 O 0 0 0 0 0 0 -0.1953 1.1609 -2.3503 C 0 0 0 0 0 0 -0.7566 1.5768 -3.5809 C 0 0 0 0 0 0 -0.0993 1.0351 -4.5713 N 0 0 0 0 0 0 0.9007 0.2587 -3.9508 O 0 0 0 0 0 0 0.8183 0.3557 -2.5485 N 0 0 0 0 0 0 -1.8468 2.4347 -3.7536 N 0 0 0 0 0 0 -0.0508 -0.0335 0.0141 H 0 0 0 0 0 0 1.0071 1.3769 0.0140 H 0 0 0 0 0 0 -0.1511 1.3799 2.1336 H 0 0 0 0 0 0 -0.8430 2.6898 1.1775 H 0 0 0 0 0 0 -4.2957 -0.5094 1.0239 H 0 0 0 0 0 0 -5.6739 -0.4301 2.0706 H 0 0 0 0 0 0 -2.3140 2.8371 -2.9552 H 0 0 0 0 0 0 -2.1676 2.6870 -4.6750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 10 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 9 21 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 23 1 0 0 0 16 24 1 0 0 0 M END > ZINC01860554 > -2.87616 > 0.000128656 > 1 > ZINC01860554-1030 $$$$ ZINC01862480 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -4.9288 2.3075 2.6514 C 0 0 0 0 0 0 -3.7560 1.9908 1.7241 C 0 0 0 0 0 0 -3.7760 0.9271 1.1020 O 0 0 0 0 0 0 -2.7582 2.9073 1.6437 N 0 0 0 0 0 0 -1.5671 2.7347 0.7925 C 0 0 1 0 0 0 -0.9450 3.6248 0.9108 H 0 0 0 0 0 0 -0.6786 1.5421 1.1660 C 0 0 0 0 0 0 0.1636 1.2966 -0.0871 C 0 0 0 0 0 0 -0.7088 1.7209 -1.2845 C 0 0 2 0 0 0 -0.1009 2.3233 -1.9616 H 0 0 0 0 0 0 -1.8435 2.6014 -0.7161 C 0 0 0 0 0 0 -1.2055 0.5711 -2.0319 N 0 0 0 0 0 0 -2.0350 -0.4290 -1.5648 C 0 0 0 0 0 0 -2.3311 -1.3689 -2.4262 N 0 0 0 0 0 0 -1.6548 -0.9731 -3.5711 C 0 0 0 0 0 0 -0.9400 0.2342 -3.3487 C 0 0 0 0 0 0 -0.1637 0.8893 -4.2614 N 0 0 0 0 0 0 -0.1507 0.2561 -5.4375 C 0 0 0 0 0 0 -0.7728 -0.8768 -5.7848 N 0 0 0 0 0 0 -1.5337 -1.5150 -4.8718 C 0 0 0 0 0 0 -2.1443 -2.6436 -5.2415 N 0 0 0 0 0 0 -2.7887 4.0519 2.3605 O 0 5 0 0 0 0 -5.3966 3.2409 2.3395 H 0 0 0 0 0 0 -5.6731 1.5138 2.6396 H 0 0 0 0 0 0 -4.5622 2.4392 3.6691 H 0 0 0 0 0 0 -1.2687 0.6564 1.3913 H 0 0 0 0 0 0 -0.0741 1.7589 2.0469 H 0 0 0 0 0 0 0.5231 0.2693 -0.1520 H 0 0 0 0 0 0 1.0437 1.9397 -0.0444 H 0 0 0 0 0 0 -1.8566 3.5894 -1.1768 H 0 0 0 0 0 0 -2.8225 2.1693 -0.9154 H 0 0 0 0 0 0 -2.4092 -0.4360 -0.5508 H 0 0 0 0 0 0 0.4419 0.7237 -6.2113 H 0 0 0 0 0 0 -2.7238 -3.1078 -4.5572 H 0 0 0 0 0 0 -2.0419 -2.9828 -6.1825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M CHG 1 22 -1 M END > ZINC01862480 > 5_S_4_11_7_6 > 9_R_12_11_8_10 > -4.31757 > 7.08339e-05 > 1 > 5_S_4_11_7_6 > 9_R_12_11_8_10 > 5_S_4_11_7_6 > 9_R_12_11_8_10 > ZINC01862480-1031 $$$$ ZINC01864227 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.1608 3.3042 -5.0440 C 0 0 0 0 0 0 3.3207 3.5965 -4.0890 C 0 0 0 0 0 0 3.7613 4.8922 -4.3050 O 0 0 0 0 0 0 3.2663 5.6506 -3.2239 C 0 0 0 0 0 0 3.2840 4.6224 -2.0883 C 0 0 2 0 0 0 4.3257 4.4620 -1.8033 H 0 0 0 0 0 0 2.8525 3.4735 -2.7896 O 0 0 0 0 0 0 2.4519 4.9563 -0.8070 C 0 0 1 0 0 0 0.9627 5.1227 -1.1025 C 0 0 0 0 0 0 0.4848 6.1451 -1.5935 O 0 0 0 0 0 0 0.2964 4.0425 -0.7084 O 0 0 0 0 0 0 1.0911 3.0794 -0.0214 C 0 0 2 0 0 0 0.5953 2.8081 0.9126 H 0 0 0 0 0 0 2.4187 3.8442 0.2913 C 0 0 2 0 0 0 2.2856 4.3977 1.7182 C 0 0 0 0 0 0 2.9574 3.9433 2.6978 N 0 0 0 0 0 0 2.5740 4.6705 3.8657 O 0 0 0 0 0 0 3.5646 2.9997 0.2291 O 0 0 0 0 0 0 1.1691 1.8034 -0.8930 C 0 0 0 0 0 0 0.0468 0.9825 -0.6218 O 0 0 0 0 0 0 2.9470 6.2092 -0.3451 O 0 0 0 0 0 0 4.5039 2.6442 -4.2765 C 0 0 0 0 0 0 2.4936 3.4106 -6.0767 H 0 0 0 0 0 0 1.7974 2.2882 -4.8898 H 0 0 0 0 0 0 1.3426 4.0017 -4.8641 H 0 0 0 0 0 0 2.2608 5.9918 -3.4693 H 0 0 0 0 0 0 3.8906 6.5212 -3.0222 H 0 0 0 0 0 0 1.5620 5.2117 1.8298 H 0 0 0 0 0 0 3.1332 4.3003 4.5357 H 0 0 0 0 0 0 3.9417 3.0454 1.1019 H 0 0 0 0 0 0 2.0603 1.2177 -0.6673 H 0 0 0 0 0 0 1.1868 2.0284 -1.9572 H 0 0 0 0 0 0 0.0749 0.2295 -1.1934 H 0 0 0 0 0 0 2.4950 6.8729 -0.8525 H 0 0 0 0 0 0 5.3001 2.8950 -3.5755 H 0 0 0 0 0 0 4.1881 1.6164 -4.0977 H 0 0 0 0 0 0 4.8911 2.7273 -5.2922 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC01864227 > 5_S_7_8_4_6 > 8_S_21_9_14_5 > 12_S_11_14_19_13 > 14_R_18_8_12_15 > 58.8763 > 4.96609e-05 > 1 > 5_S_7_8_4_6 > 8_S_21_9_14_5 > 12_S_11_14_19_13 > 14_R_18_8_12_15 > 5_S_7_8_4_6 > 8_S_21_9_14_5 > 12_S_11_14_19_13 > 14_R_18_8_12_15 > ZINC01864227-1032 $$$$ ZINC01865660 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 4.1210 -0.2930 -0.0458 C 0 0 0 0 0 0 3.4893 -1.4755 -0.0415 N 0 0 0 0 0 0 2.1454 -1.5072 0.0296 C 0 0 0 0 0 0 1.4391 -0.2777 0.0884 C 0 0 0 0 0 0 0.0349 0.0039 0.1594 C 0 0 0 0 0 0 0.0583 1.3748 0.2032 C 0 0 0 0 0 0 1.3155 1.9154 0.1692 N 0 0 0 0 0 0 2.2388 0.8941 0.0832 C 0 0 0 0 0 0 3.5988 0.9390 0.0052 N 0 0 0 0 0 0 1.4437 3.3904 0.1877 C 0 0 1 0 0 0 1.9743 3.6554 -0.7278 H 0 0 0 0 0 0 -0.0220 3.9193 0.2934 C 0 0 1 0 0 0 -0.1974 4.5907 -0.5482 H 0 0 0 0 0 0 -1.2366 2.5288 0.2550 S 0 0 0 0 0 0 -0.0067 4.6979 1.6124 C 0 0 2 0 0 0 -0.5397 5.6450 1.5168 H 0 0 0 0 0 0 1.4911 4.9309 1.8695 C 0 0 2 0 0 0 1.8158 5.7823 1.2673 H 0 0 0 0 0 0 2.1038 3.7569 1.3562 O 0 0 0 0 0 0 1.9009 5.1375 3.3349 C 0 0 0 0 0 0 3.2510 5.5547 3.3632 O 0 0 0 0 0 0 -0.6132 3.9594 2.6613 O 0 0 0 0 0 0 -1.0868 -0.9587 0.1279 C 0 0 0 0 0 0 -1.0334 -2.0250 -0.4739 O 0 0 0 0 0 0 -2.1753 -0.6462 0.8169 N 0 0 0 0 0 0 1.6051 -2.7227 0.0487 N 0 0 0 0 0 0 5.1984 -0.3407 -0.1048 H 0 0 0 0 0 0 1.2829 5.9067 3.7993 H 0 0 0 0 0 0 1.7730 4.2216 3.9138 H 0 0 0 0 0 0 3.7585 4.8752 2.9404 H 0 0 0 0 0 0 -1.2418 3.3733 2.2598 H 0 0 0 0 0 0 -2.2320 0.2400 1.2926 H 0 0 0 0 0 0 -2.9413 -1.2999 0.8171 H 0 0 0 0 0 0 0.6169 -2.7900 -0.1932 H 0 0 0 0 0 0 2.1862 -3.4927 -0.2394 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 32 1 0 0 0 25 33 1 0 0 0 26 34 1 0 0 0 26 35 1 0 0 0 M END > ZINC01865660 > 10_R_19_7_12_11 > 12_S_14_10_15_13 > 15_S_22_12_17_16 > 17_R_19_15_20_18 > -6.76881 > 7.9552e-05 > 1 > 10_R_19_7_12_11 > 12_S_14_10_15_13 > 15_S_22_12_17_16 > 17_R_19_15_20_18 > 10_R_19_7_12_11 > 12_S_14_10_15_13 > 15_S_22_12_17_16 > 17_R_19_15_20_18 > ZINC01865660-1033 $$$$ ZINC01865752 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.7967 3.7237 -3.2440 C 0 0 0 0 0 0 0.9268 4.8996 -3.5889 C 0 0 0 0 0 0 1.0133 5.5844 -5.0993 S 0 0 0 0 0 0 0.1090 5.3181 -2.5864 N 0 0 0 0 0 0 -0.4769 6.1140 -2.7710 H 0 0 0 0 0 0 0.0110 4.7875 -1.3521 C 0 0 0 0 0 0 -0.7472 5.2565 -0.5105 O 0 0 0 0 0 0 0.8340 3.6504 -1.1243 N 0 0 0 0 0 0 1.7493 3.1514 -2.0872 N 0 0 0 0 0 0 0.9191 3.0565 0.2570 C 0 0 1 0 0 0 0.1177 3.4931 0.8574 H 0 0 0 0 0 0 0.8478 1.5185 0.2192 C 0 0 1 0 0 0 0.6335 1.1501 -0.7852 H 0 0 0 0 0 0 2.2421 1.1095 0.6846 C 0 0 1 0 0 0 2.8923 0.9701 -0.1808 H 0 0 0 0 0 0 2.7049 2.3225 1.5023 C 0 0 2 0 0 0 2.2488 2.2993 2.4944 H 0 0 0 0 0 0 2.1660 3.4130 0.7695 O 0 0 0 0 0 0 4.2330 2.4602 1.5925 C 0 0 0 0 0 0 4.5849 3.3444 2.6403 O 0 0 0 0 0 0 2.1758 -0.0760 1.4626 O 0 0 0 0 0 0 -0.1303 0.9992 1.1062 O 0 0 0 0 0 0 2.4901 3.3462 -3.9970 H 0 0 0 0 0 0 4.6790 1.4884 1.8098 H 0 0 0 0 0 0 4.6481 2.8032 0.6440 H 0 0 0 0 0 0 5.5194 3.4840 2.6247 H 0 0 0 0 0 0 1.6260 0.1340 2.2074 H 0 0 0 0 0 0 -0.0735 0.0553 1.0409 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 25 1 0 0 0 20 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 M END > ZINC01865752 > 10_R_18_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 27.8549 > 8.87697e-05 > 1 > 10_R_18_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 10_R_18_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > ZINC01865752-1034 $$$$ ZINC01866106 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -4.3651 -1.3170 1.5960 C 0 0 0 0 0 0 -5.0330 -1.5478 0.3726 C 0 0 0 0 0 0 -4.4308 -1.2058 -0.8643 C 0 0 0 0 0 0 -3.1483 -0.6223 -0.8616 C 0 0 0 0 0 0 -2.4835 -0.3868 0.3572 C 0 0 0 0 0 0 -3.0832 -0.7333 1.6033 C 0 0 0 0 0 0 -2.2556 -0.4237 2.6645 N 0 0 0 0 0 0 -1.2031 0.0970 2.0345 C 0 0 0 0 0 0 -1.2538 0.1594 0.6887 N 0 0 0 0 0 0 -0.2004 0.6458 -0.2600 C 0 0 1 0 0 0 -0.6218 0.5092 -1.2556 H 0 0 0 0 0 0 0.2407 2.0999 0.0006 C 0 0 2 0 0 0 0.2632 2.6144 -0.9626 H 0 0 0 0 0 0 1.6426 1.9257 0.5587 C 0 0 1 0 0 0 1.6209 1.7821 1.6409 H 0 0 0 0 0 0 2.1045 0.6351 -0.1268 C 0 0 2 0 0 0 2.3695 0.8396 -1.1666 H 0 0 0 0 0 0 0.9251 -0.1605 -0.0822 O 0 0 0 0 0 0 3.2344 -0.1023 0.6135 C 0 0 0 0 0 0 3.9073 -0.9766 -0.2709 O 0 0 0 0 0 0 2.4036 3.0682 0.2156 O 0 0 0 0 0 0 -0.5357 2.8302 0.9259 O 0 0 0 0 0 0 -5.0761 -1.4349 -2.0217 N 0 0 0 0 0 0 -6.2830 -1.9897 -1.9641 C 0 0 0 0 0 0 -6.9392 -2.3435 -0.8632 N 0 0 0 0 0 0 -6.3152 -2.1243 0.2960 C 0 0 0 0 0 0 -7.0108 -2.4923 1.3766 N 0 0 0 0 0 0 -4.8183 -1.5849 2.5374 H 0 0 0 0 0 0 -2.6851 -0.3592 -1.8002 H 0 0 0 0 0 0 -0.3400 0.4488 2.5791 H 0 0 0 0 0 0 3.9664 0.6097 0.9959 H 0 0 0 0 0 0 2.8403 -0.6516 1.4698 H 0 0 0 0 0 0 4.4031 -1.6060 0.2314 H 0 0 0 0 0 0 3.3186 2.8869 0.3703 H 0 0 0 0 0 0 -0.1104 3.6725 1.0238 H 0 0 0 0 0 0 -6.7827 -2.1646 -2.9050 H 0 0 0 0 0 0 -6.7371 -2.1802 2.2931 H 0 0 0 0 0 0 -7.9740 -2.7558 1.2440 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 26 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 23 2 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 36 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 37 1 0 0 0 27 38 1 0 0 0 M END > ZINC01866106 > 10_R_18_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > -44.3529 > 0.000118819 > 1 > 10_R_18_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 10_R_18_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > ZINC01866106-1035 $$$$ ZINC01866460 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.4444 2.8663 0.0727 C 0 0 0 0 0 0 -1.2010 1.5050 0.3366 C 0 0 0 0 0 0 0.1203 1.0161 0.3577 C 0 0 0 0 0 0 1.2111 1.8833 0.1146 C 0 0 0 0 0 0 0.9629 3.2603 -0.1514 C 0 0 0 0 0 0 -0.3666 3.7403 -0.1703 C 0 0 0 0 0 0 2.0130 4.0959 -0.3830 N 0 3 0 0 0 0 3.2796 3.6258 -0.3614 C 0 0 0 0 0 0 3.5339 2.2639 -0.1053 C 0 0 0 0 0 0 2.4944 1.4183 0.1328 N 0 3 0 0 0 0 2.7299 0.1967 0.3801 O 0 5 0 0 0 0 4.9564 1.7193 -0.0813 C 0 0 2 0 0 0 4.9409 0.7823 -0.6410 H 0 0 0 0 0 0 5.4438 1.4350 1.3601 C 0 0 1 0 0 0 4.6362 0.9845 1.9401 H 0 0 0 0 0 0 6.6554 0.4809 1.3879 C 0 0 2 0 0 0 6.4552 -0.3984 0.7719 H 0 0 0 0 0 0 7.0649 0.0094 2.7930 C 0 0 0 0 0 0 8.3405 -0.6104 2.6878 O 0 0 0 0 0 0 7.7933 1.1534 0.8755 O 0 0 0 0 0 0 5.8504 2.6494 1.9693 O 0 0 0 0 0 0 5.9063 2.5630 -0.7253 O 0 0 0 0 0 0 1.8295 5.3231 -0.6229 O 0 5 0 0 0 0 -2.4572 3.2441 0.0559 H 0 0 0 0 0 0 -2.0268 0.8329 0.5233 H 0 0 0 0 0 0 0.3002 -0.0299 0.5602 H 0 0 0 0 0 0 -0.5553 4.7852 -0.3720 H 0 0 0 0 0 0 4.0625 4.3459 -0.5517 H 0 0 0 0 0 0 7.1296 0.8482 3.4890 H 0 0 0 0 0 0 6.3295 -0.6897 3.1949 H 0 0 0 0 0 0 8.5850 -0.9455 3.5402 H 0 0 0 0 0 0 8.5129 0.6545 1.2650 H 0 0 0 0 0 0 6.6688 2.8748 1.5407 H 0 0 0 0 0 0 6.7617 2.1886 -0.5219 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M CHG 4 7 1 10 1 11 -1 23 -1 M END > ZINC01866460 > 12_R_22_14_9_13 > 14_S_21_16_12_15 > 16_S_20_14_18_17 > 23.5713 > 0.000115983 > 1 > 12_R_22_14_9_13 > 14_S_21_16_12_15 > 16_S_20_14_18_17 > 12_R_22_14_9_13 > 14_S_21_16_12_15 > 16_S_20_14_18_17 > ZINC01866460-1036 $$$$ ZINC01868252 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.1653 5.2764 -1.6356 C 0 0 0 0 0 0 1.9472 5.4003 -2.8037 N 0 0 0 0 0 0 2.4629 6.2489 -2.9687 H 0 0 0 0 0 0 2.0651 4.4352 -3.7458 C 0 0 0 0 0 0 2.7633 4.5829 -4.7462 O 0 0 0 0 0 0 1.2904 3.2441 -3.4374 C 0 0 0 0 0 0 0.5682 3.1770 -2.3265 C 0 0 0 0 0 0 0.4837 4.1991 -1.3759 N 0 0 0 0 0 0 -0.0357 1.9508 -2.2658 N 0 0 0 0 0 0 0.3935 1.1982 -3.4459 C 0 0 0 0 0 0 0.1389 -0.0200 -3.7956 N 0 0 0 0 0 0 -0.6263 -0.7383 -2.8366 O 0 0 0 0 0 0 1.1951 2.0824 -4.1509 N 0 0 0 0 0 0 1.7216 1.9228 -4.9949 H 0 0 0 0 0 0 -0.9539 1.4885 -1.1831 C 0 0 1 0 0 0 -1.6586 0.7532 -1.5625 H 0 0 0 0 0 0 -0.2113 0.9178 0.0441 C 0 0 2 0 0 0 -0.6363 -0.0596 0.2788 H 0 0 0 0 0 0 -0.5237 1.9229 1.1391 C 0 0 1 0 0 0 0.2019 2.7390 1.1247 H 0 0 0 0 0 0 -1.8945 2.4572 0.7169 C 0 0 2 0 0 0 -2.6779 1.7432 0.9797 H 0 0 0 0 0 0 -1.7868 2.5426 -0.6947 O 0 0 0 0 0 0 -2.2045 3.8663 1.2347 C 0 0 0 0 0 0 -3.5298 4.1873 0.8764 O 0 0 0 0 0 0 -0.5205 1.2702 2.3994 O 0 0 0 0 0 0 1.2008 0.8140 -0.0356 O 0 0 0 0 0 0 1.1847 6.1498 -0.9819 H 0 0 0 0 0 0 -0.6362 -1.6059 -3.2138 H 0 0 0 0 0 0 -2.1144 3.9098 2.3204 H 0 0 0 0 0 0 -1.5134 4.5987 0.8149 H 0 0 0 0 0 0 -3.6076 4.0196 -0.0545 H 0 0 0 0 0 0 -0.7820 1.8893 3.0645 H 0 0 0 0 0 0 1.4860 0.5106 0.8128 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 27 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 24 31 1 0 0 0 25 32 1 0 0 0 26 33 1 0 0 0 27 34 1 0 0 0 M END > ZINC01868252 > 15_R_23_9_17_16 > 17_S_27_15_19_18 > 19_R_26_17_21_20 > 21_R_23_19_24_22 > 12.5639 > 0.000139321 > 1 > 15_R_23_9_17_16 > 17_S_27_15_19_18 > 19_R_26_17_21_20 > 21_R_23_19_24_22 > 15_R_23_9_17_16 > 17_S_27_15_19_18 > 19_R_26_17_21_20 > 21_R_23_19_24_22 > ZINC01868252-1037 $$$$ ZINC01878897 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.8019 -0.9960 -0.6886 C 0 0 0 0 0 0 0.7232 -2.3804 -0.0207 C 0 0 0 0 0 0 -0.6303 -2.8151 -0.0270 O 0 0 0 0 0 0 -1.4907 -1.9644 0.7196 C 0 0 0 0 0 0 -1.4839 -0.5668 0.0747 C 0 0 0 0 0 0 -0.0241 1.3508 -0.5126 C 0 0 0 0 0 0 1.3241 1.9999 -0.3044 C 0 0 0 0 0 0 2.1212 2.1066 0.8113 C 0 0 0 0 0 0 3.2649 2.8256 0.4758 N 0 0 0 0 0 0 3.1994 3.1862 -0.7631 N 0 0 0 0 0 0 2.0378 2.7086 -1.2725 N 0 0 0 0 0 0 1.6932 2.9949 -2.6198 C 0 0 0 0 0 0 2.6308 3.0963 -3.6977 C 0 0 0 0 0 0 2.0046 3.3402 -4.8167 N 0 0 0 0 0 0 0.6485 3.4094 -4.4616 O 0 0 0 0 0 0 0.4828 3.1850 -3.0854 N 0 0 0 0 0 0 4.0227 2.9298 -3.6730 N 0 0 0 0 0 0 1.8670 1.5337 2.1677 C 0 0 0 0 0 0 1.0326 0.6394 2.3490 O 0 0 0 0 0 0 2.5944 2.0793 3.1474 N 0 0 0 0 0 0 2.4368 1.6844 4.4779 N 0 0 0 0 0 0 0.5219 -1.0751 -1.7408 H 0 0 0 0 0 0 1.8338 -0.6426 -0.6610 H 0 0 0 0 0 0 1.1088 -2.3502 1.0002 H 0 0 0 0 0 0 1.3307 -3.1008 -0.5698 H 0 0 0 0 0 0 -1.1724 -1.9215 1.7630 H 0 0 0 0 0 0 -2.4987 -2.3810 0.7106 H 0 0 0 0 0 0 -2.1139 0.1056 0.6597 H 0 0 0 0 0 0 -1.9154 -0.6177 -0.9270 H 0 0 0 0 0 0 -0.3057 1.3241 -1.5639 H 0 0 0 0 0 0 -0.7779 1.9623 -0.0132 H 0 0 0 0 0 0 4.5415 2.9700 -2.8077 H 0 0 0 0 0 0 4.5431 3.1602 -4.5089 H 0 0 0 0 0 0 3.2609 2.8090 2.9195 H 0 0 0 0 0 0 1.6645 1.0207 4.5386 H 0 0 0 0 0 0 3.2840 1.2224 4.8066 H 0 0 0 0 0 0 -0.0990 -0.0388 0.0045 N 0 3 0 0 0 0 0.2265 0.0264 0.9720 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 6 37 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC01878897 > 42.2565 > 9.07872e-05 > 1 > ZINC01878897-1038 $$$$ ZINC01878899 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -3.2124 8.6399 1.2470 C 0 0 0 0 0 0 -3.4451 7.1588 1.5870 C 0 0 0 0 0 0 -2.2193 5.1409 2.3451 C 0 0 0 0 0 0 -1.8617 5.4944 3.7976 C 0 0 0 0 0 0 -1.8821 6.0157 0.0377 C 0 0 0 0 0 0 -0.5021 5.4321 -0.1500 C 0 0 0 0 0 0 0.7343 5.9570 0.1290 C 0 0 0 0 0 0 1.7083 5.0484 -0.2748 N 0 0 0 0 0 0 1.1376 3.9965 -0.7656 N 0 0 0 0 0 0 -0.2033 4.1864 -0.7007 N 0 0 0 0 0 0 -1.0848 3.1586 -1.1213 C 0 0 0 0 0 0 -0.8423 2.2625 -2.2108 C 0 0 0 0 0 0 -1.8455 1.4373 -2.3420 N 0 0 0 0 0 0 -2.7432 1.7958 -1.3237 O 0 0 0 0 0 0 -2.2434 2.8749 -0.5770 N 0 0 0 0 0 0 0.2529 2.2153 -3.0840 N 0 0 0 0 0 0 1.0084 7.2566 0.8071 C 0 0 0 0 0 0 0.1066 7.8781 1.3789 O 0 0 0 0 0 0 2.2778 7.6696 0.7432 N 0 0 0 0 0 0 2.6866 8.8547 1.3589 N 0 0 0 0 0 0 -4.1212 9.2183 1.4210 H 0 0 0 0 0 0 -2.4313 9.0773 1.8710 H 0 0 0 0 0 0 -2.9345 8.7967 0.2048 H 0 0 0 0 0 0 -4.2430 6.7441 0.9680 H 0 0 0 0 0 0 -3.8153 7.1174 2.6120 H 0 0 0 0 0 0 -3.1892 4.6420 2.2955 H 0 0 0 0 0 0 -1.4916 4.4014 2.0094 H 0 0 0 0 0 0 -1.8272 4.5931 4.4120 H 0 0 0 0 0 0 -0.8800 5.9659 3.8652 H 0 0 0 0 0 0 -2.5870 6.1641 4.2600 H 0 0 0 0 0 0 -1.9280 6.9305 -0.5535 H 0 0 0 0 0 0 -2.6589 5.3768 -0.3791 H 0 0 0 0 0 0 0.3082 1.4738 -3.7693 H 0 0 0 0 0 0 1.0936 2.7550 -2.9370 H 0 0 0 0 0 0 2.9667 7.0825 0.2860 H 0 0 0 0 0 0 2.9632 9.5362 0.6532 H 0 0 0 0 0 0 1.9033 9.2415 1.8863 H 0 0 0 0 0 0 -2.2099 6.3367 1.4557 N 0 3 0 0 0 0 -1.4421 6.9309 1.7655 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 38 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 38 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC01878899 > 41.464 > 0.000113342 > 1 > ZINC01878899-1039 $$$$ ZINC01882523 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 1.0209 7.2454 0.5164 C 0 0 0 0 0 0 1.8985 6.7926 -0.6653 C 0 0 0 0 0 0 3.1304 6.3330 -0.1539 O 0 0 0 0 0 0 -0.1711 8.0123 0.1138 N 0 0 0 0 0 0 0.1098 9.4141 -0.2485 C 0 0 0 0 0 0 0.3708 10.2910 0.9909 C 0 0 0 0 0 0 -0.1489 11.5856 0.7761 O 0 0 0 0 0 0 -1.3616 7.3984 -0.1952 C 0 0 0 0 0 0 -1.5551 5.8315 -0.7172 S 0 0 0 0 0 0 -2.4915 8.0918 0.1092 N 0 0 0 0 0 0 -2.5861 9.2347 0.8556 N 0 0 0 0 0 0 -3.7166 9.7925 1.1556 C 0 0 0 0 0 0 -3.6805 11.0719 1.9282 C 0 0 0 0 0 0 -2.6208 11.6074 2.2674 O 0 0 0 0 0 0 -4.8696 11.6264 2.2344 N 0 0 0 0 0 0 -6.0890 11.1508 1.9099 C 0 0 0 0 0 0 -7.1109 11.7357 2.2387 O 0 0 0 0 0 0 -6.1320 10.0012 1.2059 N 0 0 0 0 0 0 -5.0790 9.2705 0.7915 C 0 0 0 0 0 0 -5.2425 8.2293 0.1511 O 0 0 0 0 0 0 1.6187 7.8691 1.1814 H 0 0 0 0 0 0 0.7330 6.3818 1.1184 H 0 0 0 0 0 0 1.4220 5.9939 -1.2343 H 0 0 0 0 0 0 2.0961 7.6107 -1.3579 H 0 0 0 0 0 0 3.6429 5.9780 -0.8654 H 0 0 0 0 0 0 0.9688 9.4724 -0.9159 H 0 0 0 0 0 0 -0.7164 9.8215 -0.8329 H 0 0 0 0 0 0 -0.1025 9.8768 1.8826 H 0 0 0 0 0 0 1.4397 10.3501 1.2006 H 0 0 0 0 0 0 -0.8939 11.7089 1.3587 H 0 0 0 0 0 0 -3.3757 7.6502 -0.1312 H 0 0 0 0 0 0 -4.8462 12.4891 2.7561 H 0 0 0 0 0 0 -7.0483 9.6544 0.9666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 M END > ZINC01882523 > -7.24626 > 0.000110743 > 1 > ZINC01882523-1040 $$$$ ZINC01882859 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -4.6543 2.4471 -2.1465 C 0 0 0 0 0 0 -3.3260 2.3486 -2.1332 N 0 0 0 0 0 0 -6.3396 1.2230 -1.8466 H 0 0 0 0 0 0 -3.1530 1.0138 -1.7835 C 0 0 0 0 0 0 -4.3939 0.3489 -1.6305 C 0 0 0 0 0 0 -5.3401 1.3211 -1.8821 N 0 0 0 0 0 0 -4.5917 -0.9550 -1.3131 N 0 0 0 0 0 0 -3.4274 -1.5888 -1.1365 C 0 0 0 0 0 0 -2.1857 -1.1055 -1.2305 N 0 0 0 0 0 0 -2.0287 0.1988 -1.5412 C 0 0 0 0 0 0 -0.3860 0.8245 -1.5900 S 0 0 0 0 0 0 0.0892 0.8735 0.1643 C 0 0 1 0 0 0 0.1166 -0.1645 0.4977 H 0 0 0 0 0 0 1.4912 1.4843 0.3535 C 0 0 2 0 0 0 1.8121 1.3014 1.3811 H 0 0 0 0 0 0 1.4645 2.9941 0.0811 C 0 0 1 0 0 0 1.2776 3.1802 -0.9782 H 0 0 0 0 0 0 0.3789 3.6884 0.9133 C 0 0 1 0 0 0 0.2572 4.7106 0.5514 H 0 0 0 0 0 0 -0.9831 2.9549 0.8205 C 0 0 1 0 0 0 -1.3805 3.1218 -0.1816 H 0 0 0 0 0 0 -0.8194 1.5494 1.0284 O 0 0 0 0 0 0 -2.0108 3.4620 1.8464 C 0 0 0 0 0 0 -3.3290 3.1136 1.4545 O 0 0 0 0 0 0 0.8695 3.7829 2.2352 O 0 0 0 0 0 0 2.7426 3.5022 0.4299 O 0 0 0 0 0 0 2.4388 0.9081 -0.5306 O 0 0 0 0 0 0 -5.1473 3.3841 -2.3688 H 0 0 0 0 0 0 -3.5007 -2.6363 -0.8815 H 0 0 0 0 0 0 -1.7871 3.0609 2.8361 H 0 0 0 0 0 0 -1.9568 4.5485 1.9249 H 0 0 0 0 0 0 -3.9005 3.2471 2.1950 H 0 0 0 0 0 0 1.8076 3.9102 2.1114 H 0 0 0 0 0 0 3.3584 2.8538 0.1020 H 0 0 0 0 0 0 1.9846 0.7325 -1.3459 H 0 0 0 0 0 0 1 28 1 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 4 1 0 0 0 3 6 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 25 33 1 0 0 0 26 34 1 0 0 0 27 35 1 0 0 0 M END > ZINC01882859 > 12_S_11_22_14_13 > 14_S_27_12_16_15 > 16_R_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > -26.2788 > 8.35897e-05 > 1 > 12_S_11_22_14_13 > 14_S_27_12_16_15 > 16_R_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > 12_S_11_22_14_13 > 14_S_27_12_16_15 > 16_R_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > ZINC01882859-1041 $$$$ ZINC01886380 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 4.1026 2.0012 -1.5269 C 0 0 0 0 0 0 3.0780 1.2903 -1.0341 C 0 0 0 0 0 0 2.4573 1.5233 0.3287 C 0 0 0 0 0 0 1.0522 1.9082 0.2082 N 0 0 0 0 0 0 0.5842 3.2035 0.0122 C 0 0 0 0 0 0 1.2887 4.4752 -0.1515 C 0 0 0 0 0 0 2.5005 4.6542 -0.0445 O 0 0 0 0 0 0 0.4588 5.5097 -0.4408 N 0 0 0 0 0 0 0.9117 6.3981 -0.5672 H 0 0 0 0 0 0 -0.9389 5.3934 -0.5695 C 0 0 0 0 0 0 -1.5505 4.2634 -0.3986 N 0 0 0 0 0 0 -0.7396 3.1650 -0.1039 C 0 0 0 0 0 0 -1.1535 1.8705 0.0079 N 0 0 0 0 0 0 -0.0121 1.0794 0.1756 C 0 0 0 0 0 0 -0.0159 -0.1482 0.2540 O 0 0 0 0 0 0 -2.5150 1.2708 -0.1750 C 0 0 2 0 0 0 -2.5384 0.3940 0.4764 H 0 0 0 0 0 0 -2.8120 0.9174 -1.6454 C 0 0 1 0 0 0 -2.7437 -0.1587 -1.8058 H 0 0 0 0 0 0 -4.1949 1.4885 -1.8670 C 0 0 1 0 0 0 -4.8704 0.7880 -2.3581 H 0 0 0 0 0 0 -4.6798 1.8983 -0.4687 C 0 0 1 0 0 0 -5.1634 1.0331 -0.0108 H 0 0 0 0 0 0 -3.4828 2.1785 0.2418 O 0 0 0 0 0 0 -5.6178 3.1155 -0.4429 C 0 0 0 0 0 0 -6.4053 3.0940 0.7329 O 0 0 0 0 0 0 -3.9392 2.5876 -2.7169 O 0 0 0 0 0 0 -2.6721 2.6697 -3.1193 C 0 0 0 0 0 0 -2.2001 3.5116 -3.8767 O 0 0 0 0 0 0 -2.0223 1.6522 -2.5577 O 0 0 0 0 0 0 -1.5737 6.5712 -0.8869 N 0 0 0 0 0 0 4.5101 1.7901 -2.5045 H 0 0 0 0 0 0 4.5463 2.8081 -0.9605 H 0 0 0 0 0 0 2.6524 0.4918 -1.6265 H 0 0 0 0 0 0 3.0147 2.2782 0.8842 H 0 0 0 0 0 0 2.5368 0.6006 0.9065 H 0 0 0 0 0 0 -5.0428 4.0407 -0.5090 H 0 0 0 0 0 0 -6.2930 3.0926 -1.2994 H 0 0 0 0 0 0 -6.7860 3.9498 0.8613 H 0 0 0 0 0 0 -2.5695 6.5932 -1.0539 H 0 0 0 0 0 0 -1.1278 7.4528 -1.0857 H 0 0 0 0 0 0 1 2 2 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 12 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 31 40 1 0 0 0 31 41 1 0 0 0 M END > ZINC01886380 > 16_S_24_13_18_17 > 18_R_30_16_20_19 > 20_R_27_18_22_21 > 22_S_24_20_25_23 > 5.43871 > 5.26631e-05 > 1 > 16_S_24_13_18_17 > 18_R_30_16_20_19 > 20_R_27_18_22_21 > 22_S_24_20_25_23 > 16_S_24_13_18_17 > 18_R_30_16_20_19 > 20_R_27_18_22_21 > 22_S_24_20_25_23 > ZINC01886380-1042 $$$$ ZINC01886380 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 3.9762 2.1766 -1.8714 C 0 0 0 0 0 0 2.9939 1.4091 -1.3778 C 0 0 0 0 0 0 2.4614 1.5188 0.0367 C 0 0 0 0 0 0 1.0645 1.9509 0.0371 N 0 0 0 0 0 0 0.6178 3.2713 0.0047 C 0 0 0 0 0 0 1.3475 4.5476 0.0198 C 0 0 0 0 0 0 2.5730 4.6185 0.0660 O 0 0 0 0 0 0 0.5491 5.7125 -0.0044 N 0 0 0 0 0 0 -2.4656 4.3286 -0.0203 H 0 0 0 0 0 0 -0.7466 5.6315 -0.0289 C 0 0 0 0 0 0 -1.4583 4.4401 -0.0329 N 0 0 0 0 0 0 -0.7096 3.2829 -0.0183 C 0 0 0 0 0 0 -1.1406 1.9906 -0.0101 N 0 0 0 0 0 0 -0.0196 1.1556 0.0381 C 0 0 0 0 0 0 -0.0708 -0.0718 0.0834 O 0 0 0 0 0 0 -2.5403 1.4586 -0.0268 C 0 0 2 0 0 0 -2.6404 0.8805 0.8950 H 0 0 0 0 0 0 -2.8381 0.6305 -1.2910 C 0 0 1 0 0 0 -2.7262 -0.4374 -1.1013 H 0 0 0 0 0 0 -4.2419 1.0631 -1.6655 C 0 0 1 0 0 0 -4.9317 0.2285 -1.7923 H 0 0 0 0 0 0 -4.6687 2.0294 -0.5467 C 0 0 1 0 0 0 -5.1551 1.4546 0.2442 H 0 0 0 0 0 0 -3.4329 2.5302 -0.0537 O 0 0 0 0 0 0 -5.5772 3.1838 -1.0031 C 0 0 0 0 0 0 -6.0989 3.8484 0.1312 O 0 0 0 0 0 0 -4.0389 1.7299 -2.8929 O 0 0 0 0 0 0 -2.7698 1.7530 -3.2923 C 0 0 0 0 0 0 -2.3337 2.2996 -4.2981 O 0 0 0 0 0 0 -2.0724 1.0665 -2.3953 O 0 0 0 0 0 0 -1.5017 6.7747 -0.0488 N 0 0 0 0 0 0 4.3248 2.0580 -2.8865 H 0 0 0 0 0 0 4.4425 2.9420 -1.2657 H 0 0 0 0 0 0 2.5401 0.6574 -2.0087 H 0 0 0 0 0 0 3.0755 2.1977 0.6292 H 0 0 0 0 0 0 2.5483 0.5411 0.5143 H 0 0 0 0 0 0 -5.0365 3.8858 -1.6399 H 0 0 0 0 0 0 -6.4105 2.7917 -1.5883 H 0 0 0 0 0 0 -6.7262 4.4984 -0.1520 H 0 0 0 0 0 0 -2.5060 6.8369 -0.0635 H 0 0 0 0 0 0 -1.0456 7.6762 -0.0524 H 0 0 0 0 0 0 1 2 2 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 12 2 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 31 40 1 0 0 0 31 41 1 0 0 0 M END > ZINC01886380 > 16_S_24_13_18_17 > 18_R_30_16_20_19 > 20_R_27_18_22_21 > 22_S_24_20_25_23 > -10.1665 > 0.000105545 > 1 > 16_S_24_13_18_17 > 18_R_30_16_20_19 > 20_R_27_18_22_21 > 22_S_24_20_25_23 > 16_S_24_13_18_17 > 18_R_30_16_20_19 > 20_R_27_18_22_21 > 22_S_24_20_25_23 > ZINC01886380-1043 $$$$ ZINC01886380 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 4.3227 2.2013 -1.2308 C 0 0 0 0 0 0 3.1314 1.6050 -1.0718 C 0 0 0 0 0 0 2.3685 1.5486 0.2364 C 0 0 0 0 0 0 0.9680 1.9365 0.0620 N 0 0 0 0 0 0 0.4861 3.2394 -0.1857 C 0 0 0 0 0 0 1.1361 4.4650 -0.3623 C 0 0 0 0 0 0 2.4908 4.5536 -0.3127 O 0 0 0 0 0 0 0.4194 5.5747 -0.6057 N 0 0 0 0 0 0 2.8650 3.6889 -0.4049 H 0 0 0 0 0 0 -0.8959 5.4391 -0.6757 C 0 0 0 0 0 0 -1.6086 4.3338 -0.5318 N 0 0 0 0 0 0 -0.9001 3.2164 -0.2774 C 0 0 0 0 0 0 -1.2422 1.8696 -0.0778 N 0 0 0 0 0 0 -0.0901 1.1026 0.0900 C 0 0 0 0 0 0 -0.0789 -0.1209 0.2112 O 0 0 0 0 0 0 -2.5962 1.2402 -0.1928 C 0 0 2 0 0 0 -2.5870 0.3839 0.4852 H 0 0 0 0 0 0 -2.9273 0.8473 -1.6468 C 0 0 1 0 0 0 -2.8804 -0.2344 -1.7742 H 0 0 0 0 0 0 -4.3041 1.4317 -1.8759 C 0 0 1 0 0 0 -4.9983 0.7216 -2.3258 H 0 0 0 0 0 0 -4.7607 1.9087 -0.4898 C 0 0 1 0 0 0 -5.2873 1.0873 -0.0001 H 0 0 0 0 0 0 -3.5574 2.1588 0.2204 O 0 0 0 0 0 0 -5.6234 3.1771 -0.4904 C 0 0 0 0 0 0 -6.1350 3.3627 0.8121 O 0 0 0 0 0 0 -4.0402 2.4842 -2.7797 O 0 0 0 0 0 0 -2.7782 2.5287 -3.2007 C 0 0 0 0 0 0 -2.2993 3.3224 -4.0026 O 0 0 0 0 0 0 -2.1342 1.5346 -2.5914 O 0 0 0 0 0 0 -1.6004 6.5688 -0.9292 N 0 0 0 0 0 0 4.8161 2.2019 -2.1931 H 0 0 0 0 0 0 4.8316 2.6925 -0.4128 H 0 0 0 0 0 0 2.6714 1.1126 -1.9189 H 0 0 0 0 0 0 2.8405 2.1703 0.9987 H 0 0 0 0 0 0 2.4260 0.5237 0.6110 H 0 0 0 0 0 0 -5.0436 4.0493 -0.7983 H 0 0 0 0 0 0 -6.4577 3.0742 -1.1853 H 0 0 0 0 0 0 -5.3916 3.4775 1.3894 H 0 0 0 0 0 0 -2.5348 6.4366 -1.2778 H 0 0 0 0 0 0 -1.0675 7.3412 -1.2935 H 0 0 0 0 0 0 1 2 2 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 2 0 0 0 10 31 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 31 40 1 0 0 0 31 41 1 0 0 0 M END > ZINC01886380 > 16_S_24_13_18_17 > 18_R_30_16_20_19 > 20_R_27_18_22_21 > 22_S_24_20_25_23 > -115.886 > 0.000111 > 1 > 16_S_24_13_18_17 > 18_R_30_16_20_19 > 20_R_27_18_22_21 > 22_S_24_20_25_23 > 16_S_24_13_18_17 > 18_R_30_16_20_19 > 20_R_27_18_22_21 > 22_S_24_20_25_23 > ZINC01886380-1044 $$$$ ZINC01886505 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.4339 0.7906 1.5350 C 0 0 0 0 0 0 1.8360 1.1797 0.3371 C 0 0 0 0 0 0 2.0662 0.4019 -0.8023 C 0 0 0 0 0 0 2.8122 -0.7028 -0.7943 N 0 0 0 0 0 0 3.3180 -0.9725 0.4023 C 0 0 0 0 0 0 3.1699 -0.3369 1.5541 N 0 0 0 0 0 0 4.0786 -2.0928 0.4635 N 0 0 0 0 0 0 1.3853 0.9490 -1.8802 N 0 0 0 0 0 0 0.7564 2.0094 -1.4661 N 0 0 0 0 0 0 1.0162 2.1809 -0.1395 N 0 0 0 0 0 0 0.3965 3.2880 0.5654 C 0 0 0 0 0 0 1.1986 3.6732 1.6445 O 0 0 0 0 0 0 2.1380 4.7232 1.3975 C 0 0 0 0 0 0 2.4378 5.3945 2.7519 C 0 0 0 0 0 0 3.0301 4.4643 3.6378 O 0 0 0 0 0 0 3.3881 4.2794 0.5993 C 0 0 0 0 0 0 4.1748 3.3849 1.3559 O 0 0 0 0 0 0 2.3053 1.3383 2.4566 H 0 0 0 0 0 0 4.3015 -2.4520 1.3757 H 0 0 0 0 0 0 4.0430 -2.7163 -0.3250 H 0 0 0 0 0 0 0.1866 4.1048 -0.1288 H 0 0 0 0 0 0 -0.5546 2.9261 0.9586 H 0 0 0 0 0 0 1.6388 5.4894 0.8015 H 0 0 0 0 0 0 3.1109 6.2427 2.6186 H 0 0 0 0 0 0 1.5200 5.7806 3.1976 H 0 0 0 0 0 0 2.4093 3.7542 3.7478 H 0 0 0 0 0 0 3.1293 3.8296 -0.3587 H 0 0 0 0 0 0 4.0007 5.1529 0.3726 H 0 0 0 0 0 0 4.1618 3.6984 2.2593 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 19 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC01886505 > -119.533 > 7.78668e-05 > 1 > ZINC01886505-1045 $$$$ ZINC01886507 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 5.8329 -3.7891 -0.2952 C 0 0 0 0 0 0 5.2206 -2.5699 0.3859 C 0 0 0 0 0 0 5.7865 -2.1012 1.3712 O 0 0 0 0 0 0 4.0963 -2.0953 -0.1815 N 0 0 0 0 0 0 3.2606 -1.0578 0.1322 C 0 0 0 0 0 0 3.3754 -0.4259 1.3026 N 0 0 0 0 0 0 2.5300 0.5778 1.5761 C 0 0 0 0 0 0 1.5757 0.9107 0.6207 C 0 0 0 0 0 0 1.5310 0.1758 -0.5652 C 0 0 0 0 0 0 2.3679 -0.8253 -0.8334 N 0 0 0 0 0 0 0.5105 0.6560 -1.3704 N 0 0 0 0 0 0 -0.0713 1.6383 -0.7450 N 0 0 0 0 0 0 0.5582 1.8245 0.4488 N 0 0 0 0 0 0 0.1030 2.8670 1.3501 C 0 0 0 0 0 0 1.1982 3.3939 2.0427 O 0 0 0 0 0 0 2.1374 4.1875 1.3061 C 0 0 0 0 0 0 1.5136 5.3643 0.5163 C 0 0 0 0 0 0 0.7966 6.2118 1.3876 O 0 0 0 0 0 0 3.2311 4.6042 2.3060 C 0 0 0 0 0 0 2.6532 5.3879 3.3326 O 0 0 0 0 0 0 6.1209 -3.5532 -1.3197 H 0 0 0 0 0 0 6.7255 -4.1142 0.2406 H 0 0 0 0 0 0 5.1260 -4.6187 -0.3077 H 0 0 0 0 0 0 3.8071 -2.5686 -1.0191 H 0 0 0 0 0 0 2.6248 1.0966 2.5184 H 0 0 0 0 0 0 -0.4653 3.6268 0.8105 H 0 0 0 0 0 0 -0.5714 2.4074 2.0737 H 0 0 0 0 0 0 2.6227 3.5429 0.5719 H 0 0 0 0 0 0 2.3057 5.9463 0.0432 H 0 0 0 0 0 0 0.8665 5.0236 -0.2917 H 0 0 0 0 0 0 1.3449 6.3301 2.1611 H 0 0 0 0 0 0 3.7053 3.7248 2.7443 H 0 0 0 0 0 0 4.0142 5.1772 1.8074 H 0 0 0 0 0 0 1.9897 4.8475 3.7456 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC01886507 > -90.3012 > 6.8335e-05 > 1 > ZINC01886507-1046 $$$$ ZINC01888953 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.3124 4.9715 2.9991 C 0 0 0 0 0 0 -0.6183 4.8127 3.9370 N 0 0 0 0 0 0 -1.4409 3.7649 3.8708 C 0 0 0 0 0 0 -1.3433 2.8596 2.7977 C 0 0 0 0 0 0 -1.9618 1.6635 2.2661 C 0 0 0 0 0 0 -1.3312 1.2509 1.1872 N 0 0 0 0 0 0 -0.3481 2.1516 0.9378 N 0 0 0 0 0 0 -0.2993 3.1563 1.8896 C 0 0 0 0 0 0 0.5672 4.1978 1.9531 N 0 0 0 0 0 0 0.5179 1.9632 -0.2172 C 0 0 0 0 0 0 -0.2143 2.1497 -1.3935 O 0 0 0 0 0 0 -0.7410 0.9567 -1.9650 C 0 0 0 0 0 0 -1.5513 1.3669 -3.1954 C 0 0 0 0 0 0 -0.6469 1.8640 -4.1563 O 0 0 0 0 0 0 -3.1657 1.0198 2.8497 C 0 0 0 0 0 0 -3.5274 -0.5913 2.7130 S 0 0 0 0 0 0 -3.9962 1.8551 3.4872 N 0 0 0 0 0 0 -2.3185 3.6886 4.8714 N 0 0 0 0 0 0 0.9525 5.8340 3.1133 H 0 0 0 0 0 0 0.9939 0.9829 -0.1596 H 0 0 0 0 0 0 1.2980 2.7253 -0.1780 H 0 0 0 0 0 0 0.0586 0.2657 -2.2377 H 0 0 0 0 0 0 -1.3945 0.4375 -1.2646 H 0 0 0 0 0 0 -2.0838 0.5108 -3.6112 H 0 0 0 0 0 0 -2.2921 2.1257 -2.9395 H 0 0 0 0 0 0 -0.1119 2.5059 -3.7083 H 0 0 0 0 0 0 -3.7253 2.8272 3.5879 H 0 0 0 0 0 0 -4.8608 1.4883 3.8498 H 0 0 0 0 0 0 -2.5313 2.7627 5.2161 H 0 0 0 0 0 0 -2.1272 4.3530 5.6089 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC01888953 > -142.32 > 9.30365e-05 > 1 > ZINC01888953-1047 $$$$ ZINC01891325 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 6.6270 1.3762 4.6465 C 0 0 0 0 0 0 6.6309 1.0197 3.2727 O 0 0 0 0 0 0 5.4814 1.0474 2.5731 C 0 0 0 0 0 0 4.3984 1.3515 3.0842 O 0 0 0 0 0 0 5.6216 0.6437 1.1252 C 0 0 0 0 0 0 6.8373 0.6951 0.3905 C 0 0 0 0 0 0 6.9158 0.3425 -0.8931 N 0 0 0 0 0 0 5.8069 -0.0575 -1.4884 C 0 0 0 0 0 0 4.6021 -0.1296 -0.9346 N 0 0 0 0 0 0 4.5066 0.1931 0.3693 C 0 0 0 0 0 0 3.2671 0.0599 0.9068 N 0 0 0 0 0 0 2.0615 -0.0931 0.1165 C 0 0 2 0 0 0 2.2242 -0.9205 -0.5808 H 0 0 0 0 0 0 1.7077 1.2005 -0.6350 C 0 0 2 0 0 0 2.1622 2.0698 -0.1542 H 0 0 0 0 0 0 0.1794 1.2622 -0.5245 C 0 0 2 0 0 0 -0.1175 2.0957 0.1141 H 0 0 0 0 0 0 -0.1940 -0.0891 0.0971 C 0 0 1 0 0 0 -0.3152 -0.8441 -0.6838 H 0 0 0 0 0 0 0.9426 -0.4328 0.8730 O 0 0 0 0 0 0 -1.4113 -0.0679 1.0284 C 0 0 0 0 0 0 -2.2790 -1.3267 2.4147 H 0 0 0 0 0 0 -1.7427 -2.1000 1.0575 H 0 0 0 0 0 0 -0.3707 1.3981 -1.8142 O 0 0 0 0 0 0 2.1058 1.1073 -1.9907 O 0 0 0 0 0 0 8.0139 1.1192 0.8616 N 0 0 0 0 0 0 6.2801 2.4016 4.7812 H 0 0 0 0 0 0 5.9792 0.7113 5.2193 H 0 0 0 0 0 0 7.6355 1.3022 5.0533 H 0 0 0 0 0 0 5.8797 -0.3284 -2.5308 H 0 0 0 0 0 0 3.1860 0.5846 1.7736 H 0 0 0 0 0 0 -1.2993 0.7220 1.7729 H 0 0 0 0 0 0 -2.3171 0.1516 0.4602 H 0 0 0 0 0 0 0.4072 1.3923 -2.3795 H 0 0 0 0 0 0 3.0119 0.8008 -1.9863 H 0 0 0 0 0 0 8.8344 1.0049 0.2848 H 0 0 0 0 0 0 8.1626 1.2278 1.8548 H 0 0 0 0 0 0 -1.5442 -1.3656 1.7225 N 0 3 0 0 0 0 -0.6594 -1.5676 2.1734 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 38 1 0 0 0 22 38 1 0 0 0 23 38 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 26 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC01891325 > 12_S_20_11_14_13 > 14_S_25_12_16_15 > 16_S_24_14_18_17 > 18_S_20_16_21_19 > -64.5544 > 0.000113495 > 1 > 12_S_20_11_14_13 > 14_S_25_12_16_15 > 16_S_24_14_18_17 > 18_S_20_16_21_19 > 12_S_20_11_14_13 > 14_S_25_12_16_15 > 16_S_24_14_18_17 > 18_S_20_16_21_19 > ZINC01891325-1048 $$$$ ZINC01893719 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.7815 -2.0224 -2.0088 C 0 0 0 0 0 0 -1.7754 -1.2473 -1.1587 C 0 0 0 0 0 0 -1.5024 -0.4593 -0.1021 C 0 0 0 0 0 0 -0.1448 -0.1768 0.5113 C 0 0 0 0 0 0 0.0550 1.2164 0.5963 O 0 0 0 0 0 0 -0.8890 -3.4605 -1.7727 N 0 0 0 0 0 0 -0.0506 -4.1481 -0.8613 C 0 0 0 0 0 0 -0.3594 -5.5023 -0.8147 C 0 0 0 0 0 0 0.3745 -6.3196 0.0411 C 0 0 0 0 0 0 0.1031 -7.6508 0.1226 O 0 0 0 0 0 0 1.3547 -5.7917 0.7945 N 0 0 0 0 0 0 -0.6027 -7.8810 -0.4624 H 0 0 0 0 0 0 1.5717 -4.4915 0.6732 C 0 0 0 0 0 0 0.9341 -3.6255 -0.0978 N 0 0 0 0 0 0 2.5699 -3.9817 1.4347 N 0 0 0 0 0 0 -1.6618 -5.9667 -1.8626 S 0 0 0 0 0 0 -1.8392 -4.2584 -2.4179 C 0 0 0 0 0 0 -2.6884 -3.9122 -3.2346 O 0 0 0 0 0 0 -0.9898 -1.8071 -3.0580 H 0 0 0 0 0 0 0.2436 -1.6968 -1.8456 H 0 0 0 0 0 0 -2.8096 -1.3547 -1.4572 H 0 0 0 0 0 0 -2.3302 0.0311 0.3907 H 0 0 0 0 0 0 0.6723 -0.6279 -0.0486 H 0 0 0 0 0 0 -0.1176 -0.6051 1.5141 H 0 0 0 0 0 0 0.9180 1.3854 0.9446 H 0 0 0 0 0 0 2.6733 -2.9836 1.4994 H 0 0 0 0 0 0 2.9783 -4.5756 2.1388 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 25 1 0 0 0 6 17 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 11 2 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 13 15 1 0 0 0 13 14 2 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 M END > ZINC01893719 > -125.236 > 0.000121953 > 1 > ZINC01893719-1049 $$$$ ZINC01911762 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.8295 1.2607 3.6764 C 0 0 0 0 0 0 4.9324 0.3969 2.4120 C 0 0 0 0 0 0 4.4770 1.1789 1.1675 C 0 0 0 0 0 0 2.9793 2.5771 2.5468 C 0 0 0 0 0 0 3.4090 1.8242 3.8180 C 0 0 0 0 0 0 2.5638 2.3286 0.1015 C 0 0 0 0 0 0 1.0867 2.6257 0.1738 C 0 0 0 0 0 0 0.0178 1.7798 0.3237 C 0 0 0 0 0 0 -1.1547 2.5285 0.2835 N 0 0 0 0 0 0 -0.8603 3.7798 0.1363 N 0 0 0 0 0 0 0.4906 3.8818 0.0748 N 0 0 0 0 0 0 1.1027 5.1569 -0.0249 C 0 0 0 0 0 0 0.5628 6.2758 -0.7359 C 0 0 0 0 0 0 1.3682 7.2985 -0.6365 N 0 0 0 0 0 0 2.4362 6.8417 0.1521 O 0 0 0 0 0 0 2.2453 5.4999 0.5192 N 0 0 0 0 0 0 -0.6210 6.3567 -1.4817 N 0 0 0 0 0 0 0.0883 0.3084 0.5564 C 0 0 0 0 0 0 1.1576 -0.2370 0.8511 O 0 0 0 0 0 0 -1.0725 -0.3405 0.4242 N 0 0 0 0 0 0 -1.1623 -1.7171 0.6421 N 0 0 0 0 0 0 5.0909 0.6717 4.5577 H 0 0 0 0 0 0 5.5521 2.0777 3.6304 H 0 0 0 0 0 0 4.3263 -0.5035 2.5298 H 0 0 0 0 0 0 5.9604 0.0533 2.2817 H 0 0 0 0 0 0 4.5145 0.5180 0.2995 H 0 0 0 0 0 0 5.1673 2.0011 0.9684 H 0 0 0 0 0 0 3.5905 3.4725 2.4166 H 0 0 0 0 0 0 1.9510 2.9189 2.6740 H 0 0 0 0 0 0 2.7094 1.0122 4.0254 H 0 0 0 0 0 0 3.3605 2.4913 4.6808 H 0 0 0 0 0 0 2.7222 1.6344 -0.7259 H 0 0 0 0 0 0 3.1504 3.2099 -0.1537 H 0 0 0 0 0 0 -1.3180 5.6259 -1.4847 H 0 0 0 0 0 0 -0.8980 7.2450 -1.8777 H 0 0 0 0 0 0 -1.9134 0.1865 0.2157 H 0 0 0 0 0 0 -1.3794 -2.1944 -0.2320 H 0 0 0 0 0 0 -0.2611 -2.0591 0.9771 H 0 0 0 0 0 0 3.0985 1.7090 1.3422 N 0 3 0 0 0 0 2.5117 0.8904 1.4943 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 39 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 6 39 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC01911762 > 45.6131 > 7.00053e-05 > 1 > ZINC01911762-1050 $$$$ ZINC01913406 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -3.9990 0.8772 -2.8744 C 0 0 0 0 0 0 -4.3650 0.2853 -1.6404 O 0 0 0 0 0 0 -3.3425 0.3661 -0.6639 C 0 0 0 0 0 0 -3.8071 -0.3342 0.6244 C 0 0 0 0 0 0 -4.0802 -1.7461 0.4264 N 0 0 0 0 0 0 -3.0752 -2.7116 0.3056 C 0 0 0 0 0 0 -3.3812 -4.0161 0.0483 C 0 0 0 0 0 0 -4.7603 -4.4490 -0.1333 C 0 0 0 0 0 0 -5.1254 -5.5983 -0.3651 O 0 0 0 0 0 0 -5.7052 -3.4417 -0.0167 N 0 0 0 0 0 0 -6.6708 -3.6971 -0.1452 H 0 0 0 0 0 0 -5.4385 -2.1112 0.2532 C 0 0 0 0 0 0 -6.3805 -1.3266 0.3409 O 0 0 0 0 0 0 -1.7479 -2.2873 0.4996 N 0 0 0 0 0 0 -0.6159 -2.7588 -0.0503 C 0 0 0 0 0 0 -0.5660 -3.6992 -0.8372 O 0 0 0 0 0 0 0.6713 -2.0326 0.3357 C 0 0 0 0 0 0 0.4165 -0.3125 0.8998 S 0 0 0 0 0 0 2.0940 0.1207 1.1955 C 0 0 0 0 0 0 2.4430 1.3756 1.4987 N 0 0 0 0 0 0 1.8505 2.1832 1.5883 H 0 0 0 0 0 0 3.7693 1.2853 1.6478 C 0 0 0 0 0 0 4.2482 0.0572 1.4574 N 0 0 0 0 0 0 3.1377 -0.7136 1.1587 N 0 0 0 0 0 0 -3.7728 1.9373 -2.7530 H 0 0 0 0 0 0 -3.1307 0.3800 -3.3087 H 0 0 0 0 0 0 -4.8243 0.7885 -3.5809 H 0 0 0 0 0 0 -3.1174 1.4122 -0.4516 H 0 0 0 0 0 0 -2.4266 -0.0904 -1.0418 H 0 0 0 0 0 0 -4.6879 0.1523 1.0457 H 0 0 0 0 0 0 -3.0501 -0.2778 1.4057 H 0 0 0 0 0 0 -2.6246 -4.7831 -0.0199 H 0 0 0 0 0 0 -1.6250 -1.4482 1.0450 H 0 0 0 0 0 0 1.3414 -2.0306 -0.5253 H 0 0 0 0 0 0 1.1644 -2.6059 1.1215 H 0 0 0 0 0 0 4.3992 2.1266 1.8998 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 M END > ZINC01913406 > -55.6348 > 0.000152924 > 1 > ZINC01913406-1051 $$$$ ZINC01922655 3D Structure written by MMmdl. 24 25 0 0 1 0 999 V2000 -1.8833 6.1382 -0.3104 C 0 0 0 0 0 0 -0.5731 5.4953 0.0389 C 0 0 0 0 0 0 0.6968 6.0033 0.1654 C 0 0 0 0 0 0 1.5572 4.9533 0.5014 N 0 0 0 0 0 0 0.8803 3.8567 0.6008 N 0 0 0 0 0 0 -0.4148 4.1430 0.3230 N 0 0 0 0 0 0 -1.3963 3.1188 0.3726 C 0 0 0 0 0 0 -1.1569 1.7510 0.0224 C 0 0 0 0 0 0 -2.2460 1.0460 0.1735 N 0 0 0 0 0 0 -3.2057 1.9658 0.6240 O 0 0 0 0 0 0 -2.6498 3.2508 0.7365 N 0 0 0 0 0 0 0.0234 1.1529 -0.4457 N 0 0 0 0 0 0 1.1505 7.4207 -0.0104 C 0 0 0 0 0 0 0.4031 8.3469 -0.3262 O 0 0 0 0 0 0 2.4591 7.5939 0.2128 N 0 0 0 0 0 0 3.0581 8.8514 0.1072 N 0 0 0 0 0 0 -2.4606 6.3526 0.5892 H 0 0 0 0 0 0 -1.7433 7.0761 -0.8470 H 0 0 0 0 0 0 -2.4841 5.4933 -0.9519 H 0 0 0 0 0 0 0.0468 0.1656 -0.6515 H 0 0 0 0 0 0 0.8793 1.6761 -0.5611 H 0 0 0 0 0 0 3.0084 6.7879 0.4835 H 0 0 0 0 0 0 3.3980 8.9777 -0.8445 H 0 0 0 0 0 0 2.3332 9.5537 0.2606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 20 1 0 0 0 12 21 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 23 1 0 0 0 16 24 1 0 0 0 M END > ZINC01922655 > 33.8116 > 0.000123671 > 1 > ZINC01922655-1052 $$$$ ZINC01996390 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.4538 -0.6875 2.0937 C 0 0 0 0 0 0 -3.1680 0.4216 1.4519 N 0 0 1 0 0 0 -3.7814 1.4147 2.3419 C 0 0 0 0 0 0 -5.3064 1.2443 2.3361 C 0 0 0 0 0 0 -5.6641 0.2839 3.3095 O 0 0 0 0 0 0 -2.8733 0.8217 -0.1989 S 0 0 0 0 0 0 -3.9441 1.7386 -0.6179 O 0 0 0 0 0 0 -2.6233 -0.4341 -0.9195 O 0 0 0 0 0 0 -1.3349 1.7376 -0.1106 C 0 0 0 0 0 0 -1.3538 3.1541 -0.1851 C 0 0 0 0 0 0 -0.1498 3.8945 -0.1134 C 0 0 0 0 0 0 1.0493 3.1737 0.0342 C 0 0 0 0 0 0 1.0618 1.7849 0.1066 C 0 0 0 0 0 0 -0.1210 1.0288 0.0336 C 0 0 0 0 0 0 2.4540 1.3616 0.2596 C 0 0 0 0 0 0 2.8964 0.2184 0.3727 O 0 0 0 0 0 0 3.2616 2.6847 0.2635 C 0 0 0 0 0 0 4.4793 2.8165 0.3716 O 0 0 0 0 0 0 2.3586 3.6689 0.1285 N 0 0 0 0 0 0 -1.4691 -0.3646 2.4306 H 0 0 0 0 0 0 -3.0175 -1.0576 2.9513 H 0 0 0 0 0 0 -2.3291 -1.5158 1.3951 H 0 0 0 0 0 0 -3.3730 1.3518 3.3518 H 0 0 0 0 0 0 -3.5321 2.4099 1.9717 H 0 0 0 0 0 0 -5.7908 2.1874 2.5922 H 0 0 0 0 0 0 -5.6756 0.9529 1.3509 H 0 0 0 0 0 0 -6.5492 -0.0010 3.1372 H 0 0 0 0 0 0 -2.2990 3.6648 -0.3015 H 0 0 0 0 0 0 -0.1598 4.9737 -0.1726 H 0 0 0 0 0 0 -0.1096 -0.0511 0.0823 H 0 0 0 0 0 0 2.5953 4.6479 0.0960 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 6 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 M END > ZINC01996390 > 23.9373 > 4.63571e-05 > 1 > 2_S_6_3_1 > 2_S_6_3_1 > ZINC01996390-1053 $$$$ ZINC02004499 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 0.1249 1.1524 0.0162 C 0 0 0 0 0 0 -0.6798 1.5244 1.2411 C 0 0 0 0 0 0 -1.1173 0.5705 2.0039 N 0 0 0 0 0 0 -1.8449 0.8546 3.1765 C 0 0 0 0 0 0 -2.0352 -0.1901 4.1062 C 0 0 0 0 0 0 -2.7514 0.0179 5.3048 C 0 0 0 0 0 0 -3.2912 1.2993 5.5827 C 0 0 0 0 0 0 -3.1187 2.3520 4.6638 C 0 0 0 0 0 0 -2.4112 2.1194 3.4742 C 0 0 0 0 0 0 -2.2041 3.4450 2.3102 S 0 0 0 0 0 0 -3.3454 3.4388 1.3844 O 0 0 0 0 0 0 -1.8142 4.6683 3.0248 O 0 0 0 0 0 0 -0.8448 2.8952 1.4490 N 0 0 0 0 0 0 -4.2111 1.6465 7.0889 S 0 0 0 0 0 0 -3.4618 1.1823 8.2626 O 0 0 0 0 0 0 -4.7037 3.0281 7.0128 O 0 0 0 0 0 0 -5.5967 0.6705 6.9553 N 0 0 0 0 0 0 -2.9377 -1.3226 6.3802 Cl 0 0 0 0 0 0 0.2718 0.0728 -0.0416 H 0 0 0 0 0 0 1.1071 1.6246 0.0459 H 0 0 0 0 0 0 -0.3918 1.4711 -0.8894 H 0 0 0 0 0 0 -1.6248 -1.1691 3.9032 H 0 0 0 0 0 0 -3.5228 3.3344 4.8602 H 0 0 0 0 0 0 -0.5906 3.4997 0.6730 H 0 0 0 0 0 0 -5.9434 0.4788 7.8931 H 0 0 0 0 0 0 -6.2953 1.1581 6.3991 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 13 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 M END > ZINC02004499 > -38.2078 > 0.000126588 > 1 > ZINC02004499-1054 $$$$ ZINC02014616 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -0.9127 1.5228 -3.6821 C 0 0 0 0 0 0 -0.0639 1.0751 -2.4861 C 0 0 0 0 0 0 -0.6757 1.4912 -1.1403 C 0 0 0 0 0 0 0.1733 1.0433 0.0575 C 0 0 0 0 0 0 -0.4663 1.4693 1.2590 O 0 0 0 0 0 0 0.0995 1.1624 2.4516 C 0 0 0 0 0 0 1.2633 0.5204 2.4595 N 0 0 0 0 0 0 1.7128 0.2729 3.6724 C 0 0 0 0 0 0 1.1177 0.7212 4.7590 N 0 3 0 0 0 0 -0.0809 1.2813 4.6545 C 0 0 0 0 0 0 -0.6127 1.5925 3.4851 N 0 0 0 0 0 0 -0.7734 1.6409 5.7777 N 0 0 0 0 0 0 1.4901 0.1424 5.9584 O 0 0 0 0 0 0 0.5431 -1.2235 6.2520 S 0 0 0 0 0 0 1.4834 -2.1334 6.8966 O 0 0 0 0 0 0 -0.5031 -0.5974 7.0699 O 0 0 0 0 0 0 2.8885 -0.4042 3.8096 N 0 0 0 0 0 0 -1.0198 2.6078 -3.7090 H 0 0 0 0 0 0 -0.4542 1.2133 -4.6220 H 0 0 0 0 0 0 -1.9122 1.0882 -3.6441 H 0 0 0 0 0 0 0.9384 1.4955 -2.5805 H 0 0 0 0 0 0 0.0540 -0.0092 -2.5166 H 0 0 0 0 0 0 -1.6776 1.0692 -1.0499 H 0 0 0 0 0 0 -0.7944 2.5753 -1.1136 H 0 0 0 0 0 0 0.2782 -0.0434 0.0501 H 0 0 0 0 0 0 1.1721 1.4781 -0.0145 H 0 0 0 0 0 0 -1.7577 1.7533 5.6235 H 0 0 0 0 0 0 -0.5937 0.9622 6.5324 H 0 0 0 0 0 0 3.0314 -0.7355 4.7566 H 0 0 0 0 0 0 3.0863 -1.0778 3.0895 H 0 0 0 0 0 0 0.0778 -1.5863 4.9046 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 31 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M CHG 2 9 1 31 -1 M END > ZINC02014616 > -385.975 > 0.000122749 > 1 > ZINC02014616-1055 $$$$ ZINC02019938 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.2301 3.1623 0.8885 C 0 0 0 0 0 0 -0.1226 3.9224 0.4626 C 0 0 0 0 0 0 1.0614 3.2794 0.0318 C 0 0 0 0 0 0 1.1157 1.8699 0.0391 C 0 0 0 0 0 0 0.0056 1.1139 0.4650 C 0 0 0 0 0 0 -1.1776 1.7523 0.8931 C 0 0 0 0 0 0 -2.3622 0.9432 1.3491 C 0 0 0 0 0 0 -3.3933 1.5473 1.7205 O 0 0 0 0 0 0 2.1517 3.9566 -0.3888 N 0 0 0 0 0 0 2.2708 5.4023 -0.3698 C 0 0 2 0 0 0 1.3658 5.8191 -0.8194 H 0 0 0 0 0 0 3.5163 5.7948 -1.1936 C 0 0 2 0 0 0 4.3998 5.3375 -0.7446 H 0 0 0 0 0 0 3.6289 7.3335 -1.1834 C 0 0 1 0 0 0 2.7866 7.7762 -1.7183 H 0 0 0 0 0 0 3.6588 7.8307 0.2670 C 0 0 2 0 0 0 4.5536 7.4567 0.7691 H 0 0 0 0 0 0 2.4207 7.3056 1.0127 C 0 0 0 0 0 0 2.4103 5.8848 0.9302 O 0 0 0 0 0 0 3.6977 9.2491 0.2591 O 0 0 0 0 0 0 4.8404 7.7916 -1.7510 O 0 0 0 0 0 0 3.3394 5.3175 -2.5084 O 0 0 0 0 0 0 -2.1345 3.6516 1.2210 H 0 0 0 0 0 0 -0.2062 4.9968 0.4898 H 0 0 0 0 0 0 2.0022 1.3466 -0.2841 H 0 0 0 0 0 0 0.0464 0.0340 0.4688 H 0 0 0 0 0 0 3.0205 3.4435 -0.3648 H 0 0 0 0 0 0 2.4549 7.5951 2.0632 H 0 0 0 0 0 0 1.4985 7.7145 0.5958 H 0 0 0 0 0 0 3.7092 9.5467 1.1570 H 0 0 0 0 0 0 4.8807 8.7070 -1.5060 H 0 0 0 0 0 0 2.7899 4.5485 -2.4216 H 0 0 0 0 0 0 -2.2737 -0.3051 1.3405 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC02019938 > 10_S_19_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_20_14_18_17 > 8.93944 > 0.000129269 > 1 > 10_S_19_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_20_14_18_17 > 10_S_19_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_20_14_18_17 > ZINC02019938-1056 $$$$ ZINC02020170 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.8295 1.8278 -1.2333 C 0 0 0 0 0 0 -0.1200 1.2142 -0.0165 C 0 0 1 0 0 0 -0.1871 0.1272 -0.0521 H 0 0 0 0 0 0 1.3740 1.6111 0.0208 C 0 0 0 0 0 0 1.7332 2.5620 0.7193 O 0 0 0 0 0 0 2.3595 0.8699 -0.8043 C 0 0 0 0 0 0 2.0322 -0.1703 -1.6130 C 0 0 0 0 0 0 2.9966 -0.8345 -2.3722 N 0 0 0 0 0 0 4.3119 -0.4003 -2.2782 C 0 0 0 0 0 0 4.6537 0.6359 -1.4760 C 0 0 0 0 0 0 6.0505 1.0622 -1.4050 C 0 0 0 0 0 0 6.4612 1.9902 -0.7094 O 0 0 0 0 0 0 6.8903 0.3434 -2.1825 N 0 0 0 0 0 0 7.8544 0.6221 -2.1462 H 0 0 0 0 0 0 6.4788 -0.7210 -2.9941 C 0 0 0 0 0 0 5.2399 -1.0938 -3.0534 N 0 0 0 0 0 0 7.4968 -1.3153 -3.7035 N 0 0 0 0 0 0 3.6870 1.2896 -0.7255 N 0 0 0 0 0 0 -0.8074 1.6452 1.1489 O 0 0 0 0 0 0 -1.8692 1.5069 -1.2930 H 0 0 0 0 0 0 -0.8177 2.9180 -1.1843 H 0 0 0 0 0 0 -0.3444 1.5387 -2.1662 H 0 0 0 0 0 0 1.0330 -0.5600 -1.7380 H 0 0 0 0 0 0 2.7680 -1.6118 -2.9747 H 0 0 0 0 0 0 8.4689 -1.0519 -3.6796 H 0 0 0 0 0 0 7.3158 -2.0937 -4.3204 H 0 0 0 0 0 0 3.9400 2.0633 -0.1211 H 0 0 0 0 0 0 -1.7102 1.3775 1.0987 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 18 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 M END > ZINC02020170 > 2_S_19_4_1_3 > -8.12002 > 0.000244396 > 1 > 2_S_19_4_1_3 > 2_S_19_4_1_3 > ZINC02020170-1057 $$$$ ZINC02022816 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 5.4906 3.2252 1.7416 C 0 0 0 0 0 0 4.1676 2.4588 1.6473 C 0 0 2 0 0 0 4.3306 1.4286 1.9678 H 0 0 0 0 0 0 3.5745 2.4804 0.2267 C 0 0 0 0 0 0 2.2802 1.6947 0.1005 C 0 0 0 0 0 0 1.0855 2.2609 -0.1820 C 0 0 0 0 0 0 -0.0990 1.5242 -0.2809 N 0 0 0 0 0 0 0.0098 0.1434 -0.0711 C 0 0 0 0 0 0 1.2035 -0.4359 0.2102 C 0 0 0 0 0 0 1.2828 -1.8793 0.4209 C 0 0 0 0 0 0 2.3241 -2.4834 0.6789 O 0 0 0 0 0 0 0.1026 -2.5257 0.3111 N 0 0 0 0 0 0 0.1377 -3.5192 0.4531 H 0 0 0 0 0 0 -1.1058 -1.8847 0.0202 C 0 0 0 0 0 0 -1.1694 -0.6065 -0.1660 N 0 0 0 0 0 0 -2.1907 -2.7280 -0.0460 N 0 0 0 0 0 0 2.3603 0.3196 0.3015 N 0 0 0 0 0 0 -1.3645 2.1769 -0.5890 C 0 0 0 0 0 0 3.2525 3.0633 2.5342 O 0 0 0 0 0 0 5.3643 4.2712 1.4603 H 0 0 0 0 0 0 5.8847 3.2012 2.7581 H 0 0 0 0 0 0 6.2447 2.7913 1.0849 H 0 0 0 0 0 0 4.2938 2.0627 -0.4791 H 0 0 0 0 0 0 3.4064 3.5102 -0.0935 H 0 0 0 0 0 0 0.9753 3.3244 -0.3413 H 0 0 0 0 0 0 -2.1785 -3.7255 0.0938 H 0 0 0 0 0 0 -3.1128 -2.3706 -0.2495 H 0 0 0 0 0 0 3.2231 -0.1712 0.4944 H 0 0 0 0 0 0 -2.0797 2.0075 0.2162 H 0 0 0 0 0 0 -1.2468 3.2526 -0.7184 H 0 0 0 0 0 0 -1.7831 1.7676 -1.5087 H 0 0 0 0 0 0 2.4180 2.6242 2.4359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 17 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC02022816 > 2_R_19_4_1_3 > -38.3007 > 0.000173625 > 1 > 2_R_19_4_1_3 > 2_R_19_4_1_3 > ZINC02022816-1058 $$$$ ZINC02022816 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 5.4716 3.1390 1.7784 C 0 0 0 0 0 0 4.0656 2.5328 1.7134 C 0 0 2 0 0 0 4.0971 1.5287 2.1405 H 0 0 0 0 0 0 3.5201 2.4687 0.2733 C 0 0 0 0 0 0 2.2227 1.6885 0.1471 C 0 0 0 0 0 0 1.0202 2.2503 -0.0907 C 0 0 0 0 0 0 -0.1550 1.5004 -0.2052 N 0 0 0 0 0 0 -0.0588 0.1032 -0.0683 C 0 0 0 0 0 0 1.1599 -0.4509 0.1624 C 0 0 0 0 0 0 1.3170 -1.9030 0.3090 C 0 0 0 0 0 0 2.4277 -2.3960 0.5113 O 0 0 0 0 0 0 0.1623 -2.6871 0.2046 N 0 0 0 0 0 0 -2.0479 -0.3210 -0.3178 H 0 0 0 0 0 0 -0.9737 -2.1129 -0.0110 C 0 0 0 0 0 0 -1.1530 -0.7453 -0.1571 N 0 0 0 0 0 0 -2.1084 -2.8761 -0.1107 N 0 0 0 0 0 0 2.3076 0.3100 0.2712 N 0 0 0 0 0 0 -1.4268 2.1699 -0.4358 C 0 0 0 0 0 0 3.2135 3.3249 2.5147 O 0 0 0 0 0 0 5.4954 4.1525 1.3772 H 0 0 0 0 0 0 5.8335 3.1769 2.8067 H 0 0 0 0 0 0 6.1808 2.5395 1.2067 H 0 0 0 0 0 0 4.2562 1.9796 -0.3666 H 0 0 0 0 0 0 3.3901 3.4698 -0.1394 H 0 0 0 0 0 0 0.8980 3.3186 -0.1974 H 0 0 0 0 0 0 -2.0373 -3.8786 -0.0095 H 0 0 0 0 0 0 -3.0492 -2.5582 -0.2681 H 0 0 0 0 0 0 3.1563 -0.2115 0.4576 H 0 0 0 0 0 0 -2.1120 1.9756 0.3897 H 0 0 0 0 0 0 -1.3049 3.2504 -0.5190 H 0 0 0 0 0 0 -1.8810 1.8145 -1.3610 H 0 0 0 0 0 0 3.1342 4.1823 2.1274 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 17 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC02022816 > 2_R_19_4_1_3 > -39.9249 > 0.000105149 > 1 > 2_R_19_4_1_3 > 2_R_19_4_1_3 > ZINC02022816-1059 $$$$ ZINC02022816 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 5.6250 3.0623 1.2655 C 0 0 0 0 0 0 4.4398 2.1020 1.1186 C 0 0 2 0 0 0 4.6482 1.4166 0.2946 H 0 0 0 0 0 0 3.1117 2.8439 0.8295 C 0 0 0 0 0 0 1.9326 1.9475 0.4768 C 0 0 0 0 0 0 0.9143 2.3036 -0.3326 C 0 0 0 0 0 0 -0.1373 1.4304 -0.6253 N 0 0 0 0 0 0 -0.1283 0.1756 -0.0852 C 0 0 0 0 0 0 0.9464 -0.2037 0.7583 C 0 0 0 0 0 0 0.8984 -1.5088 1.2689 C 0 0 0 0 0 0 1.9035 -1.9559 2.0726 O 0 0 0 0 0 0 -0.1120 -2.3412 0.9774 N 0 0 0 0 0 0 2.5738 -1.2971 2.1362 H 0 0 0 0 0 0 -1.0555 -1.8636 0.1884 C 0 0 0 0 0 0 -1.1342 -0.6722 -0.3708 N 0 0 0 0 0 0 -2.0744 -2.7154 -0.0921 N 0 0 0 0 0 0 1.9394 0.6770 1.0239 N 0 0 0 0 0 0 -1.2269 1.8634 -1.4924 C 0 0 0 0 0 0 4.3453 1.3426 2.3153 O 0 0 0 0 0 0 5.4746 3.7706 2.0808 H 0 0 0 0 0 0 6.5502 2.5180 1.4593 H 0 0 0 0 0 0 5.7736 3.6385 0.3516 H 0 0 0 0 0 0 3.2696 3.5124 -0.0183 H 0 0 0 0 0 0 2.8287 3.4827 1.6669 H 0 0 0 0 0 0 0.8518 3.2773 -0.7972 H 0 0 0 0 0 0 -1.9294 -3.6852 0.1354 H 0 0 0 0 0 0 -2.6735 -2.4780 -0.8642 H 0 0 0 0 0 0 2.7325 0.4671 1.6249 H 0 0 0 0 0 0 -2.1775 1.7988 -0.9617 H 0 0 0 0 0 0 -1.0977 2.8907 -1.8322 H 0 0 0 0 0 0 -1.2864 1.2199 -2.3707 H 0 0 0 0 0 0 4.2533 1.9439 3.0417 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 17 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 14 16 1 0 0 0 14 15 2 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC02022816 > 2_R_19_4_1_3 > -127.015 > 9.60716e-05 > 1 > 2_R_19_4_1_3 > 2_R_19_4_1_3 > ZINC02022816-1060 $$$$ ZINC02025026 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.7684 -1.0654 -0.7254 C 0 0 0 0 0 0 0.6651 -2.4406 -0.0424 C 0 0 0 0 0 0 -0.6962 -2.8511 -0.0446 O 0 0 0 0 0 0 -1.5410 -1.9767 0.6925 C 0 0 0 0 0 0 -1.5087 -0.5862 0.0332 C 0 0 0 0 0 0 -0.0082 1.2990 -0.5627 C 0 0 0 0 0 0 1.3464 1.9271 -0.3368 C 0 0 0 0 0 0 2.1564 1.9774 0.7721 C 0 0 0 0 0 0 3.3004 2.7067 0.4616 N 0 0 0 0 0 0 3.2243 3.1243 -0.7587 N 0 0 0 0 0 0 2.0541 2.6775 -1.2773 N 0 0 0 0 0 0 1.6935 3.0308 -2.6044 C 0 0 0 0 0 0 2.6185 3.1987 -3.6851 C 0 0 0 0 0 0 1.9782 3.4979 -4.7825 N 0 0 0 0 0 0 0.6254 3.5349 -4.4103 O 0 0 0 0 0 0 0.4765 3.2347 -3.0466 N 0 0 0 0 0 0 4.0122 3.0449 -3.6845 N 0 0 0 0 0 0 1.9184 1.3566 2.1075 C 0 0 0 0 0 0 1.0341 0.5242 2.3066 O 0 0 0 0 0 0 2.7371 1.7803 3.0565 N 0 0 0 0 0 0 0.4856 -1.1499 -1.7764 H 0 0 0 0 0 0 1.8064 -0.7301 -0.7022 H 0 0 0 0 0 0 1.0511 -2.4060 0.9782 H 0 0 0 0 0 0 1.2598 -3.1776 -0.5835 H 0 0 0 0 0 0 -1.2220 -1.9286 1.7355 H 0 0 0 0 0 0 -2.5565 -2.3747 0.6876 H 0 0 0 0 0 0 -2.1261 0.1037 0.6113 H 0 0 0 0 0 0 -1.9400 -0.6385 -0.9685 H 0 0 0 0 0 0 -0.2701 1.2700 -1.6194 H 0 0 0 0 0 0 -0.7597 1.9263 -0.0798 H 0 0 0 0 0 0 4.5409 3.0254 -2.8245 H 0 0 0 0 0 0 4.5238 3.3188 -4.5124 H 0 0 0 0 0 0 3.4432 2.4550 2.7883 H 0 0 0 0 0 0 2.6639 1.4379 4.0010 H 0 0 0 0 0 0 -0.1140 -0.0860 -0.0400 N 0 3 0 0 0 0 0.2131 -0.0222 0.9277 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 6 35 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC02025026 > 0.716636 > 6.31882e-05 > 1 > ZINC02025026-1061 $$$$ ZINC02025366 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.6937 3.5475 -0.0948 C 0 0 0 0 0 0 1.1608 2.0982 0.0647 C 0 0 0 0 0 0 0.0430 1.2352 -0.0435 O 0 0 0 0 0 0 0.2144 -0.0967 0.0606 C 0 0 0 0 0 0 1.3175 -0.6100 0.2587 O 0 0 0 0 0 0 -1.0394 -0.8426 -0.0830 C 0 0 0 0 0 0 -1.1896 -2.2079 -0.0954 C 0 0 0 0 0 0 -2.5595 -2.3880 -0.2640 N 0 0 0 0 0 0 -3.1928 -1.1933 -0.3472 N 0 0 0 0 0 0 -2.3032 -0.2647 -0.2287 N 0 0 0 0 0 0 -3.3027 -3.5930 -0.3748 C 0 0 0 0 0 0 -4.6573 -3.7527 0.0642 C 0 0 0 0 0 0 -5.0706 -4.9694 -0.1693 N 0 0 0 0 0 0 -3.9733 -5.6097 -0.7654 O 0 0 0 0 0 0 -2.8846 -4.7300 -0.8779 N 0 0 0 0 0 0 -5.5003 -2.8199 0.6876 N 0 0 0 0 0 0 -0.1847 -3.3164 0.0242 C 0 0 0 0 0 0 0.4953 -3.6870 -1.6126 S 0 0 0 0 0 0 1.5637 -4.9400 -1.2044 C 0 0 0 0 0 0 2.2734 -5.7924 -0.8763 N 0 0 0 0 0 0 0.2227 3.7021 -1.0658 H 0 0 0 0 0 0 -0.0308 3.8124 0.6757 H 0 0 0 0 0 0 1.5340 4.2373 -0.0163 H 0 0 0 0 0 0 1.6419 1.9621 1.0344 H 0 0 0 0 0 0 1.8946 1.8525 -0.7044 H 0 0 0 0 0 0 -5.2298 -1.8533 0.8021 H 0 0 0 0 0 0 -6.4605 -3.0597 0.8837 H 0 0 0 0 0 0 0.6283 -3.0377 0.6943 H 0 0 0 0 0 0 -0.6281 -4.2165 0.4488 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 20 3 0 0 0 M END > ZINC02025366 > 16.5888 > 0.000117111 > 1 > ZINC02025366-1062 $$$$ ZINC02026477 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.2792 1.3243 0.4170 C 0 0 0 0 0 0 2.3184 -0.0341 0.4225 N 0 0 0 0 0 0 1.1406 -0.6197 0.0723 C 0 0 0 0 0 0 -0.0445 0.0435 -0.2760 C 0 0 0 0 0 0 0.0086 1.4533 -0.2593 C 0 0 0 0 0 0 1.1767 2.0840 0.0983 N 0 3 0 0 0 0 1.2387 3.3736 0.1479 O 0 5 0 0 0 0 -1.0447 2.2270 -0.5697 N 0 0 0 0 0 0 -1.0401 -0.8768 -0.5637 N 0 0 0 0 0 0 -0.5275 -2.0655 -0.4204 N 0 0 0 0 0 0 0.7817 -1.9418 -0.0453 N 0 0 0 0 0 0 1.6491 -3.1441 0.1930 C 0 0 2 0 0 0 2.5274 -2.7477 0.7032 H 0 0 0 0 0 0 1.9804 -3.8948 -1.1064 C 0 0 1 0 0 0 2.9377 -4.4013 -0.9717 H 0 0 0 0 0 0 0.8458 -4.8947 -1.1776 C 0 0 2 0 0 0 -0.0538 -4.4235 -1.5775 H 0 0 0 0 0 0 0.6115 -5.2435 0.3054 C 0 0 2 0 0 0 -0.4348 -5.5086 0.4650 H 0 0 0 0 0 0 0.9379 -4.0367 1.0037 O 0 0 0 0 0 0 1.5290 -6.3520 0.8686 C 0 0 0 0 0 0 1.0203 -6.8131 2.1055 O 0 0 0 0 0 0 1.2122 -5.9716 -2.0219 O 0 0 0 0 0 0 1.9929 -3.1169 -2.2861 O 0 0 0 0 0 0 3.1540 1.8985 0.6850 H 0 0 0 0 0 0 -1.9741 1.8379 -0.5929 H 0 0 0 0 0 0 -0.9261 3.2128 -0.3697 H 0 0 0 0 0 0 1.5620 -7.2094 0.1958 H 0 0 0 0 0 0 2.5535 -5.9977 0.9867 H 0 0 0 0 0 0 1.6415 -7.4115 2.4925 H 0 0 0 0 0 0 0.4536 -6.5254 -2.1442 H 0 0 0 0 0 0 2.0225 -3.7300 -3.0091 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 M CHG 2 6 1 7 -1 M END > ZINC02026477 > 12_S_20_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_R_20_16_21_19 > 71.3341 > 0.000110488 > 1 > 12_S_20_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_R_20_16_21_19 > 12_S_20_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_R_20_16_21_19 > ZINC02026477-1063 $$$$ ZINC02029048 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.3279 -6.0772 2.7778 C 0 0 0 0 0 0 0.7022 -6.4231 1.6273 N 0 0 0 0 0 0 0.3085 -5.4176 0.8189 C 0 0 0 0 0 0 0.5300 -4.0570 1.1480 C 0 0 0 0 0 0 0.2521 -2.8898 0.5755 N 0 0 0 0 0 0 0.7365 -1.9899 1.4460 C 0 0 0 0 0 0 1.3111 -2.4931 2.5495 N 0 0 0 0 0 0 1.1990 -3.8064 2.3740 C 0 0 0 0 0 0 1.6075 -4.8196 3.1981 N 0 0 0 0 0 0 2.3015 -4.5730 4.4599 C 0 0 0 0 0 0 1.3295 -4.3939 5.6420 C 0 0 1 0 0 0 0.8371 -5.3441 5.8588 H 0 0 0 0 0 0 2.0196 -3.8752 6.9123 C 0 0 0 0 0 0 0.9802 -3.5886 7.8158 O 0 0 0 0 0 0 0.3280 -3.4546 5.2917 O 0 0 0 0 0 0 0.6540 -0.6739 1.2468 N 0 0 0 0 0 0 0.2577 -0.0056 0.0235 C 0 0 0 0 0 0 0.0228 1.4796 0.3117 C 0 0 0 0 0 0 1.1815 1.9993 0.9406 O 0 0 0 0 0 0 -0.3122 -5.7621 -0.3170 N 0 0 0 0 0 0 1.6309 -6.8989 3.4123 H 0 0 0 0 0 0 2.9898 -5.3956 4.6629 H 0 0 0 0 0 0 2.9286 -3.6864 4.3457 H 0 0 0 0 0 0 2.7052 -4.6111 7.3345 H 0 0 0 0 0 0 2.5839 -2.9632 6.7116 H 0 0 0 0 0 0 0.2663 -3.3039 7.2489 H 0 0 0 0 0 0 0.6562 -2.9646 4.5455 H 0 0 0 0 0 0 1.1370 -0.0570 1.8890 H 0 0 0 0 0 0 -0.6464 -0.4643 -0.3803 H 0 0 0 0 0 0 1.0451 -0.1314 -0.7212 H 0 0 0 0 0 0 -0.1768 2.0217 -0.6140 H 0 0 0 0 0 0 -0.8420 1.6155 0.9635 H 0 0 0 0 0 0 1.0550 2.9240 1.0947 H 0 0 0 0 0 0 -0.6831 -5.0477 -0.9279 H 0 0 0 0 0 0 -0.5375 -6.7238 -0.5179 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC02029048 > 11_S_15_13_10_12 > -40.0055 > 6.5546e-05 > 1 > 11_S_15_13_10_12 > 11_S_15_13_10_12 > ZINC02029048-1064 $$$$ ZINC02031266 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -5.4298 2.1587 6.9143 C 0 0 0 0 0 0 -4.1346 2.3982 6.3905 O 0 0 0 0 0 0 -3.8805 2.0759 5.1202 C 0 0 0 0 0 0 -4.7038 1.5842 4.3508 O 0 0 0 0 0 0 -2.5618 2.4053 4.8587 N 0 0 0 0 0 0 -1.8340 2.2614 3.6491 C 0 0 0 0 0 0 -2.2647 1.4533 2.5674 C 0 0 0 0 0 0 -1.4799 1.3502 1.4016 C 0 0 0 0 0 0 -0.2609 2.0480 1.3144 C 0 0 0 0 0 0 0.1786 2.8505 2.3834 C 0 0 0 0 0 0 -0.6050 2.9504 3.5502 C 0 0 0 0 0 0 0.7226 1.9469 -0.1821 S 0 0 0 0 0 0 1.1768 0.5596 -0.3422 O 0 0 0 0 0 0 1.6751 3.0669 -0.2027 O 0 0 0 0 0 0 -0.4160 2.2368 -1.4239 N 0 0 2 0 0 0 -1.0181 3.5596 -1.5255 C 0 0 0 0 0 0 -2.3776 3.4012 -2.2084 C 0 0 0 0 0 0 -3.1145 2.4285 -1.4856 O 0 0 0 0 0 0 -6.1833 2.7166 6.3566 H 0 0 0 0 0 0 -5.6775 1.0974 6.8665 H 0 0 0 0 0 0 -5.4742 2.4731 7.9568 H 0 0 0 0 0 0 -2.0939 2.8419 5.6364 H 0 0 0 0 0 0 -3.1893 0.8974 2.6065 H 0 0 0 0 0 0 -1.8096 0.7389 0.5750 H 0 0 0 0 0 0 1.1149 3.3832 2.3010 H 0 0 0 0 0 0 -0.2546 3.5675 4.3648 H 0 0 0 0 0 0 -1.1541 1.5315 -1.3995 H 0 0 0 0 0 0 -1.1430 3.9899 -0.5307 H 0 0 0 0 0 0 -0.3556 4.2219 -2.0847 H 0 0 0 0 0 0 -2.9152 4.3508 -2.2165 H 0 0 0 0 0 0 -2.2585 3.0823 -3.2456 H 0 0 0 0 0 0 -3.9842 2.3690 -1.8559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC02031266 > -36.027 > 8.34782e-05 > 1 > 15_S_12_16_27 > 15_S_12_16_27 > ZINC02031266-1065 $$$$ ZINC02040108 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -0.3331 1.3031 -2.6100 C 0 0 0 0 0 0 -0.8879 1.6853 -1.2333 C 0 0 0 0 0 0 -0.0492 1.1113 -0.0832 C 0 0 0 0 0 0 -0.6154 1.5014 1.3023 C 0 0 0 0 0 0 0.1520 0.9765 2.5534 C 0 0 2 0 0 0 1.6118 1.5052 2.5525 C 0 0 0 0 0 0 1.8152 2.7171 2.6005 O 0 0 0 0 0 0 2.6448 0.6572 2.4999 N 0 0 0 0 0 0 2.5668 -0.6799 2.4643 C 0 0 0 0 0 0 3.5749 -1.3714 2.4044 O 0 0 0 0 0 0 1.3476 -1.2341 2.5021 N 0 0 0 0 0 0 0.1845 -0.5758 2.5550 C 0 0 0 0 0 0 -0.8728 -1.2019 2.6051 O 0 0 0 0 0 0 -0.5824 1.4817 3.8273 C 0 0 0 0 0 0 0.0467 1.0518 5.1664 C 0 0 0 0 0 0 -0.7204 1.5791 6.2344 O 0 0 0 0 0 0 -0.3400 1.3197 7.4837 C 0 0 0 0 0 0 0.6330 0.6527 7.8128 O 0 0 0 0 0 0 -1.2149 1.9208 8.3411 N 0 0 0 0 0 0 -0.3148 0.2209 -2.7435 H 0 0 0 0 0 0 -0.9475 1.7236 -3.4068 H 0 0 0 0 0 0 0.6829 1.6754 -2.7452 H 0 0 0 0 0 0 -1.9169 1.3319 -1.1512 H 0 0 0 0 0 0 -0.9287 2.7726 -1.1529 H 0 0 0 0 0 0 -0.0127 0.0258 -0.1852 H 0 0 0 0 0 0 0.9765 1.4681 -0.1870 H 0 0 0 0 0 0 -0.6694 2.5900 1.3559 H 0 0 0 0 0 0 -1.6504 1.1598 1.3576 H 0 0 0 0 0 0 3.5681 1.0614 2.4882 H 0 0 0 0 0 0 1.3030 -2.2411 2.4921 H 0 0 0 0 0 0 -0.6353 2.5712 3.8055 H 0 0 0 0 0 0 -1.6179 1.1386 3.8072 H 0 0 0 0 0 0 0.0761 -0.0355 5.2521 H 0 0 0 0 0 0 1.0717 1.4160 5.2504 H 0 0 0 0 0 0 -1.9782 2.4438 7.9468 H 0 0 0 0 0 0 -1.0446 1.8051 9.3266 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC02040108 > -108.825 > 0.000118144 > 1 > 5_ANS_4_6_12_14 > 5_ANS_4_6_12_14 > ZINC02040108-1066 $$$$ ZINC02046933 3D Structure written by MMmdl. 31 30 0 0 1 0 999 V2000 -0.0381 -1.4530 -6.9866 C 0 0 0 0 0 0 0.3860 -0.5462 -5.8408 C 0 0 0 0 0 0 0.6029 0.6450 -6.0472 O 0 0 0 0 0 0 0.4962 -1.1168 -4.6405 N 0 0 0 0 0 0 0.8903 -0.4586 -3.4042 C 0 0 0 0 0 0 0.1887 -1.1720 -2.2313 C 0 0 2 0 0 0 -0.8787 -0.9553 -2.2916 H 0 0 0 0 0 0 0.6835 -0.7843 -0.8167 C 0 0 2 0 0 0 0.3786 -1.5776 -0.1302 H 0 0 0 0 0 0 0.1126 0.5254 -0.2555 C 0 0 1 0 0 0 -0.9629 0.5742 -0.4341 H 0 0 0 0 0 0 0.3833 0.7115 1.2463 C 0 0 0 0 0 0 -0.0323 2.0293 1.5362 O 0 0 0 0 0 0 0.7550 1.5928 -0.9283 O 0 0 0 0 0 0 2.0907 -0.6035 -0.8105 O 0 0 0 0 0 0 2.9496 -1.9274 -0.2485 S 0 0 0 0 0 0 4.3416 -1.4831 -0.3723 O 0 0 0 0 0 0 2.4482 -2.0722 1.1241 O 0 0 0 0 0 0 0.2996 -2.5753 -2.4094 O 0 0 0 0 0 0 -0.0977 -0.8875 -7.9166 H 0 0 0 0 0 0 0.6846 -2.2577 -7.1200 H 0 0 0 0 0 0 -1.0169 -1.8877 -6.7851 H 0 0 0 0 0 0 0.2906 -2.0998 -4.5123 H 0 0 0 0 0 0 0.6346 0.6021 -3.4188 H 0 0 0 0 0 0 1.9751 -0.5287 -3.3138 H 0 0 0 0 0 0 -0.1623 -0.0138 1.8510 H 0 0 0 0 0 0 1.4450 0.5984 1.4748 H 0 0 0 0 0 0 0.2081 2.5063 0.7459 H 0 0 0 0 0 0 1.6559 1.2869 -1.0151 H 0 0 0 0 0 0 1.1597 -2.8374 -2.0379 H 0 0 0 0 0 0 2.5398 -2.9870 -1.1828 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 15 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 14 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 31 1 0 0 0 19 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC02046933 > 6_R_19_8_5_7 > 8_R_15_10_6_9 > 10_R_14_8_12_11 > -82.6147 > 6.25032e-05 > 1 > 6_R_19_8_5_7 > 8_R_15_10_6_9 > 10_R_14_8_12_11 > 6_R_19_8_5_7 > 8_R_15_10_6_9 > 10_R_14_8_12_11 > ZINC02046933-1067 $$$$ ZINC02047845 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.6601 0.2493 0.9806 C 0 0 0 0 0 0 0.8303 1.5657 0.8147 N 0 0 0 0 0 0 1.9392 2.0154 0.1925 C 0 0 0 0 0 0 2.8975 1.0792 -0.2643 C 0 0 0 0 0 0 2.5905 -0.2836 -0.0088 C 0 0 0 0 0 0 1.4711 -0.7486 0.6134 N 0 0 0 0 0 0 3.6517 -1.0070 -0.5113 N 0 0 0 0 0 0 4.4793 -0.0626 -1.0891 C 0 0 0 0 0 0 4.1080 1.1818 -0.9351 N 0 0 0 0 0 0 3.7890 -2.4983 -0.5423 C 0 0 2 0 0 0 3.0953 -2.8117 -1.3243 H 0 0 0 0 0 0 3.5155 -3.1386 0.8389 C 0 0 2 0 0 0 3.0569 -2.4227 1.5183 H 0 0 0 0 0 0 4.8997 -3.4571 1.3300 C 0 0 0 0 0 0 5.1485 -4.0027 2.4061 O 0 0 0 0 0 0 5.9163 -3.0431 0.2869 C 0 0 1 0 0 0 6.5918 -3.8744 0.0843 H 0 0 0 0 0 0 5.1253 -2.7713 -0.8750 O 0 0 0 0 0 0 6.7069 -1.8043 0.7514 C 0 0 0 0 0 0 7.7090 -1.4836 -0.1972 O 0 0 0 0 0 0 2.7328 -4.3193 0.7918 O 0 0 0 0 0 0 2.0785 3.3335 0.0312 N 0 0 0 0 0 0 -0.2543 -0.0448 1.4783 H 0 0 0 0 0 0 5.3877 -0.3297 -1.6181 H 0 0 0 0 0 0 6.0605 -0.9447 0.9289 H 0 0 0 0 0 0 7.1997 -2.0216 1.7009 H 0 0 0 0 0 0 8.2375 -0.7730 0.1369 H 0 0 0 0 0 0 2.7656 -4.7024 1.6578 H 0 0 0 0 0 0 1.3583 3.9546 0.3610 H 0 0 0 0 0 0 2.8973 3.6706 -0.4534 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 26 1 0 0 0 20 27 1 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 22 30 1 0 0 0 M END > ZINC02047845 > 10_S_18_7_12_11 > 12_R_21_14_10_13 > 16_S_18_14_19_17 > 13.0936 > 0.000188583 > 1 > 10_S_18_7_12_11 > 12_R_21_14_10_13 > 16_S_18_14_19_17 > 10_S_18_7_12_11 > 12_R_21_14_10_13 > 16_S_18_14_19_17 > ZINC02047845-1068 $$$$ ZINC02048846 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -3.1250 5.1796 2.5749 C 0 0 0 0 0 0 -2.4760 4.5546 1.4943 C 0 0 0 0 0 0 -1.4426 3.7053 1.6874 N 0 0 0 0 0 0 -1.0312 3.4516 2.9630 C 0 0 0 0 0 0 -1.7065 4.0975 4.0399 C 0 0 0 0 0 0 -2.7415 4.9541 3.8469 N 0 0 0 0 0 0 -1.2702 3.8277 5.4540 C 0 0 0 0 0 0 -1.8011 4.3729 6.4215 O 0 0 0 0 0 0 -0.2761 2.9530 5.6164 N 0 0 0 0 0 0 -0.0038 2.7606 6.5652 H 0 0 0 0 0 0 0.3941 2.2997 4.6584 C 0 0 0 0 0 0 1.2716 1.5021 4.9760 O 0 0 0 0 0 0 0.0490 2.5735 3.3089 N 0 0 0 0 0 0 0.7977 1.8182 2.2250 C 0 0 2 0 0 0 1.5446 1.1763 2.6948 H 0 0 0 0 0 0 1.4484 2.7565 1.1937 C 0 0 2 0 0 0 1.2358 3.8073 1.3937 H 0 0 0 0 0 0 0.8472 2.2894 -0.1360 C 0 0 2 0 0 0 0.0502 2.9719 -0.4353 H 0 0 0 0 0 0 0.2641 0.9049 0.1948 C 0 0 1 0 0 0 1.0380 0.1402 0.0987 H 0 0 0 0 0 0 -0.1178 1.0063 1.5581 O 0 0 0 0 0 0 -0.9910 0.5496 -0.6123 C 0 0 0 0 0 0 -1.3197 -0.7996 -0.3658 O 0 0 0 0 0 0 1.8530 2.2332 -1.1508 O 0 0 0 0 0 0 2.8417 2.5682 1.1100 O 0 0 0 0 0 0 -3.9498 5.8594 2.4181 H 0 0 0 0 0 0 -2.7844 4.7369 0.4754 H 0 0 0 0 0 0 -1.8261 1.1984 -0.3433 H 0 0 0 0 0 0 -0.8103 0.6714 -1.6807 H 0 0 0 0 0 0 -1.3528 -0.9129 0.5751 H 0 0 0 0 0 0 1.4663 1.8956 -1.9467 H 0 0 0 0 0 0 2.9688 2.4305 0.1695 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 23 30 1 0 0 0 24 31 1 0 0 0 25 32 1 0 0 0 26 33 1 0 0 0 M END > ZINC02048846 > 14_S_22_13_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 28.2319 > 5.19969e-05 > 1 > 14_S_22_13_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 14_S_22_13_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > ZINC02048846-1069 $$$$ ZINC02048952 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.5869 -1.4010 -0.7857 C 0 0 0 0 0 0 -1.3083 -0.2816 0.0444 O 0 0 0 0 0 0 -0.0327 0.2452 0.0064 C 0 0 0 0 0 0 0.0470 1.6492 0.0747 C 0 0 0 0 0 0 1.2848 2.3091 0.0340 C 0 0 0 0 0 0 2.4792 1.5656 -0.0494 C 0 0 0 0 0 0 2.4227 0.1501 -0.0791 C 0 0 0 0 0 0 1.1687 -0.5150 -0.0623 C 0 0 0 0 0 0 1.1321 -1.8816 -0.0940 O 0 0 0 0 0 0 3.7447 -0.5966 -0.1819 C 0 0 1 0 0 0 3.9744 -0.6366 -1.2461 H 0 0 0 0 0 0 4.8182 0.2117 0.5632 C 0 0 1 0 0 0 4.5376 0.2941 1.6146 H 0 0 0 0 0 0 6.1805 -0.4908 0.4491 C 0 0 2 0 0 0 6.5673 -0.4003 -0.5670 H 0 0 0 0 0 0 6.0698 -1.9742 0.8618 C 0 0 2 0 0 0 7.0018 -2.4877 0.6169 H 0 0 0 0 0 0 4.8822 -2.7129 0.2038 C 0 0 1 0 0 0 4.7174 -3.6481 0.7424 H 0 0 0 0 0 0 3.7008 -1.9174 0.3602 O 0 0 0 0 0 0 5.1352 -3.0844 -1.2748 C 0 0 0 0 0 0 4.0429 -3.8505 -1.7407 O 0 0 0 0 0 0 5.9177 -2.0539 2.2736 O 0 0 0 0 0 0 7.1002 0.0544 1.3717 O 0 0 0 0 0 0 4.8906 1.5185 0.0068 O 0 0 0 0 0 0 3.7849 2.2900 -0.1405 C 0 0 0 0 0 0 3.8694 3.4920 -0.3764 O 0 0 0 0 0 0 -1.1074 2.3650 0.1644 O 0 0 0 0 0 0 -2.6470 -1.4050 -1.0382 H 0 0 0 0 0 0 -1.0261 -1.3735 -1.7215 H 0 0 0 0 0 0 -1.3746 -2.3359 -0.2667 H 0 0 0 0 0 0 1.3125 3.3900 0.0627 H 0 0 0 0 0 0 2.0063 -2.2577 -0.0268 H 0 0 0 0 0 0 5.2970 -2.2194 -1.9170 H 0 0 0 0 0 0 6.0358 -3.6962 -1.3491 H 0 0 0 0 0 0 4.2101 -4.1388 -2.6269 H 0 0 0 0 0 0 4.9877 -2.0644 2.4657 H 0 0 0 0 0 0 6.9851 -0.4701 2.1615 H 0 0 0 0 0 0 -1.8346 1.7574 0.2023 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 26 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 39 1 0 0 0 M END > ZINC02048952 > 10_S_20_12_7_11 > 12_S_25_14_10_13 > 14_R_24_16_12_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 27.4885 > 9.04157e-05 > 1 > 10_S_20_12_7_11 > 12_S_25_14_10_13 > 14_R_24_16_12_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 10_S_20_12_7_11 > 12_S_25_14_10_13 > 14_R_24_16_12_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC02048952-1070 $$$$ ZINC02053084 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.1995 1.6716 0.4781 C 0 0 0 0 0 0 -1.5440 2.9027 -0.1464 C 0 0 0 0 0 0 -0.5331 3.6393 -0.8490 C 0 0 0 0 0 0 0.7860 3.1284 -0.9397 C 0 0 0 0 0 0 1.0792 1.9106 -0.3140 C 0 0 0 0 0 0 0.1190 1.2073 0.3752 C 0 0 0 0 0 0 0.6624 0.0719 0.8808 O 0 0 0 0 0 0 2.0104 0.0805 0.4855 C 0 0 0 0 0 0 2.2587 1.2428 -0.2641 O 0 0 0 0 0 0 -0.8044 4.9330 -1.4978 N 0 3 0 0 0 0 -0.4542 5.0621 -2.6649 O 0 0 0 0 0 0 -1.3312 5.8193 -0.8335 O 0 5 0 0 0 0 -2.9467 3.3720 -0.0746 C 0 0 0 0 0 0 -3.8335 2.7732 0.6375 N 0 0 0 0 0 0 -5.0855 3.2882 0.6379 N 0 0 0 0 0 0 -6.1162 2.7325 1.2943 C 0 0 0 0 0 0 -6.0299 1.6933 1.9485 O 0 0 0 0 0 0 -7.4672 3.4262 1.1780 C 0 0 0 0 0 0 -8.1540 2.9729 -0.0132 N 0 0 0 0 0 0 -8.6134 1.7678 -0.3726 C 0 0 0 0 0 0 -9.1946 1.8059 -1.5571 N 0 0 0 0 0 0 -9.0687 3.1330 -1.9330 N 0 0 0 0 0 0 -8.4527 3.8309 -1.0199 N 0 0 0 0 0 0 -8.4701 0.6465 0.4211 N 0 0 0 0 0 0 -1.9278 1.0832 1.0187 H 0 0 0 0 0 0 1.5529 3.6699 -1.4741 H 0 0 0 0 0 0 2.2195 -0.8007 -0.1227 H 0 0 0 0 0 0 2.6514 0.0682 1.3681 H 0 0 0 0 0 0 -3.2336 4.2511 -0.6526 H 0 0 0 0 0 0 -5.2230 4.1260 0.0905 H 0 0 0 0 0 0 -8.0829 3.1844 2.0445 H 0 0 0 0 0 0 -7.3477 4.5095 1.1510 H 0 0 0 0 0 0 -7.7739 0.6485 1.1599 H 0 0 0 0 0 0 -8.6901 -0.2493 0.0151 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 33 1 0 0 0 24 34 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC02053084 > -10.7537 > 8.42483e-05 > 1 > ZINC02053084-1071 $$$$ ZINC02054173 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -6.9531 -2.8286 5.6372 C 0 0 0 0 0 0 -6.0119 -2.0947 4.8605 O 0 0 0 0 0 0 -5.9493 -2.3194 3.5285 C 0 0 0 0 0 0 -5.0467 -1.5899 2.9116 N 0 0 0 0 0 0 -4.9837 -1.8097 1.6036 C 0 0 0 0 0 0 -5.7348 -2.6683 0.9248 N 0 0 0 0 0 0 -6.5917 -3.3243 1.6816 C 0 0 0 0 0 0 -6.7663 -3.2127 2.9888 N 0 0 0 0 0 0 -7.3568 -4.1996 0.9908 O 0 0 0 0 0 0 -8.3234 -4.9717 1.6972 C 0 0 0 0 0 0 -4.0330 -1.0669 0.8478 N 0 0 0 0 0 0 -3.8001 -1.0859 -0.4703 C 0 0 0 0 0 0 -2.8390 -0.2630 -0.8786 N 0 0 0 0 0 0 -2.4830 0.2537 0.3406 C 0 0 0 0 0 0 -3.1726 -0.1672 1.3984 N 0 0 0 0 0 0 -1.2154 1.5352 0.4438 S 0 0 0 0 0 0 -0.3734 1.2701 1.6188 O 0 0 0 0 0 0 -1.8463 2.8426 0.2140 O 0 0 0 0 0 0 -0.2845 1.1886 -0.9342 N 0 0 0 0 0 0 -7.9762 -2.6313 5.3137 H 0 0 0 0 0 0 -6.7628 -3.9016 5.5838 H 0 0 0 0 0 0 -6.8714 -2.5285 6.6814 H 0 0 0 0 0 0 -7.8534 -5.6059 2.4503 H 0 0 0 0 0 0 -9.0655 -4.3347 2.1810 H 0 0 0 0 0 0 -8.8489 -5.6210 0.9976 H 0 0 0 0 0 0 -4.3606 -1.7202 -1.1433 H 0 0 0 0 0 0 -0.9513 1.0369 -1.6906 H 0 0 0 0 0 0 0.3083 1.9908 -1.1195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 M END > ZINC02054173 > -167.79 > 0.000131902 > 1 > ZINC02054173-1072 $$$$ ZINC02055507 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.3290 -5.2012 -0.0301 C 0 0 0 0 0 0 1.3218 -4.0297 -0.0330 C 0 0 0 0 0 0 0.6236 -2.6650 -0.0187 C 0 0 0 0 0 0 1.6170 -1.6501 -0.0226 O 0 0 0 0 0 0 1.1749 -0.3663 -0.0113 C 0 0 0 0 0 0 2.0563 0.7407 -0.0137 C 0 0 0 0 0 0 1.3698 1.8521 -0.0011 N 0 0 0 0 0 0 0.0226 1.4366 0.0096 O 0 0 0 0 0 0 -0.0729 0.0317 0.0028 N 0 0 0 0 0 0 3.4536 0.6956 -0.0274 N 0 0 0 0 0 0 1.0272 -6.5659 -0.0444 C 0 0 0 0 0 0 0.0338 -7.5808 -0.0408 O 0 0 0 0 0 0 0.4759 -8.8646 -0.0523 C 0 0 0 0 0 0 -0.4055 -9.9716 -0.0503 C 0 0 0 0 0 0 0.2810 -11.0830 -0.0632 N 0 0 0 0 0 0 1.6282 -10.6675 -0.0736 O 0 0 0 0 0 0 1.7237 -9.2627 -0.0665 N 0 0 0 0 0 0 -1.8028 -9.9265 -0.0368 N 0 0 0 0 0 0 -0.3119 -5.1352 0.8501 H 0 0 0 0 0 0 -0.3286 -5.1254 -0.8971 H 0 0 0 0 0 0 1.9627 -4.0957 -0.9132 H 0 0 0 0 0 0 1.9793 -4.1055 0.8340 H 0 0 0 0 0 0 -0.0037 -2.5749 0.8702 H 0 0 0 0 0 0 -0.0205 -2.5652 -0.8945 H 0 0 0 0 0 0 3.9369 -0.1897 -0.0373 H 0 0 0 0 0 0 4.0003 1.5420 -0.0284 H 0 0 0 0 0 0 1.6545 -6.6559 -0.9334 H 0 0 0 0 0 0 1.6713 -6.6659 0.8313 H 0 0 0 0 0 0 -2.2861 -9.0413 -0.0271 H 0 0 0 0 0 0 -2.3495 -10.7729 -0.0364 H 0 0 0 0 0 0 1 2 1 0 0 0 1 11 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC02055507 > 0.336367 > 0.000259606 > 1 > ZINC02055507-1073 $$$$ ZINC02056531 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.9416 0.3083 0.1354 C 0 0 0 0 0 0 2.0080 1.2441 0.1741 O 0 0 0 0 0 0 1.7183 2.5926 0.1743 C 0 0 0 0 0 0 0.4051 3.1146 0.1379 C 0 0 0 0 0 0 0.1617 4.5060 0.1398 C 0 0 0 0 0 0 1.2641 5.4080 0.1794 C 0 0 0 0 0 0 2.5782 4.8743 0.2158 C 0 0 0 0 0 0 2.8129 3.4789 0.2136 C 0 0 0 0 0 0 4.0694 2.9107 0.2480 O 0 0 0 0 0 0 5.2086 3.7572 0.2884 C 0 0 0 0 0 0 1.0235 6.7711 0.1812 O 0 0 0 0 0 0 2.1261 7.6693 0.2207 C 0 0 0 0 0 0 -1.2612 4.9220 0.0992 C 0 0 0 0 0 0 -1.6358 6.1568 0.0961 N 0 0 0 0 0 0 -3.0106 6.1422 0.0542 N 0 0 0 0 0 0 -3.7166 7.2927 0.0404 C 0 0 0 0 0 0 -3.5791 9.3411 0.0583 H 0 0 0 0 0 0 -5.1819 7.2659 -0.0044 C 0 0 0 0 0 0 -5.9522 6.0641 -0.0359 C 0 0 0 0 0 0 -7.2246 6.3388 -0.0728 N 0 0 0 0 0 0 -7.2820 7.7429 -0.0651 O 0 0 0 0 0 0 -5.9897 8.2956 -0.0221 N 0 0 0 0 0 0 -5.4762 4.7428 -0.0302 N 0 0 0 0 0 0 0.2941 0.4043 1.0078 H 0 0 0 0 0 0 0.3483 0.4162 -0.7734 H 0 0 0 0 0 0 1.3522 -0.7016 0.1412 H 0 0 0 0 0 0 -0.4354 2.4393 0.1078 H 0 0 0 0 0 0 3.4252 5.5378 0.2460 H 0 0 0 0 0 0 5.2665 4.3917 -0.5970 H 0 0 0 0 0 0 5.2123 4.3798 1.1840 H 0 0 0 0 0 0 6.1094 3.1439 0.3117 H 0 0 0 0 0 0 2.7705 7.5518 -0.6517 H 0 0 0 0 0 0 1.7559 8.6944 0.2163 H 0 0 0 0 0 0 2.7163 7.5398 1.1291 H 0 0 0 0 0 0 -1.9868 4.1034 0.0717 H 0 0 0 0 0 0 -3.5275 5.2592 0.0325 H 0 0 0 0 0 0 -5.9421 4.2520 0.7290 H 0 0 0 0 0 0 -5.8949 4.2623 -0.8229 H 0 0 0 0 0 0 -3.0604 8.4714 0.0682 N 0 3 0 0 0 0 -2.0478 8.4688 0.0990 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 18 1 0 0 0 16 39 2 0 0 0 17 39 1 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC02056531 > 57.4716 > 7.69372e-05 > 1 > ZINC02056531-1074 $$$$ ZINC02077969 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -9.3404 -5.2602 -0.5069 C 0 0 0 0 0 0 -9.1460 -4.3920 1.0740 S 0 0 0 0 0 0 -7.4213 -3.8426 0.9527 C 0 0 0 0 0 0 -7.0822 -3.1353 2.1077 N 0 0 0 0 0 0 -7.7702 -3.0111 2.8313 H 0 0 0 0 0 0 -5.8746 -2.5959 2.3275 C 0 0 0 0 0 0 -5.6128 -1.9797 3.3603 O 0 0 0 0 0 0 -4.8724 -2.8001 1.2255 C 0 0 0 0 0 0 -5.2908 -3.5299 0.0799 C 0 0 0 0 0 0 -6.5912 -4.0463 -0.0257 N 0 0 0 0 0 0 -4.4511 -3.7558 -0.9577 N 0 0 0 0 0 0 -3.1995 -3.2497 -0.8496 C 0 0 0 0 0 0 -2.7831 -2.5322 0.2967 C 0 0 0 0 0 0 -3.6188 -2.2974 1.3419 N 0 0 0 0 0 0 -1.3764 -1.9637 0.4099 C 0 0 1 0 0 0 -0.6702 -2.6587 -0.0472 H 0 0 0 0 0 0 -1.2655 -0.5778 -0.2682 C 0 0 1 0 0 0 -2.0743 0.0751 0.0656 H 0 0 0 0 0 0 0.0834 0.1290 -0.0368 C 0 0 0 0 0 0 0.1923 1.2305 -0.9346 O 0 0 0 0 0 0 -1.3219 -0.7015 -1.6710 O 0 0 0 0 0 0 -1.0344 -1.8317 1.7751 O 0 0 0 0 0 0 -8.6313 -6.0854 -0.5793 H 0 0 0 0 0 0 -10.3493 -5.6621 -0.5963 H 0 0 0 0 0 0 -9.1637 -4.5798 -1.3405 H 0 0 0 0 0 0 -2.5282 -3.4179 -1.6791 H 0 0 0 0 0 0 0.9135 -0.5593 -0.2064 H 0 0 0 0 0 0 0.1602 0.4754 0.9954 H 0 0 0 0 0 0 0.9845 1.7076 -0.7289 H 0 0 0 0 0 0 -0.8846 0.0976 -1.9618 H 0 0 0 0 0 0 -1.8787 -1.7994 2.2171 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 14 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC02077969 > 15_S_22_17_13_16 > 17_R_21_15_19_18 > 16.8085 > 3.88213e-05 > 1 > 15_S_22_17_13_16 > 17_R_21_15_19_18 > 15_S_22_17_13_16 > 17_R_21_15_19_18 > ZINC02077969-1075 $$$$ ZINC02077970 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 8.2517 3.9387 -0.0002 C 0 0 0 0 0 0 7.0993 5.3348 -0.1187 S 0 0 0 0 0 0 5.5066 4.4663 -0.0915 C 0 0 0 0 0 0 4.4726 5.4005 -0.1772 N 0 0 0 0 0 0 4.6948 6.3797 -0.2391 H 0 0 0 0 0 0 3.1710 5.0783 -0.1808 C 0 0 0 0 0 0 2.2885 5.9337 -0.2514 O 0 0 0 0 0 0 2.8765 3.6065 -0.0898 C 0 0 0 0 0 0 3.9807 2.7170 -0.0032 C 0 0 0 0 0 0 5.3031 3.1862 -0.0063 N 0 0 0 0 0 0 3.8007 1.3790 0.0876 N 0 0 0 0 0 0 2.5205 0.9358 0.0854 C 0 0 0 0 0 0 1.4203 1.8237 -0.0078 C 0 0 0 0 0 0 1.5953 3.1647 -0.0890 N 0 0 0 0 0 0 -0.0252 1.3410 0.0127 C 0 0 2 0 0 0 -0.5844 1.9858 -0.6674 H 0 0 0 0 0 0 -0.6321 1.4082 1.4335 C 0 0 1 0 0 0 -0.1440 2.1920 2.0172 H 0 0 0 0 0 0 -2.1442 1.6826 1.4452 C 0 0 0 0 0 0 -2.6246 1.4756 2.7684 O 0 0 0 0 0 0 -0.4856 0.1599 2.0971 O 0 0 0 0 0 0 -0.1952 0.0033 -0.4057 O 0 0 0 0 0 0 8.0824 3.3809 0.9213 H 0 0 0 0 0 0 8.1176 3.2603 -0.8433 H 0 0 0 0 0 0 9.2810 4.2964 -0.0041 H 0 0 0 0 0 0 2.3776 -0.1319 0.1640 H 0 0 0 0 0 0 -2.3517 2.7035 1.1198 H 0 0 0 0 0 0 -2.6653 1.0097 0.7610 H 0 0 0 0 0 0 -3.5489 1.6827 2.7922 H 0 0 0 0 0 0 -1.1414 0.2151 2.7905 H 0 0 0 0 0 0 -0.2142 -0.4622 0.4317 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 14 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC02077970 > 15_R_22_17_13_16 > 17_R_21_15_19_18 > 20.2764 > 0.000118466 > 1 > 15_R_22_17_13_16 > 17_R_21_15_19_18 > 15_R_22_17_13_16 > 17_R_21_15_19_18 > ZINC02077970-1076 $$$$ ZINC02077971 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -3.2534 1.9065 8.2985 C 0 0 0 0 0 0 -2.4365 3.3694 7.6032 S 0 0 0 0 0 0 -1.6398 2.6543 6.1386 C 0 0 0 0 0 0 -0.9484 3.6574 5.4565 N 0 0 0 0 0 0 -0.9589 4.5974 5.8157 H 0 0 0 0 0 0 -0.2510 3.4527 4.3299 C 0 0 0 0 0 0 0.3547 4.3604 3.7614 O 0 0 0 0 0 0 -0.2614 2.0383 3.8195 C 0 0 0 0 0 0 -0.9847 1.0714 4.5690 C 0 0 0 0 0 0 -1.6723 1.4172 5.7419 N 0 0 0 0 0 0 -1.0400 -0.2246 4.1794 N 0 0 0 0 0 0 -0.3801 -0.5476 3.0435 C 0 0 0 0 0 0 0.3368 0.4176 2.2974 C 0 0 0 0 0 0 0.4034 1.7175 2.6823 N 0 0 0 0 0 0 1.0632 0.0498 1.0116 C 0 0 1 0 0 0 1.6413 -0.8518 1.2220 H 0 0 0 0 0 0 0.0959 -0.2104 -0.1713 C 0 0 2 0 0 0 -0.8513 -0.6179 0.1880 H 0 0 0 0 0 0 0.6779 -1.1826 -1.2085 C 0 0 0 0 0 0 -0.2340 -1.2081 -2.2830 O 0 0 0 0 0 0 -0.1335 1.0121 -0.8517 O 0 0 0 0 0 0 1.9583 1.0855 0.6306 O 0 0 0 0 0 0 -3.7924 2.1710 9.2078 H 0 0 0 0 0 0 -3.9638 1.4899 7.5839 H 0 0 0 0 0 0 -2.5189 1.1385 8.5426 H 0 0 0 0 0 0 -0.4284 -1.5794 2.7274 H 0 0 0 0 0 0 1.6515 -0.8398 -1.5637 H 0 0 0 0 0 0 0.8063 -2.1850 -0.7984 H 0 0 0 0 0 0 -0.5461 -0.3090 -2.3490 H 0 0 0 0 0 0 0.6819 1.4929 -0.7265 H 0 0 0 0 0 0 1.7636 1.7879 1.2492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 14 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC02077971 > 15_S_22_17_13_16 > 17_S_21_15_19_18 > 16.994 > 5.98868e-05 > 1 > 15_S_22_17_13_16 > 17_S_21_15_19_18 > 15_S_22_17_13_16 > 17_S_21_15_19_18 > ZINC02077971-1077 $$$$ ZINC02077972 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.9100 12.2038 0.7535 C 0 0 0 0 0 0 1.2374 11.5967 -0.8181 S 0 0 0 0 0 0 1.5285 9.8139 -0.6506 C 0 0 0 0 0 0 1.0650 9.1634 -1.7959 N 0 0 0 0 0 0 0.6481 9.7026 -2.5364 H 0 0 0 0 0 0 1.1324 7.8375 -1.9822 C 0 0 0 0 0 0 0.7021 7.2964 -2.9998 O 0 0 0 0 0 0 1.7638 7.0646 -0.8575 C 0 0 0 0 0 0 2.2084 7.7947 0.2760 C 0 0 0 0 0 0 2.0734 9.1891 0.3502 N 0 0 0 0 0 0 2.7802 7.1706 1.3316 N 0 0 0 0 0 0 2.9134 5.8266 1.2467 C 0 0 0 0 0 0 2.4690 5.0945 0.1162 C 0 0 0 0 0 0 1.8901 5.7172 -0.9393 N 0 0 0 0 0 0 2.5979 3.5724 0.0070 C 0 0 2 0 0 0 3.0202 3.3470 -0.9742 H 0 0 0 0 0 0 1.2197 2.8670 0.1434 C 0 0 2 0 0 0 0.7394 3.1856 1.0705 H 0 0 0 0 0 0 1.3001 1.3290 0.1088 C 0 0 0 0 0 0 -0.0282 0.8550 0.0797 O 0 0 0 0 0 0 0.3738 3.2164 -0.9440 O 0 0 0 0 0 0 3.4953 3.0314 0.9605 O 0 0 0 0 0 0 1.3763 11.7598 1.5944 H 0 0 0 0 0 0 2.9663 11.9478 0.8413 H 0 0 0 0 0 0 1.8105 13.2872 0.8138 H 0 0 0 0 0 0 3.3751 5.3416 2.0938 H 0 0 0 0 0 0 1.8229 0.9255 0.9767 H 0 0 0 0 0 0 1.8279 0.9878 -0.7832 H 0 0 0 0 0 0 -0.4700 1.4629 -0.5082 H 0 0 0 0 0 0 0.5676 4.1214 -1.1785 H 0 0 0 0 0 0 3.1230 3.1328 1.8235 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 14 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC02077972 > 15_R_22_17_13_16 > 17_S_21_15_19_18 > 26.6385 > 4.59007e-05 > 1 > 15_R_22_17_13_16 > 17_S_21_15_19_18 > 15_R_22_17_13_16 > 17_S_21_15_19_18 > ZINC02077972-1078 $$$$ ZINC02090379 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.5360 7.4972 -2.7578 C 0 0 0 0 0 0 -1.2016 7.3651 -1.3777 C 0 0 1 0 0 0 -0.4388 7.4569 -0.6011 H 0 0 0 0 0 0 -2.3147 8.4154 -1.1524 C 0 0 1 0 0 0 -2.9920 8.4184 -2.0079 H 0 0 0 0 0 0 -3.1031 8.1434 0.1429 C 0 0 1 0 0 0 -4.0248 8.7285 0.1392 H 0 0 0 0 0 0 -3.4533 6.6537 0.3235 C 0 0 1 0 0 0 -4.2868 6.4071 -0.3368 H 0 0 0 0 0 0 -2.2616 5.7323 -0.0226 C 0 0 2 0 0 0 -1.4625 5.9080 0.7005 H 0 0 0 0 0 0 -1.8147 6.0797 -1.3258 O 0 0 0 0 0 0 -2.7542 3.9907 0.1184 S 0 0 0 0 0 0 -1.1450 3.1861 0.0592 C 0 0 0 0 0 0 -1.1744 1.6876 0.0687 C 0 0 0 0 0 0 -2.2202 1.0405 0.1296 O 0 0 0 0 0 0 0.0334 1.0855 0.0126 N 0 0 0 0 0 0 0.0470 0.0809 0.0136 H 0 0 0 0 0 0 1.2257 1.7148 -0.0488 C 0 0 0 0 0 0 2.2878 1.1095 -0.1028 O 0 0 0 0 0 0 1.1544 3.0667 -0.0428 N 0 0 0 0 0 0 2.0120 3.5996 -0.1029 H 0 0 0 0 0 0 -0.0100 3.8105 0.0117 N 0 0 0 0 0 0 -3.8599 6.4737 1.6762 O 0 0 0 0 0 0 -2.3507 8.5639 1.2728 O 0 0 0 0 0 0 -1.7681 9.7013 -0.9674 O 0 0 0 0 0 0 0.6583 6.7355 -2.7972 O 0 0 0 0 0 0 -1.2153 7.1849 -3.5517 H 0 0 0 0 0 0 -0.2766 8.5403 -2.9461 H 0 0 0 0 0 0 -4.0955 5.5623 1.7911 H 0 0 0 0 0 0 -2.7553 8.0928 1.9984 H 0 0 0 0 0 0 -1.6290 9.7423 -0.0212 H 0 0 0 0 0 0 1.0522 6.8305 -3.6509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 24 30 1 0 0 0 25 31 1 0 0 0 26 32 1 0 0 0 27 33 1 0 0 0 M END > ZINC02090379 > 2_S_12_4_1_3 > 4_S_26_6_2_5 > 6_S_25_8_4_7 > 8_S_24_10_6_9 > 10_R_13_12_8_11 > 14.1796 > 7.47498e-05 > 1 > 2_S_12_4_1_3 > 4_S_26_6_2_5 > 6_S_25_8_4_7 > 8_S_24_10_6_9 > 10_R_13_12_8_11 > 2_S_12_4_1_3 > 4_S_26_6_2_5 > 6_S_25_8_4_7 > 8_S_24_10_6_9 > 10_R_13_12_8_11 > ZINC02090379-1079 $$$$ ZINC02090717 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.9021 3.0464 -2.8309 C 0 0 0 0 0 0 3.4352 2.9182 -1.3731 C 0 0 1 0 0 0 4.2251 2.5051 -0.7415 H 0 0 0 0 0 0 2.9060 4.2248 -0.7745 C 0 0 1 0 0 0 2.3816 4.8062 -1.5346 H 0 0 0 0 0 0 1.9235 3.7524 0.3014 C 0 0 1 0 0 0 0.9964 4.3229 0.2199 H 0 0 0 0 0 0 1.7047 2.2584 -0.0118 C 0 0 2 0 0 0 2.2794 1.6555 0.6940 H 0 0 0 0 0 0 2.2831 2.0926 -1.2963 O 0 0 0 0 0 0 -0.0499 1.8105 0.0959 S 0 0 0 0 0 0 0.0577 0.0149 0.0397 C 0 0 0 0 0 0 -1.2563 -0.7068 0.0209 C 0 0 0 0 0 0 -2.3398 -0.1233 0.0526 O 0 0 0 0 0 0 -1.1748 -2.0542 -0.0261 N 0 0 0 0 0 0 -2.0390 -2.5665 -0.0430 H 0 0 0 0 0 0 -0.0342 -2.7743 -0.0548 C 0 0 0 0 0 0 -0.0274 -3.9970 -0.0986 O 0 0 0 0 0 0 1.1021 -2.0386 -0.0273 N 0 0 0 0 0 0 1.9911 -2.5201 -0.0568 H 0 0 0 0 0 0 1.1661 -0.6575 0.0200 N 0 0 0 0 0 0 2.4799 3.9369 1.6050 O 0 0 0 0 0 0 3.9068 5.0028 -0.1533 O 0 0 0 0 0 0 4.6237 1.8904 -3.2147 O 0 0 0 0 0 0 3.0566 3.2095 -3.5003 H 0 0 0 0 0 0 4.5654 3.9075 -2.9273 H 0 0 0 0 0 0 1.8479 3.6377 2.2443 H 0 0 0 0 0 0 3.7785 4.8039 0.7754 H 0 0 0 0 0 0 4.8918 1.9811 -4.1164 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 22 27 1 0 0 0 23 28 1 0 0 0 24 29 1 0 0 0 M END > ZINC02090717 > 2_S_10_4_1_3 > 4_S_23_6_2_5 > 6_S_22_8_4_7 > 8_R_11_10_6_9 > 16.6553 > 8.02636e-05 > 1 > 2_S_10_4_1_3 > 4_S_23_6_2_5 > 6_S_22_8_4_7 > 8_R_11_10_6_9 > 2_S_10_4_1_3 > 4_S_23_6_2_5 > 6_S_22_8_4_7 > 8_R_11_10_6_9 > ZINC02090717-1080 $$$$ ZINC02104398 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 0.8218 4.0903 1.0007 C 0 0 0 0 0 0 -0.4646 3.5810 1.2457 C 0 0 0 0 0 0 -0.7316 2.2200 1.0172 C 0 0 0 0 0 0 0.2782 1.3595 0.5435 C 0 0 0 0 0 0 1.5869 1.8617 0.2867 C 0 0 0 0 0 0 1.8370 3.2380 0.5260 C 0 0 0 0 0 0 2.6867 0.9774 -0.2207 C 0 0 0 0 0 0 2.5607 -0.2377 -0.3940 O 0 0 0 0 0 0 3.8295 1.6394 -0.4788 O 0 0 0 0 0 0 4.9544 0.9205 -0.9587 C 0 0 0 0 0 0 6.1111 1.9082 -1.1641 C 0 0 1 0 0 0 6.1803 2.5471 -0.2840 H 0 0 0 0 0 0 7.4600 1.1861 -1.4209 C 0 0 2 0 0 0 7.5058 0.2422 -0.8740 H 0 0 0 0 0 0 8.7078 2.0318 -1.0662 C 0 0 1 0 0 0 8.5616 3.0652 -1.3859 H 0 0 0 0 0 0 9.1187 1.9664 0.4229 C 0 0 1 0 0 0 9.2831 0.9302 0.7245 H 0 0 0 0 0 0 10.3736 2.7938 0.7521 C 0 0 0 0 0 0 10.4817 2.9227 2.1671 O 0 0 0 0 0 0 8.1310 2.5159 1.2611 O 0 0 0 0 0 0 9.7449 1.4706 -1.8409 O 0 0 0 0 0 0 7.4888 0.9149 -2.8176 O 0 0 0 0 0 0 5.8033 2.7058 -2.3067 O 0 0 0 0 0 0 -0.0644 0.0499 0.3492 O 0 0 0 0 0 0 1.0305 5.1357 1.1786 H 0 0 0 0 0 0 -1.2471 4.2305 1.6102 H 0 0 0 0 0 0 -1.7209 1.8293 1.2076 H 0 0 0 0 0 0 2.8141 3.6647 0.3542 H 0 0 0 0 0 0 5.2335 0.1697 -0.2176 H 0 0 0 0 0 0 4.7189 0.3942 -1.8854 H 0 0 0 0 0 0 11.2633 2.3115 0.3430 H 0 0 0 0 0 0 10.3122 3.7871 0.3039 H 0 0 0 0 0 0 11.3131 3.3310 2.3669 H 0 0 0 0 0 0 8.6485 2.7796 2.0232 H 0 0 0 0 0 0 9.2642 1.0718 -2.5683 H 0 0 0 0 0 0 6.9281 1.6106 -3.1678 H 0 0 0 0 0 0 4.9717 3.1297 -2.1377 H 0 0 0 0 0 0 0.6692 -0.4779 0.0516 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC02104398 > 11_S_24_13_10_12 > 13_R_23_15_11_14 > 15_R_22_13_17_16 > 17_R_21_15_19_18 > 20.3178 > 9.77515e-05 > 1 > 11_S_24_13_10_12 > 13_R_23_15_11_14 > 15_R_22_13_17_16 > 17_R_21_15_19_18 > 11_S_24_13_10_12 > 13_R_23_15_11_14 > 15_R_22_13_17_16 > 17_R_21_15_19_18 > ZINC02104398-1081 $$$$ ZINC02105930 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.3263 -5.9916 2.7837 C 0 0 0 0 0 0 0.7365 -6.3710 1.6247 N 0 0 0 0 0 0 0.3487 -5.3867 0.7886 C 0 0 0 0 0 0 0.5416 -4.0162 1.0949 C 0 0 0 0 0 0 0.2663 -2.8690 0.4819 N 0 0 0 0 0 0 0.7210 -1.9411 1.3388 C 0 0 0 0 0 0 1.2750 -2.4075 2.4668 N 0 0 0 0 0 0 1.1716 -3.7269 2.3342 C 0 0 0 0 0 0 1.5702 -4.7217 3.1882 N 0 0 0 0 0 0 2.2124 -4.4378 4.4657 C 0 0 0 0 0 0 1.1929 -4.3594 5.6136 C 0 0 0 0 0 0 1.8489 -4.0162 6.9572 C 0 0 0 0 0 0 0.8650 -4.0058 7.9703 O 0 0 0 0 0 0 0.6354 -0.6317 1.0973 N 0 0 0 0 0 0 0.2714 -0.0029 -0.1566 C 0 0 0 0 0 0 -0.0017 1.4845 0.0812 C 0 0 0 0 0 0 1.1330 2.0510 0.7126 O 0 0 0 0 0 0 -0.2351 -5.7625 -0.3574 N 0 0 0 0 0 0 1.6243 -6.7927 3.4462 H 0 0 0 0 0 0 2.9554 -5.2104 4.6703 H 0 0 0 0 0 0 2.7654 -3.4998 4.3884 H 0 0 0 0 0 0 0.4382 -3.6064 5.3811 H 0 0 0 0 0 0 0.6633 -5.3090 5.7009 H 0 0 0 0 0 0 2.6173 -4.7488 7.2082 H 0 0 0 0 0 0 2.3305 -3.0384 6.9072 H 0 0 0 0 0 0 1.2660 -3.7529 8.7888 H 0 0 0 0 0 0 1.0963 0.0004 1.7402 H 0 0 0 0 0 0 -0.6096 -0.4896 -0.5780 H 0 0 0 0 0 0 1.0862 -0.1342 -0.8701 H 0 0 0 0 0 0 -0.1959 1.9928 -0.8646 H 0 0 0 0 0 0 -0.8816 1.6204 0.7125 H 0 0 0 0 0 0 0.9775 2.9741 0.8463 H 0 0 0 0 0 0 -0.5769 -5.0657 -1.0043 H 0 0 0 0 0 0 -0.4137 -6.7333 -0.5607 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC02105930 > -19.0033 > 6.80291e-05 > 1 > ZINC02105930-1082 $$$$ ZINC02106202 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 4.9213 4.1706 1.3862 C 0 0 0 0 0 0 6.3810 3.7875 1.0604 C 0 0 1 0 0 0 6.7707 3.1612 1.8650 H 0 0 0 0 0 0 6.4684 3.0118 -0.2668 C 0 0 1 0 0 0 7.4682 2.5912 -0.3850 H 0 0 0 0 0 0 5.4153 1.8842 -0.3007 C 0 0 1 0 0 0 5.6884 1.1400 0.4492 H 0 0 0 0 0 0 4.0107 2.4205 0.0569 C 0 0 2 0 0 0 3.7282 3.1748 -0.6802 H 0 0 0 0 0 0 4.0938 3.0135 1.3530 O 0 0 0 0 0 0 2.7839 1.0828 -0.0241 S 0 0 0 0 0 0 1.2523 2.0284 -0.0090 C 0 0 0 0 0 0 -0.0047 1.2116 -0.0437 C 0 0 0 0 0 0 -0.0021 -0.0187 -0.0845 O 0 0 0 0 0 0 -1.1546 1.9199 -0.0292 N 0 0 0 0 0 0 -2.0141 1.3998 -0.0509 H 0 0 0 0 0 0 -1.2514 3.2649 0.0110 C 0 0 0 0 0 0 -2.3262 3.8494 0.0237 O 0 0 0 0 0 0 -0.0661 3.9188 0.0364 N 0 0 0 0 0 0 -0.0735 4.9294 0.0652 H 0 0 0 0 0 0 1.1826 3.3231 0.0285 N 0 0 0 0 0 0 5.4399 1.2267 -1.5570 O 0 0 0 0 0 0 6.2755 3.9687 -1.2927 O 0 0 0 0 0 0 7.1826 4.9560 0.9496 O 0 0 0 0 0 0 4.8604 4.6150 2.3798 H 0 0 0 0 0 0 4.5404 4.9155 0.6849 H 0 0 0 0 0 0 4.6791 0.6690 -1.6156 H 0 0 0 0 0 0 6.7735 4.7231 -0.9939 H 0 0 0 0 0 0 7.1835 5.4033 1.7839 H 0 0 0 0 0 0 1 10 1 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 22 27 1 0 0 0 23 28 1 0 0 0 24 29 1 0 0 0 M END > ZINC02106202 > 2_S_24_4_1_3 > 4_S_23_6_2_5 > 6_S_22_8_4_7 > 8_R_11_10_6_9 > 14.6049 > 6.53969e-05 > 1 > 2_S_24_4_1_3 > 4_S_23_6_2_5 > 6_S_22_8_4_7 > 8_R_11_10_6_9 > 2_S_24_4_1_3 > 4_S_23_6_2_5 > 6_S_22_8_4_7 > 8_R_11_10_6_9 > ZINC02106202-1083 $$$$ ZINC02115536 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.6557 4.0678 4.0530 C 0 0 0 0 0 0 3.5255 3.3568 3.6018 C 0 0 0 0 0 0 3.1691 2.1263 4.2008 C 0 0 0 0 0 0 3.9607 1.6245 5.2547 C 0 0 0 0 0 0 5.0899 2.3388 5.7036 C 0 0 0 0 0 0 5.4489 3.5664 5.1070 C 0 0 0 0 0 0 6.6578 4.3263 5.5846 C 0 0 0 0 0 0 6.9424 5.4116 5.0297 O 0 0 0 0 0 0 2.0988 1.4073 3.8014 N 0 0 0 0 0 0 1.1767 1.8039 2.7595 C 0 0 2 0 0 0 0.8301 2.8140 2.9931 H 0 0 0 0 0 0 0.0052 0.7950 2.7293 C 0 0 2 0 0 0 0.4031 -0.2042 2.5435 H 0 0 0 0 0 0 -0.9890 1.2002 1.6239 C 0 0 2 0 0 0 -1.7172 0.4005 1.4784 H 0 0 0 0 0 0 -0.2806 1.4822 0.2872 C 0 0 2 0 0 0 0.0193 0.5343 -0.1632 H 0 0 0 0 0 0 0.9754 2.3506 0.4910 C 0 0 0 0 0 0 1.7840 1.7730 1.5052 O 0 0 0 0 0 0 -1.2037 2.1468 -0.5664 O 0 0 0 0 0 0 -1.7119 2.3644 1.9931 O 0 0 0 0 0 0 -0.7357 0.8155 3.9260 O 0 0 0 0 0 0 4.9309 5.0061 3.5934 H 0 0 0 0 0 0 2.9531 3.7700 2.7869 H 0 0 0 0 0 0 3.7140 0.6899 5.7339 H 0 0 0 0 0 0 5.6960 1.9541 6.5112 H 0 0 0 0 0 0 1.9538 0.4899 4.1940 H 0 0 0 0 0 0 1.5534 2.4066 -0.4316 H 0 0 0 0 0 0 0.7139 3.3750 0.7639 H 0 0 0 0 0 0 -0.7676 2.3243 -1.3878 H 0 0 0 0 0 0 -1.9892 2.7192 1.1522 H 0 0 0 0 0 0 -1.2623 1.6051 3.8459 H 0 0 0 0 0 0 7.3376 3.8461 6.5194 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC02115536 > 10_S_19_9_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_20_14_18_17 > 8.69941 > 0.000121311 > 1 > 10_S_19_9_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_20_14_18_17 > 10_S_19_9_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_20_14_18_17 > ZINC02115536-1084 $$$$ ZINC02115537 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 5.3932 6.3576 1.5254 C 0 0 0 0 0 0 4.3247 5.5500 1.0867 C 0 0 0 0 0 0 4.0091 4.3524 1.7696 C 0 0 0 0 0 0 4.7807 3.9789 2.8895 C 0 0 0 0 0 0 5.8472 4.7896 3.3250 C 0 0 0 0 0 0 6.1635 5.9864 2.6481 C 0 0 0 0 0 0 7.3043 6.8503 3.1152 C 0 0 0 0 0 0 7.5519 7.9060 2.4907 O 0 0 0 0 0 0 2.9985 3.5395 1.3942 N 0 0 0 0 0 0 2.1294 3.7795 0.2550 C 0 0 2 0 0 0 1.7867 4.8111 0.3521 H 0 0 0 0 0 0 0.9032 2.8221 0.2790 C 0 0 2 0 0 0 0.4969 2.8119 1.2919 H 0 0 0 0 0 0 1.3514 1.3996 -0.1158 C 0 0 2 0 0 0 2.0511 1.0235 0.6319 H 0 0 0 0 0 0 2.0451 1.4294 -1.4745 C 0 0 1 0 0 0 1.3581 1.7912 -2.2422 H 0 0 0 0 0 0 3.2457 2.3832 -1.3714 C 0 0 0 0 0 0 2.7931 3.6769 -0.9776 O 0 0 0 0 0 0 2.4478 0.1068 -1.8001 O 0 0 0 0 0 0 0.2865 0.4735 -0.1916 O 0 0 0 0 0 0 -0.1228 3.3047 -0.5681 O 0 0 0 0 0 0 5.6383 7.2715 1.0032 H 0 0 0 0 0 0 3.7725 5.8657 0.2156 H 0 0 0 0 0 0 4.5667 3.0726 3.4346 H 0 0 0 0 0 0 6.4371 4.5050 4.1847 H 0 0 0 0 0 0 3.0195 2.6048 1.7704 H 0 0 0 0 0 0 3.7471 2.4705 -2.3352 H 0 0 0 0 0 0 3.9873 2.0142 -0.6611 H 0 0 0 0 0 0 2.9192 0.1440 -2.6194 H 0 0 0 0 0 0 0.6155 -0.1935 -0.7822 H 0 0 0 0 0 0 -0.3313 4.1840 -0.2973 H 0 0 0 0 0 0 7.9647 6.4815 4.1122 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC02115537 > 10_S_19_9_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_R_20_14_18_17 > 14.7255 > 9.09608e-05 > 1 > 10_S_19_9_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_R_20_14_18_17 > 10_S_19_9_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_R_20_14_18_17 > ZINC02115537-1085 $$$$ ZINC02115539 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.3697 3.9514 1.9527 C 0 0 0 0 0 0 3.2538 3.2933 1.3985 C 0 0 0 0 0 0 2.8871 2.0047 1.8524 C 0 0 0 0 0 0 3.6574 1.3896 2.8612 C 0 0 0 0 0 0 4.7718 2.0518 3.4131 C 0 0 0 0 0 0 5.1379 3.3387 2.9653 C 0 0 0 0 0 0 6.3285 4.0449 3.5561 C 0 0 0 0 0 0 6.6184 5.1863 3.1330 O 0 0 0 0 0 0 1.8252 1.3302 1.3611 N 0 0 0 0 0 0 0.9792 1.8118 0.2860 C 0 0 2 0 0 0 0.7138 2.8488 0.5081 H 0 0 0 0 0 0 -0.2777 0.9250 0.2286 C 0 0 2 0 0 0 0.0299 -0.1048 0.0389 H 0 0 0 0 0 0 -1.1927 1.4453 -0.9031 C 0 0 1 0 0 0 -1.6421 2.3969 -0.6144 H 0 0 0 0 0 0 -0.4064 1.6028 -2.2181 C 0 0 1 0 0 0 -1.0200 2.1263 -2.9534 H 0 0 0 0 0 0 0.9110 2.3639 -2.0028 C 0 0 0 0 0 0 1.6279 1.7382 -0.9427 O 0 0 0 0 0 0 -0.0845 0.3247 -2.7459 O 0 0 0 0 0 0 -2.2009 0.5039 -1.2129 O 0 0 0 0 0 0 -0.9327 1.0042 1.4734 O 0 0 0 0 0 0 4.6535 4.9348 1.6059 H 0 0 0 0 0 0 2.7066 3.7968 0.6181 H 0 0 0 0 0 0 3.4060 0.4079 3.2319 H 0 0 0 0 0 0 5.3607 1.5821 4.1881 H 0 0 0 0 0 0 1.8309 0.3319 1.5109 H 0 0 0 0 0 0 0.7205 3.4104 -1.7584 H 0 0 0 0 0 0 1.5181 2.3578 -2.9089 H 0 0 0 0 0 0 0.7399 0.0743 -2.3446 H 0 0 0 0 0 0 -1.7839 -0.0780 -1.8407 H 0 0 0 0 0 0 -0.2492 1.1884 2.1059 H 0 0 0 0 0 0 6.9852 3.4655 4.4499 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC02115539 > 10_S_19_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_20_14_18_17 > 6.95677 > 0.000149671 > 1 > 10_S_19_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_20_14_18_17 > 10_S_19_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_20_14_18_17 > ZINC02115539-1086 $$$$ ZINC02128547 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 8.9044 0.6407 4.1875 C 0 0 0 0 0 0 8.4373 1.5426 3.0418 C 0 0 0 0 0 0 7.1915 1.0694 2.5497 O 0 0 0 0 0 0 6.5973 1.7216 1.5313 C 0 0 0 0 0 0 7.0556 2.7203 0.9820 O 0 0 0 0 0 0 5.3107 1.0831 1.1526 C 0 0 0 0 0 0 4.4049 1.4336 0.1584 C 0 0 0 0 0 0 3.3478 0.5512 0.1846 N 0 3 0 0 0 0 3.6791 -0.3071 1.1860 C 0 0 0 0 0 0 4.8259 -0.0303 1.7978 N 0 0 0 0 0 0 5.2679 -0.5204 2.5685 H 0 0 0 0 0 0 2.1465 0.4595 -0.6999 C 0 0 2 0 0 0 2.5378 0.1611 -1.6746 H 0 0 0 0 0 0 1.3756 1.7899 -0.7060 C 0 0 2 0 0 0 1.7191 2.4451 0.0967 H 0 0 0 0 0 0 -0.0628 1.3409 -0.4657 C 0 0 2 0 0 0 -0.6517 2.1022 0.0500 H 0 0 0 0 0 0 0.1093 0.0641 0.3719 C 0 0 1 0 0 0 -0.7341 -0.6185 0.2570 H 0 0 0 0 0 0 1.2938 -0.5145 -0.1756 O 0 0 0 0 0 0 0.3447 0.3600 1.8700 C 0 0 0 0 0 0 0.7563 -0.8209 2.5330 O 0 0 0 0 0 0 -0.6782 1.0558 -1.7193 O 0 0 0 0 0 0 1.4324 2.4380 -1.9524 O 0 0 0 0 0 0 4.4784 2.4507 -0.7171 N 0 0 0 0 0 0 8.1892 0.6417 5.0104 H 0 0 0 0 0 0 9.0375 -0.3885 3.8534 H 0 0 0 0 0 0 9.8610 0.9852 4.5820 H 0 0 0 0 0 0 9.1778 1.5445 2.2401 H 0 0 0 0 0 0 8.3330 2.5708 3.3923 H 0 0 0 0 0 0 3.0446 -1.1392 1.4514 H 0 0 0 0 0 0 1.1038 1.1273 2.0210 H 0 0 0 0 0 0 -0.5713 0.7333 2.3318 H 0 0 0 0 0 0 0.0322 -1.4353 2.5452 H 0 0 0 0 0 0 -1.5605 0.7376 -1.5774 H 0 0 0 0 0 0 0.6612 2.0992 -2.4129 H 0 0 0 0 0 0 3.7448 2.6620 -1.3924 H 0 0 0 0 0 0 5.2679 3.0901 -0.7245 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 M CHG 1 8 1 M END > ZINC02128547 > 12_S_20_8_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 66.1991 > 0.000132398 > 1 > 12_S_20_8_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_8_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC02128547-1087 $$$$ ZINC02128716 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.3048 3.4917 -6.2013 C 0 0 0 0 0 0 2.6011 4.0719 -7.2742 C 0 0 0 0 0 0 1.2561 4.4685 -7.1136 C 0 0 0 0 0 0 0.6254 4.2770 -5.8662 C 0 0 0 0 0 0 1.3219 3.7053 -4.7836 C 0 0 0 0 0 0 2.6681 3.3092 -4.9586 C 0 0 0 0 0 0 0.6707 3.5596 -3.6116 N 0 0 0 0 0 0 1.2933 3.1844 -2.3608 C 0 0 1 0 0 0 2.2000 3.7848 -2.2475 H 0 0 0 0 0 0 0.2927 3.4566 -1.2288 C 0 0 2 0 0 0 0.0101 4.5113 -1.2474 H 0 0 0 0 0 0 0.9718 3.1136 0.1118 C 0 0 2 0 0 0 1.7908 3.8141 0.2828 H 0 0 0 0 0 0 1.5260 1.6774 0.1179 C 0 0 2 0 0 0 2.1646 1.5264 0.9893 H 0 0 0 0 0 0 2.3310 1.4061 -1.1680 C 0 0 0 0 0 0 1.5945 1.8228 -2.3189 O 0 0 0 0 0 0 0.4641 0.7444 0.2045 O 0 0 0 0 0 0 0.0319 3.2595 1.1553 O 0 0 0 0 0 0 -0.8508 2.6524 -1.4585 O 0 0 0 0 0 0 0.5008 5.0904 -8.2540 C 0 0 0 0 0 0 -0.6899 5.4280 -8.0688 O 0 0 0 0 0 0 4.3304 3.1857 -6.3375 H 0 0 0 0 0 0 3.0795 4.2183 -8.2328 H 0 0 0 0 0 0 -0.4040 4.5897 -5.7636 H 0 0 0 0 0 0 3.2229 2.8504 -4.1556 H 0 0 0 0 0 0 -0.3289 3.7185 -3.6131 H 0 0 0 0 0 0 3.2807 1.9424 -1.1397 H 0 0 0 0 0 0 2.5738 0.3465 -1.2557 H 0 0 0 0 0 0 -0.1510 0.9954 -0.4781 H 0 0 0 0 0 0 -0.6525 2.6330 0.9536 H 0 0 0 0 0 0 -0.6495 2.2093 -2.2783 H 0 0 0 0 0 0 1.0894 5.2512 -9.3463 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC02128716 > 8_R_17_7_10_9 > 10_S_20_8_12_11 > 12_S_19_10_14_13 > 14_S_18_12_16_15 > -3.84866 > 0.00013546 > 1 > 8_R_17_7_10_9 > 10_S_20_8_12_11 > 12_S_19_10_14_13 > 14_S_18_12_16_15 > 8_R_17_7_10_9 > 10_S_20_8_12_11 > 12_S_19_10_14_13 > 14_S_18_12_16_15 > ZINC02128716-1088 $$$$ ZINC02133555 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.4142 1.8721 0.1862 C 0 0 0 0 0 0 -0.0644 1.2009 -0.0085 C 0 0 0 0 0 0 0.0433 -0.1273 -0.2045 C 0 0 0 0 0 0 1.3477 -0.8017 -0.3960 C 0 0 0 0 0 0 1.4341 -2.0135 -0.5772 O 0 0 0 0 0 0 2.4528 0.0036 -0.3615 O 0 0 0 0 0 0 2.3869 1.3660 -0.1628 C 0 0 0 0 0 0 1.1525 2.0270 0.0194 C 0 0 0 0 0 0 1.1370 3.4241 0.2212 C 0 0 0 0 0 0 2.3401 4.1554 0.2373 C 0 0 0 0 0 0 3.5828 3.5001 0.0503 C 0 0 0 0 0 0 3.5867 2.1045 -0.1433 C 0 0 0 0 0 0 4.8111 4.1296 0.0515 O 0 0 0 0 0 0 4.8454 5.5235 0.0376 C 0 0 2 0 0 0 4.2211 5.9036 -0.7751 H 0 0 0 0 0 0 6.3209 5.9224 -0.1497 C 0 0 2 0 0 0 6.9001 5.4942 0.6714 H 0 0 0 0 0 0 6.4060 7.4553 -0.1597 C 0 0 1 0 0 0 5.8975 7.8464 -1.0434 H 0 0 0 0 0 0 5.7744 8.0607 1.0982 C 0 0 1 0 0 0 5.6865 9.1406 0.9687 H 0 0 0 0 0 0 4.3704 7.4595 1.3485 C 0 0 1 0 0 0 3.7075 7.8281 0.5628 H 0 0 0 0 0 0 4.4270 6.0346 1.2660 O 0 0 0 0 0 0 3.7746 7.8383 2.7128 C 0 0 0 0 0 0 2.3626 7.7205 2.6669 O 0 0 0 0 0 0 6.6714 7.8496 2.1682 O 0 0 0 0 0 0 7.7798 7.7996 -0.2182 O 0 0 0 0 0 0 6.8344 5.4873 -1.3955 O 0 0 0 0 0 0 -1.4594 2.3660 1.1574 H 0 0 0 0 0 0 -1.5880 2.6159 -0.5921 H 0 0 0 0 0 0 -2.2288 1.1482 0.1429 H 0 0 0 0 0 0 -0.8355 -0.7537 -0.2283 H 0 0 0 0 0 0 0.2081 3.9525 0.3730 H 0 0 0 0 0 0 2.2795 5.2193 0.4144 H 0 0 0 0 0 0 4.5262 1.5896 -0.2793 H 0 0 0 0 0 0 4.1937 7.2106 3.5008 H 0 0 0 0 0 0 4.0229 8.8711 2.9611 H 0 0 0 0 0 0 2.0323 7.7618 3.5521 H 0 0 0 0 0 0 7.5293 7.9242 1.7569 H 0 0 0 0 0 0 8.1387 7.2252 -0.8875 H 0 0 0 0 0 0 6.6807 4.5519 -1.4358 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 27 40 1 0 0 0 28 41 1 0 0 0 29 42 1 0 0 0 M END > ZINC02133555 > 14_R_13_24_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_R_27_18_22_21 > 22_S_24_20_25_23 > 41.0811 > 9.63174e-05 > 1 > 14_R_13_24_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_R_27_18_22_21 > 22_S_24_20_25_23 > 14_R_13_24_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_R_27_18_22_21 > 22_S_24_20_25_23 > ZINC02133555-1089 $$$$ ZINC02135914 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.4270 -3.9929 0.1316 C 0 0 0 0 0 0 0.3539 -4.7320 0.8468 C 0 0 0 0 0 0 0.2290 -5.9506 0.7454 O 0 0 0 0 0 0 -0.4746 -3.9837 1.6008 N 0 0 0 0 0 0 -1.2215 -4.4594 2.0749 H 0 0 0 0 0 0 -0.4018 -2.6468 1.7670 C 0 0 0 0 0 0 -1.2427 -2.0594 2.4443 O 0 0 0 0 0 0 0.6464 -2.0373 1.1301 N 0 0 0 0 0 0 1.5251 -2.7112 0.2816 N 0 0 0 0 0 0 0.7686 -0.5815 1.1825 C 0 0 1 0 0 0 0.2718 -0.2202 2.0873 H 0 0 0 0 0 0 2.2449 -0.1056 1.1884 C 0 0 1 0 0 0 2.7593 -0.4684 0.2966 H 0 0 0 0 0 0 2.2295 1.4270 1.1874 C 0 0 0 0 0 0 1.4018 1.9580 0.0131 C 0 0 2 0 0 0 1.2796 3.0381 0.1110 H 0 0 0 0 0 0 -0.0014 1.3211 0.0396 C 0 0 2 0 0 0 -0.5770 1.6508 0.9090 H 0 0 0 0 0 0 0.1118 -0.0685 0.0535 O 0 0 0 0 0 0 -0.6975 1.7336 -1.1106 O 0 0 0 0 0 0 2.0123 1.7141 -1.2316 O 0 0 0 0 0 0 2.9226 -0.5241 2.3593 O 0 0 0 0 0 0 2.1169 -4.5349 -0.5152 H 0 0 0 0 0 0 1.8025 1.7936 2.1220 H 0 0 0 0 0 0 3.2441 1.8224 1.1334 H 0 0 0 0 0 0 -1.5293 1.2831 -1.1110 H 0 0 0 0 0 0 1.2818 1.6354 -1.8365 H 0 0 0 0 0 0 3.8519 -0.4385 2.2065 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 M END > ZINC02135914 > 10_R_19_8_12_11 > 12_R_22_10_14_13 > 15_R_21_17_14_16 > 17_S_19_20_15_18 > 9.23923 > 8.50901e-05 > 1 > 10_R_19_8_12_11 > 12_R_22_10_14_13 > 15_R_21_17_14_16 > 17_S_19_20_15_18 > 10_R_19_8_12_11 > 12_R_22_10_14_13 > 15_R_21_17_14_16 > 17_S_19_20_15_18 > ZINC02135914-1090 $$$$ ZINC02145392 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -1.3153 2.0625 0.1978 C 0 0 0 0 0 0 0.0594 1.4377 0.0123 C 0 0 0 0 0 0 1.0461 2.1539 -0.1221 O 0 0 0 0 0 0 0.1146 0.1024 0.0210 N 0 0 0 0 0 0 1.3406 -0.6887 -0.0372 C 0 0 1 0 0 0 2.1356 -0.1866 0.5189 H 0 0 0 0 0 0 1.0492 -2.0723 0.5628 C 0 0 1 0 0 0 0.2754 -2.5775 -0.0193 H 0 0 0 0 0 0 2.3248 -2.9186 0.5619 C 0 0 2 0 0 0 3.0882 -2.4504 1.1874 H 0 0 0 0 0 0 2.8303 -3.0335 -0.8966 C 0 0 1 0 0 0 2.1078 -3.5866 -1.5009 H 0 0 0 0 0 0 2.9955 -1.7200 -1.4260 O 0 0 0 0 0 0 1.8334 -0.9395 -1.4877 C 0 0 2 0 0 0 1.0605 -1.4457 -2.0710 H 0 0 0 0 0 0 2.1152 0.2873 -2.0772 O 0 0 0 0 0 0 2.3620 0.3393 -3.4321 C 0 0 0 0 0 0 2.5032 -0.7933 -4.2723 C 0 0 0 0 0 0 2.7577 -0.6300 -5.6467 C 0 0 0 0 0 0 2.8737 0.6611 -6.1952 C 0 0 0 0 0 0 2.7387 1.8040 -5.3741 C 0 0 0 0 0 0 2.4844 1.6247 -3.9952 C 0 0 0 0 0 0 2.8604 3.1598 -5.9463 N 0 3 0 0 0 0 2.7261 4.1222 -5.1979 O 0 0 0 0 0 0 3.0880 3.2609 -7.1481 O 0 5 0 0 0 0 4.2154 -3.6842 -1.0085 C 0 0 0 0 0 0 4.5241 -3.8284 -2.3779 O 0 0 0 0 0 0 1.9643 -4.1769 1.1122 O 0 0 0 0 0 0 0.6007 -1.9850 1.8991 O 0 0 0 0 0 0 -1.7383 1.7765 1.1607 H 0 0 0 0 0 0 -1.2430 3.1501 0.1679 H 0 0 0 0 0 0 -1.9914 1.7448 -0.5956 H 0 0 0 0 0 0 -0.7227 -0.4012 0.2664 H 0 0 0 0 0 0 2.4300 -1.7988 -3.8865 H 0 0 0 0 0 0 2.8672 -1.4972 -6.2822 H 0 0 0 0 0 0 3.0699 0.7746 -7.2521 H 0 0 0 0 0 0 2.3786 2.4856 -3.3494 H 0 0 0 0 0 0 4.9783 -3.0818 -0.5127 H 0 0 0 0 0 0 4.2208 -4.6713 -0.5454 H 0 0 0 0 0 0 4.5172 -2.9584 -2.7564 H 0 0 0 0 0 0 2.7401 -4.7127 1.1992 H 0 0 0 0 0 0 0.7125 -2.8631 2.2481 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 29 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 28 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 26 27 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 27 40 1 0 0 0 28 41 1 0 0 0 29 42 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC02145392 > 5_S_4_14_7_6 > 7_S_29_9_5_8 > 9_R_28_11_7_10 > 11_S_13_9_26_12 > 14_R_16_13_5_15 > 9.08087 > 5.96118e-05 > 1 > 5_S_4_14_7_6 > 7_S_29_9_5_8 > 9_R_28_11_7_10 > 11_S_13_9_26_12 > 14_R_16_13_5_15 > 5_S_4_14_7_6 > 7_S_29_9_5_8 > 9_R_28_11_7_10 > 11_S_13_9_26_12 > 14_R_16_13_5_15 > ZINC02145392-1091 $$$$ ZINC02150875 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -8.1434 3.9925 -2.7545 C 0 0 0 0 0 0 -7.4854 4.2394 -1.4051 C 0 0 0 0 0 0 -7.5475 3.3847 -0.5273 O 0 0 0 0 0 0 -6.8716 5.4160 -1.2479 N 0 0 0 0 0 0 -6.2634 5.8906 -0.0079 C 0 0 2 0 0 0 -6.8460 5.5499 0.8511 H 0 0 0 0 0 0 -6.2143 7.4252 -0.0539 C 0 0 2 0 0 0 -5.6191 7.7536 -0.9088 H 0 0 0 0 0 0 -5.5961 7.9720 1.2367 C 0 0 1 0 0 0 -6.2069 7.6932 2.0983 H 0 0 0 0 0 0 -4.1758 7.3746 1.3797 C 0 0 2 0 0 0 -3.5507 7.7099 0.5490 H 0 0 0 0 0 0 -4.3024 5.9555 1.3574 O 0 0 0 0 0 0 -4.7980 5.4099 0.1679 C 0 0 1 0 0 0 -4.1822 5.7224 -0.6790 H 0 0 0 0 0 0 -4.7974 4.0213 0.2380 O 0 0 0 0 0 0 -3.5963 3.3514 0.1607 C 0 0 0 0 0 0 -3.6671 1.9598 -0.0401 C 0 0 0 0 0 0 -2.4963 1.1822 -0.1315 C 0 0 0 0 0 0 -1.2227 1.7843 -0.0178 C 0 0 0 0 0 0 -1.1507 3.1808 0.1910 C 0 0 0 0 0 0 -2.3219 3.9589 0.2810 C 0 0 0 0 0 0 0.0077 0.9713 -0.1117 N 0 3 0 0 0 0 -0.1078 -0.2369 -0.2922 O 0 0 0 0 0 0 1.0888 1.5425 -0.0072 O 0 5 0 0 0 0 -3.4919 7.7078 2.7167 C 0 0 0 0 0 0 -2.0968 7.5046 2.5938 O 0 0 0 0 0 0 -5.5866 9.3860 1.0967 O 0 0 0 0 0 0 -7.5020 7.9925 -0.1763 O 0 0 0 0 0 0 -7.4044 4.0324 -3.5543 H 0 0 0 0 0 0 -8.6113 3.0077 -2.7723 H 0 0 0 0 0 0 -8.9145 4.7386 -2.9458 H 0 0 0 0 0 0 -6.9776 6.1030 -1.9767 H 0 0 0 0 0 0 -4.6365 1.4884 -0.1257 H 0 0 0 0 0 0 -2.5804 0.1164 -0.2875 H 0 0 0 0 0 0 -0.1888 3.6629 0.2900 H 0 0 0 0 0 0 -2.2146 5.0185 0.4605 H 0 0 0 0 0 0 -3.6525 8.7519 2.9861 H 0 0 0 0 0 0 -3.8999 7.0980 3.5246 H 0 0 0 0 0 0 -1.7168 7.4346 3.4574 H 0 0 0 0 0 0 -5.2263 9.7739 1.8807 H 0 0 0 0 0 0 -7.3856 8.9018 0.0791 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 29 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 28 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 26 27 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 27 40 1 0 0 0 28 41 1 0 0 0 29 42 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC02150875 > 5_R_4_14_7_6 > 7_R_29_9_5_8 > 9_S_28_11_7_10 > 11_R_13_9_26_12 > 14_S_16_13_5_15 > 15.4724 > 0.000115936 > 1 > 5_R_4_14_7_6 > 7_R_29_9_5_8 > 9_S_28_11_7_10 > 11_R_13_9_26_12 > 14_S_16_13_5_15 > 5_R_4_14_7_6 > 7_R_29_9_5_8 > 9_S_28_11_7_10 > 11_R_13_9_26_12 > 14_S_16_13_5_15 > ZINC02150875-1092 $$$$ ZINC02163804 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -3.4398 9.7969 1.0774 C 0 0 0 0 0 0 -4.6899 8.9421 0.0673 S 0 0 0 0 0 0 -4.6040 9.4969 -1.2905 O 0 0 0 0 0 0 -5.9557 8.9895 0.8116 O 0 0 0 0 0 0 -4.1240 7.2484 0.0237 C 0 0 0 0 0 0 -4.5193 6.3541 1.0346 C 0 0 0 0 0 0 -4.0278 5.0345 1.0223 C 0 0 0 0 0 0 -3.1397 4.6043 0.0068 C 0 0 0 0 0 0 -2.7383 5.5262 -0.9998 C 0 0 0 0 0 0 -3.2322 6.8453 -0.9861 C 0 0 0 0 0 0 -1.8938 5.1627 -1.9779 N 0 0 0 0 0 0 -2.6424 3.2650 0.0288 N 0 0 0 0 0 0 -3.4378 2.1845 0.0869 C 0 0 0 0 0 0 -4.6660 2.1492 0.1644 O 0 0 0 0 0 0 -2.5741 0.9496 0.0668 C 0 0 0 0 0 0 -1.2546 1.6633 -0.0018 C 0 0 0 0 0 0 -1.3137 2.9491 -0.0229 N 0 0 0 0 0 0 -0.1221 0.8796 -0.0365 N 0 0 0 0 0 0 -2.4706 9.7034 0.5932 H 0 0 0 0 0 0 -3.7224 10.8450 1.1481 H 0 0 0 0 0 0 -3.4198 9.3484 2.0679 H 0 0 0 0 0 0 -5.2014 6.6819 1.8062 H 0 0 0 0 0 0 -4.3402 4.3465 1.7945 H 0 0 0 0 0 0 -2.9452 7.5577 -1.7459 H 0 0 0 0 0 0 -1.3725 4.3098 -1.8075 H 0 0 0 0 0 0 -1.4151 5.8611 -2.5260 H 0 0 0 0 0 0 -2.7632 0.3436 -0.8190 H 0 0 0 0 0 0 -2.6836 0.3686 0.9822 H 0 0 0 0 0 0 -0.1248 -0.1293 -0.0194 H 0 0 0 0 0 0 0.8061 1.2745 -0.0772 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 24 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC02163804 > -21.8144 > 4.19367e-05 > 1 > ZINC02163804-1093 $$$$ ZINC02167956 3D Structure written by MMmdl. 38 37 0 0 1 0 999 V2000 -1.5811 2.7142 1.2456 C 0 0 0 0 0 0 -1.3110 1.8232 0.0111 C 0 0 0 0 0 0 -1.3788 2.6588 -1.2936 C 0 0 0 0 0 0 -0.9457 1.9017 -2.4150 O 0 0 0 0 0 0 -2.3435 0.6675 -0.0285 C 0 0 0 0 0 0 -3.6798 1.1316 0.0491 O 0 0 0 0 0 0 0.0115 1.2071 0.1285 N 0 0 0 0 0 0 1.2138 1.7919 0.1753 C 0 0 0 0 0 0 1.4241 3.0075 0.2199 O 0 0 0 0 0 0 2.3873 0.7874 0.1598 C 0 0 0 0 0 0 2.1776 -0.4286 0.1939 O 0 0 0 0 0 0 3.5887 1.3728 0.1003 N 0 0 0 0 0 0 4.9091 0.7582 -0.0455 C 0 0 0 0 0 0 5.1990 -0.1467 1.1742 C 0 0 0 0 0 0 4.9558 -0.0623 -1.3606 C 0 0 0 0 0 0 4.5046 0.7075 -2.4661 O 0 0 0 0 0 0 5.9408 1.9145 -0.0885 C 0 0 0 0 0 0 7.2782 1.4497 -0.0379 O 0 0 0 0 0 0 -0.8646 3.5310 1.3282 H 0 0 0 0 0 0 -2.5696 3.1714 1.1965 H 0 0 0 0 0 0 -1.5343 2.1374 2.1693 H 0 0 0 0 0 0 -2.3966 3.0122 -1.4670 H 0 0 0 0 0 0 -0.7547 3.5499 -1.2125 H 0 0 0 0 0 0 -0.8754 2.4840 -3.1563 H 0 0 0 0 0 0 -2.2249 0.0785 -0.9398 H 0 0 0 0 0 0 -2.1800 -0.0146 0.8075 H 0 0 0 0 0 0 -4.2616 0.3925 -0.0464 H 0 0 0 0 0 0 0.0736 0.2032 0.0317 H 0 0 0 0 0 0 3.5251 2.3778 0.0162 H 0 0 0 0 0 0 4.4839 -0.9646 1.2591 H 0 0 0 0 0 0 6.1866 -0.6033 1.1039 H 0 0 0 0 0 0 5.1672 0.4195 2.1050 H 0 0 0 0 0 0 5.9705 -0.4136 -1.5544 H 0 0 0 0 0 0 4.3330 -0.9544 -1.2797 H 0 0 0 0 0 0 4.4223 0.1337 -3.2128 H 0 0 0 0 0 0 5.8076 2.5139 -0.9911 H 0 0 0 0 0 0 5.7910 2.5870 0.7577 H 0 0 0 0 0 0 7.8585 2.1899 -0.1342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 M END > ZINC02167956 > -15.0853 > 0.00011462 > 1 > ZINC02167956-1094 $$$$ ZINC02188339 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.5904 -0.3548 -2.1984 C 0 0 0 0 0 0 3.2319 0.9985 -2.4412 O 0 0 0 0 0 0 1.9883 1.4453 -2.0443 C 0 0 0 0 0 0 0.9932 0.5772 -1.5238 C 0 0 0 0 0 0 -0.2796 1.0623 -1.1680 C 0 0 0 0 0 0 -0.5887 2.4258 -1.3299 C 0 0 0 0 0 0 0.4007 3.2973 -1.8271 C 0 0 0 0 0 0 1.6837 2.8259 -2.1881 C 0 0 0 0 0 0 2.6635 3.7967 -2.7173 N 0 3 0 0 0 0 2.2204 4.7199 -3.3970 O 0 0 0 0 0 0 3.8448 3.6789 -2.4142 O 0 5 0 0 0 0 -1.9591 2.9537 -0.9497 C 0 0 0 0 0 0 -2.2952 4.1098 -1.7081 O 0 0 0 0 0 0 -3.5592 4.5603 -1.3885 N 0 0 0 0 0 0 -4.2394 5.2825 -2.2979 C 0 0 0 0 0 0 -4.1613 6.0303 -4.2074 H 0 0 0 0 0 0 -5.5702 5.8119 -1.9922 C 0 0 0 0 0 0 -6.1435 5.7925 -0.6858 C 0 0 0 0 0 0 -7.3402 6.3048 -0.7057 N 0 0 0 0 0 0 -7.5427 6.6740 -2.0466 O 0 0 0 0 0 0 -6.4192 6.3517 -2.8287 N 0 0 0 0 0 0 -5.5682 5.2823 0.4889 N 0 0 0 0 0 0 3.5322 -0.6010 -1.1373 H 0 0 0 0 0 0 2.9629 -1.0425 -2.7667 H 0 0 0 0 0 0 4.6211 -0.5142 -2.5156 H 0 0 0 0 0 0 1.1801 -0.4785 -1.3956 H 0 0 0 0 0 0 -1.0143 0.3724 -0.7768 H 0 0 0 0 0 0 0.1895 4.3507 -1.9377 H 0 0 0 0 0 0 -2.6963 2.1643 -1.1144 H 0 0 0 0 0 0 -1.9501 3.1808 0.1186 H 0 0 0 0 0 0 -3.8838 4.4463 -0.4256 H 0 0 0 0 0 0 -5.4351 6.0545 1.1377 H 0 0 0 0 0 0 -6.2947 4.7692 0.9834 H 0 0 0 0 0 0 -3.6658 5.5034 -3.4977 N 0 3 0 0 0 0 -2.7382 5.1398 -3.6810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 17 1 0 0 0 15 34 2 0 0 0 16 34 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 34 35 1 0 0 0 M CHG 3 9 1 11 -1 34 1 M END > ZINC02188339 > 60.0275 > 0.000108202 > 1 > ZINC02188339-1095 $$$$ ZINC02189807 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.6207 8.9021 -0.0311 C 0 0 0 0 0 0 3.0971 9.0480 0.0042 C 0 0 0 0 0 0 2.5048 7.7681 -0.1240 O 0 0 0 0 0 0 1.1626 7.6480 -0.1174 C 0 0 0 0 0 0 0.4136 8.6207 -0.0071 O 0 0 0 0 0 0 0.7193 6.2574 -0.2555 C 0 0 0 0 0 0 -0.5729 5.7905 -0.2337 C 0 0 0 0 0 0 -0.4262 4.4171 -0.3820 N 0 0 0 0 0 0 0.8778 4.0759 -0.5036 N 0 0 0 0 0 0 1.5733 5.1623 -0.4254 N 0 0 0 0 0 0 -1.4244 3.4137 -0.4181 C 0 0 0 0 0 0 -1.3199 2.1619 0.2641 C 0 0 0 0 0 0 -2.3842 1.4365 0.0463 N 0 0 0 0 0 0 -3.1914 2.2308 -0.7840 O 0 0 0 0 0 0 -2.5685 3.4599 -1.0577 N 0 0 0 0 0 0 -0.2807 1.6959 1.0835 N 0 0 0 0 0 0 -1.8972 6.4751 -0.0559 C 0 0 0 0 0 0 -2.5288 6.1221 1.6057 S 0 0 0 0 0 0 -4.1184 6.8727 1.6728 C 0 0 0 0 0 0 -4.8694 6.7842 2.8035 N 0 0 0 0 0 0 -5.9301 7.4615 2.3793 C 0 0 0 0 0 0 -5.8170 7.9051 1.1218 N 0 0 0 0 0 0 -6.4947 8.4379 0.5942 H 0 0 0 0 0 0 -4.6157 7.5241 0.6263 N 0 0 0 0 0 0 5.1065 9.8730 0.0657 H 0 0 0 0 0 0 4.9719 8.2686 0.7838 H 0 0 0 0 0 0 4.9492 8.4545 -0.9694 H 0 0 0 0 0 0 2.7618 9.6948 -0.8080 H 0 0 0 0 0 0 2.7846 9.5087 0.9425 H 0 0 0 0 0 0 -0.4055 0.8455 1.6110 H 0 0 0 0 0 0 0.4720 2.3083 1.3641 H 0 0 0 0 0 0 -1.8237 7.5537 -0.1842 H 0 0 0 0 0 0 -2.6163 6.1321 -0.7996 H 0 0 0 0 0 0 -6.8018 7.6355 2.9946 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 M END > ZINC02189807 > 13.9385 > 0.000107819 > 1 > ZINC02189807-1096 $$$$ ZINC02190568 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -3.2081 1.2651 -0.4182 C 0 0 0 0 0 0 -2.6372 -0.1216 -0.4656 C 0 0 0 0 0 0 -1.3537 -0.5995 -0.5354 C 0 0 0 0 0 0 -1.3709 -1.9881 -0.4873 N 0 0 0 0 0 0 -2.5982 -2.3889 -0.4378 N 0 0 0 0 0 0 -3.3942 -1.2895 -0.4164 N 0 0 0 0 0 0 -4.8043 -1.4377 -0.3695 C 0 0 0 0 0 0 -5.4862 -2.5003 0.3064 C 0 0 0 0 0 0 -6.7785 -2.3694 0.1693 N 0 0 0 0 0 0 -6.9392 -1.2079 -0.6023 O 0 0 0 0 0 0 -5.6924 -0.6457 -0.9220 N 0 0 0 0 0 0 -4.9487 -3.5599 1.0530 N 0 0 0 0 0 0 -0.0933 0.1694 -0.6071 C 0 0 0 0 0 0 1.0647 -0.3376 -0.1459 C 0 0 0 0 0 0 -0.1882 1.4066 -1.2258 N 0 0 0 0 0 0 0.9230 2.2361 -1.4660 N 0 0 0 0 0 0 1.2043 3.3377 -0.7646 C 0 0 0 0 0 0 2.0802 4.1267 -1.0694 O 0 0 0 0 0 0 0.4475 3.5009 0.3043 N 0 0 0 0 0 0 -3.4795 1.6089 -1.4167 H 0 0 0 0 0 0 -4.1019 1.3056 0.2047 H 0 0 0 0 0 0 -2.4997 1.9738 0.0097 H 0 0 0 0 0 0 -3.9523 -3.7095 1.1259 H 0 0 0 0 0 0 -5.5552 -4.2659 1.4424 H 0 0 0 0 0 0 1.9964 0.2039 -0.2101 H 0 0 0 0 0 0 1.0976 -1.3174 0.3091 H 0 0 0 0 0 0 -1.0649 1.6756 -1.6534 H 0 0 0 0 0 0 1.4718 2.0145 -2.2860 H 0 0 0 0 0 0 -0.1744 2.7494 0.5452 H 0 0 0 0 0 0 0.6262 4.2928 0.8971 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC02190568 > -50.6884 > 7.76048e-05 > 1 > ZINC02190568-1097 $$$$ ZINC02192463 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 -3.5788 -2.2950 1.1378 C 0 0 0 0 0 0 -4.8452 -3.0837 1.4715 C 0 0 0 0 0 0 -5.1453 -3.2621 2.6478 O 0 0 0 0 0 0 -5.5706 -3.5215 0.4348 N 0 0 0 0 0 0 -6.7465 -4.3003 0.4522 C 0 0 0 0 0 0 -7.5123 -4.4986 -0.7205 C 0 0 0 0 0 0 -8.5136 -5.2996 -0.4801 N 0 0 0 0 0 0 -8.3926 -5.6089 0.8876 O 0 0 0 0 0 0 -7.2714 -4.9694 1.4482 N 0 0 0 0 0 0 -7.2679 -3.9375 -1.9800 N 0 0 0 0 0 0 -3.3121 -1.9848 -0.6449 S 0 0 0 0 0 0 -1.7883 -1.1113 -0.5378 C 0 0 0 0 0 0 -1.1352 -0.6959 -1.6232 N 0 0 0 0 0 0 -1.4137 -0.8223 -2.5845 H 0 0 0 0 0 0 -0.0039 -0.0565 -1.2527 N 0 0 0 0 0 0 -0.0740 -0.1388 0.0679 C 0 0 0 0 0 0 -1.1527 -0.7863 0.5825 N 0 0 0 0 0 0 0.8973 0.3991 0.8988 N 0 0 0 0 0 0 -2.7241 -2.8407 1.5394 H 0 0 0 0 0 0 -3.6215 -1.3412 1.6653 H 0 0 0 0 0 0 -5.2262 -3.2772 -0.4800 H 0 0 0 0 0 0 -6.8051 -3.0445 -2.0265 H 0 0 0 0 0 0 -8.0035 -4.0681 -2.6589 H 0 0 0 0 0 0 1.7592 0.7155 0.4839 H 0 0 0 0 0 0 0.8821 0.1561 1.8763 H 0 0 0 0 0 0 1 2 1 0 0 0 1 11 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 24 1 0 0 0 18 25 1 0 0 0 M END > ZINC02192463 > -84.795 > 0.000252595 > 1 > ZINC02192463-1098 $$$$ ZINC02197161 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -4.2206 4.5512 1.6743 C 0 0 0 0 0 0 -3.1441 4.7851 0.2305 S 0 0 0 0 0 0 -2.4366 3.1835 -0.1217 C 0 0 0 0 0 0 -1.0884 2.9001 0.2450 C 0 0 0 0 0 0 -0.5384 1.6210 -0.0517 C 0 0 0 0 0 0 -2.5950 0.9309 -1.0129 C 0 0 0 0 0 0 -3.2048 2.1849 -0.7762 C 0 0 0 0 0 0 -4.5944 2.4151 -1.1610 C 0 0 0 0 0 0 -5.6963 2.5952 -1.4612 N 0 0 0 0 0 0 -3.4214 -0.4789 -1.6778 S 0 0 0 0 0 0 -3.9246 -1.4512 -0.2216 C 0 0 0 0 0 0 -4.5560 -0.5912 0.8758 C 0 0 0 0 0 0 -3.8712 0.2149 1.5018 O 0 0 0 0 0 0 -5.8619 -0.6926 1.0830 N 0 0 0 0 0 0 0.7246 1.2505 0.2510 N 0 0 0 0 0 0 -0.2697 3.9003 0.9251 C 0 0 0 0 0 0 0.3927 4.6770 1.4641 N 0 0 0 0 0 0 -5.0241 3.8473 1.4558 H 0 0 0 0 0 0 -3.6513 4.1761 2.5252 H 0 0 0 0 0 0 -4.6729 5.5018 1.9599 H 0 0 0 0 0 0 -4.6060 -2.2420 -0.5374 H 0 0 0 0 0 0 -3.0446 -1.9430 0.1935 H 0 0 0 0 0 0 -6.4299 -1.3254 0.5382 H 0 0 0 0 0 0 -6.2890 -0.1250 1.8001 H 0 0 0 0 0 0 1.1038 0.3354 0.0491 H 0 0 0 0 0 0 1.3685 1.8752 0.7261 H 0 0 0 0 0 0 -1.3114 0.7017 -0.6683 N 0 3 0 0 0 0 -0.9561 -0.2334 -0.8797 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 15 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 6 27 2 0 0 0 7 8 1 0 0 0 8 9 3 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 3 0 0 0 27 28 1 0 0 0 M CHG 1 27 1 M END > ZINC02197161 > -2.05446 > 4.70652e-05 > 1 > ZINC02197161-1099 $$$$ ZINC02199789 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.5942 10.1856 0.1208 C 0 0 0 0 0 0 -0.8233 10.2427 0.0937 O 0 0 0 0 0 0 -1.5393 9.0644 0.0537 C 0 0 0 0 0 0 -0.9469 7.7788 0.0423 C 0 0 0 0 0 0 -1.7446 6.6143 0.0009 C 0 0 0 0 0 0 -3.1540 6.7377 -0.0299 C 0 0 0 0 0 0 -3.7635 8.0150 -0.0192 C 0 0 0 0 0 0 -2.9466 9.1606 0.0227 C 0 0 0 0 0 0 -3.5550 10.3788 0.0326 O 0 0 0 0 0 0 -5.1261 8.2332 -0.0469 O 0 0 0 0 0 0 -5.9923 7.1092 -0.0930 C 0 0 0 0 0 0 -1.0773 5.2999 -0.0087 C 0 0 0 0 0 0 -1.7448 4.1947 -0.0462 N 0 0 0 0 0 0 -0.7983 3.1907 -0.0421 N 0 0 0 0 0 0 -1.1555 1.8886 -0.0930 C 0 0 0 0 0 0 -3.1771 2.2715 -0.1794 H 0 0 0 0 0 0 -0.0996 0.8689 -0.0832 C 0 0 0 0 0 0 -0.3296 -0.5281 0.1004 C 0 0 0 0 0 0 0.7925 -1.1872 0.0399 N 0 0 0 0 0 0 1.7698 -0.2009 -0.1725 O 0 0 0 0 0 0 1.1830 1.0743 -0.2461 N 0 0 0 0 0 0 -1.5617 -1.1732 0.2887 N 0 0 0 0 0 0 0.9560 9.6666 1.0092 H 0 0 0 0 0 0 0.9914 9.7013 -0.7721 H 0 0 0 0 0 0 0.9921 11.2002 0.1484 H 0 0 0 0 0 0 0.1272 7.6787 0.0655 H 0 0 0 0 0 0 -3.7626 5.8483 -0.0616 H 0 0 0 0 0 0 -4.4950 10.2704 0.0078 H 0 0 0 0 0 0 -5.8273 6.5152 -0.9929 H 0 0 0 0 0 0 -5.8724 6.4768 0.7876 H 0 0 0 0 0 0 -7.0265 7.4536 -0.1118 H 0 0 0 0 0 0 0.0167 5.3245 0.0178 H 0 0 0 0 0 0 0.1891 3.4283 -0.0170 H 0 0 0 0 0 0 -1.6139 -1.5209 1.2410 H 0 0 0 0 0 0 -1.5429 -2.0433 -0.2360 H 0 0 0 0 0 0 -2.4605 1.5595 -0.1593 N 0 3 0 0 0 0 -2.6978 0.5654 -0.1334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 17 1 0 0 0 15 36 2 0 0 0 16 36 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC02199789 > 51.8566 > 0.000112585 > 1 > ZINC02199789-1100 $$$$ ZINC02199966 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 3.4393 1.0336 -1.3891 C 0 0 0 0 0 0 3.8923 0.7308 -2.6951 C 0 0 0 0 0 0 3.1829 1.3106 -3.7594 C 0 0 0 0 0 0 2.0962 2.1421 -3.5781 C 0 0 0 0 0 0 1.6326 2.4597 -2.2920 C 0 0 0 0 0 0 2.3218 1.8882 -1.1979 C 0 0 0 0 0 0 1.7390 2.2347 0.4575 S 0 0 0 0 0 0 1.5879 3.6888 0.5961 O 0 0 0 0 0 0 2.5294 1.4524 1.4189 O 0 0 0 0 0 0 0.1625 1.5750 0.4471 N 0 0 2 0 0 0 0.0156 0.1272 0.3569 C 0 0 0 0 0 0 -1.2221 -0.1667 -0.4932 C 0 0 0 0 0 0 -1.0813 0.5293 -1.7208 O 0 0 0 0 0 0 1.6212 2.5391 -4.7954 O 0 0 0 0 0 0 2.3928 1.9695 -5.7757 C 0 0 0 0 0 0 2.2414 2.1097 -6.9841 O 0 0 0 0 0 0 3.3584 1.2127 -5.1288 N 0 0 0 0 0 0 4.0604 0.6877 -5.6255 H 0 0 0 0 0 0 3.9406 0.6143 -0.5282 H 0 0 0 0 0 0 4.7407 0.0826 -2.8605 H 0 0 0 0 0 0 0.7819 3.1061 -2.1373 H 0 0 0 0 0 0 -0.3844 2.0144 -0.2946 H 0 0 0 0 0 0 0.9023 -0.3135 -0.1013 H 0 0 0 0 0 0 -0.0711 -0.2944 1.3592 H 0 0 0 0 0 0 -1.3153 -1.2384 -0.6770 H 0 0 0 0 0 0 -2.1314 0.1583 0.0161 H 0 0 0 0 0 0 -1.8178 0.3146 -2.2770 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 17 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 M END > ZINC02199966 > -24.0545 > 0.000190142 > 1 > 10_S_7_11_22 > 10_S_7_11_22 > ZINC02199966-1101 $$$$ ZINC02212478 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -3.9894 -2.4613 0.0037 C 0 0 0 0 0 0 -3.8447 -0.9561 0.0143 C 0 0 0 0 0 0 -4.9607 -0.1090 0.0229 C 0 0 0 0 0 0 -4.6905 1.2655 0.0290 C 0 0 0 0 0 0 -3.4335 1.7400 0.0230 N 0 0 0 0 0 0 -2.4460 0.8505 0.0140 C 0 0 0 0 0 0 -2.5973 -0.4692 0.0088 N 0 0 0 0 0 0 -1.1933 1.4235 0.0088 N 0 0 0 0 0 0 0.1178 0.9704 0.0037 C 0 0 0 0 0 0 1.0749 2.0007 -0.0012 N 0 0 0 0 0 0 2.3135 1.6319 -0.0060 C 0 0 0 0 0 0 2.6735 0.2891 -0.0061 N 0 0 0 0 0 0 3.6402 0.0077 -0.0099 H 0 0 0 0 0 0 1.7417 -0.6924 -0.0012 C 0 0 0 0 0 0 2.1038 -1.8670 -0.0014 O 0 0 0 0 0 0 0.3960 -0.3035 0.0040 N 0 0 0 0 0 0 3.3774 2.5034 -0.0113 N 0 0 0 0 0 0 -5.8033 2.2897 0.0338 C 0 0 0 0 0 0 -4.2467 -2.8058 -0.9974 H 0 0 0 0 0 0 -3.0578 -2.9438 0.3024 H 0 0 0 0 0 0 -4.7715 -2.7763 0.6939 H 0 0 0 0 0 0 -5.9693 -0.4961 0.0231 H 0 0 0 0 0 0 -1.2951 2.4187 0.0105 H 0 0 0 0 0 0 4.3513 2.2469 -0.0152 H 0 0 0 0 0 0 3.2320 3.5019 -0.0118 H 0 0 0 0 0 0 -6.0699 2.5565 -0.9886 H 0 0 0 0 0 0 -6.6892 1.8973 0.5325 H 0 0 0 0 0 0 -5.4933 3.1952 0.5561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC02212478 > -153.07 > 0.000114331 > 1 > ZINC02212478-1102 $$$$ ZINC02212478 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -4.0340 -2.4489 -0.0772 C 0 0 0 0 0 0 -3.8657 -0.9466 -0.0519 C 0 0 0 0 0 0 -4.9687 -0.0823 -0.0542 C 0 0 0 0 0 0 -4.6759 1.2877 -0.0330 C 0 0 0 0 0 0 -3.4106 1.7403 -0.0161 N 0 0 0 0 0 0 -2.4375 0.8357 -0.0164 C 0 0 0 0 0 0 -2.6076 -0.4816 -0.0350 N 0 0 0 0 0 0 -1.1729 1.3822 0.0014 N 0 0 0 0 0 0 0.1497 0.9789 0.0145 C 0 0 0 0 0 0 1.0109 1.9937 0.0218 N 0 0 0 0 0 0 2.2650 1.5844 0.0397 C 0 0 0 0 0 0 2.7319 0.3561 0.0362 N 0 0 0 0 0 0 1.3014 -2.3173 0.0168 H 0 0 0 0 0 0 1.7524 -0.5317 0.0274 C 0 0 0 0 0 0 2.1090 -1.8304 0.0245 O 0 0 0 0 0 0 0.4546 -0.3165 0.0153 N 0 0 0 0 0 0 3.2043 2.5683 0.0576 N 0 0 0 0 0 0 -5.7704 2.3312 -0.0372 C 0 0 0 0 0 0 -4.0655 -2.8035 -1.1070 H 0 0 0 0 0 0 -3.2012 -2.9377 0.4293 H 0 0 0 0 0 0 -4.9563 -2.7445 0.4221 H 0 0 0 0 0 0 -5.9836 -0.4510 -0.0727 H 0 0 0 0 0 0 -1.2376 2.3821 0.0105 H 0 0 0 0 0 0 4.1529 2.2957 -0.1410 H 0 0 0 0 0 0 2.9040 3.5013 -0.1691 H 0 0 0 0 0 0 -6.0105 2.6161 -1.0612 H 0 0 0 0 0 0 -6.6731 1.9486 0.4383 H 0 0 0 0 0 0 -5.4542 3.2238 0.5033 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC02212478 > -290.737 > 0.00015143 > 1 > ZINC02212478-1103 $$$$ ZINC02212478 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.9887 -0.9269 -2.3644 C 0 0 0 0 0 0 -3.2553 -0.0751 -1.1429 C 0 0 0 0 0 0 -4.5577 0.2497 -0.7440 C 0 0 0 0 0 0 -4.6808 1.0450 0.4029 C 0 0 0 0 0 0 -3.6017 1.4672 1.0808 N 0 0 0 0 0 0 -2.4160 1.1051 0.6210 C 0 0 0 0 0 0 -2.1771 0.3534 -0.4595 N 0 0 0 0 0 0 -1.3455 1.5666 1.3536 N 0 0 0 0 0 0 0.0338 1.4318 1.2354 C 0 0 0 0 0 0 0.5241 0.6908 0.1843 N 0 0 0 0 0 0 1.8762 0.5244 0.0185 C 0 0 0 0 0 0 2.7201 1.0532 0.8362 N 0 0 0 0 0 0 -0.1711 0.2911 -0.4371 H 0 0 0 0 0 0 2.2276 1.8141 1.9163 C 0 0 0 0 0 0 3.0049 2.3283 2.7090 O 0 0 0 0 0 0 0.8378 1.9846 2.0859 N 0 0 0 0 0 0 2.3054 -0.2290 -1.0543 N 0 0 0 0 0 0 -6.0320 1.4616 0.9405 C 0 0 0 0 0 0 -3.9188 -1.2194 -2.8520 H 0 0 0 0 0 0 -2.3858 -0.3759 -3.0863 H 0 0 0 0 0 0 -2.4525 -1.8336 -2.0842 H 0 0 0 0 0 0 -5.4261 -0.0939 -1.2891 H 0 0 0 0 0 0 -1.6669 2.1151 2.1342 H 0 0 0 0 0 0 3.2974 -0.3627 -1.1929 H 0 0 0 0 0 0 1.7397 -0.6847 -1.7499 H 0 0 0 0 0 0 -6.7553 1.5684 0.1323 H 0 0 0 0 0 0 -6.4032 0.7142 1.6416 H 0 0 0 0 0 0 -5.9643 2.4169 1.4621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 13 1 0 0 0 10 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC02212478 > -173.363 > 0.000119624 > 1 > ZINC02212478-1104 $$$$ ZINC02212478 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -4.0340 -2.4489 -0.0772 C 0 0 0 0 0 0 -3.8657 -0.9466 -0.0519 C 0 0 0 0 0 0 -4.9687 -0.0823 -0.0542 C 0 0 0 0 0 0 -4.6759 1.2877 -0.0330 C 0 0 0 0 0 0 -3.4106 1.7403 -0.0161 N 0 0 0 0 0 0 -2.4375 0.8357 -0.0164 C 0 0 0 0 0 0 -2.6076 -0.4816 -0.0350 N 0 0 0 0 0 0 -1.1729 1.3822 0.0014 N 0 0 0 0 0 0 0.1497 0.9789 0.0145 C 0 0 0 0 0 0 1.0109 1.9937 0.0218 N 0 0 0 0 0 0 2.2650 1.5844 0.0397 C 0 0 0 0 0 0 2.7319 0.3561 0.0362 N 0 0 0 0 0 0 1.3014 -2.3173 0.0168 H 0 0 0 0 0 0 1.7524 -0.5317 0.0274 C 0 0 0 0 0 0 2.1090 -1.8304 0.0245 O 0 0 0 0 0 0 0.4546 -0.3165 0.0153 N 0 0 0 0 0 0 3.2043 2.5683 0.0576 N 0 0 0 0 0 0 -5.7704 2.3312 -0.0372 C 0 0 0 0 0 0 -4.0655 -2.8035 -1.1070 H 0 0 0 0 0 0 -3.2012 -2.9377 0.4293 H 0 0 0 0 0 0 -4.9563 -2.7445 0.4221 H 0 0 0 0 0 0 -5.9836 -0.4510 -0.0727 H 0 0 0 0 0 0 -1.2376 2.3821 0.0105 H 0 0 0 0 0 0 4.1529 2.2957 -0.1410 H 0 0 0 0 0 0 2.9040 3.5013 -0.1691 H 0 0 0 0 0 0 -6.0105 2.6161 -1.0612 H 0 0 0 0 0 0 -6.6731 1.9486 0.4383 H 0 0 0 0 0 0 -5.4542 3.2238 0.5033 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC02212478 > -290.737 > 0.00015143 > 1 > ZINC02212478-1105 $$$$ ZINC02213136 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.1855 1.1284 -4.8068 C 0 0 0 0 0 0 -0.7286 1.9834 -3.6590 C 0 0 0 0 0 0 -0.4617 1.3340 -2.4279 O 0 0 0 0 0 0 -0.8500 1.9165 -1.2854 C 0 0 0 0 0 0 -1.4327 2.9988 -1.1957 O 0 0 0 0 0 0 -0.4701 1.0961 -0.0520 C 0 0 0 0 0 0 -0.9184 1.6188 1.2304 N 0 0 0 0 0 0 -0.5710 2.7267 1.9235 C 0 0 0 0 0 0 -1.2958 2.8386 3.0441 N 0 0 0 0 0 0 -2.0676 1.7135 2.9757 C 0 0 0 0 0 0 -1.8687 0.9362 1.9154 N 0 0 0 0 0 0 -3.0444 1.3630 4.0316 C 0 0 0 0 0 0 -3.3259 2.0082 5.2776 C 0 0 0 0 0 0 -4.2661 1.3694 5.9218 N 0 0 0 0 0 0 -4.6009 0.2936 5.0851 O 0 0 0 0 0 0 -3.8234 0.3118 3.9153 N 0 0 0 0 0 0 -2.7329 3.1541 5.8291 N 0 0 0 0 0 0 0.4624 3.7151 1.5402 C 0 0 0 0 0 0 0.6755 5.0385 2.0343 C 0 0 0 0 0 0 1.6826 5.6014 1.4218 N 0 0 0 0 0 0 2.1282 4.6324 0.5105 O 0 0 0 0 0 0 1.3475 3.4688 0.6024 N 0 0 0 0 0 0 -0.0444 5.7247 3.0212 N 0 0 0 0 0 0 -0.3771 1.6046 -5.7684 H 0 0 0 0 0 0 0.8912 0.9850 -4.7133 H 0 0 0 0 0 0 -0.6567 0.1454 -4.8206 H 0 0 0 0 0 0 -1.8034 2.1312 -3.7749 H 0 0 0 0 0 0 -0.2588 2.9682 -3.6682 H 0 0 0 0 0 0 -0.8749 0.0915 -0.1769 H 0 0 0 0 0 0 0.6139 0.9904 -0.0216 H 0 0 0 0 0 0 -1.9164 3.5580 5.3909 H 0 0 0 0 0 0 -2.9377 3.4206 6.7801 H 0 0 0 0 0 0 -0.9051 5.3281 3.3727 H 0 0 0 0 0 0 0.1066 6.7126 3.1569 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC02213136 > 64.4166 > 8.14487e-05 > 1 > ZINC02213136-1106 $$$$ ZINC02215126 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.6738 -1.0145 3.2912 C 0 0 0 0 0 0 -2.9831 -0.5018 3.4480 C 0 0 0 0 0 0 -4.0292 -1.2713 2.9136 C 0 0 0 0 0 0 -3.8273 -2.4719 2.2629 C 0 0 0 0 0 0 -2.5371 -2.9996 2.0960 C 0 0 0 0 0 0 -1.4605 -2.2478 2.6210 C 0 0 0 0 0 0 0.2080 -2.8600 2.4243 S 0 0 0 0 0 0 0.1683 -4.2968 2.1197 O 0 0 0 0 0 0 1.0313 -2.3433 3.5272 O 0 0 0 0 0 0 0.7280 -2.0608 0.9968 N 0 0 1 0 0 0 0.7324 -0.6513 0.8819 N 0 0 0 0 0 0 0.1270 -0.0435 -0.3113 C 0 0 0 0 0 0 -0.0831 1.4735 -0.1578 C 0 0 0 0 0 0 1.1494 2.0961 0.1867 O 0 0 0 0 0 0 1.6726 1.6059 1.4164 C 0 0 0 0 0 0 1.9292 0.0925 1.3043 C 0 0 0 0 0 0 -5.0305 -2.9754 1.8582 O 0 0 0 0 0 0 -6.0222 -2.1089 2.2421 C 0 0 0 0 0 0 -7.2224 -2.2512 2.0381 O 0 0 0 0 0 0 -5.3963 -1.0568 2.8941 N 0 0 0 0 0 0 -5.9053 -0.2782 3.2815 H 0 0 0 0 0 0 -0.8228 -0.4695 3.6747 H 0 0 0 0 0 0 -3.1643 0.4358 3.9535 H 0 0 0 0 0 0 -2.3676 -3.9374 1.5875 H 0 0 0 0 0 0 1.6137 -2.4634 0.6935 H 0 0 0 0 0 0 -0.8294 -0.5270 -0.5148 H 0 0 0 0 0 0 0.7711 -0.2367 -1.1703 H 0 0 0 0 0 0 -0.4493 1.8999 -1.0919 H 0 0 0 0 0 0 -0.8346 1.6836 0.6051 H 0 0 0 0 0 0 0.9783 1.8200 2.2306 H 0 0 0 0 0 0 2.6012 2.1299 1.6435 H 0 0 0 0 0 0 2.2725 -0.2900 2.2668 H 0 0 0 0 0 0 2.7294 -0.0869 0.5849 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 M END > ZINC02215126 > 29.1008 > 6.95668e-05 > 1 > 10_R_7_11_25 > 10_R_7_11_25 > ZINC02215126-1107 $$$$ ZINC02225744 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 2.7554 8.2296 1.5575 C 0 0 0 0 0 0 2.1128 8.0375 0.1700 C 0 0 1 0 0 0 1.5464 8.9568 0.0064 H 0 0 0 0 0 0 3.1496 7.9508 -0.9809 C 0 0 0 0 0 0 2.5896 8.2953 -2.3582 C 0 0 0 0 0 0 3.2483 9.0869 -3.2230 C 0 0 0 0 0 0 1.3370 7.7662 -2.6212 N 0 0 0 0 0 0 0.4745 8.5857 -3.3622 O 0 0 0 0 0 0 1.1322 6.9331 0.1258 N 0 0 0 0 0 0 1.4415 5.6664 0.5164 C 0 0 0 0 0 0 2.5275 5.2769 0.9489 O 0 0 0 0 0 0 0.3588 4.9062 0.3550 N 0 0 0 0 0 0 0.2174 3.5102 0.1939 C 0 0 0 0 0 0 1.0785 2.5831 0.8218 C 0 0 0 0 0 0 0.8816 1.2023 0.6382 C 0 0 0 0 0 0 -0.1803 0.7431 -0.1647 C 0 0 0 0 0 0 -1.0598 1.6594 -0.7888 C 0 0 0 0 0 0 -0.8508 3.0443 -0.5978 C 0 0 0 0 0 0 -2.1780 1.1742 -1.6216 N 0 3 0 0 0 0 -2.2924 -0.0383 -1.7850 O 0 0 0 0 0 0 -2.9494 1.9937 -2.1089 O 0 5 0 0 0 0 -0.0731 7.2318 -0.4525 O 0 5 0 0 0 0 3.4817 7.4529 1.7906 H 0 0 0 0 0 0 3.2739 9.1861 1.6099 H 0 0 0 0 0 0 1.9907 8.2265 2.3347 H 0 0 0 0 0 0 3.9586 8.6488 -0.7670 H 0 0 0 0 0 0 3.6062 6.9620 -1.0206 H 0 0 0 0 0 0 2.8186 9.3274 -4.1843 H 0 0 0 0 0 0 4.2149 9.5011 -2.9849 H 0 0 0 0 0 0 0.8220 7.4278 -1.7456 H 0 0 0 0 0 0 -0.2036 8.7665 -2.7163 H 0 0 0 0 0 0 -0.2969 5.5926 -0.0573 H 0 0 0 0 0 0 1.8886 2.9222 1.4498 H 0 0 0 0 0 0 1.5454 0.4981 1.1170 H 0 0 0 0 0 0 -0.3227 -0.3192 -0.2985 H 0 0 0 0 0 0 -1.5085 3.7634 -1.0669 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 9 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 3 19 1 21 -1 22 -1 M END > ZINC02225744 > 2_S_9_4_1_3 > -39.2278 > 0.000171785 > 1 > 2_S_9_4_1_3 > 2_S_9_4_1_3 > ZINC02225744-1108 $$$$ ZINC02225750 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -0.5234 0.6522 2.0768 C 0 0 0 0 0 0 -0.8367 1.4964 0.8273 C 0 0 2 0 0 0 -1.9278 1.5270 0.7926 H 0 0 0 0 0 0 -0.3782 0.8267 -0.4965 C 0 0 0 0 0 0 -0.7490 1.5519 -1.7906 C 0 0 0 0 0 0 -0.2314 1.1755 -2.9732 C 0 0 0 0 0 0 -1.6121 2.6289 -1.6498 N 0 0 0 0 0 0 -1.4229 3.6815 -2.5562 O 0 0 0 0 0 0 -0.3884 2.8989 0.9432 N 0 0 0 0 0 0 0.9096 3.2273 1.1871 C 0 0 0 0 0 0 1.8429 2.4396 1.3484 O 0 0 0 0 0 0 1.0035 4.5575 1.2084 N 0 0 0 0 0 0 2.0635 5.4605 1.4563 C 0 0 0 0 0 0 3.4048 5.0504 1.6316 C 0 0 0 0 0 0 4.4096 6.0058 1.8709 C 0 0 0 0 0 0 4.0814 7.3734 1.9349 C 0 0 0 0 0 0 2.7445 7.8010 1.7586 C 0 0 0 0 0 0 1.7441 6.8316 1.5182 C 0 0 0 0 0 0 2.4025 9.2356 1.8250 N 0 3 0 0 0 0 1.2336 9.5706 1.6651 O 0 0 0 0 0 0 3.3094 10.0362 2.0396 O 0 5 0 0 0 0 -1.3403 3.8501 0.6849 O 0 5 0 0 0 0 -0.8396 1.1779 2.9781 H 0 0 0 0 0 0 -1.0582 -0.2961 2.0428 H 0 0 0 0 0 0 0.5374 0.4262 2.1704 H 0 0 0 0 0 0 -0.7943 -0.1788 -0.5520 H 0 0 0 0 0 0 0.7052 0.7091 -0.4784 H 0 0 0 0 0 0 -0.4870 1.6999 -3.8820 H 0 0 0 0 0 0 0.4510 0.3437 -3.0455 H 0 0 0 0 0 0 -1.6173 3.0331 -0.6594 H 0 0 0 0 0 0 -1.0949 4.3634 -1.9758 H 0 0 0 0 0 0 0.0274 4.8461 1.0328 H 0 0 0 0 0 0 3.6809 4.0087 1.5814 H 0 0 0 0 0 0 5.4321 5.6854 2.0035 H 0 0 0 0 0 0 4.8612 8.0978 2.1190 H 0 0 0 0 0 0 0.7159 7.1370 1.3806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 9 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 3 19 1 21 -1 22 -1 M END > ZINC02225750 > 2_R_9_4_1_3 > -39.3581 > 0.000165623 > 1 > 2_R_9_4_1_3 > 2_R_9_4_1_3 > ZINC02225750-1109 $$$$ ZINC02243452 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.0743 1.4468 3.5681 C 0 0 0 0 0 0 -4.2813 1.3288 2.4111 C 0 0 0 0 0 0 -2.9377 1.7541 2.4072 C 0 0 0 0 0 0 -2.3975 2.3133 3.5923 C 0 0 0 0 0 0 -3.1893 2.4336 4.7506 C 0 0 0 0 0 0 -4.5280 2.0003 4.7406 C 0 0 0 0 0 0 -5.2794 2.1155 5.8422 N 0 0 0 0 0 0 -2.2452 1.5941 1.2257 O 0 0 0 0 0 0 -0.8486 1.8602 1.1814 C 0 0 1 0 0 0 -0.3817 1.4316 2.0693 H 0 0 0 0 0 0 -0.2823 1.0958 -0.0386 C 0 0 1 0 0 0 -0.6019 0.0548 0.0404 H 0 0 0 0 0 0 -0.7750 1.6619 -1.3840 C 0 0 1 0 0 0 -1.8498 1.4928 -1.4804 H 0 0 0 0 0 0 -0.4571 3.1556 -1.5828 C 0 0 2 0 0 0 0.6233 3.3132 -1.5755 H 0 0 0 0 0 0 -1.1089 4.0520 -0.5052 C 0 0 1 0 0 0 -2.1803 3.8482 -0.4583 H 0 0 0 0 0 0 -0.4171 3.6272 1.1194 S 0 0 0 0 0 0 -0.9051 5.5572 -0.7657 C 0 0 0 0 0 0 -1.6525 5.9649 -1.8917 O 0 0 0 0 0 0 -0.9326 3.4368 -2.8855 O 0 0 0 0 0 0 -0.0903 0.9548 -2.4022 O 0 0 0 0 0 0 1.1419 1.0907 -0.0605 O 0 0 0 0 0 0 -6.0999 1.1094 3.5428 H 0 0 0 0 0 0 -4.7104 0.9049 1.5155 H 0 0 0 0 0 0 -1.3810 2.6703 3.6423 H 0 0 0 0 0 0 -2.7577 2.8637 5.6424 H 0 0 0 0 0 0 -6.2745 1.9471 5.8072 H 0 0 0 0 0 0 -4.9526 2.6448 6.6375 H 0 0 0 0 0 0 -1.2311 6.1458 0.0927 H 0 0 0 0 0 0 0.1502 5.7799 -0.9282 H 0 0 0 0 0 0 -1.5148 5.2967 -2.5627 H 0 0 0 0 0 0 -0.7295 2.6445 -3.3789 H 0 0 0 0 0 0 0.7808 0.8189 -2.0372 H 0 0 0 0 0 0 1.4550 0.8299 0.7944 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC02243452 > 9_R_19_8_11_10 > 11_R_24_9_13_12 > 13_R_23_11_15_14 > 15_R_22_17_13_16 > 17_S_19_15_20_18 > 14.6927 > 0.000143637 > 1 > 9_R_19_8_11_10 > 11_R_24_9_13_12 > 13_R_23_11_15_14 > 15_R_22_17_13_16 > 17_S_19_15_20_18 > 9_R_19_8_11_10 > 11_R_24_9_13_12 > 13_R_23_11_15_14 > 15_R_22_17_13_16 > 17_S_19_15_20_18 > ZINC02243452-1110 $$$$ ZINC02250638 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -6.8143 0.7892 -1.8819 C 0 0 0 0 0 0 -5.8472 1.7761 -1.2232 C 0 0 0 0 0 0 -4.6711 1.0833 -0.8392 O 0 0 0 0 0 0 -3.6794 1.7463 -0.2106 C 0 0 0 0 0 0 -3.7501 2.9535 0.0345 O 0 0 0 0 0 0 -2.4738 0.9117 0.1001 C 0 0 0 0 0 0 -1.3176 1.5673 0.3844 C 0 0 0 0 0 0 -0.0745 1.0238 0.7059 N 0 0 0 0 0 0 1.1089 1.7329 1.0018 C 0 0 0 0 0 0 2.3862 1.1695 1.3161 C 0 0 0 0 0 0 3.2342 2.1533 1.5272 N 0 0 0 0 0 0 2.4983 3.3346 1.3503 O 0 0 0 0 0 0 1.1682 3.0419 1.0225 N 0 0 0 0 0 0 2.7407 -0.2795 1.4046 C 0 0 0 0 0 0 1.9368 -1.1908 1.2412 O 0 0 0 0 0 0 4.0184 -0.5365 1.6781 N 0 0 0 0 0 0 -2.5403 -0.5894 0.1154 C 0 0 0 0 0 0 -1.5332 -1.2970 0.0326 O 0 0 0 0 0 0 -3.8591 -1.3323 0.3319 C 0 0 0 0 0 0 -7.0868 -0.0113 -1.1940 H 0 0 0 0 0 0 -7.7309 1.2926 -2.1896 H 0 0 0 0 0 0 -6.3684 0.3358 -2.7675 H 0 0 0 0 0 0 -6.3126 2.2325 -0.3482 H 0 0 0 0 0 0 -5.5944 2.5787 -1.9178 H 0 0 0 0 0 0 -1.3018 2.6497 0.3738 H 0 0 0 0 0 0 0.0098 0.0066 0.6871 H 0 0 0 0 0 0 4.6471 0.2426 1.8071 H 0 0 0 0 0 0 4.3197 -1.4941 1.7490 H 0 0 0 0 0 0 -4.3819 -1.4603 -0.6156 H 0 0 0 0 0 0 -3.6668 -2.3200 0.7507 H 0 0 0 0 0 0 -4.5023 -0.7894 1.0238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC02250638 > 35.6611 > 9.30952e-05 > 1 > ZINC02250638-1111 $$$$ ZINC02262896 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.0334 1.1345 0.0108 C 0 0 0 0 0 0 -0.6999 1.6397 1.2639 C 0 0 0 0 0 0 -0.0149 1.2080 2.5694 C 0 0 0 0 0 0 -0.7520 1.6819 3.7786 C 0 0 0 0 0 0 -1.5348 0.8838 4.5090 N 0 0 0 0 0 0 -1.7176 -0.0987 4.3675 H 0 0 0 0 0 0 -2.0774 1.5969 5.5198 N 0 0 0 0 0 0 -1.5580 2.7983 5.3093 C 0 0 0 0 0 0 -0.7337 2.9280 4.2370 N 0 0 0 0 0 0 -1.8395 3.8838 6.1223 N 0 0 0 0 0 0 -0.6168 1.6170 -1.2948 C 0 0 0 0 0 0 0.0887 1.0970 -2.5039 C 0 0 0 0 0 0 -0.3762 0.0789 -3.2322 N 0 0 0 0 0 0 -1.2276 -0.4440 -3.0890 H 0 0 0 0 0 0 0.4830 -0.1733 -4.2436 N 0 0 0 0 0 0 1.4183 0.7428 -4.0355 C 0 0 0 0 0 0 1.2448 1.5605 -2.9643 N 0 0 0 0 0 0 2.5317 0.8682 -4.8498 N 0 0 0 0 0 0 0.0663 0.0444 0.0187 H 0 0 0 0 0 0 1.0711 1.4724 0.0328 H 0 0 0 0 0 0 -0.7569 2.7296 1.2402 H 0 0 0 0 0 0 -1.7293 1.2793 1.2576 H 0 0 0 0 0 0 0.0784 0.1223 2.6096 H 0 0 0 0 0 0 0.9990 1.6088 2.6098 H 0 0 0 0 0 0 -2.6096 3.7982 6.7646 H 0 0 0 0 0 0 -1.5822 4.7961 5.7840 H 0 0 0 0 0 0 -1.6637 1.3145 -1.3334 H 0 0 0 0 0 0 -0.6066 2.7071 -1.3369 H 0 0 0 0 0 0 2.7274 0.1177 -5.4912 H 0 0 0 0 0 0 3.2913 1.4363 -4.5132 H 0 0 0 0 0 0 1 2 1 0 0 0 1 11 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC02262896 > -89.1133 > 0.00010486 > 1 > ZINC02262896-1112 $$$$ ZINC02271797 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 4.8250 0.1585 0.2397 C 0 0 0 0 0 0 6.0423 0.9673 -0.2262 C 0 0 0 0 0 0 6.1222 2.1703 0.5215 O 0 0 0 0 0 0 3.6709 1.0395 0.3082 N 0 0 0 0 0 0 2.4040 0.6701 0.1210 C 0 0 0 0 0 0 2.0695 -0.4844 -0.1459 O 0 0 0 0 0 0 1.3354 1.7495 0.2467 C 0 0 0 0 0 0 0.0174 1.1949 0.0088 N 0 0 0 0 0 0 -1.1754 1.8811 0.0342 C 0 0 0 0 0 0 -2.3721 0.9755 -0.2591 C 0 0 0 0 0 0 -2.2320 -0.2277 -0.4875 O 0 0 0 0 0 0 -3.5695 1.5845 -0.2493 N 0 0 0 0 0 0 -4.3784 1.0204 -0.4377 H 0 0 0 0 0 0 -3.7719 2.8907 -0.0070 C 0 0 0 0 0 0 -4.8866 3.3959 -0.0105 O 0 0 0 0 0 0 -2.6491 3.6058 0.2408 N 0 0 0 0 0 0 -2.7643 4.5925 0.4279 H 0 0 0 0 0 0 -1.3334 3.1539 0.2735 N 0 0 0 0 0 0 5.0017 -0.2572 1.2326 H 0 0 0 0 0 0 4.6499 -0.6831 -0.4337 H 0 0 0 0 0 0 6.9566 0.3851 -0.1008 H 0 0 0 0 0 0 5.9552 1.2091 -1.2869 H 0 0 0 0 0 0 6.9144 2.6287 0.2790 H 0 0 0 0 0 0 3.8966 2.0008 0.5285 H 0 0 0 0 0 0 1.5343 2.5452 -0.4727 H 0 0 0 0 0 0 1.3747 2.1860 1.2459 H 0 0 0 0 0 0 0.0382 0.1953 -0.1880 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 M END > ZINC02271797 > -51.9036 > 0.000146745 > 1 > ZINC02271797-1113 $$$$ ZINC02272114 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.3081 0.6954 -0.2823 C 0 0 0 0 0 0 -0.0150 0.1903 -1.6931 C 0 0 0 0 0 0 -1.3772 0.7224 -2.1668 C 0 0 0 0 0 0 -1.5415 2.2152 -1.9195 C 0 0 0 0 0 0 -0.7572 2.8799 -1.0426 C 0 0 0 0 0 0 0.3556 2.2315 -0.2372 C 0 0 0 0 0 0 -2.5625 2.7838 -2.6677 N 0 0 0 0 0 0 -2.9873 4.0980 -2.3842 N 0 0 0 0 0 0 -2.3578 5.1555 -2.9413 C 0 0 0 0 0 0 -0.8822 5.7520 -4.2092 H 0 0 0 0 0 0 -2.8334 6.5093 -2.6302 C 0 0 0 0 0 0 -2.4160 7.6881 -3.3191 C 0 0 0 0 0 0 -2.9852 8.7420 -2.8068 N 0 0 0 0 0 0 -3.7969 8.2387 -1.7769 O 0 0 0 0 0 0 -3.6803 6.8406 -1.6887 N 0 0 0 0 0 0 -1.5000 7.7790 -4.3784 N 0 0 0 0 0 0 -0.4514 0.3316 0.4119 H 0 0 0 0 0 0 1.2570 0.2818 0.0630 H 0 0 0 0 0 0 -0.0139 -0.9007 -1.7108 H 0 0 0 0 0 0 0.7695 0.5082 -2.3814 H 0 0 0 0 0 0 -1.5202 0.4825 -3.2216 H 0 0 0 0 0 0 -2.1643 0.2020 -1.6180 H 0 0 0 0 0 0 -0.8665 3.9401 -0.8707 H 0 0 0 0 0 0 1.3093 2.5847 -0.6316 H 0 0 0 0 0 0 0.3011 2.5705 0.7983 H 0 0 0 0 0 0 -3.2478 2.2114 -3.1519 H 0 0 0 0 0 0 -3.7441 4.2680 -1.7256 H 0 0 0 0 0 0 -1.9969 8.0185 -5.2306 H 0 0 0 0 0 0 -0.9393 8.6145 -4.2367 H 0 0 0 0 0 0 -1.3054 4.9403 -3.7543 N 0 3 0 0 0 0 -0.9340 4.0082 -3.8851 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 11 1 0 0 0 9 30 2 0 0 0 10 30 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC02272114 > 43.1111 > 0.000108133 > 1 > ZINC02272114-1114 $$$$ ZINC02278806 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 2.7359 3.7123 1.5984 C 0 0 0 0 0 0 1.3364 4.1783 1.1387 C 0 0 1 0 0 0 0.6322 4.0372 1.9607 H 0 0 0 0 0 0 1.2662 5.6549 0.6431 C 0 0 0 0 0 0 0.9059 5.4764 -0.8096 C 0 0 0 0 0 0 0.7072 4.1951 -1.1465 C 0 0 0 0 0 0 0.8485 3.4317 -0.0201 N 0 0 0 0 0 0 1.0620 2.0455 -0.0402 N 0 0 0 0 0 0 0.1150 1.1187 0.1389 C 0 0 0 0 0 0 0.3510 -0.0747 0.1851 O 0 0 0 0 0 0 -1.1098 1.5982 0.2520 N 0 0 0 0 0 0 0.4083 3.6960 -2.3960 N 0 0 0 0 0 0 0.8808 6.6075 -1.6727 C 0 0 0 0 0 0 0.8436 7.5329 -2.3629 N 0 0 0 0 0 0 0.1902 6.3921 1.3158 C 0 0 0 0 0 0 -0.6644 6.9655 1.8443 N 0 0 0 0 0 0 2.5161 6.4191 0.7606 C 0 0 0 0 0 0 3.5039 7.0155 0.8488 N 0 0 0 0 0 0 3.4663 3.7690 0.7899 H 0 0 0 0 0 0 3.1039 4.3237 2.4233 H 0 0 0 0 0 0 2.7167 2.6831 1.9585 H 0 0 0 0 0 0 2.0200 1.7488 -0.1652 H 0 0 0 0 0 0 -1.8646 0.9459 0.3826 H 0 0 0 0 0 0 -1.2483 2.5873 0.1406 H 0 0 0 0 0 0 0.3090 2.6997 -2.5515 H 0 0 0 0 0 0 0.3401 4.2650 -3.2320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 3 0 0 0 15 16 3 0 0 0 17 18 3 0 0 0 M END > ZINC02278806 > 2_S_7_4_1_3 > -63.3 > 0.000195252 > 1 > 2_S_7_4_1_3 > 2_S_7_4_1_3 > ZINC02278806-1115 $$$$ ZINC02279273 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 5.4503 0.7142 1.1879 C 0 0 0 0 0 0 4.5514 0.7599 -0.0641 C 0 0 0 0 0 0 3.5640 1.8862 0.0115 N 0 3 0 0 0 0 2.3312 1.4216 0.0157 C 0 0 0 0 0 0 1.1082 2.1444 0.0717 C 0 0 0 0 0 0 -0.0441 1.4215 0.0734 C 0 0 0 0 0 0 -0.0227 -0.0446 0.0101 C 0 0 0 0 0 0 1.1504 -0.7313 -0.0419 C 0 0 0 0 0 0 2.3516 0.0294 -0.0418 C 0 0 0 0 0 0 3.5971 -0.3966 -0.0949 N 0 3 0 0 0 0 4.0497 -1.5735 -0.1648 O 0 5 0 0 0 0 1.2341 -2.1154 -0.1031 N 0 0 0 0 0 0 0.0582 -2.8696 -0.2643 O 0 0 0 0 0 0 1.1515 3.5305 0.1300 N 0 0 0 0 0 0 -0.0387 4.2478 0.3459 O 0 0 0 0 0 0 3.9824 3.0766 0.0612 O 0 5 0 0 0 0 5.3897 0.8327 -1.3563 C 0 0 0 0 0 0 6.0994 -0.1615 1.1655 H 0 0 0 0 0 0 6.0746 1.6061 1.2477 H 0 0 0 0 0 0 4.8548 0.6637 2.0990 H 0 0 0 0 0 0 -1.0011 1.9226 0.1249 H 0 0 0 0 0 0 -0.9650 -0.5753 0.0025 H 0 0 0 0 0 0 2.1189 -2.6086 -0.2868 H 0 0 0 0 0 0 -0.1149 -3.2793 0.5730 H 0 0 0 0 0 0 2.0280 4.0512 0.2730 H 0 0 0 0 0 0 -0.2629 4.6514 -0.4823 H 0 0 0 0 0 0 4.7515 0.8639 -2.2389 H 0 0 0 0 0 0 6.0115 1.7282 -1.3633 H 0 0 0 0 0 0 6.0380 -0.0393 -1.4455 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M CHG 4 3 1 10 1 11 -1 16 -1 M END > ZINC02279273 > 43.1093 > 8.90272e-05 > 1 > ZINC02279273-1116 $$$$ ZINC02279346 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -6.9028 -2.0812 0.7729 C 0 0 0 0 0 0 -6.2751 -0.9275 -0.0133 C 0 0 0 0 0 0 -4.8633 -1.0761 -0.0067 O 0 0 0 0 0 0 -4.0964 -0.1869 -0.6641 C 0 0 0 0 0 0 -4.5699 0.7783 -1.2661 O 0 0 0 0 0 0 -2.6216 -0.4324 -0.5497 C 0 0 0 0 0 0 -1.7917 0.5955 -0.8742 C 0 0 0 0 0 0 -0.4000 0.5972 -0.8714 N 0 0 0 0 0 0 0.3733 1.5204 -0.1442 C 0 0 0 0 0 0 1.6349 1.2769 0.4768 C 0 0 0 0 0 0 2.0614 2.3804 1.0378 N 0 0 0 0 0 0 1.0527 3.3274 0.7988 O 0 0 0 0 0 0 0.0054 2.7584 0.0584 N 0 0 0 0 0 0 2.3534 -0.0032 0.4639 C 0 0 0 0 0 0 2.3760 -2.0071 0.6602 H 0 0 0 0 0 0 3.7054 0.0275 0.4095 N 0 0 0 0 0 0 4.3365 -1.2215 0.4776 O 0 0 0 0 0 0 -2.0648 -1.7554 -0.0962 C 0 0 0 0 0 0 -0.8889 -1.8729 0.2872 O 0 0 0 0 0 0 -2.8806 -3.0459 -0.1632 C 0 0 0 0 0 0 -6.6518 -3.0441 0.3276 H 0 0 0 0 0 0 -6.5584 -2.0863 1.8072 H 0 0 0 0 0 0 -7.9895 -1.9935 0.7849 H 0 0 0 0 0 0 -6.5501 0.0285 0.4350 H 0 0 0 0 0 0 -6.6451 -0.9271 -1.0399 H 0 0 0 0 0 0 -2.1991 1.5528 -1.1797 H 0 0 0 0 0 0 -0.0004 -0.3222 -0.9882 H 0 0 0 0 0 0 4.3216 0.8067 0.6352 H 0 0 0 0 0 0 4.8077 -1.3047 -0.3452 H 0 0 0 0 0 0 -3.5063 -3.0646 -1.0557 H 0 0 0 0 0 0 -2.2218 -3.9135 -0.1952 H 0 0 0 0 0 0 -3.5201 -3.1384 0.7149 H 0 0 0 0 0 0 1.7561 -1.2125 0.5462 N 0 3 0 0 0 0 0.7440 -1.3676 0.6434 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 16 1 0 0 0 14 33 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC02279346 > 65.5134 > 9.75943e-05 > 1 > ZINC02279346-1117 $$$$ ZINC02284065 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -6.7784 -5.2158 -2.8470 C 0 0 0 0 0 0 -6.4353 -4.7301 -1.4341 C 0 0 0 0 0 0 -5.2418 -3.7644 -1.4187 C 0 0 0 0 0 0 -4.8962 -3.2773 -0.0025 C 0 0 0 0 0 0 -3.7534 -2.3749 -0.0078 N 0 0 0 0 0 0 -2.4158 -2.5879 -0.0031 C 0 0 0 0 0 0 -1.7461 -1.4273 -0.0166 N 0 0 0 0 0 0 -2.7731 -0.5274 -0.0502 C 0 0 0 0 0 0 -3.9972 -1.0439 -0.0453 N 0 0 0 0 0 0 -2.5417 0.9352 -0.0584 C 0 0 0 0 0 0 -1.3258 1.6778 0.0763 C 0 0 0 0 0 0 -1.5637 2.9611 0.0160 N 0 0 0 0 0 0 -2.9530 3.0560 -0.1578 O 0 0 0 0 0 0 -3.5381 1.7797 -0.1977 N 0 0 0 0 0 0 -0.0189 1.2021 0.2633 N 0 0 0 0 0 0 -1.7283 -3.9011 0.0022 C 0 0 0 0 0 0 -0.3303 -4.1893 -0.0769 C 0 0 0 0 0 0 -0.1228 -5.4785 -0.0577 N 0 0 0 0 0 0 -1.4045 -6.0406 0.0314 O 0 0 0 0 0 0 -2.3849 -5.0359 0.0623 N 0 0 0 0 0 0 0.7389 -3.2899 -0.1784 N 0 0 0 0 0 0 -7.6287 -5.8983 -2.8279 H 0 0 0 0 0 0 -7.0384 -4.3819 -3.4999 H 0 0 0 0 0 0 -5.9391 -5.7461 -3.2982 H 0 0 0 0 0 0 -6.2181 -5.5921 -0.8015 H 0 0 0 0 0 0 -7.3089 -4.2414 -1.0002 H 0 0 0 0 0 0 -5.4616 -2.9020 -2.0503 H 0 0 0 0 0 0 -4.3747 -4.2561 -1.8612 H 0 0 0 0 0 0 -4.7001 -4.1110 0.6707 H 0 0 0 0 0 0 -5.7526 -2.7519 0.4238 H 0 0 0 0 0 0 0.1307 0.2254 0.4729 H 0 0 0 0 0 0 0.7183 1.8499 0.4968 H 0 0 0 0 0 0 0.5435 -2.3155 -0.3630 H 0 0 0 0 0 0 1.6621 -3.6325 -0.3966 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC02284065 > 75.6019 > 9.42903e-05 > 1 > ZINC02284065-1118 $$$$ ZINC02285051 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -6.4472 -4.7422 -1.4037 C 0 0 0 0 0 0 -5.2533 -3.7802 -1.3984 C 0 0 0 0 0 0 -4.8972 -3.2895 0.0140 C 0 0 0 0 0 0 -3.7553 -2.3858 -0.0014 N 0 0 0 0 0 0 -2.4173 -2.5969 0.0003 C 0 0 0 0 0 0 -1.7494 -1.4354 -0.0218 N 0 0 0 0 0 0 -2.7776 -0.5371 -0.0577 C 0 0 0 0 0 0 -4.0010 -1.0553 -0.0462 N 0 0 0 0 0 0 -2.5484 0.9257 -0.0749 C 0 0 0 0 0 0 -1.3332 1.6709 0.0528 C 0 0 0 0 0 0 -1.5731 2.9534 -0.0146 N 0 0 0 0 0 0 -2.9629 3.0453 -0.1860 O 0 0 0 0 0 0 -3.5463 1.7679 -0.2172 N 0 0 0 0 0 0 -0.0253 1.1982 0.2400 N 0 0 0 0 0 0 -1.7277 -3.9089 0.0112 C 0 0 0 0 0 0 -0.3290 -4.1950 -0.0657 C 0 0 0 0 0 0 -0.1194 -5.4838 -0.0411 N 0 0 0 0 0 0 -1.4001 -6.0477 0.0494 O 0 0 0 0 0 0 -2.3823 -5.0446 0.0754 N 0 0 0 0 0 0 0.7387 -3.2942 -0.1700 N 0 0 0 0 0 0 -7.3403 -4.2663 -0.9972 H 0 0 0 0 0 0 -6.6789 -5.0689 -2.4179 H 0 0 0 0 0 0 -6.2401 -5.6322 -0.8084 H 0 0 0 0 0 0 -5.4785 -2.9219 -2.0334 H 0 0 0 0 0 0 -4.3929 -4.2772 -1.8479 H 0 0 0 0 0 0 -4.6958 -4.1215 0.6879 H 0 0 0 0 0 0 -5.7508 -2.7637 0.4456 H 0 0 0 0 0 0 0.1261 0.2230 0.4553 H 0 0 0 0 0 0 0.7113 1.8485 0.4683 H 0 0 0 0 0 0 0.5415 -2.3213 -0.3600 H 0 0 0 0 0 0 1.6624 -3.6363 -0.3869 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC02285051 > 75.4775 > 0.000136561 > 1 > ZINC02285051-1119 $$$$ ZINC02294655 3D Structure written by MMmdl. 28 27 0 0 1 0 999 V2000 -5.6950 1.9897 -0.1413 C 0 0 0 0 0 0 -4.4361 2.5162 -0.5363 O 0 0 0 0 0 0 -3.3474 1.7736 -0.4197 C 0 0 0 0 0 0 -3.2526 0.6399 0.0663 O 0 0 0 0 0 0 -2.3103 2.5060 -0.8859 O 0 0 0 0 0 0 -1.1873 1.7105 -0.9150 N 0 0 0 0 0 0 -0.5609 1.4609 0.2597 C 0 0 0 0 0 0 -1.3553 3.0785 1.2661 H 0 0 0 0 0 0 0.2648 0.3267 0.3977 C 0 0 0 0 0 0 0.3508 -1.5810 1.1726 H 0 0 0 0 0 0 1.5351 0.3183 -0.0596 N 0 0 0 0 0 0 2.3122 -0.8024 0.1106 O 0 0 0 0 0 0 3.5478 -0.5352 -0.3503 C 0 0 0 0 0 0 3.9020 0.5386 -0.8441 O 0 0 0 0 0 0 4.2778 -1.6256 -0.1696 O 0 0 0 0 0 0 5.6406 -1.6272 -0.5714 C 0 0 0 0 0 0 -5.6985 1.7329 0.9188 H 0 0 0 0 0 0 -6.4775 2.7295 -0.3126 H 0 0 0 0 0 0 -5.9436 1.0964 -0.7163 H 0 0 0 0 0 0 -1.1899 1.0683 -1.7016 H 0 0 0 0 0 0 2.0668 1.0843 -0.4797 H 0 0 0 0 0 0 6.0925 -2.5951 -0.3531 H 0 0 0 0 0 0 5.7333 -1.4445 -1.6430 H 0 0 0 0 0 0 6.2069 -0.8616 -0.0389 H 0 0 0 0 0 0 -0.7638 2.2533 1.3370 N 0 3 0 0 0 0 -0.3640 2.0576 2.2501 H 0 0 0 0 0 0 -0.2291 -0.7558 1.0330 N 0 3 0 0 0 0 -1.1945 -0.8078 1.3535 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 9 1 0 0 0 7 25 2 0 0 0 8 25 1 0 0 0 9 11 1 0 0 0 9 27 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 22 1 0 0 0 16 23 1 0 0 0 16 24 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 M CHG 2 25 1 27 1 M END > ZINC02294655 > 29.0939 > 0.000127424 > 1 > ZINC02294655-1120 $$$$ ZINC02296700 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -0.7544 1.3577 -0.0126 C 0 0 0 0 0 0 0.3437 1.3945 -0.9176 C 0 0 0 0 0 0 1.4255 1.8237 -0.1979 C 0 0 0 0 0 0 1.0649 2.0550 1.0980 O 0 0 0 0 0 0 -0.2619 1.7674 1.1940 C 0 0 0 0 0 0 2.7929 2.0463 -0.5986 C 0 0 0 0 0 0 3.6996 2.4576 0.2139 N 0 0 0 0 0 0 4.9447 2.6239 -0.2934 N 0 0 0 0 0 0 6.0101 3.0388 0.4044 C 0 0 0 0 0 0 5.9680 3.3953 1.5799 O 0 0 0 0 0 0 7.3354 3.1602 -0.3639 C 0 0 1 0 0 0 8.1275 3.1182 0.3862 H 0 0 0 0 0 0 7.5817 2.0392 -1.4130 C 0 0 2 0 0 0 7.4076 1.0724 -0.9365 H 0 0 0 0 0 0 9.0121 2.0841 -2.0009 C 0 0 1 0 0 0 9.7344 2.2367 -1.1960 H 0 0 0 0 0 0 9.4169 0.8302 -2.8061 C 0 0 2 0 0 0 8.6531 0.5975 -3.5513 H 0 0 0 0 0 0 9.7188 -0.4086 -1.9486 C 0 0 0 0 0 0 10.3215 -1.3409 -2.8129 O 0 0 0 0 0 0 10.6088 1.1794 -3.4852 O 0 0 0 0 0 0 9.0773 3.2041 -2.8827 O 0 0 0 0 0 0 6.6911 2.1845 -2.5113 O 0 0 0 0 0 0 7.3941 4.4342 -0.9892 O 0 0 0 0 0 0 -1.7754 1.0685 -0.2166 H 0 0 0 0 0 0 0.3422 1.1382 -1.9670 H 0 0 0 0 0 0 -0.6920 1.9060 2.1759 H 0 0 0 0 0 0 3.0266 1.8450 -1.6453 H 0 0 0 0 0 0 5.0868 2.4047 -1.2764 H 0 0 0 0 0 0 10.4142 -0.1696 -1.1427 H 0 0 0 0 0 0 8.8172 -0.8318 -1.5046 H 0 0 0 0 0 0 10.8496 -0.7998 -3.3963 H 0 0 0 0 0 0 10.4673 2.0928 -3.7254 H 0 0 0 0 0 0 8.7222 3.9486 -2.3949 H 0 0 0 0 0 0 7.1216 2.8102 -3.0894 H 0 0 0 0 0 0 7.0772 5.0556 -0.3425 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC02296700 > 11_R_24_9_13_12 > 13_S_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > 33.5009 > 4.05622e-05 > 1 > 11_R_24_9_13_12 > 13_S_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > 11_R_24_9_13_12 > 13_S_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > ZINC02296700-1121 $$$$ ZINC02303324 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -8.7995 -2.7016 0.2373 C 0 0 0 0 0 0 -7.5352 -2.0630 0.3407 O 0 0 0 0 0 0 -6.6863 -2.3629 -0.7629 C 0 0 0 0 0 0 -5.3574 -1.6282 -0.5724 C 0 0 0 0 0 0 -4.5048 -1.5969 -1.4573 O 0 0 0 0 0 0 -5.1576 -1.0411 0.6128 N 0 0 0 0 0 0 -4.2754 0.0449 0.6213 N 0 0 0 0 0 0 -2.9338 -0.1136 0.5596 C 0 0 0 0 0 0 -2.9405 -2.1635 0.4057 H 0 0 0 0 0 0 -2.1021 1.0934 0.5124 C 0 0 0 0 0 0 -0.7836 1.1417 -0.0320 C 0 0 0 0 0 0 -0.2729 2.3310 0.1194 N 0 0 0 0 0 0 -1.2918 3.0778 0.7332 O 0 0 0 0 0 0 -2.4244 2.2785 0.9648 N 0 0 0 0 0 0 -0.0543 0.0882 -0.6037 N 0 0 0 0 0 0 -9.4142 -2.4455 1.1007 H 0 0 0 0 0 0 -9.3335 -2.3822 -0.6590 H 0 0 0 0 0 0 -8.6951 -3.7874 0.2120 H 0 0 0 0 0 0 -7.1439 -2.0422 -1.7004 H 0 0 0 0 0 0 -6.4992 -3.4360 -0.8276 H 0 0 0 0 0 0 -5.9010 -0.9290 1.2939 H 0 0 0 0 0 0 -4.6719 0.9788 0.5830 H 0 0 0 0 0 0 0.9206 0.3587 -0.6946 H 0 0 0 0 0 0 -0.3720 -0.1504 -1.5361 H 0 0 0 0 0 0 -2.3761 -1.3421 0.5708 N 0 3 0 0 0 0 -1.3668 -1.3966 0.4350 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 10 1 0 0 0 8 25 2 0 0 0 9 25 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 25 26 1 0 0 0 M CHG 1 25 1 M END > ZINC02303324 > 17.2317 > 0.000112933 > 1 > ZINC02303324-1122 $$$$ ZINC02303827 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -5.2966 -3.7310 -1.3841 C 0 0 0 0 0 0 -4.9192 -3.2596 0.0262 C 0 0 0 0 0 0 -3.7693 -2.3666 0.0058 N 0 0 0 0 0 0 -2.4327 -2.5874 0.0032 C 0 0 0 0 0 0 -1.7564 -1.4308 -0.0212 N 0 0 0 0 0 0 -2.7784 -0.5253 -0.0563 C 0 0 0 0 0 0 -4.0054 -1.0347 -0.0410 N 0 0 0 0 0 0 -2.5388 0.9359 -0.0764 C 0 0 0 0 0 0 -1.3181 1.6726 0.0475 C 0 0 0 0 0 0 -1.5491 2.9567 -0.0212 N 0 0 0 0 0 0 -2.9385 3.0582 -0.1897 O 0 0 0 0 0 0 -3.5310 1.7849 -0.2177 N 0 0 0 0 0 0 -0.0131 1.1909 0.2326 N 0 0 0 0 0 0 -1.7527 -3.9043 0.0117 C 0 0 0 0 0 0 -0.3560 -4.2004 -0.0634 C 0 0 0 0 0 0 -0.1557 -5.4908 -0.0413 N 0 0 0 0 0 0 -1.4407 -6.0455 0.0457 O 0 0 0 0 0 0 -2.4156 -5.0354 0.0723 N 0 0 0 0 0 0 0.7184 -3.3072 -0.1636 N 0 0 0 0 0 0 -5.5318 -2.8835 -2.0290 H 0 0 0 0 0 0 -4.4854 -4.2918 -1.8488 H 0 0 0 0 0 0 -6.1729 -4.3786 -1.3545 H 0 0 0 0 0 0 -4.7224 -4.1020 0.6880 H 0 0 0 0 0 0 -5.7643 -2.7302 0.4698 H 0 0 0 0 0 0 0.1319 0.2149 0.4488 H 0 0 0 0 0 0 0.7287 1.8362 0.4582 H 0 0 0 0 0 0 0.5278 -2.3331 -0.3544 H 0 0 0 0 0 0 1.6393 -3.6558 -0.3822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 M END > ZINC02303827 > 73.0722 > 6.42996e-05 > 1 > ZINC02303827-1123 $$$$ ZINC02316514 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -1.3537 3.5502 0.0375 C 0 0 0 0 0 0 -2.6643 4.0649 0.0521 C 0 0 0 0 0 0 -3.7274 3.1407 0.0530 C 0 0 0 0 0 0 -5.0114 3.5868 0.0668 O 0 0 0 0 0 0 -3.5152 1.8064 0.0405 N 0 0 0 0 0 0 -5.0707 4.5261 0.0749 H 0 0 0 0 0 0 -2.2691 1.3160 0.0266 N 0 0 0 0 0 0 -1.1916 2.1474 0.0248 C 0 0 0 0 0 0 0.1906 1.5402 0.0089 C 0 0 0 0 0 0 1.2037 2.2450 0.0066 O 0 0 0 0 0 0 0.2146 0.2022 -0.0021 N 0 0 0 0 0 0 1.3750 -0.6899 -0.0186 C 0 0 0 0 0 0 2.2281 -0.4448 1.2585 C 0 0 0 0 0 0 1.4310 -0.4611 2.4367 O 0 0 0 0 0 0 0.8359 -2.1447 -0.0261 C 0 0 0 0 0 0 1.8678 -3.1199 -0.0422 O 0 0 0 0 0 0 2.2077 -0.4240 -1.3048 C 0 0 0 0 0 0 1.3921 -0.4212 -2.4703 O 0 0 0 0 0 0 -0.4944 4.2044 0.0360 H 0 0 0 0 0 0 -2.8351 5.1300 0.0621 H 0 0 0 0 0 0 -0.7002 -0.2224 0.0017 H 0 0 0 0 0 0 3.0123 -1.1985 1.3440 H 0 0 0 0 0 0 2.7406 0.5163 1.2039 H 0 0 0 0 0 0 1.9850 -0.2717 3.1787 H 0 0 0 0 0 0 0.2124 -2.3192 0.8524 H 0 0 0 0 0 0 0.1985 -2.3050 -0.8974 H 0 0 0 0 0 0 1.4653 -3.9761 -0.0460 H 0 0 0 0 0 0 2.7212 0.5361 -1.2428 H 0 0 0 0 0 0 2.9904 -1.1760 -1.4150 H 0 0 0 0 0 0 1.9343 -0.2197 -3.2179 H 0 0 0 0 0 0 1 19 1 0 0 0 1 2 2 0 0 0 1 8 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 3 5 2 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC02316514 > 20.2311 > 8.34928e-05 > 1 > ZINC02316514-1124 $$$$ ZINC02316514 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -1.3537 3.5502 0.0375 C 0 0 0 0 0 0 -2.6643 4.0649 0.0521 C 0 0 0 0 0 0 -3.7274 3.1407 0.0530 C 0 0 0 0 0 0 -5.0114 3.5868 0.0668 O 0 0 0 0 0 0 -3.5152 1.8064 0.0405 N 0 0 0 0 0 0 -5.0707 4.5261 0.0749 H 0 0 0 0 0 0 -2.2691 1.3160 0.0266 N 0 0 0 0 0 0 -1.1916 2.1474 0.0248 C 0 0 0 0 0 0 0.1906 1.5402 0.0089 C 0 0 0 0 0 0 1.2037 2.2450 0.0066 O 0 0 0 0 0 0 0.2146 0.2022 -0.0021 N 0 0 0 0 0 0 1.3750 -0.6899 -0.0186 C 0 0 0 0 0 0 2.2281 -0.4448 1.2585 C 0 0 0 0 0 0 1.4310 -0.4611 2.4367 O 0 0 0 0 0 0 0.8359 -2.1447 -0.0261 C 0 0 0 0 0 0 1.8678 -3.1199 -0.0422 O 0 0 0 0 0 0 2.2077 -0.4240 -1.3048 C 0 0 0 0 0 0 1.3921 -0.4212 -2.4703 O 0 0 0 0 0 0 -0.4944 4.2044 0.0360 H 0 0 0 0 0 0 -2.8351 5.1300 0.0621 H 0 0 0 0 0 0 -0.7002 -0.2224 0.0017 H 0 0 0 0 0 0 3.0123 -1.1985 1.3440 H 0 0 0 0 0 0 2.7406 0.5163 1.2039 H 0 0 0 0 0 0 1.9850 -0.2717 3.1787 H 0 0 0 0 0 0 0.2124 -2.3192 0.8524 H 0 0 0 0 0 0 0.1985 -2.3050 -0.8974 H 0 0 0 0 0 0 1.4653 -3.9761 -0.0460 H 0 0 0 0 0 0 2.7212 0.5361 -1.2428 H 0 0 0 0 0 0 2.9904 -1.1760 -1.4150 H 0 0 0 0 0 0 1.9343 -0.2197 -3.2179 H 0 0 0 0 0 0 1 19 1 0 0 0 1 2 2 0 0 0 1 8 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 3 5 2 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC02316514 > 20.2311 > 8.34928e-05 > 1 > ZINC02316514-1125 $$$$ ZINC02320721 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.1382 2.6999 1.9101 C 0 0 0 0 0 0 1.1851 3.0406 1.5712 C 0 0 0 0 0 0 1.7219 2.7061 0.3070 C 0 0 0 0 0 0 0.8953 2.0132 -0.6241 C 0 0 0 0 0 0 -0.4289 1.6756 -0.2774 C 0 0 0 0 0 0 -0.9471 2.0171 0.9864 C 0 0 0 0 0 0 -2.2271 1.6928 1.3268 O 0 0 0 0 0 0 1.3306 1.6491 -1.8685 O 0 0 0 0 0 0 3.1209 3.1058 0.0421 C 0 0 0 0 0 0 3.7214 2.8620 -1.0682 N 0 0 0 0 0 0 5.0025 3.2772 -1.1921 N 0 0 0 0 0 0 5.7576 3.0501 -2.2821 C 0 0 0 0 0 0 5.3219 2.4691 -3.2761 O 0 0 0 0 0 0 7.1979 3.5796 -2.2949 C 0 0 0 0 0 0 7.8945 3.3964 -1.0319 N 0 0 3 0 0 0 8.8826 2.4955 -0.8526 N 0 0 0 0 0 0 9.1727 2.7404 0.4083 C 0 0 0 0 0 0 8.4258 3.7180 0.9868 N 0 0 0 0 0 0 7.6278 4.1453 0.0635 N 0 0 0 0 0 0 10.1562 2.0523 1.1095 N 0 0 0 0 0 0 -0.5344 2.9626 2.8806 H 0 0 0 0 0 0 1.7856 3.5654 2.2997 H 0 0 0 0 0 0 -1.0393 1.1505 -0.9972 H 0 0 0 0 0 0 -2.6977 1.2345 0.6470 H 0 0 0 0 0 0 2.2347 1.9106 -2.0208 H 0 0 0 0 0 0 3.6511 3.6305 0.8391 H 0 0 0 0 0 0 5.3954 3.7603 -0.3938 H 0 0 0 0 0 0 7.7589 3.0771 -3.0837 H 0 0 0 0 0 0 7.1862 4.6417 -2.5382 H 0 0 0 0 0 0 10.5554 1.2263 0.6935 H 0 0 0 0 0 0 10.2073 2.1758 2.1081 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC02320721 > -13.7389 > 7.96786e-05 > 1 > ZINC02320721-1126 $$$$ ZINC02326660 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 7.0020 -5.5914 -0.0948 C 0 0 0 0 0 0 5.4775 -5.4272 -0.0794 C 0 0 0 0 0 0 5.0426 -3.9549 -0.0676 C 0 0 0 0 0 0 3.5153 -3.7970 -0.0521 C 0 0 0 0 0 0 3.1401 -2.3898 -0.0412 N 0 0 0 0 0 0 1.8713 -1.9621 -0.0264 C 0 0 0 0 0 0 0.9189 -2.7387 -0.0209 O 0 0 0 0 0 0 1.6615 -0.4487 -0.0165 C 0 0 0 0 0 0 -0.0795 0.0708 0.0006 S 0 0 0 0 0 0 0.1267 1.8670 0.0090 C 0 0 0 0 0 0 -1.1179 2.4976 0.0228 N 0 0 0 0 0 0 -1.9527 1.9355 0.0267 H 0 0 0 0 0 0 -1.2843 3.8352 0.0317 C 0 0 0 0 0 0 -2.4085 4.3302 0.0439 O 0 0 0 0 0 0 -0.0394 4.6043 0.0256 C 0 0 0 0 0 0 1.1457 3.9526 0.0121 C 0 0 0 0 0 0 1.2248 2.5608 0.0037 N 0 0 0 0 0 0 2.3851 4.5538 0.0052 N 0 0 0 0 0 0 7.2789 -6.6462 -0.1029 H 0 0 0 0 0 0 7.4417 -5.1279 -0.9785 H 0 0 0 0 0 0 7.4586 -5.1371 0.7852 H 0 0 0 0 0 0 5.0703 -5.9371 0.7950 H 0 0 0 0 0 0 5.0536 -5.9281 -0.9510 H 0 0 0 0 0 0 5.4536 -3.4519 -0.9442 H 0 0 0 0 0 0 5.4704 -3.4609 0.8062 H 0 0 0 0 0 0 3.0924 -4.2891 0.8261 H 0 0 0 0 0 0 3.0756 -4.2800 -0.9272 H 0 0 0 0 0 0 3.8795 -1.7049 -0.0450 H 0 0 0 0 0 0 2.1412 -0.0200 -0.8967 H 0 0 0 0 0 0 2.1556 -0.0297 0.8604 H 0 0 0 0 0 0 -0.0887 5.6830 0.0321 H 0 0 0 0 0 0 3.2329 4.0061 -0.0048 H 0 0 0 0 0 0 2.5045 5.5569 0.0099 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC02326660 > -36.9635 > 0.000166921 > 1 > ZINC02326660-1127 $$$$ ZINC02326660 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 6.5507 -5.5200 0.5560 C 0 0 0 0 0 0 5.3119 -5.2730 -0.3131 C 0 0 0 0 0 0 4.6581 -3.9122 -0.0336 C 0 0 0 0 0 0 3.4159 -3.6667 -0.9049 C 0 0 0 0 0 0 2.8348 -2.3568 -0.6405 N 0 0 0 0 0 0 1.9458 -2.0818 0.3232 C 0 0 0 0 0 0 1.5258 -2.9374 1.0977 O 0 0 0 0 0 0 1.4536 -0.6422 0.4421 C 0 0 0 0 0 0 2.1826 0.5104 -0.7708 S 0 0 0 0 0 0 1.4060 2.0433 -0.3129 C 0 0 0 0 0 0 0.5272 2.0175 0.6799 N 0 0 0 0 0 0 -1.3088 4.0434 2.1908 H 0 0 0 0 0 0 -0.0427 3.1830 1.0030 C 0 0 0 0 0 0 -0.9490 3.1905 2.0182 O 0 0 0 0 0 0 0.2719 4.3703 0.3276 C 0 0 0 0 0 0 1.2141 4.2564 -0.6991 C 0 0 0 0 0 0 1.7838 3.0978 -1.0239 N 0 0 0 0 0 0 1.5948 5.3149 -1.4139 N 0 0 0 0 0 0 6.9914 -6.4933 0.3381 H 0 0 0 0 0 0 7.3153 -4.7628 0.3800 H 0 0 0 0 0 0 6.2983 -5.5011 1.6168 H 0 0 0 0 0 0 4.5862 -6.0686 -0.1379 H 0 0 0 0 0 0 5.5919 -5.3373 -1.3653 H 0 0 0 0 0 0 5.3859 -3.1171 -0.2011 H 0 0 0 0 0 0 4.3771 -3.8572 1.0196 H 0 0 0 0 0 0 2.6719 -4.4481 -0.7356 H 0 0 0 0 0 0 3.6824 -3.7162 -1.9610 H 0 0 0 0 0 0 3.1108 -1.5793 -1.2249 H 0 0 0 0 0 0 1.6733 -0.2877 1.4495 H 0 0 0 0 0 0 0.3689 -0.6401 0.3317 H 0 0 0 0 0 0 -0.1805 5.3167 0.5783 H 0 0 0 0 0 0 2.2776 5.1913 -2.1465 H 0 0 0 0 0 0 1.2354 6.2429 -1.2622 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 31 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC02326660 > -164.385 > 7.46691e-05 > 1 > ZINC02326660-1128 $$$$ ZINC02326660 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 6.5507 -5.5200 0.5560 C 0 0 0 0 0 0 5.3119 -5.2730 -0.3131 C 0 0 0 0 0 0 4.6581 -3.9122 -0.0336 C 0 0 0 0 0 0 3.4159 -3.6667 -0.9049 C 0 0 0 0 0 0 2.8348 -2.3568 -0.6405 N 0 0 0 0 0 0 1.9458 -2.0818 0.3232 C 0 0 0 0 0 0 1.5258 -2.9374 1.0977 O 0 0 0 0 0 0 1.4536 -0.6422 0.4421 C 0 0 0 0 0 0 2.1826 0.5104 -0.7708 S 0 0 0 0 0 0 1.4060 2.0433 -0.3129 C 0 0 0 0 0 0 0.5272 2.0175 0.6799 N 0 0 0 0 0 0 -1.3088 4.0434 2.1908 H 0 0 0 0 0 0 -0.0427 3.1830 1.0030 C 0 0 0 0 0 0 -0.9490 3.1905 2.0182 O 0 0 0 0 0 0 0.2719 4.3703 0.3276 C 0 0 0 0 0 0 1.2141 4.2564 -0.6991 C 0 0 0 0 0 0 1.7838 3.0978 -1.0239 N 0 0 0 0 0 0 1.5948 5.3149 -1.4139 N 0 0 0 0 0 0 6.9914 -6.4933 0.3381 H 0 0 0 0 0 0 7.3153 -4.7628 0.3800 H 0 0 0 0 0 0 6.2983 -5.5011 1.6168 H 0 0 0 0 0 0 4.5862 -6.0686 -0.1379 H 0 0 0 0 0 0 5.5919 -5.3373 -1.3653 H 0 0 0 0 0 0 5.3859 -3.1171 -0.2011 H 0 0 0 0 0 0 4.3771 -3.8572 1.0196 H 0 0 0 0 0 0 2.6719 -4.4481 -0.7356 H 0 0 0 0 0 0 3.6824 -3.7162 -1.9610 H 0 0 0 0 0 0 3.1108 -1.5793 -1.2249 H 0 0 0 0 0 0 1.6733 -0.2877 1.4495 H 0 0 0 0 0 0 0.3689 -0.6401 0.3317 H 0 0 0 0 0 0 -0.1805 5.3167 0.5783 H 0 0 0 0 0 0 2.2776 5.1913 -2.1465 H 0 0 0 0 0 0 1.2354 6.2429 -1.2622 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 31 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC02326660 > -164.385 > 7.46691e-05 > 1 > ZINC02326660-1129 $$$$ ZINC02330864 3D Structure written by MMmdl. 24 23 0 0 1 0 999 V2000 1.3884 3.5809 -2.8640 C 0 0 0 0 0 0 1.8872 2.8928 -1.8110 C 0 0 0 0 0 0 1.1533 2.8301 -0.4915 C 0 0 0 0 0 0 1.6632 1.9893 0.3457 N 0 0 0 0 0 0 1.0018 1.9848 1.6189 O 0 0 0 0 0 0 -0.1423 3.6187 -0.2183 C 0 0 0 0 0 0 -0.0490 4.8779 -0.4801 N 0 0 0 0 0 0 -1.2988 5.5614 -0.5953 O 0 0 0 0 0 0 -1.3947 2.8665 0.2147 C 0 0 0 0 0 0 -2.4579 3.4871 0.7815 C 0 0 0 0 0 0 -1.3943 1.4724 0.1186 N 0 0 0 0 0 0 -2.4482 0.7352 0.6977 O 0 0 0 0 0 0 3.0842 2.1875 -1.9428 N 0 0 0 0 0 0 3.7123 2.0843 -3.2007 O 0 0 0 0 0 0 1.9032 3.6169 -3.8120 H 0 0 0 0 0 0 0.4555 4.1223 -2.8303 H 0 0 0 0 0 0 1.6458 1.5803 2.1864 H 0 0 0 0 0 0 -1.0291 6.4481 -0.7896 H 0 0 0 0 0 0 -3.3387 2.9460 1.0893 H 0 0 0 0 0 0 -2.4981 4.5459 0.9710 H 0 0 0 0 0 0 -0.5036 0.9809 0.1325 H 0 0 0 0 0 0 -2.3765 0.8674 1.6330 H 0 0 0 0 0 0 3.3636 1.4874 -1.2626 H 0 0 0 0 0 0 4.3547 2.7799 -3.2343 H 0 0 0 0 0 0 1 2 2 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 19 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 24 1 0 0 0 M END > ZINC02330864 > 126.479 > 8.62433e-05 > 1 > ZINC02330864-1130 $$$$ ZINC02339373 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.8640 -5.9561 -3.1241 C 0 0 0 0 0 0 -0.4027 -5.5458 -3.3606 C 0 0 0 0 0 0 -0.2593 -4.1392 -3.6744 N 0 0 0 0 0 0 -0.0855 -3.1450 -2.7108 C 0 0 0 0 0 0 0.0601 -1.8446 -3.0716 C 0 0 0 0 0 0 0.0328 -1.4150 -4.4728 C 0 0 0 0 0 0 0.1478 -0.2638 -4.8937 O 0 0 0 0 0 0 -0.1600 -2.4511 -5.3749 N 0 0 0 0 0 0 -0.1954 -2.2158 -6.3531 H 0 0 0 0 0 0 -0.3164 -3.7899 -5.0487 C 0 0 0 0 0 0 -0.4994 -4.6031 -5.9523 O 0 0 0 0 0 0 0.2900 -0.4930 -1.9436 S 0 0 0 0 0 0 1.8848 0.0652 -2.4298 C 0 0 0 0 0 0 3.0026 -0.6362 -2.3012 N 0 0 0 0 0 0 3.9791 0.2031 -2.8037 N 0 0 0 0 0 0 3.4718 1.3343 -3.2012 N 0 0 0 0 0 0 2.1387 1.2649 -2.9694 N 0 0 0 0 0 0 1.2720 2.3749 -3.3081 C 0 0 0 0 0 0 -0.0745 -3.5012 -1.3700 N 0 0 0 0 0 0 -2.3115 -5.3832 -2.3116 H 0 0 0 0 0 0 -2.4670 -5.7959 -4.0187 H 0 0 0 0 0 0 -1.9331 -7.0128 -2.8656 H 0 0 0 0 0 0 0.0572 -6.1249 -4.1639 H 0 0 0 0 0 0 0.2159 -5.7358 -2.4844 H 0 0 0 0 0 0 0.9813 2.3002 -4.3559 H 0 0 0 0 0 0 0.3766 2.3579 -2.6874 H 0 0 0 0 0 0 1.7949 3.3181 -3.1484 H 0 0 0 0 0 0 0.1206 -2.8236 -0.6462 H 0 0 0 0 0 0 -0.1540 -4.4615 -1.0713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC02339373 > -25.6612 > 9.009e-05 > 1 > ZINC02339373-1131 $$$$ ZINC02379093 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 0.0703 1.0049 0.2620 C 0 0 0 0 0 0 -1.0908 1.6222 -0.0060 C 0 0 0 0 0 0 -2.4385 0.9382 -0.0479 C 0 0 0 0 0 0 -3.3062 1.5062 0.9357 O 0 0 0 0 0 0 -4.5891 0.9281 0.9884 C 0 0 1 0 0 0 -4.4394 -0.1539 1.1033 H 0 0 0 0 0 0 -5.3835 1.4964 2.1811 C 0 0 2 0 0 0 -6.2874 0.8948 2.2945 H 0 0 0 0 0 0 -5.7637 2.9551 1.9062 C 0 0 1 0 0 0 -4.8536 3.5585 1.8918 H 0 0 0 0 0 0 -6.4672 3.0928 0.5532 C 0 0 1 0 0 0 -6.5726 4.1551 0.3277 H 0 0 0 0 0 0 -5.6299 2.4342 -0.5700 C 0 0 1 0 0 0 -4.6938 2.9844 -0.6817 H 0 0 0 0 0 0 -5.3335 1.0757 -0.1973 O 0 0 0 0 0 0 -6.3449 2.3886 -1.9288 C 0 0 0 0 0 0 -5.4567 1.9967 -2.9760 O 0 0 0 0 0 0 -7.7763 2.5429 0.6601 O 0 0 0 0 0 0 -6.6128 3.4237 2.9527 O 0 0 0 0 0 0 -4.6194 1.4203 3.3861 O 0 0 0 0 0 0 0.1102 -0.0543 0.4706 H 0 0 0 0 0 0 1.0003 1.5544 0.2770 H 0 0 0 0 0 0 -1.0950 2.6835 -0.2090 H 0 0 0 0 0 0 -2.8715 1.0662 -1.0413 H 0 0 0 0 0 0 -2.3229 -0.1315 0.1334 H 0 0 0 0 0 0 -7.1864 1.6956 -1.8856 H 0 0 0 0 0 0 -6.7559 3.3705 -2.1660 H 0 0 0 0 0 0 -5.9764 1.8348 -3.7752 H 0 0 0 0 0 0 -8.1076 2.8677 1.5163 H 0 0 0 0 0 0 -6.1424 3.2061 3.7754 H 0 0 0 0 0 0 -4.2050 0.5477 3.4266 H 0 0 0 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 20 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 19 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC02379093 > 5_R_15_4_7_6 > 7_S_20_5_9_8 > 9_R_19_7_11_10 > 11_R_18_9_13_12 > 13_S_15_11_16_14 > 18.9622 > 8.99284e-05 > 1 > 5_R_15_4_7_6 > 7_S_20_5_9_8 > 9_R_19_7_11_10 > 11_R_18_9_13_12 > 13_S_15_11_16_14 > 5_R_15_4_7_6 > 7_S_20_5_9_8 > 9_R_19_7_11_10 > 11_R_18_9_13_12 > 13_S_15_11_16_14 > ZINC02379093-1132 $$$$ ZINC02379568 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -4.2447 3.0036 1.4887 C 0 0 0 0 0 0 -3.1432 2.0660 1.7337 N 0 0 0 0 0 0 -2.8586 1.7156 3.1278 C 0 0 0 0 0 0 -2.6319 1.0047 0.4752 S 0 0 0 0 0 0 -3.4751 1.2476 -0.7026 O 0 0 0 0 0 0 -2.5337 -0.3399 1.0623 O 0 0 0 0 0 0 -0.9886 1.5814 0.1236 C 0 0 0 0 0 0 0.0907 0.7129 0.3573 C 0 0 0 0 0 0 1.4017 1.1360 0.1018 C 0 0 0 0 0 0 1.6656 2.4321 -0.3926 C 0 0 0 0 0 0 0.5767 3.2972 -0.6189 C 0 0 0 0 0 0 -0.7693 2.8677 -0.3591 C 0 0 0 0 0 0 -1.6186 3.8619 -0.6469 N 0 0 0 0 0 0 -0.7963 4.9071 -1.0754 O 0 0 0 0 0 0 0.5583 4.5643 -1.0545 N 0 0 0 0 0 0 2.9601 2.8116 -0.6008 N 0 0 0 0 0 0 3.3591 3.6194 -1.7538 C 0 0 0 0 0 0 4.0347 2.5356 0.3659 C 0 0 0 0 0 0 3.8108 3.0852 1.7849 C 0 0 0 0 0 0 2.8820 2.6651 2.4768 O 0 0 0 0 0 0 4.6744 4.0079 2.2270 N 0 0 0 0 0 0 4.5469 4.5378 3.5093 N 0 0 0 0 0 0 -5.1980 2.4753 1.5193 H 0 0 0 0 0 0 -4.2548 3.8018 2.2305 H 0 0 0 0 0 0 -4.1433 3.4608 0.5035 H 0 0 0 0 0 0 -1.8599 1.2845 3.2099 H 0 0 0 0 0 0 -2.9051 2.5941 3.7713 H 0 0 0 0 0 0 -3.5781 0.9759 3.4807 H 0 0 0 0 0 0 -0.0918 -0.2821 0.7399 H 0 0 0 0 0 0 2.2112 0.4481 0.2969 H 0 0 0 0 0 0 2.6469 3.5287 -2.5756 H 0 0 0 0 0 0 3.4255 4.6735 -1.4800 H 0 0 0 0 0 0 4.3280 3.3073 -2.1460 H 0 0 0 0 0 0 4.1883 1.4596 0.4457 H 0 0 0 0 0 0 4.9856 2.9201 -0.0058 H 0 0 0 0 0 0 5.4219 4.3400 1.6355 H 0 0 0 0 0 0 3.9725 5.3776 3.4632 H 0 0 0 0 0 0 4.0296 3.8590 4.0696 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC02379568 > 8.48624 > 0.000136916 > 1 > ZINC02379568-1133 $$$$ ZINC02379569 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.7064 2.1227 1.4490 C 0 0 0 0 0 0 -3.4997 1.2873 1.4921 N 0 0 0 0 0 0 -3.3474 0.4205 2.6645 C 0 0 0 0 0 0 -2.7543 0.8217 0.0086 S 0 0 0 0 0 0 -3.5289 1.3924 -1.1003 O 0 0 0 0 0 0 -2.4996 -0.6242 0.0856 O 0 0 0 0 0 0 -1.1852 1.6545 0.0672 C 0 0 0 0 0 0 -0.0108 0.8789 0.0032 C 0 0 0 0 0 0 1.2517 1.4937 0.0227 C 0 0 0 0 0 0 1.3536 2.8983 0.1090 C 0 0 0 0 0 0 0.1774 3.6587 0.1793 C 0 0 0 0 0 0 -1.1160 3.0418 0.1570 C 0 0 0 0 0 0 -2.0512 3.9956 0.2336 N 0 0 0 0 0 0 -1.3263 5.1920 0.3033 O 0 0 0 0 0 0 0.0574 4.9858 0.2699 N 0 0 0 0 0 0 2.5494 3.5378 0.1229 N 0 0 0 0 0 0 3.8779 2.9717 -0.0192 C 0 0 0 0 0 0 4.9536 4.0698 -0.0452 C 0 0 0 0 0 0 6.3554 2.9847 -1.0696 H 0 0 0 0 0 0 6.9847 4.2444 -0.2161 H 0 0 0 0 0 0 -5.5655 1.5233 1.1454 H 0 0 0 0 0 0 -4.9113 2.5698 2.4216 H 0 0 0 0 0 0 -4.5873 2.9303 0.7255 H 0 0 0 0 0 0 -2.3210 0.0597 2.7364 H 0 0 0 0 0 0 -3.5886 0.9563 3.5828 H 0 0 0 0 0 0 -4.0059 -0.4447 2.5760 H 0 0 0 0 0 0 -0.0896 -0.1981 -0.0711 H 0 0 0 0 0 0 2.1296 0.8670 -0.0320 H 0 0 0 0 0 0 2.4470 4.5496 0.1976 H 0 0 0 0 0 0 4.0518 2.2833 0.8105 H 0 0 0 0 0 0 3.9081 2.3852 -0.9398 H 0 0 0 0 0 0 4.7654 4.7624 -0.8682 H 0 0 0 0 0 0 4.9200 4.6531 0.8772 H 0 0 0 0 0 0 6.3021 3.4994 -0.2018 N 0 3 0 0 0 0 6.5027 2.8803 0.5709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 34 1 0 0 0 20 34 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC02379569 > 13.7183 > 8.35904e-05 > 1 > ZINC02379569-1134 $$$$ ZINC02380004 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.0927 3.0935 -4.1347 C 0 0 0 0 0 0 4.5032 2.9214 -3.5770 C 0 0 0 0 0 0 4.3172 2.0684 -2.3145 C 0 0 0 0 0 0 2.2255 3.1004 -2.8786 C 0 0 0 0 0 0 2.6077 2.3718 -0.5102 C 0 0 0 0 0 0 1.1436 2.2633 -0.1507 C 0 0 0 0 0 0 0.2275 1.2677 -0.3942 C 0 0 0 0 0 0 -0.9934 1.6375 0.1617 N 0 0 0 0 0 0 -0.8697 2.7805 0.7510 N 0 0 0 0 0 0 0.4105 3.1956 0.5873 N 0 0 0 0 0 0 0.8299 4.4208 1.1709 C 0 0 0 0 0 0 0.0022 5.5804 1.3208 C 0 0 0 0 0 0 0.6849 6.5531 1.8605 N 0 0 0 0 0 0 1.9647 6.0183 2.0746 O 0 0 0 0 0 0 2.0285 4.6883 1.6289 N 0 0 0 0 0 0 -1.3323 5.7666 0.9339 N 0 0 0 0 0 0 0.4558 0.0022 -1.1541 C 0 0 0 0 0 0 1.4911 -0.1783 -1.8042 O 0 0 0 0 0 0 -0.5366 -0.8893 -1.0720 N 0 0 0 0 0 0 -0.4781 -2.1063 -1.7549 N 0 0 0 0 0 0 2.9804 3.9985 -4.7345 H 0 0 0 0 0 0 2.8335 2.2424 -4.7677 H 0 0 0 0 0 0 4.9132 3.8969 -3.3082 H 0 0 0 0 0 0 5.1880 2.4683 -4.2963 H 0 0 0 0 0 0 4.9736 2.4156 -1.5140 H 0 0 0 0 0 0 4.5682 1.0245 -2.5117 H 0 0 0 0 0 0 1.1907 2.8211 -3.0850 H 0 0 0 0 0 0 2.2209 4.1025 -2.4447 H 0 0 0 0 0 0 3.0237 3.3412 -0.2433 H 0 0 0 0 0 0 3.1640 1.6331 0.0698 H 0 0 0 0 0 0 -1.9368 4.9831 0.7326 H 0 0 0 0 0 0 -1.7979 6.6151 1.2277 H 0 0 0 0 0 0 -1.3674 -0.6560 -0.5390 H 0 0 0 0 0 0 0.3803 -2.1368 -2.3057 H 0 0 0 0 0 0 -0.4572 -2.8781 -1.0893 H 0 0 0 0 0 0 2.8805 2.1492 -1.9522 N 0 3 0 0 0 0 2.4960 1.2256 -2.1592 H 0 0 0 0 0 0 1 4 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 36 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 36 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC02380004 > 56.3027 > 6.20013e-05 > 1 > ZINC02380004-1135 $$$$ ZINC02380207 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.2531 -5.2401 -3.7894 C 0 0 0 0 0 0 2.2420 -5.4756 -2.3594 N 0 0 0 0 0 0 2.9379 -6.3722 -1.6438 C 0 0 0 0 0 0 2.7065 -6.3446 -0.3328 N 0 0 0 0 0 0 1.7750 -5.3403 -0.1675 N 0 0 0 0 0 0 1.5341 -4.8591 -1.3937 C 0 0 0 0 0 0 0.4100 -3.5516 -1.7671 S 0 0 0 0 0 0 -0.2096 -3.2110 -0.0954 C 0 0 0 0 0 0 -1.2535 -2.1360 -0.1702 C 0 0 0 0 0 0 -1.1535 -0.7666 -0.1454 C 0 0 0 0 0 0 -2.4430 -0.2349 -0.2393 N 0 0 0 0 0 0 -3.3008 -1.1955 -0.3404 N 0 0 0 0 0 0 -2.6194 -2.3654 -0.2971 N 0 0 0 0 0 0 -3.3177 -3.5964 -0.4034 C 0 0 0 0 0 0 -4.6302 -3.8266 0.1212 C 0 0 0 0 0 0 -5.0139 -5.0489 -0.1333 N 0 0 0 0 0 0 -3.9380 -5.6216 -0.8291 O 0 0 0 0 0 0 -2.8937 -4.6950 -0.9814 N 0 0 0 0 0 0 -5.4600 -2.9502 0.8374 N 0 0 0 0 0 0 0.0768 0.0238 -0.0401 C 0 0 0 0 0 0 1.2100 -0.4484 0.0708 O 0 0 0 0 0 0 -0.1519 1.3496 -0.0732 O 0 0 0 0 0 0 0.9379 2.2492 0.0157 C 0 0 0 0 0 0 2.5609 -4.2131 -3.9887 H 0 0 0 0 0 0 2.9473 -5.9226 -4.2801 H 0 0 0 0 0 0 1.2525 -5.3967 -4.1937 H 0 0 0 0 0 0 3.6342 -7.0670 -2.0907 H 0 0 0 0 0 0 0.6184 -2.9072 0.5454 H 0 0 0 0 0 0 -0.6148 -4.1224 0.3445 H 0 0 0 0 0 0 -5.2006 -1.9886 1.0059 H 0 0 0 0 0 0 -6.3826 -3.2421 1.1225 H 0 0 0 0 0 0 0.5758 3.2762 -0.0275 H 0 0 0 0 0 0 1.4760 2.1163 0.9552 H 0 0 0 0 0 0 1.6348 2.0979 -0.8096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC02380207 > 12.6351 > 8.54737e-05 > 1 > ZINC02380207-1136 $$$$ ZINC02381478 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.4325 -2.5023 2.9910 C 0 0 0 0 0 0 2.1702 -2.0762 3.1525 C 0 0 0 0 0 0 1.7562 -0.9418 4.0662 C 0 0 0 0 0 0 1.2095 0.1229 3.2984 O 0 0 0 0 0 0 0.8004 1.2151 3.9756 C 0 0 0 0 0 0 0.6619 1.2401 5.2726 N 0 0 0 0 0 0 0.2126 2.5321 5.5218 C 0 0 0 0 0 0 -0.1263 3.1819 6.7572 C 0 0 0 0 0 0 -0.0954 2.7402 7.9038 O 0 0 0 0 0 0 -0.5462 4.4986 6.5705 N 0 0 0 0 0 0 -0.7814 4.9618 7.4315 H 0 0 0 0 0 0 -0.6345 5.1207 5.3339 C 0 0 0 0 0 0 -0.3310 4.5306 4.1963 N 0 0 0 0 0 0 0.0950 3.2347 4.3375 C 0 0 0 0 0 0 0.4821 2.3816 3.3217 N 0 0 0 0 0 0 0.5244 2.7233 1.8653 C 0 0 2 0 0 0 0.5362 3.8132 1.8181 H 0 0 0 0 0 0 -0.6588 2.0892 1.1282 C 0 0 0 0 0 0 -0.0265 0.8787 0.4701 C 0 0 2 0 0 0 -0.0050 0.0361 1.1609 H 0 0 0 0 0 0 1.3940 1.3844 0.1868 C 0 0 1 0 0 0 1.3848 2.0157 -0.7041 H 0 0 0 0 0 0 1.6933 2.1917 1.3233 O 0 0 0 0 0 0 2.4441 0.2691 0.0644 C 0 0 0 0 0 0 3.6177 0.7625 -0.5561 O 0 0 0 0 0 0 -0.7355 0.5206 -0.7034 O 0 0 0 0 0 0 -1.0497 6.3874 5.2839 N 0 0 0 0 0 0 3.6643 -3.3194 2.3235 H 0 0 0 0 0 0 4.2526 -2.0415 3.5233 H 0 0 0 0 0 0 1.3724 -2.5564 2.6047 H 0 0 0 0 0 0 2.6178 -0.5892 4.6364 H 0 0 0 0 0 0 1.0201 -1.3260 4.7745 H 0 0 0 0 0 0 -1.0059 2.8031 0.3798 H 0 0 0 0 0 0 -1.4837 1.8551 1.8020 H 0 0 0 0 0 0 2.6799 -0.1493 1.0428 H 0 0 0 0 0 0 2.0523 -0.5423 -0.5504 H 0 0 0 0 0 0 4.2911 0.1024 -0.4986 H 0 0 0 0 0 0 -1.5819 0.1759 -0.4598 H 0 0 0 0 0 0 -1.2934 6.9181 6.1049 H 0 0 0 0 0 0 -1.0961 6.8255 4.3749 H 0 0 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 5 15 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 14 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 27 39 1 0 0 0 27 40 1 0 0 0 M END > ZINC02381478 > 16_S_23_15_18_17 > 19_R_26_21_18_20 > 21_S_23_19_24_22 > 1.28084 > 0.000129837 > 1 > 16_S_23_15_18_17 > 19_R_26_21_18_20 > 21_S_23_19_24_22 > 16_S_23_15_18_17 > 19_R_26_21_18_20 > 21_S_23_19_24_22 > ZINC02381478-1137 $$$$ ZINC02381502 3D Structure written by MMmdl. 30 33 0 0 1 0 999 V2000 -3.0845 3.1716 -0.0855 C 0 0 0 0 0 0 -2.6820 4.4436 0.0270 N 0 0 0 0 0 0 -1.3633 4.7210 0.0991 C 0 0 0 0 0 0 -0.4370 3.6521 0.0530 C 0 0 0 0 0 0 -1.0139 2.3605 -0.0605 C 0 0 0 0 0 0 -2.3380 2.0622 -0.1437 N 0 0 0 0 0 0 0.0494 1.4991 -0.0925 N 0 0 0 0 0 0 1.1801 2.2714 -0.0152 C 0 0 0 0 0 0 0.9517 3.5577 0.0855 N 0 0 0 0 0 0 2.4940 1.5553 0.0184 C 0 0 2 0 0 0 3.1218 1.9493 -0.7820 H 0 0 0 0 0 0 2.3242 0.0103 -0.1391 C 0 0 2 0 0 0 3.2163 -0.5096 0.2121 H 0 0 0 0 0 0 1.9415 -0.4790 -1.5566 C 0 0 1 0 0 0 2.2360 -1.5243 -1.6607 H 0 0 0 0 0 0 0.4064 -0.3856 -1.6199 C 0 0 1 0 0 0 -0.0295 -1.3615 -1.8403 H 0 0 0 0 0 0 0.0503 0.0119 -0.1741 C 0 0 1 0 0 0 -0.9202 -0.3207 0.2004 H 0 0 0 0 0 0 1.1515 -0.3948 0.5767 O 0 0 0 0 0 0 0.0069 0.5792 -2.5940 O 0 0 0 0 0 0 2.4948 0.2599 -2.6296 O 0 0 0 0 0 0 3.1559 1.8339 1.2314 O 0 0 0 0 0 0 -0.9944 5.9999 0.2031 N 0 0 0 0 0 0 -4.1552 3.0245 -0.1379 H 0 0 0 0 0 0 -0.3676 1.3040 -2.1027 H 0 0 0 0 0 0 1.7214 0.5593 -3.1105 H 0 0 0 0 0 0 2.9752 2.7449 1.4173 H 0 0 0 0 0 0 -0.0099 6.2159 0.2542 H 0 0 0 0 0 0 -1.6989 6.7187 0.2337 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 18 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 22 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 21 26 1 0 0 0 22 27 1 0 0 0 23 28 1 0 0 0 24 29 1 0 0 0 24 30 1 0 0 0 M END > ZINC02381502 > 10_R_23_12_8_11 > 12_R_20_14_10_13 > 14_S_22_16_12_15 > 16_S_21_18_14_17 > 18_R_20_7_16_19 > 9.65492 > 0.000172768 > 1 > 10_R_23_12_8_11 > 12_R_20_14_10_13 > 14_S_22_16_12_15 > 16_S_21_18_14_17 > 18_R_20_7_16_19 > 10_R_23_12_8_11 > 12_R_20_14_10_13 > 14_S_22_16_12_15 > 16_S_21_18_14_17 > 18_R_20_7_16_19 > ZINC02381502-1138 $$$$ ZINC02381503 3D Structure written by MMmdl. 29 32 0 0 1 0 999 V2000 0.6719 2.3252 6.2192 C 0 0 0 0 0 0 -0.5817 2.7219 6.4713 N 0 0 0 0 0 0 -1.3599 3.1470 5.4541 C 0 0 0 0 0 0 -0.8282 3.1607 4.1428 C 0 0 0 0 0 0 0.5143 2.7125 4.0322 C 0 0 0 0 0 0 1.3141 2.2789 5.0464 N 0 0 0 0 0 0 0.8104 2.8144 2.6984 N 0 0 0 0 0 0 -0.3231 3.2772 2.0826 C 0 0 0 0 0 0 -1.3239 3.5222 2.8928 N 0 0 0 0 0 0 -0.2451 3.5135 0.6084 C 0 0 2 0 0 0 -1.0517 2.9561 0.1309 H 0 0 0 0 0 0 1.1348 3.0771 0.0191 C 0 0 2 0 0 0 1.2973 3.5419 -0.9541 H 0 0 0 0 0 0 1.3658 1.5488 -0.0687 C 0 0 1 0 0 0 2.1396 1.3705 -0.8169 H 0 0 0 0 0 0 1.9193 1.1486 1.3037 C 0 0 0 0 0 0 2.0817 2.5005 2.0017 C 0 0 1 0 0 0 2.8707 2.5710 2.7530 H 0 0 0 0 0 0 2.1685 3.4161 0.9526 O 0 0 0 0 0 0 0.2233 0.7895 -0.4276 O 0 0 0 0 0 0 -0.4734 4.8775 0.3312 O 0 0 0 0 0 0 -2.6058 3.5357 5.7368 N 0 0 0 0 0 0 1.2398 1.9996 7.0801 H 0 0 0 0 0 0 1.2674 0.4933 1.8839 H 0 0 0 0 0 0 2.8977 0.6773 1.2088 H 0 0 0 0 0 0 0.4782 -0.1117 -0.5646 H 0 0 0 0 0 0 -1.1011 5.1609 0.9814 H 0 0 0 0 0 0 -3.1928 3.8518 4.9793 H 0 0 0 0 0 0 -2.9302 3.5096 6.6893 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 21 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 22 29 1 0 0 0 M END > ZINC02381503 > 10_R_21_12_8_11 > 12_S_19_10_14_13 > 14_R_20_12_16_15 > 17_R_19_7_16_18 > 14.881 > 0.000100655 > 1 > 10_R_21_12_8_11 > 12_S_19_10_14_13 > 14_R_20_12_16_15 > 17_R_19_7_16_18 > 10_R_21_12_8_11 > 12_S_19_10_14_13 > 14_R_20_12_16_15 > 17_R_19_7_16_18 > ZINC02381503-1139 $$$$ ZINC02381521 3D Structure written by MMmdl. 28 31 0 0 1 0 999 V2000 4.1419 5.2902 0.1859 C 0 0 0 0 0 0 5.0723 4.3358 0.0581 N 0 0 0 0 0 0 4.6873 3.0498 -0.0814 C 0 0 0 0 0 0 3.3061 2.7433 -0.0874 C 0 0 0 0 0 0 2.4403 3.8609 0.0562 C 0 0 0 0 0 0 2.8102 5.1638 0.2034 N 0 0 0 0 0 0 1.1771 3.3343 0.0201 N 0 0 0 0 0 0 1.3280 1.9797 -0.1313 C 0 0 0 0 0 0 2.5710 1.5651 -0.1974 N 0 0 0 0 0 0 0.0691 1.1798 -0.1761 C 0 0 0 0 0 0 0.0007 -0.0432 -0.3009 O 0 0 0 0 0 0 -1.2232 2.0309 -0.0394 C 0 0 2 0 0 0 -2.0296 1.4163 0.3603 H 0 0 0 0 0 0 -1.6479 2.8032 -1.3111 C 0 0 1 0 0 0 -2.6818 3.1194 -1.1624 H 0 0 0 0 0 0 -0.7664 4.0637 -1.3285 C 0 0 1 0 0 0 -1.3711 4.9642 -1.4453 H 0 0 0 0 0 0 -0.1315 4.0346 0.0847 C 0 0 1 0 0 0 0.0615 5.0034 0.5501 H 0 0 0 0 0 0 -0.9604 3.1619 0.8070 O 0 0 0 0 0 0 0.1319 3.9203 -2.4134 O 0 0 0 0 0 0 -1.5985 2.0876 -2.5496 O 0 0 0 0 0 0 5.6360 2.1183 -0.2044 N 0 0 0 0 0 0 4.5197 6.2982 0.2888 H 0 0 0 0 0 0 -0.2343 3.1904 -2.9121 H 0 0 0 0 0 0 -2.1612 1.3253 -2.4988 H 0 0 0 0 0 0 6.6048 2.3903 -0.2056 H 0 0 0 0 0 0 5.3469 1.1578 -0.3188 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 18 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 22 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 21 25 1 0 0 0 22 26 1 0 0 0 23 27 1 0 0 0 23 28 1 0 0 0 M END > ZINC02381521 > 12_S_20_10_14_13 > 14_R_22_12_16_15 > 16_S_21_18_14_17 > 18_R_20_7_16_19 > 36.9268 > 0.000137497 > 1 > 12_S_20_10_14_13 > 14_R_22_12_16_15 > 16_S_21_18_14_17 > 18_R_20_7_16_19 > 12_S_20_10_14_13 > 14_R_22_12_16_15 > 16_S_21_18_14_17 > 18_R_20_7_16_19 > ZINC02381521-1140 $$$$ ZINC02381527 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.4850 3.9391 -1.1968 C 0 0 0 0 0 0 3.3697 3.3439 -0.6570 C 0 0 0 0 0 0 2.9427 2.3254 -1.5012 N 0 0 0 0 0 0 3.8285 2.3072 -2.5610 C 0 0 0 0 0 0 4.7767 3.2727 -2.4197 C 0 0 0 0 0 0 5.8005 3.3889 -3.4823 C 0 0 0 0 0 0 6.6960 4.2297 -3.4444 O 0 0 0 0 0 0 5.6852 2.5149 -4.5008 N 0 0 0 0 0 0 6.3711 2.5786 -5.2327 H 0 0 0 0 0 0 4.7333 1.5616 -4.6256 C 0 0 0 0 0 0 4.6978 0.8069 -5.5898 O 0 0 0 0 0 0 3.8160 1.4806 -3.6366 N 0 0 0 0 0 0 3.1069 0.7674 -3.7130 H 0 0 0 0 0 0 1.7587 1.4392 -1.2987 C 0 0 2 0 0 0 2.0959 0.4216 -1.5068 H 0 0 0 0 0 0 0.5904 1.9020 -2.1504 C 0 0 0 0 0 0 -0.5783 1.2975 -1.3892 C 0 0 2 0 0 0 -1.4422 1.9636 -1.4068 H 0 0 0 0 0 0 -0.0317 1.0824 0.0468 C 0 0 1 0 0 0 -0.0171 0.0172 0.2877 H 0 0 0 0 0 0 1.3072 1.5737 0.0033 O 0 0 0 0 0 0 -0.8032 1.8669 1.1235 C 0 0 0 0 0 0 -0.4973 1.3712 2.4136 O 0 0 0 0 0 0 -0.9304 0.0627 -1.9874 O 0 0 0 0 0 0 5.0367 4.7608 -0.7632 H 0 0 0 0 0 0 2.8338 3.5479 0.2597 H 0 0 0 0 0 0 0.5427 2.9918 -2.1193 H 0 0 0 0 0 0 0.6939 1.5759 -3.1856 H 0 0 0 0 0 0 -0.5792 2.9325 1.0605 H 0 0 0 0 0 0 -1.8769 1.7497 0.9717 H 0 0 0 0 0 0 -0.8921 1.9318 3.0637 H 0 0 0 0 0 0 -1.3784 0.2268 -2.8041 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 M END > ZINC02381527 > 14_S_21_3_16_15 > 17_R_24_19_16_18 > 19_S_21_17_22_20 > 7.94366 > 0.000145326 > 1 > 14_S_21_3_16_15 > 17_R_24_19_16_18 > 19_S_21_17_22_20 > 14_S_21_3_16_15 > 17_R_24_19_16_18 > 19_S_21_17_22_20 > ZINC02381527-1141 $$$$ ZINC02381542 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 6.6548 4.8666 -0.1161 C 0 0 0 0 0 0 5.5318 4.0076 -0.0225 O 0 0 0 0 0 0 4.3011 4.5326 -0.0735 C 0 0 0 0 0 0 4.0628 5.7347 -0.2032 O 0 0 0 0 0 0 3.2706 3.4898 0.0410 C 0 0 0 0 0 0 1.9566 3.8040 0.0269 C 0 0 0 0 0 0 0.8022 2.9047 0.1219 C 0 0 0 0 0 0 -0.4489 3.4373 0.1496 C 0 0 0 0 0 0 -1.6152 2.6864 0.2279 N 0 0 0 0 0 0 -1.5251 1.2877 0.2928 C 0 0 0 0 0 0 -2.5138 0.5646 0.3647 O 0 0 0 0 0 0 -0.2574 0.7351 0.2578 N 0 0 0 0 0 0 -0.1912 -0.2685 0.3012 H 0 0 0 0 0 0 0.9396 1.4366 0.1714 C 0 0 0 0 0 0 1.9810 0.7847 0.1384 O 0 0 0 0 0 0 -2.9934 3.3126 0.2787 C 0 0 2 0 0 0 -3.5272 2.8040 1.0860 H 0 0 0 0 0 0 -3.6802 3.2050 -1.0884 C 0 0 0 0 0 0 -3.3718 4.5551 -1.6973 C 0 0 2 0 0 0 -2.3584 4.5583 -2.1029 H 0 0 0 0 0 0 -3.4578 5.4635 -0.4662 C 0 0 1 0 0 0 -4.5056 5.6397 -0.2140 H 0 0 0 0 0 0 -2.8617 4.6745 0.5631 O 0 0 0 0 0 0 -2.6991 6.7915 -0.6191 C 0 0 0 0 0 0 -3.0513 7.6773 0.4270 O 0 0 0 0 0 0 -4.3107 4.8897 -2.7037 O 0 0 0 0 0 0 6.6575 5.5924 0.6981 H 0 0 0 0 0 0 7.5743 4.2845 -0.0573 H 0 0 0 0 0 0 6.6527 5.4069 -1.0637 H 0 0 0 0 0 0 3.6253 2.4761 0.1362 H 0 0 0 0 0 0 1.7238 4.8553 -0.0686 H 0 0 0 0 0 0 -0.5309 4.5129 0.1115 H 0 0 0 0 0 0 -3.3232 2.3564 -1.6721 H 0 0 0 0 0 0 -4.7515 3.0883 -0.9178 H 0 0 0 0 0 0 -1.6211 6.6304 -0.6360 H 0 0 0 0 0 0 -2.9719 7.2608 -1.5656 H 0 0 0 0 0 0 -2.5708 8.4846 0.3235 H 0 0 0 0 0 0 -4.2248 4.2828 -3.4246 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 M END > ZINC02381542 > 16_S_23_9_18_17 > 19_R_26_21_18_20 > 21_S_23_19_24_22 > -5.23814 > 9.38753e-05 > 1 > 16_S_23_9_18_17 > 19_R_26_21_18_20 > 21_S_23_19_24_22 > 16_S_23_9_18_17 > 19_R_26_21_18_20 > 21_S_23_19_24_22 > ZINC02381542-1142 $$$$ ZINC02381551 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.5381 4.9508 0.2301 C 0 0 0 0 0 0 5.9904 5.4093 0.0256 C 0 0 0 0 0 0 6.1329 5.8234 -1.3391 O 0 0 0 0 0 0 5.9670 4.7618 -2.2889 N 0 0 0 0 0 0 4.9762 3.9668 -2.0329 C 0 0 0 0 0 0 4.1537 3.9505 -0.8395 C 0 0 0 0 0 0 3.1540 3.0542 -0.7263 C 0 0 0 0 0 0 2.8830 2.1426 -1.7299 N 0 0 0 0 0 0 3.6659 2.1099 -2.9086 C 0 0 0 0 0 0 3.4425 1.3169 -3.8175 O 0 0 0 0 0 0 4.6649 3.0045 -2.9890 N 0 0 0 0 0 0 1.7655 1.1357 -1.5937 C 0 0 2 0 0 0 2.1624 0.1916 -1.9771 H 0 0 0 0 0 0 0.5048 1.6110 -2.3285 C 0 0 0 0 0 0 -0.3818 2.0639 -1.1864 C 0 0 2 0 0 0 -0.1259 3.0857 -0.9013 H 0 0 0 0 0 0 0.0191 1.0870 -0.0759 C 0 0 1 0 0 0 -0.4201 0.1055 -0.2670 H 0 0 0 0 0 0 1.4332 1.0131 -0.2402 O 0 0 0 0 0 0 -0.3242 1.5829 1.3383 C 0 0 0 0 0 0 -0.1797 0.5369 2.2819 O 0 0 0 0 0 0 -1.7496 1.9792 -1.5382 O 0 0 0 0 0 0 3.8657 5.8062 0.1601 H 0 0 0 0 0 0 4.4119 4.5142 1.2210 H 0 0 0 0 0 0 6.7037 4.6162 0.2601 H 0 0 0 0 0 0 6.2205 6.2490 0.6827 H 0 0 0 0 0 0 2.5643 3.0459 0.1777 H 0 0 0 0 0 0 5.2171 2.9754 -3.8293 H 0 0 0 0 0 0 0.7162 2.3868 -3.0651 H 0 0 0 0 0 0 0.0746 0.7495 -2.8421 H 0 0 0 0 0 0 0.2978 2.4345 1.6149 H 0 0 0 0 0 0 -1.3625 1.9172 1.3626 H 0 0 0 0 0 0 -0.4301 0.8544 3.1356 H 0 0 0 0 0 0 -1.9095 2.5274 -2.2920 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC02381551 > 12_S_19_8_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 27.9315 > 8.39187e-05 > 1 > 12_S_19_8_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 12_S_19_8_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > ZINC02381551-1143 $$$$ ZINC02384685 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 2.2868 1.3252 0.9097 C 0 0 0 0 0 0 1.2379 2.0852 0.0837 C 0 0 0 0 0 0 0.0351 1.2683 -0.1204 N 0 0 0 0 0 0 0.1130 -0.0586 -0.4054 C 0 0 0 0 0 0 -0.8167 -0.7045 -0.8830 O 0 0 0 0 0 0 1.2713 -0.6754 -0.1076 N 0 0 0 0 0 0 2.3457 -0.1432 0.4897 C 0 0 0 0 0 0 3.3561 -0.8049 0.7081 O 0 0 0 0 0 0 -1.2477 1.9822 -0.0952 C 0 0 0 0 0 0 -1.7334 2.2274 1.3515 C 0 0 1 0 0 0 -0.9840 2.7875 1.9122 H 0 0 0 0 0 0 -3.0910 2.9787 1.4188 C 0 0 1 0 0 0 -3.8520 2.3962 0.8955 H 0 0 0 0 0 0 -3.5780 3.2967 2.8587 C 0 0 1 0 0 0 -2.8584 3.9377 3.3712 H 0 0 0 0 0 0 -4.9738 3.9452 2.9082 C 0 0 0 0 0 0 -5.4218 3.9553 4.2592 O 0 0 0 0 0 0 -3.7380 2.1285 3.6313 O 0 0 0 0 0 0 -2.9464 4.2158 0.7488 O 0 0 0 0 0 0 -1.8812 0.9698 1.9711 O 0 0 0 0 0 0 2.0260 1.3555 1.9682 H 0 0 0 0 0 0 3.2714 1.7830 0.8085 H 0 0 0 0 0 0 1.6499 2.3359 -0.8950 H 0 0 0 0 0 0 0.9976 3.0289 0.5728 H 0 0 0 0 0 0 1.3178 -1.6538 -0.3328 H 0 0 0 0 0 0 -1.1257 2.9290 -0.6219 H 0 0 0 0 0 0 -2.0174 1.4451 -0.6532 H 0 0 0 0 0 0 -4.9411 4.9617 2.5123 H 0 0 0 0 0 0 -5.6834 3.3847 2.2965 H 0 0 0 0 0 0 -6.2654 4.3860 4.2944 H 0 0 0 0 0 0 -4.3765 2.4056 4.2898 H 0 0 0 0 0 0 -2.1956 4.6654 1.1062 H 0 0 0 0 0 0 -2.4946 1.0937 2.6989 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC02384685 > 10_S_20_12_9_11 > 12_S_19_14_10_13 > 14_R_18_12_16_15 > -16.9048 > 7.88732e-05 > 1 > 10_S_20_12_9_11 > 12_S_19_14_10_13 > 14_R_18_12_16_15 > 10_S_20_12_9_11 > 12_S_19_14_10_13 > 14_R_18_12_16_15 > ZINC02384685-1144 $$$$ ZINC02384871 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.0541 5.7013 4.8162 C 0 0 0 0 0 0 -0.6011 5.0369 3.6598 C 0 0 0 0 0 0 0.0263 5.7596 2.6134 C 0 0 0 0 0 0 0.1821 7.1556 2.7567 C 0 0 0 0 0 0 -0.2701 7.8165 3.9134 C 0 0 0 0 0 0 -0.8936 7.0981 4.9569 C 0 0 0 0 0 0 -1.3687 7.7949 6.1686 N 0 3 0 0 0 0 -1.8982 7.1264 7.0500 O 0 0 0 0 0 0 -1.2087 9.0091 6.2369 O 0 5 0 0 0 0 0.9467 8.0732 1.5091 Cl 0 0 0 0 0 0 0.4916 5.1923 1.4436 O 0 0 0 0 0 0 0.5946 3.8068 1.3672 C 0 0 2 0 0 0 1.1451 3.4224 2.2303 H 0 0 0 0 0 0 1.3297 3.4973 0.0447 C 0 0 2 0 0 0 0.7777 3.9529 -0.7801 H 0 0 0 0 0 0 1.3990 1.9728 -0.1004 C 0 0 1 0 0 0 1.9951 1.5525 0.7133 H 0 0 0 0 0 0 -0.0123 1.3865 -0.0790 C 0 0 2 0 0 0 -0.5911 1.7538 -0.9286 H 0 0 0 0 0 0 -0.6845 1.7992 1.2490 C 0 0 1 0 0 0 -0.1232 1.3893 2.0916 H 0 0 0 0 0 0 -0.6750 3.2269 1.2959 O 0 0 0 0 0 0 -2.1515 1.3568 1.3505 C 0 0 0 0 0 0 -2.6043 1.5229 2.6840 O 0 0 0 0 0 0 0.1617 -0.0064 -0.2003 O 0 0 0 0 0 0 2.0255 1.6604 -1.3286 O 0 0 0 0 0 0 2.6668 3.9616 0.0587 O 0 0 0 0 0 0 -1.5352 5.1302 5.5980 H 0 0 0 0 0 0 -0.7663 3.9711 3.5963 H 0 0 0 0 0 0 -0.1355 8.8852 3.9956 H 0 0 0 0 0 0 -2.7795 1.9184 0.6577 H 0 0 0 0 0 0 -2.2411 0.3014 1.0878 H 0 0 0 0 0 0 -3.5051 1.2398 2.7341 H 0 0 0 0 0 0 0.8417 -0.1016 -0.8609 H 0 0 0 0 0 0 2.7713 2.2504 -1.3721 H 0 0 0 0 0 0 2.6313 4.8928 0.2388 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 26 35 1 0 0 0 27 36 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC02384871 > 12_R_11_22_14_13 > 14_S_27_12_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 33.7689 > 0.000112779 > 1 > 12_R_11_22_14_13 > 14_S_27_12_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 12_R_11_22_14_13 > 14_S_27_12_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > ZINC02384871-1145 $$$$ ZINC02385416 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.2424 0.8049 1.2764 C 0 0 0 0 0 0 2.3432 0.7367 0.0274 C 0 0 0 0 0 0 1.3475 -0.4273 0.1589 C 0 0 0 0 0 0 1.6546 -1.5902 0.4259 O 0 0 0 0 0 0 0.0021 0.0223 -0.0353 N 0 0 0 0 0 0 -0.0845 1.6977 -0.3803 S 0 0 0 0 0 0 -0.3540 1.8302 -1.8174 O 0 0 0 0 0 0 -0.8699 2.3524 0.6737 O 0 0 0 0 0 0 1.5739 1.9828 -0.0824 N 0 0 1 0 0 0 -1.0569 -0.8167 -0.0163 C 0 0 0 0 0 0 -2.1457 -0.5624 0.8507 C 0 0 0 0 0 0 -3.2639 -1.4199 0.8658 C 0 0 0 0 0 0 -3.3028 -2.5313 0.0045 C 0 0 0 0 0 0 -2.2325 -2.7954 -0.8700 C 0 0 0 0 0 0 -1.1155 -1.9362 -0.8833 C 0 0 0 0 0 0 -4.7194 -3.6260 0.0524 S 0 0 0 0 0 0 -5.9439 -2.8547 -0.1935 O 0 0 0 0 0 0 -4.4067 -4.8357 -0.7191 O 0 0 0 0 0 0 -4.7652 -4.1074 1.6810 N 0 0 0 0 0 0 3.1893 0.5545 -1.2459 C 0 0 0 0 0 0 3.8434 -0.1007 1.3774 H 0 0 0 0 0 0 3.9329 1.6475 1.2272 H 0 0 0 0 0 0 2.6568 0.9050 2.1916 H 0 0 0 0 0 0 1.6424 2.5547 0.7564 H 0 0 0 0 0 0 -2.1319 0.2896 1.5157 H 0 0 0 0 0 0 -4.0966 -1.2334 1.5286 H 0 0 0 0 0 0 -2.2741 -3.6516 -1.5276 H 0 0 0 0 0 0 -0.3025 -2.1446 -1.5642 H 0 0 0 0 0 0 -4.0297 -4.7928 1.8365 H 0 0 0 0 0 0 -5.6792 -4.5170 1.8611 H 0 0 0 0 0 0 2.5622 0.5067 -2.1380 H 0 0 0 0 0 0 3.8872 1.3811 -1.3819 H 0 0 0 0 0 0 3.7728 -0.3668 -1.2073 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC02385416 > -32.8045 > 7.74874e-05 > 1 > 9_S_6_2_24 > 9_S_6_2_24 > ZINC02385416-1146 $$$$ ZINC02387113 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 2.2951 2.0206 3.3434 C 0 0 0 0 0 0 2.3580 1.6569 1.8679 C 0 0 0 0 0 0 3.1840 0.8451 1.4633 O 0 0 0 0 0 0 1.4889 2.2671 1.0615 N 0 0 0 0 0 0 1.3173 1.9418 -0.3506 C 0 0 2 0 0 0 2.1964 1.4559 -0.7768 H 0 0 0 0 0 0 0.8960 3.1932 -1.1309 C 0 0 1 0 0 0 1.1725 3.0405 -2.1757 H 0 0 0 0 0 0 -0.6404 3.2246 -1.0495 C 0 0 1 0 0 0 -1.0447 3.5369 -2.0129 H 0 0 0 0 0 0 -0.9701 1.8627 -0.8503 O 0 0 0 0 0 0 0.0578 1.0809 -0.4882 C 0 0 0 0 0 0 -0.0218 -0.1270 -0.2857 O 0 0 0 0 0 0 -1.2784 4.1127 0.0542 C 0 0 1 0 0 0 -1.1118 5.1562 -0.2204 H 0 0 0 0 0 0 -2.7895 3.9045 0.2482 C 0 0 0 0 0 0 -3.1889 4.6524 1.3900 O 0 0 0 0 0 0 -0.7153 3.9435 1.3422 O 0 0 0 0 0 0 1.5417 4.3795 -0.6904 O 0 0 0 0 0 0 1.3102 1.7932 3.7509 H 0 0 0 0 0 0 3.0364 1.4520 3.9057 H 0 0 0 0 0 0 2.4995 3.0817 3.4846 H 0 0 0 0 0 0 0.7684 2.8648 1.4627 H 0 0 0 0 0 0 -3.3429 4.2281 -0.6350 H 0 0 0 0 0 0 -3.0259 2.8515 0.4140 H 0 0 0 0 0 0 -4.1242 4.5511 1.5092 H 0 0 0 0 0 0 -1.4135 4.2828 1.9058 H 0 0 0 0 0 0 1.3999 4.4470 0.2457 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 19 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 M END > ZINC02387113 > 5_R_4_12_7_6 > 7_S_19_9_5_8 > 9_R_11_14_7_10 > 14_R_18_9_16_15 > -10.5264 > 8.05104e-05 > 1 > 5_R_4_12_7_6 > 7_S_19_9_5_8 > 9_R_11_14_7_10 > 14_R_18_9_16_15 > 5_R_4_12_7_6 > 7_S_19_9_5_8 > 9_R_11_14_7_10 > 14_R_18_9_16_15 > ZINC02387113-1147 $$$$ ZINC02387125 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 8.0232 2.7057 -2.6102 C 0 0 0 0 0 0 6.2366 2.7863 -2.2807 S 0 0 0 0 0 0 5.7726 1.4512 -1.8807 O 0 0 0 0 0 0 5.5895 3.5152 -3.3788 O 0 0 0 0 0 0 6.2723 4.0251 -0.5782 S 0 0 0 0 0 0 4.5652 4.6136 -0.4482 C 0 0 0 0 0 0 3.5782 3.4509 -0.2814 C 0 0 0 0 0 0 2.2173 3.9166 -0.0572 N 0 0 0 0 0 0 1.0881 3.1719 -0.0043 C 0 0 0 0 0 0 1.1221 1.7712 -0.1695 C 0 0 0 0 0 0 -0.0634 1.0222 -0.1102 C 0 0 0 0 0 0 -1.2983 1.6605 0.1170 C 0 0 0 0 0 0 -1.3599 3.0435 0.2790 C 0 0 0 0 0 0 -0.1440 3.8008 0.2168 C 0 0 0 0 0 0 -0.4036 5.0991 0.4008 N 0 0 0 0 0 0 -1.7908 5.1422 0.5794 O 0 0 0 0 0 0 -2.3829 3.8752 0.5091 N 0 0 0 0 0 0 -2.7759 0.6707 0.1686 S 0 0 0 0 0 0 -3.8476 1.3068 -0.6047 O 0 0 0 0 0 0 -2.3879 -0.7231 -0.0840 O 0 0 0 0 0 0 -3.2230 0.7247 1.8034 N 0 0 0 0 0 0 8.5217 2.2681 -1.7484 H 0 0 0 0 0 0 8.1796 2.0824 -3.4879 H 0 0 0 0 0 0 8.3929 3.7113 -2.7975 H 0 0 0 0 0 0 4.3280 5.1862 -1.3457 H 0 0 0 0 0 0 4.5056 5.2937 0.4013 H 0 0 0 0 0 0 3.8825 2.8239 0.5583 H 0 0 0 0 0 0 3.5937 2.8234 -1.1736 H 0 0 0 0 0 0 2.0793 4.9181 0.0482 H 0 0 0 0 0 0 2.0558 1.2556 -0.3484 H 0 0 0 0 0 0 -0.0280 -0.0503 -0.2468 H 0 0 0 0 0 0 -4.2335 0.6130 1.8603 H 0 0 0 0 0 0 -2.7416 -0.0185 2.3037 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC02387125 > -49.5157 > 0.00014163 > 1 > ZINC02387125-1148 $$$$ ZINC02388311 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.2620 3.0301 -2.2192 C 0 0 0 0 0 0 -2.8792 4.0083 -2.9177 C 0 0 0 0 0 0 -4.3234 4.0245 -2.8816 C 0 0 0 0 0 0 -4.9943 3.1208 -2.2076 N 0 0 0 0 0 0 -4.3865 2.1237 -1.4955 C 0 0 0 0 0 0 -5.0420 1.2945 -0.8721 O 0 0 0 0 0 0 -2.9768 2.0898 -1.4905 N 0 0 0 0 0 0 -2.3074 0.9724 -0.7237 C 0 0 2 0 0 0 -2.8409 0.0615 -1.0074 H 0 0 0 0 0 0 -2.3306 1.2626 0.7823 C 0 0 0 0 0 0 -0.9780 1.9042 0.9938 C 0 0 2 0 0 0 -1.0126 2.9517 0.6888 H 0 0 0 0 0 0 -0.1093 1.0926 0.0267 C 0 0 1 0 0 0 0.1139 0.1182 0.4663 H 0 0 0 0 0 0 -0.9621 0.9036 -1.1027 O 0 0 0 0 0 0 1.1812 1.8113 -0.3985 C 0 0 0 0 0 0 2.0556 0.9078 -1.0490 O 0 0 0 0 0 0 -0.5628 1.7944 2.3436 O 0 0 0 0 0 0 -5.0197 4.9665 -3.5317 N 0 0 0 0 0 0 -2.2039 4.9030 -3.6455 O 0 0 0 0 0 0 -1.1840 2.9935 -2.2544 H 0 0 0 0 0 0 -3.1758 1.8848 1.0774 H 0 0 0 0 0 0 -2.3988 0.3079 1.3059 H 0 0 0 0 0 0 0.9637 2.6630 -1.0431 H 0 0 0 0 0 0 1.6913 2.1962 0.4859 H 0 0 0 0 0 0 2.8418 1.3668 -1.3018 H 0 0 0 0 0 0 -1.1793 2.2539 2.8950 H 0 0 0 0 0 0 -4.6559 5.9007 -3.6224 H 0 0 0 0 0 0 -6.0165 4.8126 -3.5812 H 0 0 0 0 0 0 -2.8404 5.2836 -4.2306 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC02388311 > 8_S_15_7_10_9 > 11_R_18_13_10_12 > 13_S_15_11_16_14 > -15.8738 > 0.000119016 > 1 > 8_S_15_7_10_9 > 11_R_18_13_10_12 > 13_S_15_11_16_14 > 8_S_15_7_10_9 > 11_R_18_13_10_12 > 13_S_15_11_16_14 > ZINC02388311-1149 $$$$ ZINC02388375 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.7646 3.5156 -0.0490 C 0 0 0 0 0 0 1.4759 3.4083 -0.0816 N 0 0 0 0 0 0 1.2287 2.0438 -0.0377 C 0 0 0 0 0 0 0.0417 1.4266 -0.0693 C 0 0 0 0 0 0 0.0612 0.0440 -0.0190 N 0 0 0 0 0 0 1.2566 -0.7981 0.0574 C 0 0 0 0 0 0 2.4190 1.3305 0.0420 C 0 0 0 0 0 0 3.3743 2.2242 0.0524 N 0 0 0 0 0 0 4.8206 1.8937 -0.0397 C 0 0 2 0 0 0 5.0432 1.3822 -0.9767 H 0 0 0 0 0 0 5.3295 1.0834 1.1327 C 0 0 0 0 0 0 4.8504 0.0304 1.5573 O 0 0 0 0 0 0 6.5704 1.7326 1.7004 C 0 0 2 0 0 0 6.3105 2.2725 2.6118 H 0 0 0 0 0 0 6.9319 2.6915 0.5547 C 0 0 1 0 0 0 7.5087 2.1643 -0.2098 H 0 0 0 0 0 0 5.6573 3.0588 0.0205 O 0 0 0 0 0 0 7.6787 3.9534 1.0109 C 0 0 0 0 0 0 8.0740 4.6761 -0.1367 O 0 0 0 0 0 0 7.5613 0.7542 1.9516 O 0 0 0 0 0 0 -1.1105 2.1727 -0.1501 N 0 0 0 0 0 0 3.3835 4.4142 -0.0897 H 0 0 0 0 0 0 -0.8203 -0.4565 -0.0428 H 0 0 0 0 0 0 1.1968 -1.4227 0.9504 H 0 0 0 0 0 0 1.2763 -1.4689 -0.8031 H 0 0 0 0 0 0 7.0625 4.5764 1.6604 H 0 0 0 0 0 0 8.5722 3.6740 1.5724 H 0 0 0 0 0 0 8.6418 5.3897 0.1200 H 0 0 0 0 0 0 7.2175 0.1158 2.5635 H 0 0 0 0 0 0 -2.0488 1.7981 -0.1937 H 0 0 0 0 0 0 -1.0548 3.1852 -0.1931 H 0 0 0 0 0 0 2.5041 -0.0155 0.0938 N 0 3 0 0 0 0 3.3528 -0.4872 0.3963 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 32 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC02388375 > 9_S_17_8_11_10 > 13_S_20_11_15_14 > 15_S_17_13_18_16 > 45.6375 > 0.000134515 > 1 > 9_S_17_8_11_10 > 13_S_20_11_15_14 > 15_S_17_13_18_16 > 9_S_17_8_11_10 > 13_S_20_11_15_14 > 15_S_17_13_18_16 > ZINC02388375-1150 $$$$ ZINC02390420 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -0.2120 3.7969 0.5215 C 0 0 0 0 0 0 -1.0919 4.8419 0.8676 C 0 0 0 0 0 0 -2.4338 4.5543 1.1753 C 0 0 0 0 0 0 -2.9014 3.2273 1.1541 C 0 0 0 0 0 0 -2.0218 2.1811 0.8098 C 0 0 0 0 0 0 -0.6718 2.4609 0.4755 C 0 0 0 0 0 0 0.2708 1.4543 0.1267 N 0 0 0 0 0 0 0.0087 0.2391 -0.3970 C 0 0 0 0 0 0 -1.0892 -0.1744 -0.7532 O 0 0 0 0 0 0 1.2027 -0.6955 -0.5975 C 0 0 0 0 0 0 3.0239 -1.2778 -0.2419 H 0 0 0 0 0 0 1.1260 -1.7242 -1.4664 N 0 0 0 0 0 0 2.2886 -2.5022 -1.6026 O 0 0 0 0 0 0 -3.5361 5.9006 1.5969 S 0 0 0 0 0 0 -3.3446 6.9997 0.6433 O 0 0 0 0 0 0 -4.8645 5.3436 1.8790 O 0 0 0 0 0 0 -2.9205 6.4315 3.0875 N 0 0 0 0 0 0 0.8102 4.0481 0.2783 H 0 0 0 0 0 0 -0.7573 5.8698 0.8918 H 0 0 0 0 0 0 -3.9348 3.0193 1.3943 H 0 0 0 0 0 0 -2.4142 1.1743 0.8060 H 0 0 0 0 0 0 1.2265 1.7656 0.1512 H 0 0 0 0 0 0 0.4164 -1.8835 -2.1838 H 0 0 0 0 0 0 1.9806 -3.4045 -1.6974 H 0 0 0 0 0 0 -3.2564 7.3808 3.2419 H 0 0 0 0 0 0 -3.2693 5.8157 3.8185 H 0 0 0 0 0 0 2.3580 -0.5749 0.0617 N 0 3 0 0 0 0 2.4823 -0.0133 0.8851 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 27 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 27 28 1 0 0 0 M CHG 1 27 1 M END > ZINC02390420 > -4.06407 > 0.000104676 > 1 > ZINC02390420-1151 $$$$ ZINC02430349 3D Structure written by MMmdl. 24 25 0 0 1 0 999 V2000 -0.0353 0.6624 -1.2160 C 0 0 0 0 0 0 0.1303 1.7840 -0.3196 N 0 0 3 0 0 0 0.5044 3.0089 -0.7388 N 0 0 0 0 0 0 0.5034 3.6380 0.4235 C 0 0 0 0 0 0 0.1537 2.8644 1.4916 N 0 0 0 0 0 0 -0.0824 1.6867 1.0085 N 0 0 0 0 0 0 0.8484 5.0023 0.4714 N 0 0 0 0 0 0 0.9141 5.8307 1.5254 C 0 0 0 0 0 0 0.6697 5.5143 2.6866 O 0 0 0 0 0 0 1.3268 7.2723 1.2330 C 0 0 0 0 0 0 1.6664 7.6326 -0.5205 S 0 0 0 0 0 0 2.1085 9.3312 -0.5506 C 0 0 0 0 0 0 2.4289 9.9315 -1.7271 N 0 0 0 0 0 0 2.6764 11.1489 -1.2561 C 0 0 0 0 0 0 2.5172 11.2548 0.0686 N 0 0 0 0 0 0 2.6489 12.0780 0.6405 H 0 0 0 0 0 0 2.1376 10.0529 0.5641 N 0 0 0 0 0 0 -1.0844 0.3682 -1.2398 H 0 0 0 0 0 0 0.2840 0.9324 -2.2228 H 0 0 0 0 0 0 0.5645 -0.1771 -0.8648 H 0 0 0 0 0 0 1.0810 5.4215 -0.4154 H 0 0 0 0 0 0 0.5364 7.9369 1.5828 H 0 0 0 0 0 0 2.2166 7.5039 1.8191 H 0 0 0 0 0 0 2.9778 11.9741 -1.8862 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 M END > ZINC02430349 > -41.5212 > 0.000180236 > 1 > ZINC02430349-1152 $$$$ ZINC02431548 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.8247 4.4413 0.2530 C 0 0 0 0 0 0 1.7200 3.4438 -0.2152 O 0 0 0 0 0 0 1.3819 2.1152 -0.0562 C 0 0 0 0 0 0 0.1416 1.7026 0.5139 C 0 0 0 0 0 0 -0.1624 0.3376 0.7010 C 0 0 0 0 0 0 0.7952 -0.6116 0.3130 C 0 0 0 0 0 0 1.9957 -0.2281 -0.2445 C 0 0 0 0 0 0 2.3262 1.1257 -0.4613 C 0 0 0 0 0 0 3.5526 1.4223 -1.0122 O 0 0 0 0 0 0 3.5775 2.3945 -2.0473 C 0 0 0 0 0 0 2.7483 -1.4528 -0.5272 C 0 0 0 0 0 0 3.8626 -1.5477 -1.0370 O 0 0 0 0 0 0 1.9856 -2.5135 -0.1284 O 0 0 0 0 0 0 0.7442 -2.1030 0.3998 C 0 0 1 0 0 0 -0.0687 -2.5310 -0.1903 H 0 0 0 0 0 0 0.5443 -2.5681 1.7750 N 0 0 2 0 0 0 0.9352 -3.9029 1.9350 N 0 0 0 0 0 0 0.0300 -4.8924 1.9568 C 0 0 0 0 0 0 -1.1772 -4.6670 1.8335 O 0 0 0 0 0 0 0.6077 -6.2625 2.1303 C 0 0 0 0 0 0 -0.0921 -7.5099 2.1898 C 0 0 0 0 0 0 0.7371 -8.5062 2.3484 N 0 0 0 0 0 0 2.0022 -7.9071 2.3936 O 0 0 0 0 0 0 1.8933 -6.5146 2.2559 N 0 0 0 0 0 0 -1.4714 -7.7392 2.1005 N 0 0 0 0 0 0 -0.1273 4.4040 -0.2778 H 0 0 0 0 0 0 0.6482 4.3487 1.3255 H 0 0 0 0 0 0 1.2605 5.4245 0.0762 H 0 0 0 0 0 0 -0.5989 2.4212 0.8282 H 0 0 0 0 0 0 -1.1021 0.0341 1.1394 H 0 0 0 0 0 0 4.3915 2.1637 -2.7342 H 0 0 0 0 0 0 2.6522 2.4114 -2.6255 H 0 0 0 0 0 0 3.7646 3.3896 -1.6435 H 0 0 0 0 0 0 -0.4408 -2.5257 2.0396 H 0 0 0 0 0 0 1.9202 -4.1233 2.0139 H 0 0 0 0 0 0 -2.1228 -6.9724 1.9922 H 0 0 0 0 0 0 -1.8467 -8.6728 2.1713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 M END > ZINC02431548 > 14_R_13_16_6_15 > 50.8921 > 7.14389e-05 > 1 > 14_R_13_16_6_15 > 16_R_17_14_34 > 14_R_13_16_6_15 > 16_R_17_14_34 > ZINC02431548-1153 $$$$ ZINC02431551 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -4.8262 0.0022 -5.1043 C 0 0 0 0 0 0 -5.2758 -0.0058 -3.7576 O 0 0 0 0 0 0 -4.5324 -0.6797 -2.8103 C 0 0 0 0 0 0 -3.3243 -1.3673 -3.1279 C 0 0 0 0 0 0 -2.6048 -2.0779 -2.1446 C 0 0 0 0 0 0 -3.1130 -2.0933 -0.8368 C 0 0 0 0 0 0 -4.2759 -1.4288 -0.5132 C 0 0 0 0 0 0 -5.0118 -0.6970 -1.4675 C 0 0 0 0 0 0 -6.1663 -0.0646 -1.0662 O 0 0 0 0 0 0 -6.3318 1.2851 -1.4770 C 0 0 0 0 0 0 -4.5017 -1.6274 0.9219 C 0 0 0 0 0 0 -5.4241 -1.1852 1.6026 O 0 0 0 0 0 0 -3.4702 -2.3824 1.4079 O 0 0 0 0 0 0 -2.5649 -2.7485 0.3953 C 0 0 2 0 0 0 -2.5469 -3.8365 0.3095 H 0 0 0 0 0 0 -1.1914 -2.3558 0.7300 N 0 0 2 0 0 0 -1.0280 -0.9680 0.8388 N 0 0 0 0 0 0 -0.2680 -0.2896 -0.0342 C 0 0 0 0 0 0 0.3623 -0.8601 -0.9296 O 0 0 0 0 0 0 -0.2729 1.1938 0.1630 C 0 0 0 0 0 0 0.3833 2.1872 -0.6316 C 0 0 0 0 0 0 0.1570 3.3859 -0.1654 N 0 0 0 0 0 0 -0.6617 3.1797 0.9522 O 0 0 0 0 0 0 -0.9130 1.8109 1.1334 N 0 0 0 0 0 0 1.1799 2.0046 -1.7697 N 0 0 0 0 0 0 -3.8511 0.4822 -5.1969 H 0 0 0 0 0 0 -4.7762 -1.0071 -5.5149 H 0 0 0 0 0 0 -5.5302 0.5695 -5.7131 H 0 0 0 0 0 0 -2.9253 -1.3698 -4.1302 H 0 0 0 0 0 0 -1.6849 -2.5891 -2.3912 H 0 0 0 0 0 0 -6.9050 1.8209 -0.7207 H 0 0 0 0 0 0 -5.3793 1.8039 -1.5984 H 0 0 0 0 0 0 -6.8906 1.3431 -2.4111 H 0 0 0 0 0 0 -0.4959 -2.7186 0.0765 H 0 0 0 0 0 0 -1.5331 -0.4640 1.5565 H 0 0 0 0 0 0 1.3941 1.0760 -2.1100 H 0 0 0 0 0 0 1.6266 2.7891 -2.2195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 M END > ZINC02431551 > 14_S_13_16_6_15 > 49.5487 > 7.93827e-05 > 1 > 14_S_13_16_6_15 > 16_R_17_14_34 > 14_S_13_16_6_15 > 16_R_17_14_34 > ZINC02431551-1154 $$$$ ZINC02451333 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -5.8398 -2.8410 -2.1642 C 0 0 0 0 0 0 -6.6864 -1.8642 -1.4701 N 0 0 0 0 0 0 -7.1889 -0.7693 -2.3078 C 0 0 0 0 0 0 -6.3469 -1.5282 0.1925 S 0 0 0 0 0 0 -6.0371 -2.8106 0.8412 O 0 0 0 0 0 0 -7.4299 -0.6694 0.6932 O 0 0 0 0 0 0 -4.8430 -0.5565 0.1034 C 0 0 0 0 0 0 -4.9226 0.8430 -0.0255 C 0 0 0 0 0 0 -3.7389 1.6040 -0.1084 C 0 0 0 0 0 0 -2.4755 0.9728 -0.0481 C 0 0 0 0 0 0 -2.4086 -0.4371 0.0731 C 0 0 0 0 0 0 -3.5916 -1.2000 0.1547 C 0 0 0 0 0 0 -1.2266 1.7996 -0.1567 C 0 0 0 0 0 0 -1.2008 2.8332 -0.8205 O 0 0 0 0 0 0 -0.1838 1.3605 0.5499 N 0 0 0 0 0 0 1.1686 1.8951 0.4760 C 0 0 0 0 0 0 2.1323 0.7599 0.1315 C 0 0 0 0 0 0 1.8310 -0.4062 0.3965 O 0 0 0 0 0 0 3.2936 1.0922 -0.4463 N 0 0 0 0 0 0 4.2163 0.1068 -0.7941 N 0 0 0 0 0 0 -6.3012 -3.1587 -3.0994 H 0 0 0 0 0 0 -4.8607 -2.4131 -2.3805 H 0 0 0 0 0 0 -5.6998 -3.7278 -1.5444 H 0 0 0 0 0 0 -6.3865 -0.0707 -2.5464 H 0 0 0 0 0 0 -7.6104 -1.1539 -3.2367 H 0 0 0 0 0 0 -7.9767 -0.2246 -1.7856 H 0 0 0 0 0 0 -5.8908 1.3215 -0.0621 H 0 0 0 0 0 0 -3.7982 2.6787 -0.2156 H 0 0 0 0 0 0 -1.4545 -0.9455 0.0940 H 0 0 0 0 0 0 -3.5498 -2.2756 0.2519 H 0 0 0 0 0 0 -0.2750 0.4778 1.0309 H 0 0 0 0 0 0 1.2533 2.6922 -0.2652 H 0 0 0 0 0 0 1.4405 2.3172 1.4434 H 0 0 0 0 0 0 3.5067 2.0537 -0.6728 H 0 0 0 0 0 0 4.8433 -0.0563 -0.0080 H 0 0 0 0 0 0 3.7011 -0.7616 -0.9456 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC02451333 > -30.6596 > 8.94903e-05 > 1 > ZINC02451333-1155 $$$$ ZINC02451337 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -2.5075 -0.4513 0.0040 C 0 0 0 0 0 0 -3.6940 -1.2082 0.0859 C 0 0 0 0 0 0 -4.9422 -0.5579 0.0415 C 0 0 0 0 0 0 -5.0145 0.8441 -0.0637 C 0 0 0 0 0 0 -3.8271 1.5991 -0.1461 C 0 0 0 0 0 0 -2.5671 0.9600 -0.1034 C 0 0 0 0 0 0 -1.3145 1.7809 -0.2150 C 0 0 0 0 0 0 -1.2908 2.8240 -0.8637 O 0 0 0 0 0 0 -0.2657 1.3256 0.4720 N 0 0 0 0 0 0 1.0902 1.8489 0.3833 C 0 0 0 0 0 0 2.0377 0.7070 0.0165 C 0 0 0 0 0 0 1.7290 -0.4579 0.2785 O 0 0 0 0 0 0 3.1933 1.0321 -0.5767 N 0 0 0 0 0 0 4.1011 0.0404 -0.9452 N 0 0 0 0 0 0 -6.4507 -1.5217 0.1332 S 0 0 0 0 0 0 -6.1443 -2.7988 0.7938 O 0 0 0 0 0 0 -7.5244 -0.6545 0.6394 O 0 0 0 0 0 0 -6.8214 -1.8790 -1.5180 N 0 0 0 0 0 0 -7.3540 -0.8131 -2.3847 C 0 0 0 0 0 0 -6.2578 -0.2509 -3.3093 C 0 0 0 0 0 0 -5.6335 -1.3070 -4.0282 O 0 0 0 0 0 0 -4.9938 -2.2369 -3.1634 C 0 0 0 0 0 0 -6.0293 -2.8952 -2.2326 C 0 0 0 0 0 0 -1.5560 -0.9651 0.0143 H 0 0 0 0 0 0 -3.6566 -2.2846 0.1740 H 0 0 0 0 0 0 -5.9793 1.3300 -0.0865 H 0 0 0 0 0 0 -3.8807 2.6754 -0.2400 H 0 0 0 0 0 0 -0.3560 0.4368 0.9420 H 0 0 0 0 0 0 1.1718 2.6506 -0.3532 H 0 0 0 0 0 0 1.3796 2.2610 1.3499 H 0 0 0 0 0 0 3.4119 1.9930 -0.8006 H 0 0 0 0 0 0 4.7348 -0.1381 -0.1678 H 0 0 0 0 0 0 3.5748 -0.8207 -1.1006 H 0 0 0 0 0 0 -8.1587 -1.2316 -2.9899 H 0 0 0 0 0 0 -7.8013 -0.0187 -1.7862 H 0 0 0 0 0 0 -5.5101 0.3082 -2.7470 H 0 0 0 0 0 0 -6.6962 0.4477 -4.0224 H 0 0 0 0 0 0 -4.2089 -1.7370 -2.5961 H 0 0 0 0 0 0 -4.5023 -2.9985 -3.7693 H 0 0 0 0 0 0 -5.5431 -3.5698 -1.5272 H 0 0 0 0 0 0 -6.7097 -3.5082 -2.8242 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC02451337 > -27.9099 > 5.19616e-05 > 1 > ZINC02451337-1156 $$$$ ZINC02455512 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.9002 4.1803 -0.1043 C 0 0 0 0 0 0 2.5960 3.4993 -0.3323 C 0 0 0 0 0 0 1.5842 3.1155 0.5010 C 0 0 0 0 0 0 0.6444 2.5222 -0.3868 C 0 0 0 0 0 0 1.0472 2.5412 -1.6417 N 0 0 0 0 0 0 2.2988 3.1672 -1.6170 O 0 0 0 0 0 0 -0.5986 1.9509 -0.0466 N 0 0 0 0 0 0 -1.1894 1.8577 1.1557 C 0 0 0 0 0 0 -0.7004 2.2683 2.2062 O 0 0 0 0 0 0 -2.5520 1.1698 1.1938 C 0 0 0 0 0 0 -3.6017 1.5312 -0.2478 S 0 0 0 0 0 0 -5.0750 0.5228 0.1432 C 0 0 0 0 0 0 -5.2104 -0.2212 1.2071 N 0 0 0 0 0 0 -6.4635 -0.9801 1.3870 N 0 0 0 0 0 0 -7.3982 -0.9025 0.5152 C 0 0 0 0 0 0 -7.2780 -0.0475 -0.7284 C 0 0 0 0 0 0 -8.1849 0.0295 -1.5644 O 0 0 0 0 0 0 -6.0987 0.6149 -0.8320 N 0 0 0 0 0 0 -5.9280 1.4142 -1.9747 N 0 0 0 0 0 0 -8.6871 -1.6762 0.6932 C 0 0 0 0 0 0 4.7256 3.5491 -0.4331 H 0 0 0 0 0 0 3.9472 5.1162 -0.6608 H 0 0 0 0 0 0 4.0442 4.4054 0.9522 H 0 0 0 0 0 0 1.5258 3.2397 1.5721 H 0 0 0 0 0 0 -1.1165 1.5862 -0.8299 H 0 0 0 0 0 0 -2.3951 0.0932 1.2676 H 0 0 0 0 0 0 -3.0787 1.4757 2.0988 H 0 0 0 0 0 0 -6.7077 1.2142 -2.6029 H 0 0 0 0 0 0 -5.9909 2.3936 -1.7054 H 0 0 0 0 0 0 -8.8335 -2.3593 -0.1435 H 0 0 0 0 0 0 -8.6668 -2.2570 1.6154 H 0 0 0 0 0 0 -9.5338 -0.9909 0.7336 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC02455512 > 7.92098 > 0.000189295 > 1 > ZINC02455512-1157 $$$$ ZINC02461434 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.7315 -5.3217 2.4531 C 0 0 0 0 0 0 -1.1505 -5.2659 3.7384 C 0 0 0 0 0 0 -0.5672 -4.0695 4.2092 C 0 0 0 0 0 0 -0.5592 -2.9177 3.3865 C 0 0 0 0 0 0 -1.1390 -2.9986 2.1018 C 0 0 0 0 0 0 -1.7313 -4.1820 1.6254 C 0 0 0 0 0 0 -0.9276 -1.7179 1.6160 N 0 0 0 0 0 0 -0.3210 -0.9321 2.5550 N 0 0 0 0 0 0 -0.0616 -1.6442 3.6063 N 0 0 0 0 0 0 -1.3567 -1.1313 0.3401 C 0 0 1 0 0 0 -2.4005 -0.8481 0.4804 H 0 0 0 0 0 0 -0.5319 0.1083 -0.1213 C 0 0 1 0 0 0 -0.4406 0.8074 0.7106 H 0 0 0 0 0 0 0.8602 -0.3212 -0.6053 C 0 0 1 0 0 0 1.4486 -0.6872 0.2396 H 0 0 0 0 0 0 0.7401 -1.4180 -1.6657 C 0 0 2 0 0 0 0.2266 -1.0359 -2.5501 H 0 0 0 0 0 0 -0.0491 -2.6089 -1.0862 C 0 0 1 0 0 0 0.5009 -3.0422 -0.2490 H 0 0 0 0 0 0 -1.3278 -2.1189 -0.6638 O 0 0 0 0 0 0 -0.3138 -3.6938 -2.1456 C 0 0 0 0 0 0 -0.7479 -4.8970 -1.5356 O 0 0 0 0 0 0 2.0662 -1.7513 -2.0163 O 0 0 0 0 0 0 1.5147 0.8003 -1.1919 O 0 0 0 0 0 0 -1.1621 0.8415 -1.1518 O 0 0 0 0 0 0 -0.0211 -4.0239 5.4323 N 0 0 0 0 0 0 -2.1741 -6.2414 2.0993 H 0 0 0 0 0 0 -1.1633 -6.1484 4.3605 H 0 0 0 0 0 0 -2.1640 -4.2216 0.6356 H 0 0 0 0 0 0 -1.0466 -3.3512 -2.8772 H 0 0 0 0 0 0 0.6060 -3.9114 -2.6905 H 0 0 0 0 0 0 -0.8835 -5.5454 -2.2095 H 0 0 0 0 0 0 2.5017 -0.9165 -2.1460 H 0 0 0 0 0 0 1.7582 1.3998 -0.4992 H 0 0 0 0 0 0 -0.4542 1.2301 -1.6551 H 0 0 0 0 0 0 0.5112 -3.1879 5.6366 H 0 0 0 0 0 0 0.3239 -4.8721 5.8530 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 26 37 1 0 0 0 M END > ZINC02461434 > 10_R_20_7_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 39.9029 > 0.000163379 > 1 > 10_R_20_7_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 10_R_20_7_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC02461434-1158 $$$$ ZINC02465183 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.4198 1.8852 -0.4222 C 0 0 0 0 0 0 0.0115 1.3464 -0.1353 C 0 0 0 0 0 0 -0.9697 1.6421 -1.2769 C 0 0 0 0 0 0 0.0645 -0.0996 0.0958 N 0 0 2 0 0 0 0.0777 -0.6924 1.7066 S 0 0 0 0 0 0 0.2677 -2.1457 1.6140 O 0 0 0 0 0 0 1.0090 0.1497 2.4706 O 0 0 0 0 0 0 -1.5924 -0.3604 2.2526 C 0 0 0 0 0 0 -2.6661 -0.9734 1.5773 C 0 0 0 0 0 0 -3.9899 -0.7080 1.9804 C 0 0 0 0 0 0 -4.2209 0.1746 3.0549 C 0 0 0 0 0 0 -3.1390 0.7984 3.7348 C 0 0 0 0 0 0 -1.8198 0.5240 3.3249 C 0 0 0 0 0 0 -3.3682 1.6826 4.8047 N 0 0 0 0 0 0 -4.5769 1.9075 5.1498 C 0 0 0 0 0 0 -5.8221 1.3024 4.5028 C 0 0 0 0 0 0 -5.5396 0.4667 3.4868 N 0 0 0 0 0 0 -6.9695 1.5503 4.8665 O 0 0 0 0 0 0 -4.7825 2.7694 6.1940 O 0 0 0 0 0 0 1.4020 2.9661 -0.5664 H 0 0 0 0 0 0 2.0974 1.6823 0.4087 H 0 0 0 0 0 0 1.8490 1.4400 -1.3204 H 0 0 0 0 0 0 -0.3642 1.8321 0.7676 H 0 0 0 0 0 0 -1.9679 1.2695 -1.0438 H 0 0 0 0 0 0 -1.0547 2.7151 -1.4524 H 0 0 0 0 0 0 -0.6510 1.1780 -2.2109 H 0 0 0 0 0 0 0.8122 -0.5559 -0.4237 H 0 0 0 0 0 0 -2.4583 -1.6433 0.7551 H 0 0 0 0 0 0 -4.8121 -1.1813 1.4635 H 0 0 0 0 0 0 -0.9806 0.9863 3.8243 H 0 0 0 0 0 0 -6.3182 0.0328 3.0207 H 0 0 0 0 0 0 -3.9094 3.0149 6.4482 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 17 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC02465183 > -10.0812 > 8.08862e-05 > 1 > 4_R_5_2_27 > 4_R_5_2_27 > ZINC02465183-1159 $$$$ ZINC02470105 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 5.4177 -0.0889 -1.4488 C 0 0 0 0 0 0 5.0469 0.2888 0.2858 S 0 0 0 0 0 0 6.1250 1.1281 0.8176 O 0 0 0 0 0 0 4.6341 -0.9492 0.9570 O 0 0 0 0 0 0 3.6713 1.2863 0.1516 N 0 0 1 0 0 0 2.3488 0.7011 0.3459 C 0 0 0 0 0 0 1.2583 1.7097 -0.0304 C 0 0 0 0 0 0 -0.0608 1.1299 0.1574 N 0 0 0 0 0 0 -1.2106 1.7696 -0.0982 C 0 0 0 0 0 0 -1.2342 2.9267 -0.5194 O 0 0 0 0 0 0 -2.4418 0.9603 0.1712 C 0 0 0 0 0 0 -3.8094 1.3531 0.0060 C 0 0 0 0 0 0 -4.6193 0.3843 0.3396 N 0 0 0 0 0 0 -3.7740 -0.6621 0.7302 O 0 0 0 0 0 0 -2.4286 -0.2785 0.6160 N 0 0 0 0 0 0 -4.3139 2.5803 -0.4440 N 0 0 0 0 0 0 5.6102 0.8387 -1.9827 H 0 0 0 0 0 0 6.3047 -0.7191 -1.4750 H 0 0 0 0 0 0 4.5764 -0.6191 -1.8878 H 0 0 0 0 0 0 3.8330 2.1892 0.5978 H 0 0 0 0 0 0 2.2530 0.3903 1.3881 H 0 0 0 0 0 0 2.2688 -0.1995 -0.2656 H 0 0 0 0 0 0 1.3699 2.0179 -1.0721 H 0 0 0 0 0 0 1.3424 2.6108 0.5803 H 0 0 0 0 0 0 -0.1406 0.1834 0.5025 H 0 0 0 0 0 0 -3.6900 3.3352 -0.6999 H 0 0 0 0 0 0 -5.3070 2.7409 -0.5132 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 M END > ZINC02470105 > -53.0911 > 0.000129539 > 1 > 5_R_2_6_20 > 5_R_2_6_20 > ZINC02470105-1160 $$$$ ZINC02489358 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.7732 9.4115 -4.9885 C 0 0 0 0 0 0 0.0486 8.1656 -4.4653 C 0 0 0 0 0 0 0.7454 7.5469 -3.2451 C 0 0 0 0 0 0 0.0163 6.2996 -2.7256 C 0 0 0 0 0 0 0.7060 5.7410 -1.5718 N 0 0 0 0 0 0 0.3082 4.6356 -0.9336 C 0 0 0 0 0 0 -0.6841 3.9916 -1.2657 O 0 0 0 0 0 0 1.1458 4.1839 0.2551 C 0 0 0 0 0 0 1.9286 3.0166 -0.1209 N 0 0 0 0 0 0 1.4339 1.6644 -0.0278 C 0 0 2 0 0 0 1.5659 1.3187 1.0058 H 0 0 0 0 0 0 2.3894 1.0392 -0.9913 C 0 0 2 0 0 0 2.2503 1.3795 -2.0268 H 0 0 0 0 0 0 1.8932 -0.3117 -0.8839 N 0 0 0 0 0 0 0.5474 -0.2008 -0.8690 C 0 0 0 0 0 0 -0.2421 -1.1008 -1.1129 O 0 0 0 0 0 0 0.2328 1.0717 -0.5570 N 0 0 0 0 0 0 3.5950 1.6401 -0.4733 N 0 0 0 0 0 0 3.2749 2.9218 -0.1969 C 0 0 0 0 0 0 4.0731 3.8396 -0.0493 O 0 0 0 0 0 0 1.7932 9.1773 -5.2950 H 0 0 0 0 0 0 0.2557 9.8274 -5.8537 H 0 0 0 0 0 0 0.8221 10.1906 -4.2271 H 0 0 0 0 0 0 -0.0166 7.4259 -5.2646 H 0 0 0 0 0 0 -0.9781 8.4291 -4.2070 H 0 0 0 0 0 0 0.8078 8.2918 -2.4503 H 0 0 0 0 0 0 1.7714 7.2866 -3.5103 H 0 0 0 0 0 0 -0.0444 5.5426 -3.5101 H 0 0 0 0 0 0 -1.0093 6.5482 -2.4456 H 0 0 0 0 0 0 1.5454 6.2005 -1.2518 H 0 0 0 0 0 0 0.4814 3.9258 1.0801 H 0 0 0 0 0 0 1.7890 4.9921 0.6076 H 0 0 0 0 0 0 2.3604 -1.1434 -1.2096 H 0 0 0 0 0 0 -0.7004 1.4531 -0.4890 H 0 0 0 0 0 0 4.5355 1.3454 -0.6814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 18 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 M END > ZINC02489358 > 10_R_9_17_12_11 > 12_R_18_14_10_13 > 26.5797 > 0.000191955 > 1 > 10_R_9_17_12_11 > 12_R_18_14_10_13 > 10_R_9_17_12_11 > 12_R_18_14_10_13 > ZINC02489358-1161 $$$$ ZINC02494262 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.6330 5.7246 -4.6499 C 0 0 0 0 0 0 -0.2263 5.3070 -3.3555 O 0 0 0 0 0 0 -0.7970 4.1639 -2.8402 C 0 0 0 0 0 0 -1.9346 3.5267 -3.3917 C 0 0 0 0 0 0 -2.4565 2.3594 -2.8018 C 0 0 0 0 0 0 -1.8542 1.7976 -1.6515 C 0 0 0 0 0 0 -0.7211 2.4422 -1.1008 C 0 0 0 0 0 0 -0.2037 3.6125 -1.6900 C 0 0 0 0 0 0 0.1375 1.7808 0.3391 S 0 0 0 0 0 0 1.4060 2.5011 0.5374 O 0 0 0 0 0 0 -0.8114 1.6435 1.4555 O 0 0 0 0 0 0 0.5725 0.1805 -0.0776 N 0 0 0 0 0 0 0.8158 -0.2775 -1.3082 C 0 0 0 0 0 0 0.3198 -1.4587 -1.6870 N 0 0 0 0 0 0 1.2532 -0.3584 -3.3439 N 0 0 0 0 0 0 1.4314 0.4238 -2.2673 N 0 0 0 0 0 0 -2.3454 0.6530 -1.0661 O 0 0 0 0 0 0 -2.7946 -0.3589 -1.9610 C 0 0 0 0 0 0 -0.5122 4.9263 -5.3839 H 0 0 0 0 0 0 -1.6696 6.0633 -4.6506 H 0 0 0 0 0 0 -0.0126 6.5619 -4.9688 H 0 0 0 0 0 0 -2.4256 3.9103 -4.2722 H 0 0 0 0 0 0 -3.3219 1.8950 -3.2483 H 0 0 0 0 0 0 0.6707 4.0794 -1.2625 H 0 0 0 0 0 0 0.0007 -0.4982 0.3860 H 0 0 0 0 0 0 -2.7875 -1.3220 -1.4510 H 0 0 0 0 0 0 -3.8143 -0.1661 -2.2935 H 0 0 0 0 0 0 -2.1488 -0.4508 -2.8369 H 0 0 0 0 0 0 0.5711 -1.4663 -3.0007 N 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 16 1 0 0 0 13 14 2 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 17 18 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M CHG 1 29 -1 M END > ZINC02494262 > -39.7072 > 0.000104551 > 1 > ZINC02494262-1162 $$$$ ZINC02506543 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -4.4324 6.7443 -4.4453 C 0 0 0 0 0 0 -3.6713 6.3871 -3.1841 C 0 0 0 0 0 0 -3.2748 7.3773 -2.2608 C 0 0 0 0 0 0 -2.5655 6.9774 -1.0948 C 0 0 0 0 0 0 -2.2947 5.5892 -0.9236 C 0 0 0 0 0 0 -2.7331 4.7012 -1.9245 C 0 0 0 0 0 0 -3.4108 5.0830 -3.0221 N 0 0 0 0 0 0 -1.5256 5.0422 0.2763 C 0 0 0 0 0 0 -1.4153 3.6149 0.2669 O 0 0 0 0 0 0 -0.6034 3.0821 1.2925 C 0 0 1 0 0 0 -0.9797 3.5061 2.2340 H 0 0 0 0 0 0 -0.7444 1.5463 1.3044 C 0 0 2 0 0 0 -0.4329 1.1831 2.2852 H 0 0 0 0 0 0 0.1126 0.8570 0.2200 C 0 0 2 0 0 0 0.2114 -0.1934 0.4966 H 0 0 0 0 0 0 1.5230 1.4711 0.1192 C 0 0 1 0 0 0 1.9906 1.1126 -0.7993 H 0 0 0 0 0 0 1.4358 3.0126 0.0462 C 0 0 1 0 0 0 0.8748 3.3030 -0.8444 H 0 0 0 0 0 0 0.7452 3.4708 1.2185 O 0 0 0 0 0 0 2.8015 3.7164 0.0203 C 0 0 0 0 0 0 2.6705 5.1096 -0.2643 O 0 0 0 0 0 0 2.3418 1.0446 1.2097 O 0 0 0 0 0 0 -0.5617 0.8783 -1.0347 O 0 0 0 0 0 0 -2.1231 1.2515 1.0922 O 0 0 0 0 0 0 -2.1346 8.0196 -0.1114 C 0 0 0 0 0 0 -1.6219 7.8110 0.9897 O 0 0 0 0 0 0 -3.5841 8.6898 -2.5091 O 0 0 0 0 0 0 -5.3761 7.2281 -4.1942 H 0 0 0 0 0 0 -3.8417 7.4175 -5.0661 H 0 0 0 0 0 0 -4.6576 5.8549 -5.0351 H 0 0 0 0 0 0 -2.5457 3.6400 -1.8563 H 0 0 0 0 0 0 -2.0298 5.3373 1.1973 H 0 0 0 0 0 0 -0.5252 5.4793 0.2777 H 0 0 0 0 0 0 3.3065 3.5877 0.9788 H 0 0 0 0 0 0 3.4395 3.2625 -0.7385 H 0 0 0 0 0 0 3.5154 5.5430 -0.0835 H 0 0 0 0 0 0 2.4943 0.0930 1.1254 H 0 0 0 0 0 0 -1.4542 0.5395 -0.8596 H 0 0 0 0 0 0 -2.4219 1.9449 0.4766 H 0 0 0 0 0 0 -2.3123 9.0441 -0.4366 H 0 0 0 0 0 0 -4.0481 8.8285 -3.3224 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 27 2 0 0 0 26 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC02506543 > 10_R_20_9_12_11 > 12_S_25_10_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 7.43953 > 8.31615e-05 > 1 > 10_R_20_9_12_11 > 12_S_25_10_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 10_R_20_9_12_11 > 12_S_25_10_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > ZINC02506543-1163 $$$$ ZINC02508294 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.1506 2.6837 0.8552 C 0 0 0 0 0 0 -2.9761 2.2737 0.3796 N 0 0 0 0 0 0 -2.0359 2.2285 1.3626 C 0 0 0 0 0 0 -2.2180 2.5821 2.7256 C 0 0 0 0 0 0 -3.5235 3.0034 3.0645 C 0 0 0 0 0 0 -4.4671 3.0409 2.0987 N 0 0 0 0 0 0 -3.9182 3.4682 4.6796 Cl 0 0 0 0 0 0 -1.0428 2.4368 3.4506 N 0 0 0 0 0 0 -0.2092 2.0048 2.5055 C 0 0 0 0 0 0 -0.7038 1.8510 1.2629 N 0 0 0 0 0 0 -0.0161 1.3614 0.0869 C 0 0 2 0 0 0 -0.5894 1.6897 -0.7845 H 0 0 0 0 0 0 0.1384 -0.1702 0.1276 C 0 0 2 0 0 0 0.7539 -0.4427 0.9872 H 0 0 0 0 0 0 0.8200 -0.5883 -1.1778 C 0 0 1 0 0 0 0.1988 -0.2985 -2.0288 H 0 0 0 0 0 0 2.1877 0.1074 -1.2530 C 0 0 2 0 0 0 2.8209 -0.2205 -0.4263 H 0 0 0 0 0 0 1.9819 1.6438 -1.1589 C 0 0 1 0 0 0 1.4090 1.9896 -2.0222 H 0 0 0 0 0 0 1.2649 1.9209 0.0511 O 0 0 0 0 0 0 3.3080 2.4202 -1.0821 C 0 0 0 0 0 0 3.0762 3.7958 -1.3266 O 0 0 0 0 0 0 2.7943 -0.2820 -2.4704 O 0 0 0 0 0 0 0.9839 -1.9984 -1.1868 O 0 0 0 0 0 0 -1.0926 -0.8467 0.2236 O 0 0 0 0 0 0 -4.9535 2.7400 0.1341 H 0 0 0 0 0 0 0.8252 1.7826 2.7280 H 0 0 0 0 0 0 3.7885 2.2789 -0.1133 H 0 0 0 0 0 0 3.9999 2.0568 -1.8434 H 0 0 0 0 0 0 3.8920 4.2658 -1.2444 H 0 0 0 0 0 0 3.0390 -1.1922 -2.3837 H 0 0 0 0 0 0 1.0437 -2.2689 -2.0924 H 0 0 0 0 0 0 -0.8987 -1.7484 -0.0031 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 25 33 1 0 0 0 26 34 1 0 0 0 M END > ZINC02508294 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > -15.7839 > 4.75009e-05 > 1 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC02508294-1164 $$$$ ZINC02510170 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 1.1276 5.6116 1.3072 C 0 0 0 0 0 0 0.8065 4.4890 2.1967 N 0 0 0 0 0 0 1.1770 4.7441 3.5945 C 0 0 0 0 0 0 -0.7526 3.7957 1.9704 S 0 0 0 0 0 0 -1.7135 4.8973 2.0916 O 0 0 0 0 0 0 -0.8337 2.6327 2.8659 O 0 0 0 0 0 0 -0.8645 3.2155 0.3916 O 0 0 0 0 0 0 -0.3974 1.9498 0.1815 C 0 0 0 0 0 0 -1.3052 0.8733 0.1090 C 0 0 0 0 0 0 -0.8365 -0.4409 -0.0912 C 0 0 0 0 0 0 0.5490 -0.6896 -0.2235 C 0 0 0 0 0 0 1.4574 0.3933 -0.1685 C 0 0 0 0 0 0 0.9841 1.7075 0.0273 C 0 0 0 0 0 0 1.0339 -2.0585 -0.4123 C 0 0 0 0 0 0 0.7683 -3.8418 -1.2505 H 0 0 0 0 0 0 2.0963 -2.5278 0.2741 N 0 0 0 0 0 0 2.4127 -3.8755 0.0402 O 0 0 0 0 0 0 0.5101 6.4778 1.5537 H 0 0 0 0 0 0 2.1775 5.8927 1.3942 H 0 0 0 0 0 0 0.9290 5.3427 0.2691 H 0 0 0 0 0 0 1.0671 3.8354 4.1882 H 0 0 0 0 0 0 2.2120 5.0775 3.6733 H 0 0 0 0 0 0 0.5254 5.5071 4.0244 H 0 0 0 0 0 0 -2.3648 1.0589 0.2263 H 0 0 0 0 0 0 -1.5512 -1.2528 -0.1194 H 0 0 0 0 0 0 2.5210 0.2329 -0.2832 H 0 0 0 0 0 0 1.6823 2.5329 0.0729 H 0 0 0 0 0 0 2.4324 -2.1979 1.1765 H 0 0 0 0 0 0 3.2501 -3.8647 -0.4129 H 0 0 0 0 0 0 0.4336 -2.8856 -1.2704 N 0 3 0 0 0 0 -0.3308 -2.6015 -1.8622 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 14 16 1 0 0 0 14 30 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC02510170 > -0.3346 > 6.31902e-05 > 1 > ZINC02510170-1165 $$$$ ZINC02511795 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 0.5153 3.4792 -3.3863 C 0 0 0 0 0 0 0.7942 4.1105 -2.0190 C 0 0 1 0 0 0 0.1750 3.5992 -1.2809 H 0 0 0 0 0 0 2.2568 4.0740 -1.5484 C 0 0 1 0 0 0 2.8665 4.6460 -2.2501 H 0 0 0 0 0 0 2.3382 4.7104 -0.1556 C 0 0 2 0 0 0 1.7862 4.0937 0.5569 H 0 0 0 0 0 0 1.7399 6.1274 -0.1623 C 0 0 2 0 0 0 1.6137 6.4772 0.8641 H 0 0 0 0 0 0 0.3568 6.1503 -0.8640 C 0 0 1 0 0 0 0.0487 7.1825 -1.0788 H 0 0 0 0 0 0 0.4131 5.4924 -2.1071 O 0 0 0 0 0 0 -0.6316 5.6142 -0.0270 O 0 0 0 0 0 0 -1.9810 5.8138 -0.4808 C 0 0 2 0 0 0 -1.9885 6.0584 -1.5453 H 0 0 0 0 0 0 -2.5776 7.0165 0.2883 C 0 0 0 0 0 0 -2.5142 6.8403 1.6919 O 0 0 0 0 0 0 -2.7587 4.4953 -0.3480 C 0 0 0 0 0 0 -3.5314 4.3020 0.5861 O 0 0 0 0 0 0 -2.5576 3.5628 -1.2737 N 0 0 0 0 0 0 2.6413 7.0173 -0.8301 O 0 0 0 0 0 0 3.7026 4.7837 0.2475 O 0 0 0 0 0 0 2.7756 2.7527 -1.4797 O 0 0 0 0 0 0 -0.8879 3.4918 -3.6722 O 0 0 0 0 0 0 0.8727 2.4483 -3.4020 H 0 0 0 0 0 0 1.0539 4.0173 -4.1674 H 0 0 0 0 0 0 -2.0573 7.9370 0.0253 H 0 0 0 0 0 0 -3.6215 7.1543 0.0023 H 0 0 0 0 0 0 -2.8758 5.9791 1.8786 H 0 0 0 0 0 0 -1.9085 3.7138 -2.0492 H 0 0 0 0 0 0 -3.0437 2.6878 -1.1813 H 0 0 0 0 0 0 2.3050 7.9199 -0.7334 H 0 0 0 0 0 0 4.0398 5.5906 -0.1811 H 0 0 0 0 0 0 3.5825 2.8204 -0.9404 H 0 0 0 0 0 0 -1.0112 3.1697 -4.5782 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 21 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC02511795 > 2_S_12_4_1_3 > 4_S_23_6_2_5 > 6_R_22_8_4_7 > 8_R_21_10_6_9 > 10_S_13_12_8_11 > 14_R_13_18_16_15 > 5.60344 > 5.04277e-05 > 1 > 2_S_12_4_1_3 > 4_S_23_6_2_5 > 6_R_22_8_4_7 > 8_R_21_10_6_9 > 10_S_13_12_8_11 > 14_R_13_18_16_15 > 2_S_12_4_1_3 > 4_S_23_6_2_5 > 6_R_22_8_4_7 > 8_R_21_10_6_9 > 10_S_13_12_8_11 > 14_R_13_18_16_15 > ZINC02511795-1166 $$$$ ZINC02521327 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -4.9656 -2.2742 2.5653 C 0 0 0 0 0 0 -5.1318 -2.7650 1.2101 N 0 0 0 0 0 0 -4.5420 -2.3134 0.0396 C 0 0 0 0 0 0 -5.0394 -3.1083 -0.9507 C 0 0 0 0 0 0 -5.9195 -4.0242 -0.3203 C 0 0 0 0 0 0 -5.9635 -3.8155 0.9899 N 0 0 0 0 0 0 -4.7443 -3.0390 -2.3834 N 0 3 0 0 0 0 -5.2593 -3.8828 -3.1064 O 0 0 0 0 0 0 -3.9924 -2.1568 -2.7808 O 0 5 0 0 0 0 -3.5879 -1.2100 0.0185 C 0 0 0 0 0 0 -3.9224 0.0266 0.3995 N 0 0 0 0 0 0 -2.7825 0.7839 0.2703 N 0 0 0 0 0 0 -1.8432 -0.0566 -0.1637 C 0 0 0 0 0 0 -2.2835 -1.3195 -0.3169 N 0 0 0 0 0 0 -1.5319 -2.4893 -0.7429 C 0 0 0 0 0 0 -0.1723 0.3917 -0.5051 S 0 0 0 0 0 0 -0.2356 2.1502 -0.0135 C 0 0 0 0 0 0 1.0851 2.9057 -0.1633 C 0 0 0 0 0 0 1.2222 4.0107 0.3585 O 0 0 0 0 0 0 2.0603 2.3278 -0.8780 N 0 0 0 0 0 0 3.2918 2.9585 -1.0481 N 0 0 0 0 0 0 -5.4656 -2.9330 3.2767 H 0 0 0 0 0 0 -3.9058 -2.2257 2.8158 H 0 0 0 0 0 0 -5.3963 -1.2756 2.6480 H 0 0 0 0 0 0 -6.5111 -4.8146 -0.7598 H 0 0 0 0 0 0 -0.5831 -2.5353 -0.2075 H 0 0 0 0 0 0 -2.0868 -3.4047 -0.5394 H 0 0 0 0 0 0 -1.3323 -2.4234 -1.8130 H 0 0 0 0 0 0 -0.9890 2.6657 -0.6099 H 0 0 0 0 0 0 -0.5506 2.2194 1.0283 H 0 0 0 0 0 0 1.9157 1.4064 -1.2700 H 0 0 0 0 0 0 3.2587 3.5267 -1.8926 H 0 0 0 0 0 0 3.4174 3.6019 -0.2654 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC02521327 > -19.1866 > 0.000127484 > 1 > ZINC02521327-1167 $$$$ ZINC02522523 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.1278 4.5570 3.0244 C 0 0 0 0 0 0 -0.0792 3.9340 1.8206 C 0 0 0 0 0 0 1.0970 3.3277 1.3299 N 0 0 0 0 0 0 2.2835 3.4920 2.0698 C 0 0 0 0 0 0 3.3882 3.1144 1.6869 O 0 0 0 0 0 0 2.1986 4.1152 3.3040 N 0 0 0 0 0 0 3.0471 4.2059 3.8333 H 0 0 0 0 0 0 1.0505 4.6550 3.8629 C 0 0 0 0 0 0 1.1076 5.1756 4.9767 O 0 0 0 0 0 0 1.1332 2.5841 -0.0019 C 0 0 2 0 0 0 0.1255 2.4364 -0.3685 H 0 0 0 0 0 0 1.8044 1.1898 0.0256 C 0 0 2 0 0 0 2.6149 1.1104 0.7433 H 0 0 0 0 0 0 2.3343 1.1076 -1.4042 C 0 0 2 0 0 0 3.2221 0.4762 -1.4618 H 0 0 0 0 0 0 2.6236 2.5634 -1.8013 C 0 0 1 0 0 0 2.3062 2.7577 -2.8275 H 0 0 0 0 0 0 1.8712 3.3641 -0.8994 O 0 0 0 0 0 0 4.0976 2.9624 -1.6377 C 0 0 0 0 0 0 4.2553 4.2719 -2.1387 O 0 0 0 0 0 0 1.3394 0.5656 -2.2801 O 0 0 0 0 0 0 0.9131 0.0983 0.1625 O 0 0 0 0 0 0 -1.3614 4.0122 0.9083 C 0 0 0 0 0 0 -1.1905 4.2778 -0.3027 O 0 0 0 0 0 0 -1.0496 5.0125 3.3582 H 0 0 0 0 0 0 4.4197 2.9158 -0.5985 H 0 0 0 0 0 0 4.7426 2.2932 -2.2079 H 0 0 0 0 0 0 3.5868 4.8003 -1.7167 H 0 0 0 0 0 0 0.7050 1.2505 -2.4657 H 0 0 0 0 0 0 0.6647 -0.1019 -0.7365 H 0 0 0 0 0 0 -2.4520 3.8450 1.4913 O 0 5 0 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 24 2 0 0 0 23 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC02522523 > 10_S_18_3_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > -41.133 > 5.67326e-05 > 1 > 10_S_18_3_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 10_S_18_3_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > ZINC02522523-1168 $$$$ ZINC02522542 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 4.9575 2.7425 5.8948 C 0 0 0 0 0 0 5.8424 2.4646 6.9548 C 0 0 0 0 0 0 6.6621 1.3198 6.9082 C 0 0 0 0 0 0 6.5951 0.4538 5.7992 C 0 0 0 0 0 0 5.7101 0.7322 4.7395 C 0 0 0 0 0 0 4.8909 1.8794 4.7811 C 0 0 0 0 0 0 3.9366 2.1741 3.6407 C 0 0 0 0 0 0 2.3679 1.3132 3.9289 S 0 0 0 0 0 0 1.4697 1.8681 2.4565 C 0 0 2 0 0 0 1.4701 2.9596 2.4751 H 0 0 0 0 0 0 0.0234 1.3407 2.4864 C 0 0 2 0 0 0 0.0500 0.2495 2.4438 H 0 0 0 0 0 0 -0.7601 1.8994 1.2947 C 0 0 1 0 0 0 -0.8830 2.9778 1.4134 H 0 0 0 0 0 0 -0.0293 1.6129 -0.0243 C 0 0 1 0 0 0 -0.4923 2.1990 -0.8198 H 0 0 0 0 0 0 1.4776 1.9701 0.0614 C 0 0 1 0 0 0 1.5553 3.0582 0.1112 H 0 0 0 0 0 0 2.0590 1.4188 1.2461 O 0 0 0 0 0 0 2.2885 1.4746 -1.1465 C 0 0 0 0 0 0 3.4700 2.2456 -1.2829 O 0 0 0 0 0 0 -0.2565 0.2547 -0.3378 O 0 0 0 0 0 0 -2.0338 1.2757 1.2915 O 0 0 0 0 0 0 -0.6466 1.7342 3.6710 O 0 0 0 0 0 0 7.5023 1.0546 7.9169 N 0 0 0 0 0 0 4.3290 3.6194 5.9422 H 0 0 0 0 0 0 5.8834 3.1366 7.7993 H 0 0 0 0 0 0 7.2167 -0.4281 5.7503 H 0 0 0 0 0 0 5.6589 0.0599 3.8954 H 0 0 0 0 0 0 4.3663 1.8440 2.6936 H 0 0 0 0 0 0 3.7625 3.2474 3.5598 H 0 0 0 0 0 0 2.5245 0.4146 -1.0404 H 0 0 0 0 0 0 1.7057 1.5813 -2.0624 H 0 0 0 0 0 0 4.0313 1.8227 -1.9155 H 0 0 0 0 0 0 -1.1365 0.0955 -0.0029 H 0 0 0 0 0 0 -2.3215 1.3163 2.1982 H 0 0 0 0 0 0 -0.0825 1.4852 4.3936 H 0 0 0 0 0 0 7.9881 0.1710 7.9635 H 0 0 0 0 0 0 7.4593 1.5816 8.7766 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC02522542 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > 16.7257 > 6.99856e-05 > 1 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > ZINC02522542-1169 $$$$ ZINC02522543 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 1.1834 2.0195 -0.1687 C 0 0 0 0 0 0 -0.0271 1.1091 -0.0266 C 0 0 0 0 0 0 0.1276 -0.0909 0.1788 O 0 0 0 0 0 0 -1.2261 1.6915 -0.1229 N 0 0 0 0 0 0 -2.5107 1.0240 0.0831 C 0 0 1 0 0 0 -2.3810 0.2523 0.8452 H 0 0 0 0 0 0 -3.5113 2.0792 0.5928 C 0 0 1 0 0 0 -3.7157 2.8047 -0.1972 H 0 0 0 0 0 0 -4.8370 1.4634 1.0679 C 0 0 2 0 0 0 -4.6572 0.7266 1.8537 H 0 0 0 0 0 0 -5.6175 0.8060 -0.0957 C 0 0 1 0 0 0 -5.8078 1.5536 -0.8678 H 0 0 0 0 0 0 -4.6186 -0.5011 -0.8655 S 0 0 0 0 0 0 -3.0562 0.3733 -1.2130 C 0 0 2 0 0 0 -3.2618 1.1787 -1.9201 H 0 0 0 0 0 0 -2.0559 -0.4826 -1.7487 O 0 0 0 0 0 0 -2.0232 -0.7343 -3.1018 C 0 0 0 0 0 0 -3.0910 -0.4748 -3.9960 C 0 0 0 0 0 0 -2.9593 -0.7685 -5.3671 C 0 0 0 0 0 0 -1.7645 -1.3268 -5.8592 C 0 0 0 0 0 0 -0.7014 -1.5933 -4.9763 C 0 0 0 0 0 0 -0.8364 -1.3004 -3.6062 C 0 0 0 0 0 0 -1.6405 -1.6054 -7.1628 N 0 0 0 0 0 0 -6.9630 0.1932 0.3485 C 0 0 0 0 0 0 -7.8618 1.1880 0.8102 O 0 0 0 0 0 0 -5.5866 2.5369 1.6152 O 0 0 0 0 0 0 -2.9961 2.7991 1.6939 O 0 0 0 0 0 0 1.1916 2.4938 -1.1497 H 0 0 0 0 0 0 1.1722 2.7926 0.5995 H 0 0 0 0 0 0 2.1037 1.4448 -0.0603 H 0 0 0 0 0 0 -1.2591 2.6979 -0.1543 H 0 0 0 0 0 0 -4.0264 -0.0625 -3.6534 H 0 0 0 0 0 0 -3.7846 -0.5632 -6.0326 H 0 0 0 0 0 0 0.2226 -2.0219 -5.3350 H 0 0 0 0 0 0 -0.0199 -1.5060 -2.9288 H 0 0 0 0 0 0 -0.8486 -2.1321 -7.5020 H 0 0 0 0 0 0 -2.4382 -1.5630 -7.7798 H 0 0 0 0 0 0 -7.4276 -0.3266 -0.4911 H 0 0 0 0 0 0 -6.8065 -0.5492 1.1331 H 0 0 0 0 0 0 -8.7098 0.7872 0.9556 H 0 0 0 0 0 0 -6.5095 2.2864 1.5336 H 0 0 0 0 0 0 -3.7816 3.1324 2.1232 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC02522543 > 5_S_4_14_7_6 > 7_S_27_9_5_8 > 9_R_26_11_7_10 > 11_S_13_9_24_12 > 14_S_13_16_5_15 > -14.2655 > 9.1157e-05 > 1 > 5_S_4_14_7_6 > 7_S_27_9_5_8 > 9_R_26_11_7_10 > 11_S_13_9_24_12 > 14_S_13_16_5_15 > 5_S_4_14_7_6 > 7_S_27_9_5_8 > 9_R_26_11_7_10 > 11_S_13_9_24_12 > 14_S_13_16_5_15 > ZINC02522543-1170 $$$$ ZINC02525706 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -0.7701 6.2435 -6.2611 C 0 0 0 0 0 0 -0.8231 4.4319 -6.0876 S 0 0 0 0 0 0 0.5498 3.9327 -6.2326 O 0 0 0 0 0 0 -1.8981 3.9336 -6.9540 O 0 0 0 0 0 0 -1.3215 4.1488 -4.3929 C 0 0 0 0 0 0 -2.6908 4.1169 -4.0639 C 0 0 0 0 0 0 -3.0812 3.8770 -2.7302 C 0 0 0 0 0 0 -2.0997 3.6837 -1.7336 C 0 0 0 0 0 0 -0.7225 3.7485 -2.0590 C 0 0 0 0 0 0 -0.3391 3.9788 -3.3985 C 0 0 0 0 0 0 0.3114 3.5800 -1.0327 N 0 3 0 0 0 0 1.1751 2.7388 -1.2327 O 0 0 0 0 0 0 0.2680 4.3147 -0.0493 O 0 5 0 0 0 0 -2.6421 3.2851 -0.0632 S 0 0 0 0 0 0 -1.8047 2.2401 0.5409 O 0 0 0 0 0 0 -4.0982 3.1113 -0.0226 O 0 0 0 0 0 0 -2.3386 4.6905 0.8616 N 0 0 1 0 0 0 -3.0318 4.8872 2.1414 C 0 0 0 0 0 0 -2.5585 3.8932 3.2249 C 0 0 0 0 0 0 -2.5556 2.1915 2.1092 H 0 0 0 0 0 0 -2.7591 1.8939 3.7178 H 0 0 0 0 0 0 -0.0370 6.6534 -5.5706 H 0 0 0 0 0 0 -0.4724 6.4709 -7.2838 H 0 0 0 0 0 0 -1.7592 6.6542 -6.0722 H 0 0 0 0 0 0 -3.4304 4.2474 -4.8432 H 0 0 0 0 0 0 -4.1310 3.8199 -2.4772 H 0 0 0 0 0 0 0.7080 4.0099 -3.6693 H 0 0 0 0 0 0 -1.3343 4.9060 0.8793 H 0 0 0 0 0 0 -2.8307 5.9067 2.4766 H 0 0 0 0 0 0 -4.1116 4.8312 1.9874 H 0 0 0 0 0 0 -1.4708 3.9095 3.3170 H 0 0 0 0 0 0 -2.9568 4.2034 4.1928 H 0 0 0 0 0 0 -3.0141 2.5131 2.9630 N 0 3 0 0 0 0 -4.0119 2.4852 2.8075 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 33 1 0 0 0 21 33 1 0 0 0 33 34 1 0 0 0 M CHG 3 11 1 13 -1 33 1 M END > ZINC02525706 > -85.2976 > 0.00011668 > 1 > 17_R_14_18_28 > 17_R_14_18_28 > ZINC02525706-1171 $$$$ ZINC02525832 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -5.4050 1.6589 -4.4130 C 0 0 0 0 0 0 -4.8059 1.0043 -3.1855 C 0 0 0 0 0 0 -3.4866 1.5780 -2.7057 C 0 0 0 0 0 0 -2.9443 2.5160 -3.3001 O 0 0 0 0 0 0 -2.9423 0.9398 -1.5609 N 0 0 0 0 0 0 -3.6356 -0.1378 -0.9024 C 0 0 0 0 0 0 -4.8625 -0.5633 -1.4904 C 0 0 0 0 0 0 -5.4175 0.0334 -2.6362 N 0 0 0 0 0 0 -5.5322 -1.6228 -0.8578 C 0 0 0 0 0 0 -5.0842 -2.2080 0.2480 N 0 0 0 0 0 0 -3.9423 -1.7455 0.7271 C 0 0 0 0 0 0 -3.2074 -0.7691 0.2139 N 0 0 0 0 0 0 -3.4119 -2.4049 1.9795 C 0 0 0 0 0 0 -6.6798 -2.0898 -1.3421 N 0 0 0 0 0 0 -1.6728 1.5373 -0.9720 C 0 0 2 0 0 0 -1.3015 2.2923 -1.6656 H 0 0 0 0 0 0 -0.5622 0.5159 -0.6759 C 0 0 0 0 0 0 -0.3616 0.6719 0.8247 C 0 0 2 0 0 0 -0.9689 -0.0549 1.3644 H 0 0 0 0 0 0 -0.8791 2.0919 1.0986 C 0 0 1 0 0 0 -0.1257 2.8274 0.8082 H 0 0 0 0 0 0 -1.9955 2.1804 0.2208 O 0 0 0 0 0 0 -1.3453 2.3104 2.5466 C 0 0 0 0 0 0 -1.5088 3.6919 2.8139 O 0 0 0 0 0 0 1.0015 0.5022 1.1667 O 0 0 0 0 0 0 -4.7202 1.5735 -5.2569 H 0 0 0 0 0 0 -6.3495 1.1882 -4.6862 H 0 0 0 0 0 0 -5.5890 2.7165 -4.2227 H 0 0 0 0 0 0 -2.6704 -3.1588 1.7174 H 0 0 0 0 0 0 -2.9439 -1.6688 2.6328 H 0 0 0 0 0 0 -4.2152 -2.8901 2.5343 H 0 0 0 0 0 0 -7.1248 -1.5069 -2.0340 H 0 0 0 0 0 0 -7.2691 -2.6180 -0.7219 H 0 0 0 0 0 0 0.3260 0.8167 -1.2337 H 0 0 0 0 0 0 -0.8305 -0.4969 -0.9762 H 0 0 0 0 0 0 -2.2734 1.7703 2.7378 H 0 0 0 0 0 0 -0.5941 1.9209 3.2350 H 0 0 0 0 0 0 -1.8598 3.7961 3.6845 H 0 0 0 0 0 0 1.2557 -0.3880 0.9752 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC02525832 > 15_S_22_5_17_16 > 18_R_25_20_17_19 > 20_S_22_18_23_21 > -47.5592 > 8.20412e-05 > 1 > 15_S_22_5_17_16 > 18_R_25_20_17_19 > 20_S_22_18_23_21 > 15_S_22_5_17_16 > 18_R_25_20_17_19 > 20_S_22_18_23_21 > ZINC02525832-1172 $$$$ ZINC02525834 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.4967 -2.1459 1.5347 C 0 0 0 0 0 0 -3.5706 -0.8564 0.7436 C 0 0 0 0 0 0 -4.9649 -0.3362 0.4516 C 0 0 0 0 0 0 -5.9683 -0.9368 0.8501 O 0 0 0 0 0 0 -5.0052 0.8602 -0.3112 N 0 0 0 0 0 0 -3.7968 1.5394 -0.7053 C 0 0 0 0 0 0 -2.5668 0.9137 -0.3507 C 0 0 0 0 0 0 -2.4938 -0.2901 0.3716 N 0 0 0 0 0 0 -1.3879 1.5671 -0.7441 C 0 0 0 0 0 0 -1.3832 2.7215 -1.3979 N 0 0 0 0 0 0 -2.5698 3.2312 -1.6792 C 0 0 0 0 0 0 -3.7505 2.7070 -1.3802 N 0 0 0 0 0 0 -0.1952 1.0478 -0.4617 N 0 0 0 0 0 0 -6.3743 1.4757 -0.5628 C 0 0 2 0 0 0 -7.1300 0.7572 -0.2438 H 0 0 0 0 0 0 -6.6363 1.8789 -2.0243 C 0 0 0 0 0 0 -6.8852 3.3771 -1.9223 C 0 0 2 0 0 0 -5.9655 3.9292 -2.1182 H 0 0 0 0 0 0 -7.3089 3.5599 -0.4579 C 0 0 1 0 0 0 -8.3619 3.2976 -0.3335 H 0 0 0 0 0 0 -6.5030 2.6131 0.2335 O 0 0 0 0 0 0 -7.0065 4.9523 0.1087 C 0 0 0 0 0 0 -7.5105 5.0205 1.4266 O 0 0 0 0 0 0 -7.8899 3.7752 -2.8353 O 0 0 0 0 0 0 -2.4616 -2.4482 1.6948 H 0 0 0 0 0 0 -3.9730 -2.0183 2.5070 H 0 0 0 0 0 0 -4.0104 -2.9453 1.0003 H 0 0 0 0 0 0 -2.5809 4.1684 -2.2152 H 0 0 0 0 0 0 -0.1833 0.2840 0.1966 H 0 0 0 0 0 0 0.6171 1.6386 -0.5191 H 0 0 0 0 0 0 -5.8111 1.6199 -2.6875 H 0 0 0 0 0 0 -7.5266 1.3464 -2.3630 H 0 0 0 0 0 0 -5.9338 5.1501 0.1052 H 0 0 0 0 0 0 -7.4867 5.7224 -0.4965 H 0 0 0 0 0 0 -7.2064 4.2446 1.8775 H 0 0 0 0 0 0 -7.5488 3.7103 -3.7150 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC02525834 > 14_S_21_5_16_15 > 17_R_24_19_16_18 > 19_S_21_17_22_20 > -48.8235 > 6.77341e-05 > 1 > 14_S_21_5_16_15 > 17_R_24_19_16_18 > 19_S_21_17_22_20 > 14_S_21_5_16_15 > 17_R_24_19_16_18 > 19_S_21_17_22_20 > ZINC02525834-1173 $$$$ ZINC02526381 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 6.1379 -1.5554 8.2338 C 0 0 0 0 0 0 5.3874 -1.0118 7.0068 C 0 0 2 0 0 0 4.8156 -0.1296 7.3010 H 0 0 0 0 0 0 4.4369 -2.0498 6.3597 C 0 0 2 0 0 0 5.0154 -2.8794 5.9497 H 0 0 0 0 0 0 3.5934 -1.4289 5.2552 C 0 0 0 0 0 0 4.0471 -1.3876 3.9157 C 0 0 0 0 0 0 3.3041 -0.8339 2.9280 N 0 0 0 0 0 0 2.1065 -0.3140 3.2863 C 0 0 0 0 0 0 1.6577 -0.3487 4.6344 C 0 0 0 0 0 0 2.3966 -0.9035 5.6262 N 0 0 0 0 0 0 0.3160 0.2577 4.9393 C 0 0 0 0 0 0 -0.1612 0.2848 6.0734 O 0 0 0 0 0 0 -0.3305 0.7727 3.8836 N 0 0 0 0 0 0 -1.2317 1.1825 4.0628 H 0 0 0 0 0 0 0.1749 0.7683 2.5821 C 0 0 0 0 0 0 1.3290 0.2605 2.2692 N 0 0 0 0 0 0 -1.0218 1.5639 1.4746 S 0 0 0 0 0 0 -0.1565 1.4336 -0.1144 C 0 0 0 0 0 0 3.5845 -2.5665 7.3601 O 0 0 0 0 0 0 6.3767 -0.6270 6.0717 O 0 0 0 0 0 0 6.8245 -0.8163 8.6461 H 0 0 0 0 0 0 5.4453 -1.8295 9.0305 H 0 0 0 0 0 0 6.7129 -2.4470 7.9815 H 0 0 0 0 0 0 5.0067 -1.7984 3.6373 H 0 0 0 0 0 0 0.0299 0.3884 -0.3632 H 0 0 0 0 0 0 0.8008 1.9539 -0.0719 H 0 0 0 0 0 0 -0.7562 1.8767 -0.9091 H 0 0 0 0 0 0 2.8020 -2.0286 7.2960 H 0 0 0 0 0 0 6.8771 0.0872 6.4372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC02526381 > 2_R_21_4_1_3 > 4_S_20_2_6_5 > 10.7466 > 6.79299e-05 > 1 > 2_R_21_4_1_3 > 4_S_20_2_6_5 > 2_R_21_4_1_3 > 4_S_20_2_6_5 > ZINC02526381-1174 $$$$ ZINC02526381 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 6.1666 -1.5700 8.1454 C 0 0 0 0 0 0 5.3599 -1.0060 6.9644 C 0 0 2 0 0 0 4.8038 -0.1279 7.2980 H 0 0 0 0 0 0 4.3839 -2.0364 6.3435 C 0 0 2 0 0 0 4.9494 -2.8663 5.9158 H 0 0 0 0 0 0 3.5126 -1.4116 5.2567 C 0 0 0 0 0 0 3.9482 -1.3718 3.9165 C 0 0 0 0 0 0 3.2155 -0.8241 2.9305 N 0 0 0 0 0 0 2.0218 -0.2908 3.2724 C 0 0 0 0 0 0 1.5977 -0.3321 4.6431 C 0 0 0 0 0 0 2.3289 -0.8855 5.6414 N 0 0 0 0 0 0 0.3429 0.2569 4.8804 C 0 0 0 0 0 0 -0.1199 0.2550 6.1623 O 0 0 0 0 0 0 -0.4202 0.8158 3.9443 N 0 0 0 0 0 0 0.5277 -0.1798 6.6967 H 0 0 0 0 0 0 0.0998 0.7791 2.7188 C 0 0 0 0 0 0 1.2646 0.2660 2.3208 N 0 0 0 0 0 0 -0.8945 1.5133 1.4628 S 0 0 0 0 0 0 0.0258 1.3245 -0.0884 C 0 0 0 0 0 0 3.5643 -2.5613 7.3661 O 0 0 0 0 0 0 6.3013 -0.6083 5.9870 O 0 0 0 0 0 0 6.8693 -0.8363 8.5404 H 0 0 0 0 0 0 5.5122 -1.8618 8.9676 H 0 0 0 0 0 0 6.7329 -2.4545 7.8513 H 0 0 0 0 0 0 4.9082 -1.7784 3.6316 H 0 0 0 0 0 0 0.1994 0.2689 -0.2975 H 0 0 0 0 0 0 0.9914 1.8252 -0.0173 H 0 0 0 0 0 0 -0.5334 1.7582 -0.9165 H 0 0 0 0 0 0 2.7925 -2.0115 7.3645 H 0 0 0 0 0 0 6.8627 0.0581 6.3565 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 14 2 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 16 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC02526381 > 2_R_21_4_1_3 > 4_S_20_2_6_5 > -41.7659 > 9.25763e-05 > 1 > 2_R_21_4_1_3 > 4_S_20_2_6_5 > 2_R_21_4_1_3 > 4_S_20_2_6_5 > ZINC02526381-1175 $$$$ ZINC02526381 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 6.1771 -1.5191 8.1046 C 0 0 0 0 0 0 5.3555 -0.9630 6.9301 C 0 0 2 0 0 0 4.7623 -0.1155 7.2791 H 0 0 0 0 0 0 4.4218 -2.0165 6.2843 C 0 0 2 0 0 0 5.0165 -2.8145 5.8365 H 0 0 0 0 0 0 3.5268 -1.3975 5.2197 C 0 0 0 0 0 0 3.9405 -1.3166 3.8662 C 0 0 0 0 0 0 3.1588 -0.7608 2.9072 N 0 0 0 0 0 0 1.9691 -0.2859 3.3346 C 0 0 0 0 0 0 1.5454 -0.3521 4.6818 C 0 0 0 0 0 0 2.3273 -0.9112 5.6396 N 0 0 0 0 0 0 0.1862 0.2254 5.0220 C 0 0 0 0 0 0 -0.2044 0.1817 6.1890 O 0 0 0 0 0 0 -0.5704 0.7893 3.9841 N 0 0 0 0 0 0 1.5194 0.2869 1.5111 H 0 0 0 0 0 0 -0.0930 0.8013 2.7737 C 0 0 0 0 0 0 1.1498 0.2771 2.4456 N 0 0 0 0 0 0 -0.9714 1.5014 1.3344 S 0 0 0 0 0 0 0.1566 1.2355 -0.0644 C 0 0 0 0 0 0 3.6185 -2.5890 7.2941 O 0 0 0 0 0 0 6.2875 -0.5054 5.9690 O 0 0 0 0 0 0 6.8484 -0.7669 8.5186 H 0 0 0 0 0 0 5.5291 -1.8521 8.9162 H 0 0 0 0 0 0 6.7780 -2.3752 7.7962 H 0 0 0 0 0 0 4.9023 -1.6972 3.5544 H 0 0 0 0 0 0 0.3465 0.1724 -0.2149 H 0 0 0 0 0 0 1.1012 1.7570 0.0923 H 0 0 0 0 0 0 -0.2959 1.6275 -0.9753 H 0 0 0 0 0 0 2.8226 -2.0683 7.2844 H 0 0 0 0 0 0 6.7932 0.1972 6.3501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC02526381 > 2_R_21_4_1_3 > 4_S_20_2_6_5 > 7.75352 > 6.97663e-05 > 1 > 2_R_21_4_1_3 > 4_S_20_2_6_5 > 2_R_21_4_1_3 > 4_S_20_2_6_5 > ZINC02526381-1176 $$$$ ZINC02526694 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -3.0173 5.6646 -0.6023 C 0 0 0 0 0 0 -2.8117 4.4889 -1.3610 C 0 0 0 0 0 0 -2.1828 3.3860 -0.7493 C 0 0 0 0 0 0 -1.7682 3.4887 0.5809 C 0 0 0 0 0 0 -1.9571 4.6434 1.3531 C 0 0 0 0 0 0 -2.5971 5.7551 0.7533 C 0 0 0 0 0 0 -2.8204 6.9924 1.5273 N 0 3 0 0 0 0 -3.3794 7.9303 0.9684 O 0 0 0 0 0 0 -2.4362 7.0219 2.6913 O 0 5 0 0 0 0 -0.9810 2.0067 1.1095 S 0 0 0 0 0 0 -1.5668 1.5488 2.3759 O 0 0 0 0 0 0 0.4685 2.1562 0.9254 O 0 0 0 0 0 0 -1.6524 1.0277 -0.2694 C 0 0 0 0 0 0 -1.8627 2.0468 -1.4075 C 0 0 1 0 0 0 -0.9363 2.1751 -1.9699 H 0 0 0 0 0 0 -3.1971 1.5356 -2.5324 S 0 0 0 0 0 0 -2.4108 0.0962 -3.3324 C 0 0 0 0 0 0 -3.2454 -0.5776 -4.4240 C 0 0 0 0 0 0 -2.7770 -1.5293 -5.0449 O 0 0 0 0 0 0 -4.4732 -0.0985 -4.6649 N 0 0 0 0 0 0 -5.2762 -0.6580 -5.6574 N 0 0 0 0 0 0 -3.5035 6.5108 -1.0684 H 0 0 0 0 0 0 -3.1347 4.4421 -2.3916 H 0 0 0 0 0 0 -1.6156 4.6663 2.3783 H 0 0 0 0 0 0 -2.6014 0.6282 0.0843 H 0 0 0 0 0 0 -0.9744 0.2094 -0.5008 H 0 0 0 0 0 0 -1.4646 0.4081 -3.7751 H 0 0 0 0 0 0 -2.1772 -0.6535 -2.5766 H 0 0 0 0 0 0 -4.8158 0.6951 -4.1383 H 0 0 0 0 0 0 -4.6616 -1.1322 -6.3207 H 0 0 0 0 0 0 -5.8703 -1.3732 -5.2416 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 14 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC02526694 > 14_S_16_13_3_15 > -10.8048 > 6.86538e-05 > 1 > 14_S_16_13_3_15 > 14_S_16_13_3_15 > ZINC02526694-1177 $$$$ ZINC02529259 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -4.4991 3.8777 -1.3821 C 0 0 0 0 0 0 -5.6436 4.8263 -1.0532 C 0 0 2 0 0 0 -5.3716 5.8451 -1.3331 H 0 0 0 0 0 0 -5.7562 4.7196 0.4735 C 0 0 1 0 0 0 -6.2927 3.8088 0.7485 H 0 0 0 0 0 0 -4.3917 4.6077 0.8544 O 0 0 0 0 0 0 -3.7603 3.7562 -0.0422 C 0 0 2 0 0 0 -3.7487 2.7378 0.3507 H 0 0 0 0 0 0 -2.3315 4.1748 -0.1652 N 0 0 0 0 0 0 -1.2282 3.3475 -0.0792 C 0 0 0 0 0 0 -0.1074 4.1438 -0.2441 C 0 0 0 0 0 0 1.1929 3.5350 -0.2022 C 0 0 0 0 0 0 2.2996 4.0535 -0.3288 O 0 0 0 0 0 0 1.1324 2.1585 0.0123 N 0 0 0 0 0 0 2.0402 1.7267 0.0477 H 0 0 0 0 0 0 -0.0460 1.4434 0.1650 C 0 0 0 0 0 0 -1.2428 1.9912 0.1213 N 0 0 0 0 0 0 0.0268 0.1269 0.3672 N 0 0 0 0 0 0 -0.4768 5.4716 -0.4388 N 0 0 0 0 0 0 -1.7718 5.4119 -0.3699 C 0 0 0 0 0 0 -2.7569 6.8073 -0.5779 Cl 0 0 0 0 0 0 -6.3750 5.9561 1.1433 C 0 0 0 0 0 0 -6.7255 5.6592 2.4825 O 0 0 0 0 0 0 -6.8289 4.4405 -1.7253 O 0 0 0 0 0 0 -3.8515 4.2589 -2.1723 H 0 0 0 0 0 0 -4.8524 2.8852 -1.6650 H 0 0 0 0 0 0 0.9003 -0.3721 0.4244 H 0 0 0 0 0 0 -0.8417 -0.3743 0.4894 H 0 0 0 0 0 0 -5.6881 6.8028 1.1051 H 0 0 0 0 0 0 -7.2824 6.2480 0.6127 H 0 0 0 0 0 0 -7.0049 6.4549 2.9091 H 0 0 0 0 0 0 -6.7297 4.6073 -2.6514 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 M END > ZINC02529259 > 2_R_24_4_1_3 > 4_S_6_2_22_5 > 7_S_6_9_1_8 > 2.62742 > 0.000161723 > 1 > 2_R_24_4_1_3 > 4_S_6_2_22_5 > 7_S_6_9_1_8 > 2_R_24_4_1_3 > 4_S_6_2_22_5 > 7_S_6_9_1_8 > ZINC02529259-1178 $$$$ ZINC02536991 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 4.6204 3.0460 -2.6292 C 0 0 0 0 0 0 4.2594 2.7175 -1.3539 C 0 0 0 0 0 0 3.6901 1.4626 -1.4028 N 0 0 0 0 0 0 3.6578 0.9711 -2.6621 N 0 0 0 0 0 0 4.2247 1.9189 -3.4053 C 0 0 0 0 0 0 4.4550 1.8842 -4.8912 C 0 0 0 0 0 0 4.9620 2.8270 -5.5007 O 0 0 0 0 0 0 4.0667 0.7469 -5.4783 N 0 0 0 0 0 0 4.2001 0.5529 -6.8554 N 0 0 0 0 0 0 3.1339 0.6841 -0.3123 C 0 0 0 0 0 0 1.7151 0.9437 -0.1584 N 0 0 0 0 0 0 0.7212 0.8578 -1.0403 C 0 0 0 0 0 0 -0.4667 1.1525 -0.5341 N 0 0 0 0 0 0 -0.1214 1.4321 0.7680 C 0 0 0 0 0 0 1.1887 1.3106 1.0327 N 0 0 0 0 0 0 -1.1131 1.8329 1.7968 N 0 3 0 0 0 0 -2.2940 1.9109 1.4675 O 0 0 0 0 0 0 -0.7084 2.0696 2.9327 O 0 5 0 0 0 0 5.0963 3.9530 -2.9742 H 0 0 0 0 0 0 4.3565 3.2657 -0.4271 H 0 0 0 0 0 0 3.6550 0.0281 -4.8976 H 0 0 0 0 0 0 4.2025 1.4716 -7.3007 H 0 0 0 0 0 0 5.1066 0.1287 -7.0445 H 0 0 0 0 0 0 3.6599 0.9312 0.6111 H 0 0 0 0 0 0 3.2837 -0.3787 -0.5069 H 0 0 0 0 0 0 0.8746 0.5761 -2.0733 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 22 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC02536991 > 62.9673 > 9.84728e-05 > 1 > ZINC02536991-1179 $$$$ ZINC02537711 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.1187 4.5353 0.8370 C 0 0 0 0 0 0 0.2552 3.3864 0.6741 N 0 0 0 0 0 0 -1.0876 3.3557 0.3509 C 0 0 0 0 0 0 -1.4125 2.0362 0.3276 C 0 0 0 0 0 0 -0.2291 1.3096 0.5978 C 0 0 0 0 0 0 0.7763 2.1443 0.8423 N 0 0 0 0 0 0 -3.0405 1.3610 -0.0248 S 0 0 0 0 0 0 -3.8119 2.4946 -0.5548 O 0 0 0 0 0 0 -2.8090 0.1402 -0.8087 O 0 0 0 0 0 0 -3.7138 0.9196 1.5097 N 0 0 1 0 0 0 -3.3371 -0.3611 2.1413 C 0 0 0 0 0 0 -2.2909 -0.1629 3.2543 C 0 0 0 0 0 0 -2.7322 0.9098 4.2595 C 0 0 0 0 0 0 -3.0341 2.2275 3.5239 C 0 0 1 0 0 0 -2.1224 2.5635 3.0296 H 0 0 0 0 0 0 -4.1195 1.9856 2.4501 C 0 0 0 0 0 0 -3.4686 3.3184 4.5127 C 0 0 0 0 0 0 -4.5425 3.2283 5.1061 O 0 0 0 0 0 0 -2.6337 4.3510 4.6935 N 0 0 0 0 0 0 -2.9584 5.3721 5.5838 N 0 0 0 0 0 0 1.9117 4.5057 0.0890 H 0 0 0 0 0 0 0.5495 5.4569 0.7141 H 0 0 0 0 0 0 1.5672 4.5221 1.8307 H 0 0 0 0 0 0 -1.6868 4.2360 0.1703 H 0 0 0 0 0 0 -0.0783 0.2409 0.6456 H 0 0 0 0 0 0 -4.2369 -0.8129 2.5608 H 0 0 0 0 0 0 -2.9711 -1.0618 1.3895 H 0 0 0 0 0 0 -1.3306 0.1141 2.8217 H 0 0 0 0 0 0 -2.1244 -1.1084 3.7722 H 0 0 0 0 0 0 -1.9547 1.0599 5.0095 H 0 0 0 0 0 0 -3.6200 0.5692 4.7958 H 0 0 0 0 0 0 -4.3344 2.9045 1.9026 H 0 0 0 0 0 0 -5.0585 1.6919 2.9228 H 0 0 0 0 0 0 -1.7414 4.3896 4.2221 H 0 0 0 0 0 0 -3.5345 6.0609 5.1028 H 0 0 0 0 0 0 -3.5420 4.9679 6.3178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC02537711 > 14_S_17_16_13_15 > -10.0273 > 8.01921e-05 > 1 > 10_S_7_16_11 > 14_S_17_16_13_15 > 10_S_7_16_11 > 14_S_17_16_13_15 > ZINC02537711-1180 $$$$ ZINC02541278 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.1494 2.9457 -2.4023 C 0 0 0 0 0 0 -0.1545 2.4932 -1.5701 C 0 0 0 0 0 0 -0.5098 1.2488 -1.0427 N 0 0 0 0 0 0 -1.7345 0.9180 -1.6031 C 0 0 0 0 0 0 -2.1378 1.9300 -2.4090 C 0 0 0 0 0 0 -3.3512 1.8848 -3.1135 N 0 0 0 0 0 0 -4.0685 0.8090 -2.9590 C 0 0 0 0 0 0 -3.6927 -0.2734 -2.1359 N 0 0 0 0 0 0 -4.2787 -1.0833 -2.0501 H 0 0 0 0 0 0 -2.5451 -0.2965 -1.4257 C 0 0 0 0 0 0 -2.2172 -1.2370 -0.7036 O 0 0 0 0 0 0 -5.2758 0.6257 -3.5902 N 0 0 0 0 0 0 0.2939 0.4232 -0.0803 C 0 0 2 0 0 0 0.3470 -0.5700 -0.5293 H 0 0 0 0 0 0 -0.3526 0.4719 1.3046 C 0 0 0 0 0 0 0.2846 1.7128 1.8879 C 0 0 2 0 0 0 -0.1940 2.6081 1.4865 H 0 0 0 0 0 0 1.7189 1.5809 1.3601 C 0 0 1 0 0 0 2.2642 0.8627 1.9758 H 0 0 0 0 0 0 1.5537 1.0183 0.0543 O 0 0 0 0 0 0 2.4770 2.9175 1.2885 C 0 0 0 0 0 0 3.8639 2.6975 1.1040 O 0 0 0 0 0 0 0.2055 1.7013 3.3009 O 0 0 0 0 0 0 -1.1531 3.8788 -2.9472 H 0 0 0 0 0 0 0.7888 2.9461 -1.3064 H 0 0 0 0 0 0 -5.6369 1.3373 -4.2087 H 0 0 0 0 0 0 -5.8709 -0.1832 -3.5247 H 0 0 0 0 0 0 -1.4407 0.5083 1.2554 H 0 0 0 0 0 0 -0.0518 -0.4234 1.8506 H 0 0 0 0 0 0 2.0830 3.5532 0.4964 H 0 0 0 0 0 0 2.3467 3.4571 2.2277 H 0 0 0 0 0 0 4.3012 3.5319 1.0360 H 0 0 0 0 0 0 -0.7048 1.7093 3.5562 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC02541278 > 13_S_20_3_15_14 > 16_R_23_18_15_17 > 18_S_20_16_21_19 > 2.247 > 0.000200394 > 1 > 13_S_20_3_15_14 > 16_R_23_18_15_17 > 18_S_20_16_21_19 > 13_S_20_3_15_14 > 16_R_23_18_15_17 > 18_S_20_16_21_19 > ZINC02541278-1181 $$$$ ZINC02541278 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.3455 2.8970 -2.9222 C 0 0 0 0 0 0 -0.3945 2.7496 -1.9430 C 0 0 0 0 0 0 -0.6757 1.6245 -1.1760 N 0 0 0 0 0 0 -1.8066 1.0184 -1.6859 C 0 0 0 0 0 0 -2.2553 1.7984 -2.7831 C 0 0 0 0 0 0 -3.3431 1.4822 -3.4925 N 0 0 0 0 0 0 -3.9449 0.3733 -3.0826 C 0 0 0 0 0 0 -3.6343 -0.4413 -2.0823 N 0 0 0 0 0 0 -2.7866 -1.6923 -0.3371 H 0 0 0 0 0 0 -2.5464 -0.1289 -1.3656 C 0 0 0 0 0 0 -2.2007 -0.9512 -0.3378 O 0 0 0 0 0 0 -5.0486 0.0222 -3.7903 N 0 0 0 0 0 0 0.1061 1.1386 -0.0022 C 0 0 2 0 0 0 0.2664 0.0678 -0.1492 H 0 0 0 0 0 0 -0.5890 1.4995 1.3002 C 0 0 0 0 0 0 0.5854 1.5478 2.2681 C 0 0 2 0 0 0 0.4887 2.4052 2.9359 H 0 0 0 0 0 0 1.8344 1.6600 1.3572 C 0 0 1 0 0 0 2.4061 0.7298 1.3871 H 0 0 0 0 0 0 1.3016 1.8331 0.0465 O 0 0 0 0 0 0 2.7362 2.8604 1.6945 C 0 0 0 0 0 0 3.9959 2.7328 1.0608 O 0 0 0 0 0 0 0.6235 0.3601 3.0383 O 0 0 0 0 0 0 -1.4126 3.6678 -3.6733 H 0 0 0 0 0 0 0.4709 3.3591 -1.7168 H 0 0 0 0 0 0 -5.4269 0.6972 -4.4345 H 0 0 0 0 0 0 -5.6489 -0.6907 -3.4109 H 0 0 0 0 0 0 -1.0379 2.4886 1.1987 H 0 0 0 0 0 0 -1.3670 0.7780 1.5497 H 0 0 0 0 0 0 2.2576 3.7971 1.4068 H 0 0 0 0 0 0 2.9090 2.8995 2.7708 H 0 0 0 0 0 0 4.5134 3.5023 1.2411 H 0 0 0 0 0 0 -0.1682 0.2968 3.5513 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 10 11 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC02541278 > 13_S_20_3_15_14 > 16_R_23_18_15_17 > 18_S_20_16_21_19 > -71.8341 > 9.41869e-05 > 1 > 13_S_20_3_15_14 > 16_R_23_18_15_17 > 18_S_20_16_21_19 > 13_S_20_3_15_14 > 16_R_23_18_15_17 > 18_S_20_16_21_19 > ZINC02541278-1182 $$$$ ZINC02541278 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.2519 2.8098 -2.9755 C 0 0 0 0 0 0 -0.3194 2.6335 -1.9808 C 0 0 0 0 0 0 -0.6900 1.5553 -1.1696 N 0 0 0 0 0 0 -1.8799 1.0575 -1.6771 C 0 0 0 0 0 0 -2.2195 1.7977 -2.7532 C 0 0 0 0 0 0 -3.3476 1.4831 -3.4078 N 0 0 0 0 0 0 -4.1444 0.4208 -2.9827 C 0 0 0 0 0 0 -3.8781 -0.3289 -1.9529 N 0 0 0 0 0 0 -3.5581 2.0531 -4.2105 H 0 0 0 0 0 0 -2.7119 -0.0787 -1.2035 C 0 0 0 0 0 0 -2.3768 -0.7279 -0.2142 O 0 0 0 0 0 0 -5.2721 0.1894 -3.7270 N 0 0 0 0 0 0 0.0677 1.0450 0.0134 C 0 0 2 0 0 0 0.1358 -0.0401 -0.0974 H 0 0 0 0 0 0 -0.5727 1.5043 1.3110 C 0 0 0 0 0 0 0.6041 1.3970 2.2645 C 0 0 2 0 0 0 0.5513 2.1691 3.0331 H 0 0 0 0 0 0 1.8467 1.5475 1.3494 C 0 0 1 0 0 0 2.4844 0.6646 1.4278 H 0 0 0 0 0 0 1.3206 1.6395 0.0248 O 0 0 0 0 0 0 2.6590 2.8236 1.6355 C 0 0 0 0 0 0 3.9300 2.7618 1.0142 O 0 0 0 0 0 0 0.6007 0.1276 2.8924 O 0 0 0 0 0 0 -1.2220 3.5636 -3.7490 H 0 0 0 0 0 0 0.5940 3.1727 -1.7701 H 0 0 0 0 0 0 -5.5738 0.6923 -4.5443 H 0 0 0 0 0 0 -5.8902 -0.5690 -3.4762 H 0 0 0 0 0 0 -0.8840 2.5440 1.2014 H 0 0 0 0 0 0 -1.4384 0.8970 1.5756 H 0 0 0 0 0 0 2.1156 3.7095 1.3047 H 0 0 0 0 0 0 2.8222 2.9240 2.7093 H 0 0 0 0 0 0 4.3868 3.5752 1.1617 H 0 0 0 0 0 0 -0.2671 -0.0569 3.2209 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 9 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC02541278 > 13_S_20_3_15_14 > 16_R_23_18_15_17 > 18_S_20_16_21_19 > -9.61244 > 0.000100739 > 1 > 13_S_20_3_15_14 > 16_R_23_18_15_17 > 18_S_20_16_21_19 > 13_S_20_3_15_14 > 16_R_23_18_15_17 > 18_S_20_16_21_19 > ZINC02541278-1183 $$$$ ZINC02541281 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.5795 4.8115 -3.4056 C 0 0 0 0 0 0 0.4666 5.0993 -4.7283 C 0 0 0 0 0 0 0.4886 6.5167 -5.1397 C 0 0 0 0 0 0 0.3828 6.9799 -6.2735 O 0 0 0 0 0 0 0.6547 7.4252 -4.0972 N 0 0 0 0 0 0 0.6826 8.3946 -4.3610 H 0 0 0 0 0 0 0.7902 7.1177 -2.7546 C 0 0 0 0 0 0 0.9596 8.0118 -1.9310 O 0 0 0 0 0 0 0.7357 5.7611 -2.4046 N 0 0 0 0 0 0 0.9340 5.3690 -0.9619 C 0 0 2 0 0 0 0.5123 6.1692 -0.3488 H 0 0 0 0 0 0 2.4290 5.1024 -0.7038 C 0 0 2 0 0 0 3.0552 5.5211 -1.4936 H 0 0 0 0 0 0 2.4977 3.5820 -0.6526 C 0 0 2 0 0 0 2.6533 3.1921 -1.6608 H 0 0 0 0 0 0 1.0977 3.2082 -0.1450 C 0 0 1 0 0 0 1.0583 3.3282 0.9398 H 0 0 0 0 0 0 0.2402 4.1741 -0.7394 O 0 0 0 0 0 0 0.6198 1.8129 -0.5688 C 0 0 0 0 0 0 -0.5682 1.5139 0.1316 O 0 0 0 0 0 0 3.5459 3.1646 0.2260 O 0 0 0 0 0 0 2.8758 5.5817 0.5486 O 0 0 0 0 0 0 0.3344 3.9849 -5.6688 C 0 0 0 0 0 0 0.2994 3.9957 -7.0151 C 0 0 0 0 0 0 0.1716 2.7087 -7.8623 C 0 0 0 0 0 0 0.7167 1.6901 -7.3815 O 0 0 0 0 0 0 0.5629 3.7696 -3.1255 H 0 0 0 0 0 0 1.3658 1.0594 -0.3145 H 0 0 0 0 0 0 0.4513 1.7552 -1.6454 H 0 0 0 0 0 0 -1.2053 2.1790 -0.0945 H 0 0 0 0 0 0 3.6245 2.2217 0.1777 H 0 0 0 0 0 0 3.4221 4.8596 0.8555 H 0 0 0 0 0 0 0.2569 2.9947 -5.2426 H 0 0 0 0 0 0 0.3642 4.9146 -7.5733 H 0 0 0 0 0 0 -0.5055 2.8062 -8.9057 O 0 5 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 24 2 0 0 0 23 33 1 0 0 0 24 25 1 0 0 0 24 34 1 0 0 0 25 26 2 0 0 0 25 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC02541281 > 10_S_18_9_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > -3.59759 > 0.00011249 > 1 > 10_S_18_9_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 10_S_18_9_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > ZINC02541281-1184 $$$$ ZINC02541283 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.0196 4.7185 1.1113 C 0 0 0 0 0 0 2.7733 3.3442 0.5161 C 0 0 0 0 0 0 1.5620 2.7540 0.5498 C 0 0 0 0 0 0 1.3520 1.5081 0.0071 N 0 0 0 0 0 0 2.4939 0.8345 -0.5868 C 0 0 0 0 0 0 3.6666 1.3693 -0.6509 N 0 0 0 0 0 0 3.8986 2.6424 -0.1202 C 0 0 0 0 0 0 5.0115 3.1568 -0.1914 O 0 0 0 0 0 0 2.2523 -0.4164 -1.1032 N 0 0 0 0 0 0 -0.0130 0.9031 0.0583 C 0 0 2 0 0 0 0.0523 -0.1770 0.1947 H 0 0 0 0 0 0 -0.8378 1.2242 -1.1981 C 0 0 0 0 0 0 -2.0380 1.9904 -0.6652 C 0 0 2 0 0 0 -1.8178 3.0594 -0.6492 H 0 0 0 0 0 0 -2.1499 1.4636 0.7679 C 0 0 1 0 0 0 -2.5725 0.4563 0.7673 H 0 0 0 0 0 0 -0.7807 1.4121 1.1453 O 0 0 0 0 0 0 -2.9220 2.3894 1.7213 C 0 0 0 0 0 0 -3.2165 1.7066 2.9256 O 0 0 0 0 0 0 -3.1941 1.7384 -1.4430 O 0 0 0 0 0 0 3.3714 5.4023 0.3380 H 0 0 0 0 0 0 2.1183 5.1357 1.5590 H 0 0 0 0 0 0 3.7901 4.6571 1.8807 H 0 0 0 0 0 0 0.7402 3.2743 1.0163 H 0 0 0 0 0 0 1.4202 -0.9646 -0.9754 H 0 0 0 0 0 0 3.0170 -0.9384 -1.5059 H 0 0 0 0 0 0 -0.2852 1.7993 -1.9423 H 0 0 0 0 0 0 -1.1485 0.2893 -1.6665 H 0 0 0 0 0 0 -2.3572 3.2996 1.9258 H 0 0 0 0 0 0 -3.8657 2.6867 1.2614 H 0 0 0 0 0 0 -3.6514 2.3000 3.5189 H 0 0 0 0 0 0 -3.1014 2.1527 -2.2887 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC02541283 > 10_S_17_4_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > 3.75962 > 7.58399e-05 > 1 > 10_S_17_4_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > 10_S_17_4_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > ZINC02541283-1185 $$$$ ZINC02541286 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.2042 8.9693 -2.4357 C 0 0 0 0 0 0 0.2407 7.6654 -2.0764 O 0 0 0 0 0 0 0.5328 6.7983 -3.0975 C 0 0 0 0 0 0 0.4124 7.1049 -4.3578 N 0 0 0 0 0 0 0.7364 6.1625 -5.3431 C 0 0 0 0 0 0 0.6338 6.4309 -6.5385 O 0 0 0 0 0 0 1.2030 4.8433 -4.8961 C 0 0 0 0 0 0 1.3170 4.5655 -3.5844 C 0 0 0 0 0 0 1.0030 5.5073 -2.6331 N 0 0 0 0 0 0 1.1087 5.1671 -1.1733 C 0 0 2 0 0 0 0.5502 5.9238 -0.6210 H 0 0 0 0 0 0 2.5762 5.0605 -0.7326 C 0 0 2 0 0 0 3.2669 5.2623 -1.5532 H 0 0 0 0 0 0 2.6803 3.6169 -0.2347 C 0 0 2 0 0 0 3.0825 2.9866 -1.0299 H 0 0 0 0 0 0 1.2187 3.2341 0.0466 C 0 0 1 0 0 0 0.9097 3.6336 1.0153 H 0 0 0 0 0 0 0.5240 3.9154 -0.9871 O 0 0 0 0 0 0 0.9294 1.7265 -0.0633 C 0 0 0 0 0 0 -0.2631 1.4095 0.6260 O 0 0 0 0 0 0 3.5105 3.5501 0.9262 O 0 0 0 0 0 0 2.8685 5.9008 0.3601 O 0 0 0 0 0 0 1.5214 3.8962 -5.7950 F 0 0 0 0 0 0 0.5483 9.5055 -3.0167 H 0 0 0 0 0 0 -1.1342 8.9345 -3.0061 H 0 0 0 0 0 0 -0.3942 9.5465 -1.5311 H 0 0 0 0 0 0 1.6531 3.5869 -3.2799 H 0 0 0 0 0 0 1.7366 1.1508 0.3906 H 0 0 0 0 0 0 0.8605 1.4199 -1.1080 H 0 0 0 0 0 0 -0.5524 0.5458 0.3719 H 0 0 0 0 0 0 3.4459 2.6842 1.3040 H 0 0 0 0 0 0 3.3139 5.3052 0.9637 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC02541286 > 10_S_18_9_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 37.796 > 0.000104491 > 1 > 10_S_18_9_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 10_S_18_9_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > ZINC02541286-1186 $$$$ ZINC02541296 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.4855 -2.5896 -0.0670 C 0 0 0 0 0 0 0.3374 -1.1281 -0.1159 C 0 0 0 0 0 0 0.2037 0.0851 -0.1527 C 0 0 0 0 0 0 0.0918 1.5108 -0.2001 C 0 0 0 0 0 0 1.1595 2.3405 -0.1627 C 0 0 0 0 0 0 1.0135 3.7203 -0.2128 N 0 0 0 0 0 0 -0.2731 4.2867 -0.2951 C 0 0 0 0 0 0 -0.4268 5.5031 -0.3376 O 0 0 0 0 0 0 -1.3402 3.4331 -0.3361 N 0 0 0 0 0 0 -1.2233 2.1244 -0.2928 C 0 0 0 0 0 0 -2.3671 1.4242 -0.3390 N 0 0 0 0 0 0 2.1888 4.6683 -0.1559 C 0 0 2 0 0 0 1.9356 5.3917 0.6215 H 0 0 0 0 0 0 2.4555 5.2934 -1.5471 C 0 0 2 0 0 0 1.5964 5.2258 -2.2172 H 0 0 0 0 0 0 3.6160 4.4464 -2.0267 C 0 0 2 0 0 0 3.2453 3.5038 -2.4330 H 0 0 0 0 0 0 4.3839 4.1937 -0.7289 C 0 0 1 0 0 0 4.9242 5.0950 -0.4318 H 0 0 0 0 0 0 3.3332 3.9439 0.2007 O 0 0 0 0 0 0 5.3230 2.9804 -0.7992 C 0 0 0 0 0 0 6.1863 2.9673 0.3222 O 0 0 0 0 0 0 4.3354 5.1562 -3.0163 O 0 0 0 0 0 0 2.9235 6.6388 -1.4188 O 0 0 0 0 0 0 1.8821 7.5875 -1.2329 C 0 0 0 0 0 0 -0.1147 -2.9958 0.7474 H 0 0 0 0 0 0 0.1533 -3.0277 -1.0084 H 0 0 0 0 0 0 1.5312 -2.8498 0.0977 H 0 0 0 0 0 0 2.1438 1.9008 -0.0909 H 0 0 0 0 0 0 -2.3631 0.4175 -0.2987 H 0 0 0 0 0 0 -3.2312 1.9418 -0.3972 H 0 0 0 0 0 0 4.7585 2.0493 -0.8586 H 0 0 0 0 0 0 5.9367 3.0461 -1.6991 H 0 0 0 0 0 0 6.7765 2.2327 0.2489 H 0 0 0 0 0 0 4.2853 6.0698 -2.7544 H 0 0 0 0 0 0 1.1468 7.5371 -2.0373 H 0 0 0 0 0 0 1.3678 7.4475 -0.2823 H 0 0 0 0 0 0 2.3031 8.5928 -1.2306 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 3 0 0 0 3 4 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 25 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 M END > ZINC02541296 > 12_S_20_6_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 6.66036 > 0.000119125 > 1 > 12_S_20_6_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_6_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC02541296-1187 $$$$ ZINC02541304 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -5.1683 4.3709 -1.3013 C 0 0 0 0 0 0 -4.7922 3.8321 0.0763 C 0 0 2 0 0 0 -5.6155 3.2496 0.4929 H 0 0 0 0 0 0 -4.6793 5.0309 0.8274 O 0 0 0 0 0 0 -5.7961 5.8524 0.5119 C 0 0 2 0 0 0 -6.6583 5.5179 1.0931 H 0 0 0 0 0 0 -6.0329 5.5854 -0.9913 C 0 0 2 0 0 0 -5.7253 6.4341 -1.6043 H 0 0 0 0 0 0 -7.3918 5.2814 -1.2513 O 0 0 0 0 0 0 -5.4505 7.3148 0.8408 C 0 0 0 0 0 0 -5.6201 7.5654 2.2240 O 0 0 0 0 0 0 -3.5107 3.0050 0.0580 C 0 0 0 0 0 0 -3.5061 1.5821 0.0077 C 0 0 0 0 0 0 -2.3556 0.8764 -0.0456 N 0 0 0 0 0 0 -1.2086 1.5899 -0.0483 C 0 0 0 0 0 0 -1.2038 3.0101 -0.0059 C 0 0 0 0 0 0 -2.3558 3.7137 0.0386 N 0 0 0 0 0 0 0.2911 3.8775 -0.0215 Cl 0 0 0 0 0 0 -0.0775 0.8743 -0.0976 N 0 0 0 0 0 0 -4.6179 0.8376 -0.0040 N 0 0 0 0 0 0 -4.2657 4.7088 -1.8129 H 0 0 0 0 0 0 -5.6417 3.6183 -1.9324 H 0 0 0 0 0 0 -7.5213 5.2084 -2.1853 H 0 0 0 0 0 0 -4.4306 7.5478 0.5320 H 0 0 0 0 0 0 -6.1174 7.9860 0.2982 H 0 0 0 0 0 0 -5.2272 8.3980 2.4362 H 0 0 0 0 0 0 -0.1046 -0.1325 -0.0621 H 0 0 0 0 0 0 0.8223 1.3296 -0.0398 H 0 0 0 0 0 0 -4.5152 -0.1621 0.0921 H 0 0 0 0 0 0 -5.5094 1.2208 0.2711 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 12 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC02541304 > 2_S_4_12_1_3 > 5_S_4_7_10_6 > 7_R_9_5_1_8 > 47.3487 > 7.79574e-05 > 1 > 2_S_4_12_1_3 > 5_S_4_7_10_6 > 7_R_9_5_1_8 > 2_S_4_12_1_3 > 5_S_4_7_10_6 > 7_R_9_5_1_8 > ZINC02541304-1188 $$$$ ZINC02541310 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.4741 3.9055 0.0985 C 0 0 0 0 0 0 1.0828 3.2995 0.0020 C 0 0 0 0 0 0 -0.0757 4.0246 -0.0160 C 0 0 0 0 0 0 -1.3587 3.3008 -0.1199 C 0 0 0 0 0 0 -2.4810 3.8059 -0.1284 O 0 0 0 0 0 0 -1.2624 1.9123 -0.1906 N 0 0 0 0 0 0 -2.1241 1.3959 -0.2672 H 0 0 0 0 0 0 -0.0841 1.1888 -0.1683 C 0 0 0 0 0 0 -0.0713 -0.0333 -0.2323 O 0 0 0 0 0 0 1.0894 1.9188 -0.0656 N 0 0 0 0 0 0 1.9428 1.3792 -0.0578 H 0 0 0 0 0 0 -0.0946 5.5577 0.0385 C 0 0 2 0 0 0 0.9151 5.9588 -0.0437 H 0 0 0 0 0 0 -0.7375 6.1417 1.2978 C 0 0 0 0 0 0 -1.0744 7.5556 0.8647 C 0 0 2 0 0 0 -1.9512 7.9420 1.3870 H 0 0 0 0 0 0 -1.3097 7.4307 -0.6565 C 0 0 1 0 0 0 -0.7607 8.2038 -1.1978 H 0 0 0 0 0 0 -0.8370 6.1352 -1.0272 O 0 0 0 0 0 0 -2.7969 7.4623 -1.0405 C 0 0 0 0 0 0 -2.8975 7.4683 -2.4483 O 0 0 0 0 0 0 0.0256 8.4073 1.1344 O 0 0 0 0 0 0 3.2556 3.1458 0.1369 H 0 0 0 0 0 0 2.6713 4.5392 -0.7673 H 0 0 0 0 0 0 2.5615 4.5163 0.9978 H 0 0 0 0 0 0 -1.6614 5.6174 1.5425 H 0 0 0 0 0 0 -0.0873 6.0888 2.1714 H 0 0 0 0 0 0 -3.3254 6.6003 -0.6300 H 0 0 0 0 0 0 -3.2777 8.3612 -0.6534 H 0 0 0 0 0 0 -2.3646 6.7474 -2.7577 H 0 0 0 0 0 0 0.0747 8.5662 2.0650 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC02541310 > 12_S_19_3_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 8.61644 > 5.57715e-05 > 1 > 12_S_19_3_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 12_S_19_3_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > ZINC02541310-1189 $$$$ ZINC02541965 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.1677 4.1184 2.6596 C 0 0 0 0 0 0 -0.9048 2.8184 2.7599 C 0 0 0 0 0 0 -0.4876 1.5996 3.2245 C 0 0 0 0 0 0 -1.5995 0.7874 3.0314 N 0 0 0 0 0 0 -2.6241 1.4866 2.4866 N 0 0 0 0 0 0 -2.2202 2.7052 2.3194 N 0 0 0 0 0 0 -1.7869 -0.5783 3.3455 C 0 0 0 0 0 0 -2.2110 -1.5509 2.3920 C 0 0 0 0 0 0 -2.3302 -2.7207 2.9607 N 0 0 0 0 0 0 -1.9790 -2.4990 4.3032 O 0 0 0 0 0 0 -1.6510 -1.1492 4.5180 N 0 0 0 0 0 0 -2.4811 -1.3680 1.0274 N 0 0 0 0 0 0 0.7850 1.0739 3.7534 C 0 0 0 0 0 0 1.1519 -0.0787 3.5262 O 0 0 0 0 0 0 1.4899 1.9076 4.5242 N 0 0 0 0 0 0 2.6932 1.5027 5.0860 N 0 0 0 0 0 0 3.5151 2.3657 5.7846 C 0 0 0 0 0 0 3.3295 3.6585 6.0531 C 0 0 0 0 0 0 4.4658 4.2479 6.8423 C 0 0 0 0 0 0 5.4426 3.0658 7.0353 C 0 0 0 0 0 0 4.8099 1.8396 6.3396 C 0 0 0 0 0 0 0.8692 3.9670 2.3588 H 0 0 0 0 0 0 -0.1691 4.6466 3.6128 H 0 0 0 0 0 0 -0.6265 4.7766 1.9209 H 0 0 0 0 0 0 -2.3091 -0.4846 0.5697 H 0 0 0 0 0 0 -2.6922 -2.1632 0.4442 H 0 0 0 0 0 0 1.1760 2.8343 4.7646 H 0 0 0 0 0 0 2.9450 0.5319 4.9239 H 0 0 0 0 0 0 2.4786 4.2538 5.7582 H 0 0 0 0 0 0 4.1037 4.6329 7.7962 H 0 0 0 0 0 0 4.9265 5.0666 6.2884 H 0 0 0 0 0 0 5.6026 2.8668 8.0958 H 0 0 0 0 0 0 6.4165 3.2952 6.6009 H 0 0 0 0 0 0 4.6232 1.0307 7.0473 H 0 0 0 0 0 0 5.4461 1.4622 5.5378 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC02541965 > 7.96381 > 0.000106545 > 1 > ZINC02541965-1190 $$$$ ZINC02541966 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.2677 2.9402 0.2374 C 0 0 0 0 0 0 -1.0697 2.0590 1.1450 C 0 0 0 0 0 0 -0.7034 0.9337 1.8342 C 0 0 0 0 0 0 -1.8812 0.5490 2.4654 N 0 0 0 0 0 0 -2.8915 1.4026 2.1719 N 0 0 0 0 0 0 -2.4176 2.3120 1.3816 N 0 0 0 0 0 0 -2.1248 -0.5320 3.3434 C 0 0 0 0 0 0 -3.1518 -1.4988 3.1303 C 0 0 0 0 0 0 -3.1704 -2.3631 4.1095 N 0 0 0 0 0 0 -2.1400 -1.9461 4.9692 O 0 0 0 0 0 0 -1.5075 -0.7945 4.4699 N 0 0 0 0 0 0 -4.0519 -1.5866 2.0575 N 0 0 0 0 0 0 0.5379 0.1442 1.9417 C 0 0 0 0 0 0 0.5165 -1.0804 2.0614 O 0 0 0 0 0 0 1.6783 0.8410 1.9443 N 0 0 0 0 0 0 2.9018 0.1919 2.0608 N 0 0 0 0 0 0 4.1206 0.8282 1.8928 C 0 0 0 0 0 0 4.2656 2.1408 1.6148 C 0 0 0 0 0 0 5.6078 2.8249 1.4183 C 0 0 0 0 0 0 6.7912 1.9504 1.8668 C 0 0 0 0 0 0 6.6012 0.4930 1.4282 C 0 0 0 0 0 0 5.3175 -0.1004 2.0326 C 0 0 0 0 0 0 0.4167 2.3590 -0.3808 H 0 0 0 0 0 0 0.3198 3.6607 0.8060 H 0 0 0 0 0 0 -0.9132 3.5047 -0.4365 H 0 0 0 0 0 0 -3.9846 -0.9701 1.2608 H 0 0 0 0 0 0 -4.6768 -2.3750 1.9869 H 0 0 0 0 0 0 1.7079 1.8472 1.9098 H 0 0 0 0 0 0 2.8435 -0.8078 2.2327 H 0 0 0 0 0 0 3.4056 2.7810 1.4944 H 0 0 0 0 0 0 5.7053 3.0704 0.3603 H 0 0 0 0 0 0 5.6161 3.7688 1.9641 H 0 0 0 0 0 0 7.7242 2.3509 1.4683 H 0 0 0 0 0 0 6.8805 1.9875 2.9536 H 0 0 0 0 0 0 6.5490 0.4461 0.3395 H 0 0 0 0 0 0 7.4631 -0.1071 1.7222 H 0 0 0 0 0 0 5.4749 -0.2794 3.0972 H 0 0 0 0 0 0 5.1047 -1.0696 1.5791 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC02541966 > -1.98121 > 9.17722e-05 > 1 > ZINC02541966-1191 $$$$ ZINC02545755 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 -3.0373 1.2110 0.3718 C 0 0 0 0 0 0 -2.5628 -0.1167 -0.1388 C 0 0 0 0 0 0 -1.3169 -0.6022 -0.4374 C 0 0 0 0 0 0 -1.4147 -1.9358 -0.8175 N 0 0 0 0 0 0 -2.6604 -2.2814 -0.8049 N 0 0 0 0 0 0 -3.3855 -1.2102 -0.3916 N 0 0 0 0 0 0 -4.7966 -1.3062 -0.2861 C 0 0 0 0 0 0 -5.5025 -2.4948 0.0875 C 0 0 0 0 0 0 -6.7901 -2.2752 0.0917 N 0 0 0 0 0 0 -6.9230 -0.9282 -0.2801 O 0 0 0 0 0 0 -5.6644 -0.3473 -0.5069 N 0 0 0 0 0 0 -4.9888 -3.7526 0.4385 N 0 0 0 0 0 0 -0.0212 0.1009 -0.3526 C 0 0 0 0 0 0 1.1111 -0.5587 -0.0450 C 0 0 0 0 0 0 -0.0614 1.4498 -0.6722 N 0 0 0 0 0 0 1.1508 2.1494 -0.8187 O 0 0 0 0 0 0 -3.3834 1.8428 -0.4463 H 0 0 0 0 0 0 -3.8596 1.0931 1.0778 H 0 0 0 0 0 0 -2.2432 1.7389 0.9004 H 0 0 0 0 0 0 -3.9972 -3.9455 0.4336 H 0 0 0 0 0 0 -5.6109 -4.5090 0.6804 H 0 0 0 0 0 0 2.0692 -0.0643 0.0064 H 0 0 0 0 0 0 1.0917 -1.6178 0.1680 H 0 0 0 0 0 0 -0.8639 1.8936 -1.1032 H 0 0 0 0 0 0 1.5553 1.8147 -1.6077 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 20 1 0 0 0 12 21 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 22 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 M END > ZINC02545755 > 17.5674 > 0.00023388 > 1 > ZINC02545755-1192 $$$$ ZINC02558156 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 8.3192 2.0851 -0.4098 C 0 0 0 0 0 0 6.9260 1.8196 -0.3474 O 0 0 0 0 0 0 6.3501 1.0874 -1.3638 C 0 0 0 0 0 0 7.0668 0.5383 -2.4559 C 0 0 0 0 0 0 6.3950 -0.2002 -3.4608 C 0 0 0 0 0 0 5.0037 -0.3856 -3.3544 C 0 0 0 0 0 0 4.2696 0.1417 -2.2751 C 0 0 0 0 0 0 4.9584 0.8856 -1.2856 C 0 0 0 0 0 0 2.9117 -0.1077 -2.2691 O 0 0 0 0 0 0 2.1820 0.2091 -1.1251 C 0 0 2 0 0 0 2.6721 -0.1993 -0.2370 H 0 0 0 0 0 0 0.7793 -0.4050 -1.3258 C 0 0 2 0 0 0 0.3576 -0.0206 -2.2568 H 0 0 0 0 0 0 -0.0768 -0.0132 -0.1173 C 0 0 1 0 0 0 0.3486 -0.4455 0.7916 H 0 0 0 0 0 0 -0.1362 1.5086 -0.0015 C 0 0 2 0 0 0 -0.6124 1.9402 -0.8839 H 0 0 0 0 0 0 1.3086 2.0357 0.1420 C 0 0 1 0 0 0 1.7615 1.6325 1.0505 H 0 0 0 0 0 0 2.0326 1.5950 -1.0091 O 0 0 0 0 0 0 1.3894 3.5697 0.1665 C 0 0 0 0 0 0 2.6709 3.9716 0.6182 O 0 0 0 0 0 0 -0.9371 1.7616 1.1302 O 0 0 0 0 0 0 -1.3806 -0.5301 -0.2980 O 0 0 0 0 0 0 0.8168 -1.8201 -1.3487 O 0 0 0 0 0 0 7.0129 -0.7651 -4.5563 O 0 0 0 0 0 0 8.4126 -0.5823 -4.7102 C 0 0 0 0 0 0 8.9023 1.1638 -0.3764 H 0 0 0 0 0 0 8.5785 2.6469 -1.3081 H 0 0 0 0 0 0 8.6083 2.6886 0.4505 H 0 0 0 0 0 0 8.1314 0.6856 -2.5234 H 0 0 0 0 0 0 4.4896 -0.9475 -4.1200 H 0 0 0 0 0 0 4.4376 1.3325 -0.4515 H 0 0 0 0 0 0 1.1796 3.9875 -0.8189 H 0 0 0 0 0 0 0.6452 3.9726 0.8554 H 0 0 0 0 0 0 2.7308 4.9133 0.5671 H 0 0 0 0 0 0 -1.6447 1.1273 1.0618 H 0 0 0 0 0 0 -1.2402 -1.4171 -0.6139 H 0 0 0 0 0 0 1.4621 -2.0629 -2.0005 H 0 0 0 0 0 0 8.7412 -1.0769 -5.6242 H 0 0 0 0 0 0 8.6698 0.4743 -4.7971 H 0 0 0 0 0 0 8.9659 -1.0234 -3.8801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC02558156 > 10_R_9_20_12_11 > 12_S_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 43.4562 > 5.85923e-05 > 1 > 10_R_9_20_12_11 > 12_S_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 10_R_9_20_12_11 > 12_S_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC02558156-1193 $$$$ ZINC02558164 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.6499 5.2599 1.2196 C 0 0 0 0 0 0 1.4737 4.0227 0.3549 C 0 0 0 0 0 0 1.7403 4.0319 -0.8450 O 0 0 0 0 0 0 1.0148 2.9716 1.0466 O 0 0 0 0 0 0 0.7917 1.7319 0.3841 C 0 0 2 0 0 0 0.4202 1.8724 -0.6330 H 0 0 0 0 0 0 -0.2262 0.9315 1.1664 C 0 0 0 0 0 0 0.1248 -0.4985 0.7647 C 0 0 2 0 0 0 -0.2723 -1.2698 1.4266 H 0 0 0 0 0 0 1.5167 -0.5048 0.6908 O 0 0 0 0 0 0 2.0227 0.8053 0.3907 C 0 0 1 0 0 0 2.6906 1.0895 1.2054 H 0 0 0 0 0 0 2.7893 0.8113 -0.9450 C 0 0 0 0 0 0 3.9822 0.0599 -0.8223 O 0 0 0 0 0 0 -0.3926 -0.8656 -0.5936 N 0 0 0 0 0 0 0.2856 -1.5088 -1.6042 C 0 0 0 0 0 0 -0.4215 -1.7321 -2.6748 N 0 0 0 0 0 0 -1.6960 -1.2879 -2.3391 C 0 0 0 0 0 0 -1.6966 -0.7867 -1.0519 C 0 0 0 0 0 0 -2.7817 -0.3057 -0.3671 N 0 0 0 0 0 0 -3.9029 -0.3232 -1.0576 C 0 0 0 0 0 0 -3.9971 -0.7879 -2.3606 N 0 0 0 0 0 0 -4.8591 -0.7949 -2.8780 H 0 0 0 0 0 0 -2.9235 -1.2996 -3.0886 C 0 0 0 0 0 0 -3.1357 -1.6855 -4.2365 O 0 0 0 0 0 0 -5.0055 0.1350 -0.4624 N 0 0 0 0 0 0 2.3700 5.0652 2.0138 H 0 0 0 0 0 0 2.0123 6.0931 0.6178 H 0 0 0 0 0 0 0.6992 5.5438 1.6699 H 0 0 0 0 0 0 -1.2568 1.2061 0.9565 H 0 0 0 0 0 0 -0.0546 1.0288 2.2390 H 0 0 0 0 0 0 2.1788 0.4379 -1.7659 H 0 0 0 0 0 0 3.0687 1.8316 -1.2075 H 0 0 0 0 0 0 4.4568 0.1038 -1.6393 H 0 0 0 0 0 0 1.3272 -1.7975 -1.5264 H 0 0 0 0 0 0 -4.9196 0.4632 0.4886 H 0 0 0 0 0 0 -5.9041 0.1566 -0.9177 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 26 36 1 0 0 0 26 37 1 0 0 0 M END > ZINC02558164 > 5_R_4_11_7_6 > 8_S_10_15_7_9 > 11_S_10_5_13_12 > -12.8352 > 0.000113752 > 1 > 5_R_4_11_7_6 > 8_S_10_15_7_9 > 11_S_10_5_13_12 > 5_R_4_11_7_6 > 8_S_10_15_7_9 > 11_S_10_5_13_12 > ZINC02558164-1194 $$$$ ZINC02558183 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 1.9629 -2.9676 -0.7236 C 0 0 0 0 0 0 2.5395 -1.7642 -0.5810 C 0 0 0 0 0 0 3.9947 -1.4234 -0.7738 C 0 0 1 0 0 0 4.2052 -1.3906 -1.8442 H 0 0 0 0 0 0 4.1210 -0.0328 -0.1611 C 0 0 1 0 0 0 4.7428 0.6289 -0.7659 H 0 0 0 0 0 0 2.6720 0.4757 -0.0465 C 0 0 2 0 0 0 2.5127 0.9668 0.9159 H 0 0 0 0 0 0 1.8337 -0.6763 -0.1547 O 0 0 0 0 0 0 2.4314 1.3990 -1.0966 O 0 0 0 0 0 0 1.1482 1.8885 -1.0258 N 0 0 0 0 0 0 0.0586 1.4142 -1.7175 C 0 0 0 0 0 0 -1.0590 2.0502 -1.4747 N 0 0 0 0 0 0 -0.6862 3.0193 -0.5456 C 0 0 0 0 0 0 0.7002 2.9341 -0.2480 C 0 0 0 0 0 0 1.4015 3.7165 0.6199 N 0 0 0 0 0 0 0.6085 4.6273 1.1917 C 0 0 0 0 0 0 -0.7028 4.8254 1.0077 N 0 0 0 0 0 0 -1.3803 4.0387 0.1463 C 0 0 0 0 0 0 -2.6871 4.2613 -0.0113 N 0 0 0 0 0 0 4.7306 -0.1859 1.1039 O 0 0 0 0 0 0 4.8422 -2.3677 -0.1221 O 0 0 0 0 0 0 0.9095 -3.1000 -0.5248 H 0 0 0 0 0 0 2.5271 -3.8341 -1.0331 H 0 0 0 0 0 0 0.1247 0.5804 -2.4015 H 0 0 0 0 0 0 1.0895 5.2922 1.8969 H 0 0 0 0 0 0 -3.2020 3.6758 -0.6523 H 0 0 0 0 0 0 -3.1303 5.0006 0.5091 H 0 0 0 0 0 0 5.0171 -1.0997 1.0719 H 0 0 0 0 0 0 4.6697 -3.2231 -0.4876 H 0 0 0 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 21 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 M END > ZINC02558183 > 3_R_22_2_5_4 > 5_S_21_7_3_6 > 7_R_10_9_5_8 > -7.04995 > 0.000126135 > 1 > 3_R_22_2_5_4 > 5_S_21_7_3_6 > 7_R_10_9_5_8 > 3_R_22_2_5_4 > 5_S_21_7_3_6 > 7_R_10_9_5_8 > ZINC02558183-1195 $$$$ ZINC02558588 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.6953 5.9987 0.6883 C 0 0 0 0 0 0 0.0903 5.0198 -0.0461 N 0 0 0 0 0 0 1.4587 5.2801 -0.5007 C 0 0 0 0 0 0 1.8344 3.9750 -1.1148 N 0 0 0 0 0 0 0.7862 3.1110 -0.9753 C 0 0 0 0 0 0 -0.2242 3.7137 -0.3553 C 0 0 0 0 0 0 -1.4568 2.9731 -0.0823 C 0 0 0 0 0 0 -2.4532 3.4199 0.4828 O 0 0 0 0 0 0 -1.4152 1.6941 -0.5200 N 0 0 0 0 0 0 -2.2400 1.1435 -0.3521 H 0 0 0 0 0 0 -0.3112 1.1147 -1.1742 C 0 0 0 0 0 0 0.7765 1.7873 -1.4131 N 0 0 0 0 0 0 3.1771 3.7062 -1.7087 C 0 0 2 0 0 0 3.7365 4.6313 -1.5634 H 0 0 0 0 0 0 3.0622 3.3059 -3.1845 C 0 0 2 0 0 0 2.0373 3.3890 -3.5505 H 0 0 0 0 0 0 3.5650 1.8641 -3.2019 C 0 0 2 0 0 0 2.7136 1.1825 -3.1785 H 0 0 0 0 0 0 4.3750 1.7496 -1.9007 C 0 0 1 0 0 0 5.4025 2.0774 -2.0715 H 0 0 0 0 0 0 3.7527 2.6543 -1.0012 O 0 0 0 0 0 0 4.3197 0.3584 -1.2578 C 0 0 0 0 0 0 5.2308 0.3240 -0.1817 O 0 0 0 0 0 0 4.3589 1.6273 -4.3681 O 0 0 0 0 0 0 3.9240 4.0640 -4.0035 O 0 0 0 0 0 0 -1.6430 6.1820 0.1805 H 0 0 0 0 0 0 -0.9143 5.6331 1.6922 H 0 0 0 0 0 0 -0.1663 6.9479 0.7770 H 0 0 0 0 0 0 2.1172 5.5229 0.3346 H 0 0 0 0 0 0 1.4885 6.0835 -1.2381 H 0 0 0 0 0 0 -0.4497 0.0705 -1.4582 H 0 0 0 0 0 0 3.3118 0.1316 -0.9066 H 0 0 0 0 0 0 4.6005 -0.4116 -1.9767 H 0 0 0 0 0 0 5.0325 1.0728 0.3661 H 0 0 0 0 0 0 4.6959 0.7435 -4.3294 H 0 0 0 0 0 0 4.3582 3.3794 -4.5141 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 M END > ZINC02558588 > 13_S_21_4_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 28.8002 > 4.81877e-05 > 1 > 13_S_21_4_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 13_S_21_4_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC02558588-1196 $$$$ ZINC02558588 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.6215 5.8990 0.7970 C 0 0 0 0 0 0 0.0684 4.9567 -0.0748 N 0 0 0 0 0 0 1.4426 5.2280 -0.4951 C 0 0 0 0 0 0 1.8056 3.9792 -1.2014 N 0 0 0 0 0 0 0.7478 3.0627 -1.1562 C 0 0 0 0 0 0 -0.2747 3.7100 -0.4664 C 0 0 0 0 0 0 -1.4661 2.9965 -0.2817 C 0 0 0 0 0 0 -2.4958 3.5887 0.3700 O 0 0 0 0 0 0 -1.6058 1.7500 -0.7479 N 0 0 0 0 0 0 -2.1808 4.4573 0.5606 H 0 0 0 0 0 0 -0.5638 1.2304 -1.3901 C 0 0 0 0 0 0 0.6099 1.8134 -1.6290 N 0 0 0 0 0 0 3.1514 3.7365 -1.7931 C 0 0 2 0 0 0 3.6711 4.6916 -1.7090 H 0 0 0 0 0 0 3.0429 3.2368 -3.2413 C 0 0 2 0 0 0 2.0208 3.2749 -3.6216 H 0 0 0 0 0 0 3.5814 1.8092 -3.1719 C 0 0 2 0 0 0 2.7491 1.1089 -3.0856 H 0 0 0 0 0 0 4.4151 1.8078 -1.8814 C 0 0 1 0 0 0 5.4262 2.1627 -2.0916 H 0 0 0 0 0 0 3.7695 2.7465 -1.0320 O 0 0 0 0 0 0 4.4257 0.4581 -1.1527 C 0 0 0 0 0 0 5.3588 0.5244 -0.0967 O 0 0 0 0 0 0 4.3615 1.5180 -4.3343 O 0 0 0 0 0 0 3.8842 3.9648 -4.1049 O 0 0 0 0 0 0 -1.5303 6.2757 0.3251 H 0 0 0 0 0 0 -0.8800 5.4355 1.7506 H 0 0 0 0 0 0 0.0132 6.7600 1.0143 H 0 0 0 0 0 0 2.0994 5.3945 0.3603 H 0 0 0 0 0 0 1.4933 6.0864 -1.1670 H 0 0 0 0 0 0 -0.6825 0.2249 -1.7646 H 0 0 0 0 0 0 3.4340 0.2138 -0.7684 H 0 0 0 0 0 0 4.7234 -0.3436 -1.8291 H 0 0 0 0 0 0 5.1449 1.2944 0.4136 H 0 0 0 0 0 0 4.6890 0.6323 -4.2648 H 0 0 0 0 0 0 4.3274 3.2634 -4.5846 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 9 2 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 11 31 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 M END > ZINC02558588 > 13_S_21_4_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > -48.1778 > 0.000138095 > 1 > 13_S_21_4_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 13_S_21_4_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC02558588-1197 $$$$ ZINC02558588 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.1258 6.0922 -0.4247 C 0 0 0 0 0 0 -0.2546 4.9437 -0.6184 N 0 0 0 0 0 0 1.0659 5.0711 -1.2323 C 0 0 0 0 0 0 1.6257 3.7002 -1.0434 N 0 0 0 0 0 0 0.7467 2.9670 -0.2971 C 0 0 0 0 0 0 -0.3466 3.6837 -0.0618 C 0 0 0 0 0 0 -1.4383 3.1130 0.7478 C 0 0 0 0 0 0 -2.4708 3.7367 0.9904 O 0 0 0 0 0 0 -1.2327 1.8046 1.2318 N 0 0 0 0 0 0 1.8006 1.2398 -0.0061 H 0 0 0 0 0 0 -0.1219 1.1758 0.9602 C 0 0 0 0 0 0 0.9176 1.6966 0.1970 N 0 0 0 0 0 0 3.0536 3.3597 -1.3379 C 0 0 2 0 0 0 3.6442 3.9040 -0.5985 H 0 0 0 0 0 0 3.3968 3.7065 -2.7938 C 0 0 2 0 0 0 2.5052 3.9343 -3.3794 H 0 0 0 0 0 0 4.0634 2.4287 -3.3197 C 0 0 2 0 0 0 3.3740 1.9207 -3.9969 H 0 0 0 0 0 0 4.2873 1.5768 -2.0602 C 0 0 1 0 0 0 5.2351 1.8430 -1.5868 H 0 0 0 0 0 0 3.2177 1.9802 -1.2239 O 0 0 0 0 0 0 4.1775 0.0616 -2.3015 C 0 0 0 0 0 0 4.6813 -0.6410 -1.1828 O 0 0 0 0 0 0 5.2847 2.7402 -3.9956 O 0 0 0 0 0 0 4.3373 4.7506 -2.8817 O 0 0 0 0 0 0 -2.1262 5.8768 -0.8017 H 0 0 0 0 0 0 -1.2054 6.3349 0.6356 H 0 0 0 0 0 0 -0.7480 6.9705 -0.9489 H 0 0 0 0 0 0 1.6758 5.8172 -0.7205 H 0 0 0 0 0 0 0.9813 5.3334 -2.2873 H 0 0 0 0 0 0 0.0598 0.1663 1.3326 H 0 0 0 0 0 0 3.1443 -0.2276 -2.5000 H 0 0 0 0 0 0 4.7682 -0.2242 -3.1725 H 0 0 0 0 0 0 4.5388 -1.5682 -1.3046 H 0 0 0 0 0 0 5.7118 1.9340 -4.2491 H 0 0 0 0 0 0 5.0400 4.3415 -3.3911 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 31 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 M END > ZINC02558588 > 13_S_21_4_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 51.2675 > 0.000125062 > 1 > 13_S_21_4_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 13_S_21_4_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC02558588-1198 $$$$ ZINC02558684 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 2.3561 1.2555 1.7839 C 0 0 0 0 0 0 1.8887 1.7677 0.5536 O 0 0 0 0 0 0 0.3040 1.7141 0.2222 P 0 0 0 0 0 0 -0.5909 2.1541 1.3258 O 0 0 0 0 0 0 0.1872 2.5766 -1.1434 O 0 0 0 0 0 0 -1.0779 3.0444 -1.5582 C 0 0 0 0 0 0 -0.0694 -0.2847 -0.4150 S 0 0 0 0 0 0 0.8188 -0.2892 -1.9948 C 0 0 0 0 0 0 2.2555 0.1391 -1.7846 C 0 0 0 0 0 0 2.6541 1.2164 -2.4506 N 0 0 0 0 0 0 3.9018 1.5292 -2.1704 C 0 0 0 0 0 0 4.7548 0.9074 -1.3778 N 0 0 0 0 0 0 4.2016 -0.1537 -0.8250 C 0 0 0 0 0 0 2.9810 -0.6255 -0.9710 N 0 0 0 0 0 0 4.9947 -0.8604 0.0219 N 0 0 0 0 0 0 4.3764 2.6342 -2.8008 N 0 0 0 0 0 0 3.4325 1.4050 1.8647 H 0 0 0 0 0 0 1.8722 1.7615 2.6204 H 0 0 0 0 0 0 2.1526 0.1867 1.8582 H 0 0 0 0 0 0 -1.4892 3.7327 -0.8184 H 0 0 0 0 0 0 -0.9889 3.5715 -2.5076 H 0 0 0 0 0 0 -1.7764 2.2167 -1.6845 H 0 0 0 0 0 0 0.7927 -1.2886 -2.4266 H 0 0 0 0 0 0 0.3163 0.3850 -2.6890 H 0 0 0 0 0 0 4.6979 -1.8029 0.2092 H 0 0 0 0 0 0 5.9817 -0.6844 -0.0638 H 0 0 0 0 0 0 5.1996 3.0427 -2.3924 H 0 0 0 0 0 0 3.6711 3.2564 -3.1574 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 6 20 1 0 0 0 6 21 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC02558684 > -290.886 > 8.87575e-05 > 1 > ZINC02558684-1199 $$$$ ZINC02565538 3D Structure written by MMmdl. 23 24 0 0 1 0 999 V2000 3.2004 -0.9687 -0.3587 C 0 0 0 0 0 0 2.9847 0.2470 -1.2151 C 0 0 0 0 0 0 2.0293 1.2237 -1.1298 C 0 0 0 0 0 0 2.3189 2.0551 -2.2027 N 0 0 0 0 0 0 3.4013 1.6048 -2.8836 N 0 0 0 0 0 0 3.8065 0.5204 -2.3046 N 0 0 0 0 0 0 1.6616 3.2329 -2.6275 C 0 0 0 0 0 0 1.3395 3.5129 -3.9914 C 0 0 0 0 0 0 0.7543 4.6766 -4.0895 N 0 0 0 0 0 0 0.6956 5.1565 -2.7709 O 0 0 0 0 0 0 1.2704 4.2357 -1.8785 N 0 0 0 0 0 0 1.5627 2.7147 -5.1234 N 0 0 0 0 0 0 0.8939 1.3903 -0.1728 C 0 0 0 0 0 0 -0.0849 0.4031 -0.3841 O 0 0 0 0 0 0 1.9417 -1.6002 -0.1913 O 0 0 0 0 0 0 3.8977 -1.6630 -0.8301 H 0 0 0 0 0 0 3.6128 -0.6957 0.6131 H 0 0 0 0 0 0 1.9181 1.7729 -5.0383 H 0 0 0 0 0 0 1.1911 2.9931 -6.0186 H 0 0 0 0 0 0 0.4254 2.3697 -0.2515 H 0 0 0 0 0 0 1.2609 1.3038 0.8504 H 0 0 0 0 0 0 0.3687 -0.4362 -0.3501 H 0 0 0 0 0 0 2.0913 -2.4396 0.2200 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 18 1 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 21 1 0 0 0 14 22 1 0 0 0 15 23 1 0 0 0 M END > ZINC02565538 > 4.08203 > 0.000142984 > 1 > ZINC02565538-1200 $$$$ ZINC02566691 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -2.0924 0.1857 0.2367 C 0 0 0 0 0 0 -2.1056 1.6882 0.4819 C 0 0 0 0 0 0 -2.7807 2.1409 1.4021 O 0 0 0 0 0 0 -1.3385 2.4240 -0.3408 N 0 0 0 0 0 0 -1.1535 3.8329 -0.3648 C 0 0 0 0 0 0 0.0202 4.3234 -0.9793 C 0 0 0 0 0 0 0.2618 5.7098 -1.0532 C 0 0 0 0 0 0 -0.6806 6.6123 -0.5262 C 0 0 0 0 0 0 -1.8602 6.1385 0.0778 C 0 0 0 0 0 0 -2.0991 4.7521 0.1551 C 0 0 0 0 0 0 -0.3539 8.3748 -0.5953 S 0 0 0 0 0 0 1.0833 8.5823 -0.8262 O 0 0 0 0 0 0 -1.3606 8.9953 -1.4660 O 0 0 0 0 0 0 -0.6864 8.9041 0.9960 N 0 0 2 0 0 0 0.1828 8.4586 2.0772 C 0 0 0 0 0 0 -0.6347 8.4779 3.3701 C 0 0 0 0 0 0 -1.8136 7.7212 3.1480 O 0 0 0 0 0 0 -2.4178 -0.0411 -0.7785 H 0 0 0 0 0 0 -1.0917 -0.2189 0.3875 H 0 0 0 0 0 0 -2.7689 -0.3167 0.9290 H 0 0 0 0 0 0 -0.7822 1.8984 -0.9955 H 0 0 0 0 0 0 0.7521 3.6434 -1.3903 H 0 0 0 0 0 0 1.1638 6.0891 -1.5115 H 0 0 0 0 0 0 -2.5773 6.8380 0.4806 H 0 0 0 0 0 0 -3.0177 4.4165 0.6136 H 0 0 0 0 0 0 -1.6571 8.7023 1.2409 H 0 0 0 0 0 0 0.5431 7.4490 1.8739 H 0 0 0 0 0 0 1.0566 9.1090 2.1374 H 0 0 0 0 0 0 -0.0608 8.0475 4.1924 H 0 0 0 0 0 0 -0.8967 9.4995 3.6516 H 0 0 0 0 0 0 -2.2877 7.6491 3.9648 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC02566691 > -26.6946 > 0.000127957 > 1 > 14_S_11_15_26 > 14_S_11_15_26 > ZINC02566691-1201 $$$$ ZINC02567883 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.0847 1.6286 -0.2820 C 0 0 0 0 0 0 0.1635 1.1228 -0.2952 C 0 0 0 0 0 0 1.2760 1.9061 -0.0080 N 0 0 0 0 0 0 1.1376 3.2486 0.3061 C 0 0 0 0 0 0 2.3511 4.3386 0.6567 S 0 0 0 0 0 0 -0.1487 3.7632 0.3178 N 0 0 0 0 0 0 -1.1750 3.0240 0.0489 C 0 0 0 0 0 0 -2.4445 3.5592 0.0680 N 0 0 0 0 0 0 2.6385 1.2453 -0.0375 C 0 0 2 0 0 0 3.3273 1.8305 0.5718 H 0 0 0 0 0 0 3.1209 1.0445 -1.4833 C 0 0 2 0 0 0 2.3951 1.4110 -2.2111 H 0 0 0 0 0 0 3.3109 -0.4716 -1.5754 C 0 0 2 0 0 0 2.4232 -0.9206 -2.0241 H 0 0 0 0 0 0 3.4248 -0.9027 -0.1053 C 0 0 1 0 0 0 4.4352 -0.7099 0.2628 H 0 0 0 0 0 0 2.5130 -0.0224 0.5333 O 0 0 0 0 0 0 2.9910 -2.3555 0.1589 C 0 0 0 0 0 0 3.5393 -2.8164 1.3775 O 0 0 0 0 0 0 4.4739 -0.7875 -2.3436 O 0 0 0 0 0 0 4.3780 1.6331 -1.7166 O 0 0 0 0 0 0 -1.9295 0.9929 -0.5046 H 0 0 0 0 0 0 0.2968 0.0774 -0.5276 H 0 0 0 0 0 0 -2.6028 4.5306 0.2955 H 0 0 0 0 0 0 -3.2943 3.0504 -0.1178 H 0 0 0 0 0 0 1.9034 -2.4377 0.1737 H 0 0 0 0 0 0 3.3540 -3.0097 -0.6344 H 0 0 0 0 0 0 3.0970 -3.6090 1.6416 H 0 0 0 0 0 0 4.6889 -1.7008 -2.2174 H 0 0 0 0 0 0 4.8648 0.9231 -2.1345 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC02567883 > 9_S_17_3_11_10 > 11_S_21_9_13_12 > 13_S_20_11_15_14 > 15_S_17_13_18_16 > 24.4119 > 7.79011e-05 > 1 > 9_S_17_3_11_10 > 11_S_21_9_13_12 > 13_S_20_11_15_14 > 15_S_17_13_18_16 > 9_S_17_3_11_10 > 11_S_21_9_13_12 > 13_S_20_11_15_14 > 15_S_17_13_18_16 > ZINC02567883-1202 $$$$ ZINC02568872 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.3556 -4.0068 0.0681 C 0 0 0 0 0 0 0.6667 -2.6394 0.0889 C 0 0 0 0 0 0 1.6497 -1.6288 -0.0915 O 0 0 0 0 0 0 1.2115 -0.3455 -0.0683 C 0 0 0 0 0 0 2.0903 0.7579 -0.1775 C 0 0 0 0 0 0 1.4099 1.8718 -0.1235 N 0 0 0 0 0 0 0.0688 1.4611 0.0210 O 0 0 0 0 0 0 -0.0290 0.0568 0.0537 N 0 0 0 0 0 0 3.4806 0.7064 -0.3134 N 0 0 0 0 0 0 2.0964 -4.1671 1.2673 O 0 0 0 0 0 0 2.7775 -5.4097 1.3345 C 0 0 0 0 0 0 3.5377 -5.4884 2.6614 C 0 0 0 0 0 0 2.6010 -5.6633 3.7160 O 0 0 0 0 0 0 3.1069 -5.7223 4.9730 C 0 0 0 0 0 0 2.2828 -5.8360 6.1174 C 0 0 0 0 0 0 3.0231 -5.8694 7.1933 N 0 0 0 0 0 0 4.3465 -5.7768 6.7160 O 0 0 0 0 0 0 4.3717 -5.6845 5.3111 N 0 0 0 0 0 0 0.8864 -5.8963 6.1369 N 0 0 0 0 0 0 0.6021 -4.7930 0.0009 H 0 0 0 0 0 0 2.0013 -4.0938 -0.8072 H 0 0 0 0 0 0 0.1281 -2.5035 1.0285 H 0 0 0 0 0 0 -0.0613 -2.5877 -0.7226 H 0 0 0 0 0 0 3.9467 -0.1748 -0.1579 H 0 0 0 0 0 0 4.0189 1.5480 -0.1827 H 0 0 0 0 0 0 2.0808 -6.2449 1.2455 H 0 0 0 0 0 0 3.4837 -5.4803 0.5058 H 0 0 0 0 0 0 4.2216 -6.3385 2.6378 H 0 0 0 0 0 0 4.1336 -4.5857 2.8080 H 0 0 0 0 0 0 0.3837 -5.6759 5.2903 H 0 0 0 0 0 0 0.4012 -5.7765 7.0118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 10 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC02568872 > -0.308804 > 0.000102695 > 1 > ZINC02568872-1203 $$$$ ZINC02569716 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.9044 3.8694 0.4782 C 0 0 0 0 0 0 -1.5223 4.1183 0.3385 C 0 0 0 0 0 0 -0.6234 3.0735 0.0223 C 0 0 0 0 0 0 -1.1675 1.7655 -0.1514 C 0 0 0 0 0 0 -2.5433 1.5103 -0.0133 C 0 0 0 0 0 0 -3.4129 2.5686 0.3033 C 0 0 0 0 0 0 -4.7381 2.3356 0.4390 F 0 0 0 0 0 0 -0.0925 0.9464 -0.4546 N 0 0 0 0 0 0 -0.1395 -0.0411 -0.6585 H 0 0 0 0 0 0 1.0914 1.6689 -0.4814 C 0 0 0 0 0 0 0.7922 2.9745 -0.1810 C 0 0 0 0 0 0 1.5718 4.0787 -0.0749 O 0 0 0 0 0 0 2.9488 3.8708 -0.0504 C 0 0 2 0 0 0 3.1989 3.2057 0.7803 H 0 0 0 0 0 0 3.6052 5.2543 0.1026 C 0 0 2 0 0 0 3.2983 5.8750 -0.7421 H 0 0 0 0 0 0 5.1277 5.0596 0.1381 C 0 0 1 0 0 0 5.4075 4.5198 1.0452 H 0 0 0 0 0 0 5.6259 4.2839 -1.0867 C 0 0 1 0 0 0 6.6683 4.0019 -0.9300 H 0 0 0 0 0 0 4.7788 3.0074 -1.3091 C 0 0 1 0 0 0 5.0064 2.3122 -0.4984 H 0 0 0 0 0 0 3.3893 3.3299 -1.2581 O 0 0 0 0 0 0 5.0545 2.3079 -2.6482 C 0 0 0 0 0 0 4.6414 0.9530 -2.5732 O 0 0 0 0 0 0 5.6047 5.1679 -2.1876 O 0 0 0 0 0 0 5.7152 6.3494 0.1600 O 0 0 0 0 0 0 3.2516 5.8742 1.3250 O 0 0 0 0 0 0 -3.5828 4.6753 0.7187 H 0 0 0 0 0 0 -1.1350 5.1167 0.4687 H 0 0 0 0 0 0 -2.9415 0.5173 -0.1478 H 0 0 0 0 0 0 2.0391 1.2057 -0.7297 H 0 0 0 0 0 0 4.5455 2.8263 -3.4625 H 0 0 0 0 0 0 6.1217 2.3294 -2.8731 H 0 0 0 0 0 0 4.6662 0.5885 -3.4457 H 0 0 0 0 0 0 5.8204 6.0120 -1.7977 H 0 0 0 0 0 0 5.2031 6.8299 0.8032 H 0 0 0 0 0 0 2.3039 5.8482 1.3667 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 27 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 27 37 1 0 0 0 28 38 1 0 0 0 M END > ZINC02569716 > 13_R_12_23_15_14 > 15_S_28_13_17_16 > 17_R_27_15_19_18 > 19_R_26_17_21_20 > 21_S_23_19_24_22 > 31.8644 > 0.00010175 > 1 > 13_R_12_23_15_14 > 15_S_28_13_17_16 > 17_R_27_15_19_18 > 19_R_26_17_21_20 > 21_S_23_19_24_22 > 13_R_12_23_15_14 > 15_S_28_13_17_16 > 17_R_27_15_19_18 > 19_R_26_17_21_20 > 21_S_23_19_24_22 > ZINC02569716-1204 $$$$ ZINC02570137 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -5.3062 2.7149 1.0915 C 0 0 0 0 0 0 -3.9811 1.9329 1.0423 C 0 0 1 0 0 0 -3.9691 1.1687 1.8226 H 0 0 0 0 0 0 -3.7069 1.2759 -0.3325 C 0 0 1 0 0 0 -3.7932 2.0248 -1.1229 H 0 0 0 0 0 0 -2.2940 0.6836 -0.3202 C 0 0 2 0 0 0 -2.2348 -0.1084 0.4292 H 0 0 0 0 0 0 -1.2679 1.7848 -0.0073 C 0 0 1 0 0 0 -1.3186 2.5736 -0.7616 H 0 0 0 0 0 0 -1.6597 2.3879 1.3665 C 0 0 2 0 0 0 -1.6148 1.6448 2.1664 H 0 0 0 0 0 0 -2.9538 2.8952 1.2812 O 0 0 0 0 0 0 -0.7750 3.4224 1.7139 O 0 0 0 0 0 0 0.0620 1.1892 0.0525 N 0 0 0 0 0 0 1.1698 1.7140 -0.4816 C 0 0 0 0 0 0 1.1888 2.7886 -1.0758 O 0 0 0 0 0 0 2.4638 0.9110 -0.3505 C 0 0 0 0 0 0 2.2983 -0.4968 0.7455 Cl 0 0 0 0 0 0 -2.0871 0.1083 -1.5936 O 0 0 0 0 0 0 -4.5861 0.1929 -0.6071 O 0 0 0 0 0 0 -5.6996 2.9064 2.4372 O 0 0 0 0 0 0 -5.2099 3.6735 0.5791 H 0 0 0 0 0 0 -6.1013 2.1609 0.5922 H 0 0 0 0 0 0 -1.1122 3.8399 2.4909 H 0 0 0 0 0 0 0.1499 0.2771 0.4712 H 0 0 0 0 0 0 2.7688 0.5476 -1.3315 H 0 0 0 0 0 0 3.2544 1.5535 0.0366 H 0 0 0 0 0 0 -2.8986 -0.3503 -1.7811 H 0 0 0 0 0 0 -5.4731 0.5174 -0.6544 H 0 0 0 0 0 0 -6.3711 3.5714 2.4724 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC02570137 > 2_S_12_4_1_3 > 4_R_20_2_6_5 > 6_S_19_4_8_7 > 8_S_14_10_6_9 > 10_S_12_13_8_11 > 3.00835 > 0.000103994 > 1 > 2_S_12_4_1_3 > 4_R_20_2_6_5 > 6_S_19_4_8_7 > 8_S_14_10_6_9 > 10_S_12_13_8_11 > 2_S_12_4_1_3 > 4_R_20_2_6_5 > 6_S_19_4_8_7 > 8_S_14_10_6_9 > 10_S_12_13_8_11 > ZINC02570137-1205 $$$$ ZINC02570858 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.0298 -0.0200 -0.0578 C 0 0 0 0 0 0 1.2029 -0.7061 -0.0252 C 0 0 0 0 0 0 2.3571 0.1214 -0.0487 C 0 0 0 0 0 0 2.3836 1.4827 -0.0951 N 0 0 0 0 0 0 1.1497 1.9663 -0.1276 C 0 0 0 0 0 0 -0.0153 1.3326 -0.1076 N 0 0 0 0 0 0 1.0609 3.3154 -0.1852 N 0 0 0 0 0 0 3.4335 -0.7575 -0.0065 N 0 0 0 0 0 0 2.8711 -1.9832 0.0340 C 0 0 0 0 0 0 1.5399 -2.0477 0.0284 N 0 0 0 0 0 0 4.8454 -0.4279 -0.0145 C 0 0 0 0 0 0 5.3634 -0.1275 1.4043 C 0 0 0 0 0 0 6.8650 0.2226 1.4686 C 0 0 0 0 0 0 7.1440 1.6187 0.8568 C 0 0 0 0 0 0 8.5355 1.8740 0.7772 O 0 0 0 0 0 0 7.3626 0.1262 2.9280 C 0 0 0 0 0 0 8.7709 0.1423 2.9475 O 0 0 0 0 0 0 -0.9797 -0.5322 -0.0441 H 0 0 0 0 0 0 0.1571 3.7297 -0.0240 H 0 0 0 0 0 0 1.8902 3.8544 -0.0011 H 0 0 0 0 0 0 3.4725 -2.8813 0.0715 H 0 0 0 0 0 0 5.3976 -1.2573 -0.4586 H 0 0 0 0 0 0 4.9788 0.4288 -0.6752 H 0 0 0 0 0 0 4.7820 0.6814 1.8502 H 0 0 0 0 0 0 5.1760 -1.0064 2.0228 H 0 0 0 0 0 0 7.3974 -0.5303 0.8841 H 0 0 0 0 0 0 6.7393 1.6916 -0.1522 H 0 0 0 0 0 0 6.6643 2.4011 1.4472 H 0 0 0 0 0 0 8.6706 2.6996 0.3311 H 0 0 0 0 0 0 6.9779 0.9535 3.5259 H 0 0 0 0 0 0 7.0323 -0.7980 3.4038 H 0 0 0 0 0 0 9.0370 0.7705 2.2756 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 19 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 M END > ZINC02570858 > -65.9509 > 8.60981e-05 > 1 > ZINC02570858-1206 $$$$ ZINC02572012 3D Structure written by MMmdl. 32 31 0 0 1 0 999 V2000 3.1592 -6.7194 -4.1732 C 0 0 0 0 0 0 2.4209 -5.9125 -3.3916 C 0 0 0 0 0 0 2.4030 -4.4567 -3.5935 C 0 0 0 0 0 0 3.0459 -3.8669 -4.4620 O 0 0 0 0 0 0 1.5977 -3.8550 -2.7101 O 0 0 0 0 0 0 1.4662 -2.4419 -2.7505 C 0 0 0 0 0 0 0.5567 -2.0043 -1.5938 C 0 0 1 0 0 0 0.8934 -2.5040 -0.6834 H 0 0 0 0 0 0 0.5694 -0.4680 -1.3849 C 0 0 2 0 0 0 1.5549 -0.0530 -1.6055 H 0 0 0 0 0 0 0.1510 -0.0379 0.0404 C 0 0 2 0 0 0 -0.8492 -0.4200 0.2523 H 0 0 0 0 0 0 0.2156 1.4953 0.2576 C 0 0 1 0 0 0 -0.0490 2.0259 -0.6596 H 0 0 0 0 0 0 -0.6962 1.9978 1.3885 C 0 0 0 0 0 0 -0.3598 3.3520 1.6660 O 0 0 0 0 0 0 1.5236 1.8830 0.6594 O 0 0 0 0 0 0 1.0669 -0.5521 0.9829 O 0 0 0 0 0 0 -0.3741 0.0219 -2.3144 O 0 0 0 0 0 0 -0.7735 -2.4179 -1.9103 O 0 0 0 0 0 0 3.1676 -7.7878 -4.0185 H 0 0 0 0 0 0 3.7652 -6.3253 -4.9779 H 0 0 0 0 0 0 1.8223 -6.3244 -2.5927 H 0 0 0 0 0 0 1.0669 -2.1136 -3.7116 H 0 0 0 0 0 0 2.4535 -1.9910 -2.6361 H 0 0 0 0 0 0 -1.7452 1.9179 1.0988 H 0 0 0 0 0 0 -0.5609 1.3991 2.2916 H 0 0 0 0 0 0 -0.9487 3.6807 2.3312 H 0 0 0 0 0 0 1.3712 2.7436 1.0483 H 0 0 0 0 0 0 1.6577 0.1964 1.1017 H 0 0 0 0 0 0 -0.9616 -0.7288 -2.4156 H 0 0 0 0 0 0 -0.7387 -3.3529 -2.0662 H 0 0 0 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 20 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 19 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC02572012 > 7_S_20_9_6_8 > 9_R_19_11_7_10 > 11_S_18_9_13_12 > 13_R_17_11_15_14 > 5.24556 > 7.47283e-05 > 1 > 7_S_20_9_6_8 > 9_R_19_11_7_10 > 11_S_18_9_13_12 > 13_R_17_11_15_14 > 7_S_20_9_6_8 > 9_R_19_11_7_10 > 11_S_18_9_13_12 > 13_R_17_11_15_14 > ZINC02572012-1207 $$$$ ZINC02573838 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.0975 2.1685 1.9774 C 0 0 0 0 0 0 0.9923 2.4030 0.9594 C 0 0 0 0 0 0 1.2570 3.3580 -0.1161 C 0 0 0 0 0 0 2.2886 4.0131 -0.2573 O 0 0 0 0 0 0 0.2340 3.5028 -1.0424 N 0 0 0 0 0 0 0.3922 4.1443 -1.8038 H 0 0 0 0 0 0 -0.9828 2.8426 -1.0147 C 0 0 0 0 0 0 -1.7962 3.0606 -1.9088 O 0 0 0 0 0 0 -1.2089 1.9626 0.0608 N 0 0 0 0 0 0 -0.2047 1.7590 0.9958 C 0 0 0 0 0 0 -0.3809 0.8521 1.9760 F 0 0 0 0 0 0 -2.4961 1.2732 0.1039 C 0 0 2 0 0 0 -3.1460 1.6082 -0.7069 H 0 0 0 0 0 0 -3.2255 1.4938 1.4605 C 0 0 2 0 0 0 -2.6170 1.1653 2.3002 H 0 0 0 0 0 0 -4.5209 0.6768 1.4224 C 0 0 1 0 0 0 -5.1611 1.0361 0.6128 H 0 0 0 0 0 0 -4.1700 -0.7972 1.1929 C 0 0 2 0 0 0 -3.5269 -1.1677 1.9941 H 0 0 0 0 0 0 -3.4291 -0.9129 -0.1622 C 0 0 1 0 0 0 -4.0834 -0.5751 -0.9690 H 0 0 0 0 0 0 -2.2619 -0.0916 -0.0995 O 0 0 0 0 0 0 -2.9402 -2.3399 -0.4608 C 0 0 0 0 0 0 -2.5993 -2.4497 -1.8306 O 0 0 0 0 0 0 -5.3835 -1.5255 1.2051 O 0 0 0 0 0 0 -5.2204 0.8326 2.6503 O 0 0 0 0 0 0 -3.6304 2.8319 1.6607 O 0 0 0 0 0 0 2.9874 1.7825 1.4802 H 0 0 0 0 0 0 2.3602 3.1065 2.4670 H 0 0 0 0 0 0 1.8048 1.4565 2.7484 H 0 0 0 0 0 0 -2.0888 -2.6009 0.1693 H 0 0 0 0 0 0 -3.7307 -3.0628 -0.2541 H 0 0 0 0 0 0 -2.2109 -3.2976 -1.9845 H 0 0 0 0 0 0 -5.6496 -1.6184 2.1090 H 0 0 0 0 0 0 -6.1110 0.5458 2.5017 H 0 0 0 0 0 0 -4.2463 2.7929 2.3826 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 26 35 1 0 0 0 27 36 1 0 0 0 M END > ZINC02573838 > 12_S_22_9_14_13 > 14_S_27_12_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > -16.84 > 0.000112638 > 1 > 12_S_22_9_14_13 > 14_S_27_12_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 12_S_22_9_14_13 > 14_S_27_12_16_15 > 16_R_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > ZINC02573838-1208 $$$$ ZINC02575210 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 -2.1364 2.7012 -3.1295 C 0 0 0 0 0 0 -0.9743 1.8023 -3.5261 C 0 0 0 0 0 0 -0.6615 1.5521 -4.8108 C 0 0 0 0 0 0 -0.1648 1.1840 -2.4457 C 0 0 0 0 0 0 0.7915 0.4338 -2.6469 O 0 0 0 0 0 0 -0.5904 1.5308 -1.2214 O 0 0 0 0 0 0 0.0622 0.9979 -0.0812 C 0 0 0 0 0 0 -0.6527 1.5015 1.1737 C 0 0 0 0 0 0 -1.9437 0.8822 1.2178 O 0 0 0 0 0 0 -2.7316 1.2609 2.3222 C 0 0 1 0 0 0 -2.7711 2.3595 2.3203 H 0 0 0 0 0 0 -4.1413 0.6671 2.1541 C 0 0 2 0 0 0 -4.8155 1.1495 2.8640 H 0 0 0 0 0 0 -4.1036 -0.8453 2.4042 C 0 0 1 0 0 0 -3.5098 -1.3224 1.6215 H 0 0 0 0 0 0 -3.4580 -1.1350 3.7593 C 0 0 2 0 0 0 -4.0593 -0.6784 4.5474 H 0 0 0 0 0 0 -2.0430 -0.5186 3.7875 C 0 0 1 0 0 0 -1.4324 -0.9479 2.9909 H 0 0 0 0 0 0 -2.1829 0.8969 3.5687 O 0 0 0 0 0 0 -1.3117 -0.7058 5.1254 C 0 0 0 0 0 0 -0.0090 -0.1203 5.0968 O 0 0 0 0 0 0 -3.4493 -2.5402 3.9672 O 0 0 0 0 0 0 -5.4231 -1.3817 2.3618 O 0 0 0 0 0 0 -4.5809 0.9263 0.8257 O 0 0 0 0 0 0 -1.7813 3.5504 -2.5447 H 0 0 0 0 0 0 -2.6530 3.0901 -4.0070 H 0 0 0 0 0 0 -2.8612 2.1488 -2.5303 H 0 0 0 0 0 0 -1.2297 1.9853 -5.6198 H 0 0 0 0 0 0 0.1675 0.9104 -5.0771 H 0 0 0 0 0 0 0.0603 -0.0928 -0.1101 H 0 0 0 0 0 0 1.1027 1.3256 -0.0749 H 0 0 0 0 0 0 -0.0854 1.2247 2.0638 H 0 0 0 0 0 0 -0.7507 2.5879 1.1581 H 0 0 0 0 0 0 -1.8894 -0.2597 5.9356 H 0 0 0 0 0 0 -1.2176 -1.7695 5.3496 H 0 0 0 0 0 0 0.4074 -0.2502 5.9598 H 0 0 0 0 0 0 -4.3417 -2.8386 3.7193 H 0 0 0 0 0 0 -5.8302 -1.0277 1.5534 H 0 0 0 0 0 0 -3.8113 0.7612 0.2545 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC02575210 > 10_R_20_9_12_11 > 12_S_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 7.58731 > 0.000141468 > 1 > 10_R_20_9_12_11 > 12_S_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 10_R_20_9_12_11 > 12_S_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC02575210-1209 $$$$ ZINC02576270 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -3.2928 2.2873 1.4342 C 0 0 0 0 0 0 -2.2600 1.8156 0.6007 C 0 0 0 0 0 0 -0.9159 2.0136 0.9733 C 0 0 0 0 0 0 -0.5991 2.6762 2.1748 C 0 0 0 0 0 0 -1.6334 3.1390 3.0127 C 0 0 0 0 0 0 -2.9797 2.9477 2.6398 C 0 0 0 0 0 0 -3.9620 3.3964 3.4293 N 0 0 0 0 0 0 0.4113 1.4779 -0.1108 S 0 0 0 0 0 0 0.4442 0.0097 -0.1083 O 0 0 0 0 0 0 1.6154 2.2663 0.1892 O 0 0 0 0 0 0 -0.1188 1.9513 -1.6669 N 0 0 2 0 0 0 -0.2768 3.3734 -1.9519 C 0 0 0 0 0 0 -1.4471 3.5415 -2.9258 C 0 0 0 0 0 0 -2.4765 2.6457 -2.5240 O 0 0 0 0 0 0 -3.6878 2.8264 -3.2386 C 0 0 0 0 0 0 -4.6648 1.7145 -2.8334 C 0 0 0 0 0 0 -5.2454 2.0074 -1.5773 O 0 0 0 0 0 0 -4.3197 2.1417 1.1310 H 0 0 0 0 0 0 -2.5000 1.3145 -0.3242 H 0 0 0 0 0 0 0.4360 2.8272 2.4444 H 0 0 0 0 0 0 -1.3817 3.6434 3.9342 H 0 0 0 0 0 0 -4.9257 3.3718 3.1278 H 0 0 0 0 0 0 -3.7668 3.9550 4.2476 H 0 0 0 0 0 0 -0.9764 1.4547 -1.9104 H 0 0 0 0 0 0 -0.4941 3.9086 -1.0266 H 0 0 0 0 0 0 0.6525 3.7829 -2.3496 H 0 0 0 0 0 0 -1.7944 4.5762 -2.9211 H 0 0 0 0 0 0 -1.1323 3.3015 -3.9427 H 0 0 0 0 0 0 -4.1135 3.8145 -3.0549 H 0 0 0 0 0 0 -3.4850 2.7510 -4.3082 H 0 0 0 0 0 0 -5.4664 1.6449 -3.5699 H 0 0 0 0 0 0 -4.1639 0.7457 -2.8089 H 0 0 0 0 0 0 -5.8434 1.3113 -1.3494 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 M END > ZINC02576270 > -24.0162 > 0.00011523 > 1 > 11_S_8_12_24 > 11_S_8_12_24 > ZINC02576270-1210 $$$$ ZINC02576991 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -6.4814 3.4239 -0.7482 C 0 0 0 0 0 0 -5.2678 3.7816 -1.5930 C 0 0 0 0 0 0 -4.9801 3.1048 -2.5757 O 0 0 0 0 0 0 -4.5725 4.8565 -1.2158 N 0 0 0 0 0 0 -3.3761 5.3638 -1.8742 C 0 0 1 0 0 0 -3.2045 4.8736 -2.8351 H 0 0 0 0 0 0 -3.5530 6.8768 -2.0900 C 0 0 2 0 0 0 -4.3200 7.0413 -2.8491 H 0 0 0 0 0 0 -2.2504 7.5605 -2.5445 C 0 0 2 0 0 0 -2.0663 7.3058 -3.5901 H 0 0 0 0 0 0 -1.0444 7.1044 -1.6849 C 0 0 1 0 0 0 -1.1315 7.5118 -0.6749 H 0 0 0 0 0 0 -1.0220 5.6822 -1.6310 O 0 0 0 0 0 0 -2.1307 5.1218 -0.9941 C 0 0 2 0 0 0 -2.2630 5.5683 -0.0044 H 0 0 0 0 0 0 -1.9656 3.7494 -0.8581 O 0 0 0 0 0 0 -0.9751 3.3777 0.0839 C 0 0 0 0 0 0 -0.8710 1.8709 0.1538 C 0 0 0 0 0 0 0.2472 1.1710 -0.0931 C 0 0 0 0 0 0 0.3077 7.5024 -2.2935 C 0 0 0 0 0 0 1.3234 7.1807 -1.3693 O 0 0 0 0 0 0 -2.4674 8.9629 -2.4208 O 0 0 0 0 0 0 -3.9945 7.5237 -0.9056 O 0 0 0 0 0 0 -7.1978 4.2451 -0.7394 H 0 0 0 0 0 0 -6.9781 2.5418 -1.1532 H 0 0 0 0 0 0 -6.1811 3.2050 0.2763 H 0 0 0 0 0 0 -4.8995 5.4220 -0.4461 H 0 0 0 0 0 0 -1.2343 3.7535 1.0746 H 0 0 0 0 0 0 -0.0078 3.8029 -0.1893 H 0 0 0 0 0 0 -1.7780 1.3473 0.4199 H 0 0 0 0 0 0 0.2523 0.0927 -0.0282 H 0 0 0 0 0 0 1.1701 1.6617 -0.3659 H 0 0 0 0 0 0 0.4831 6.9862 -3.2388 H 0 0 0 0 0 0 0.3477 8.5740 -2.4906 H 0 0 0 0 0 0 1.2236 6.2611 -1.1591 H 0 0 0 0 0 0 -1.7250 9.4258 -2.7828 H 0 0 0 0 0 0 -3.7769 8.4398 -1.0661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 22 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 20 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC02576991 > 5_S_4_14_7_6 > 7_R_23_9_5_8 > 9_R_22_11_7_10 > 11_S_13_9_20_12 > 14_S_13_16_5_15 > -5.31205 > 9.80043e-05 > 1 > 5_S_4_14_7_6 > 7_R_23_9_5_8 > 9_R_22_11_7_10 > 11_S_13_9_20_12 > 14_S_13_16_5_15 > 5_S_4_14_7_6 > 7_R_23_9_5_8 > 9_R_22_11_7_10 > 11_S_13_9_20_12 > 14_S_13_16_5_15 > ZINC02576991-1211 $$$$ ZINC02583575 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 6.8868 0.6689 0.0369 C 0 0 0 0 0 0 8.2269 1.0362 0.2711 C 0 0 0 0 0 0 8.5377 2.1782 1.0460 C 0 0 0 0 0 0 7.4769 2.9460 1.5812 C 0 0 0 0 0 0 6.1363 2.5804 1.3483 C 0 0 0 0 0 0 5.8372 1.4383 0.5784 C 0 0 0 0 0 0 4.3939 1.0515 0.3207 C 0 0 0 0 0 0 3.8020 1.9002 -1.1675 S 0 0 0 0 0 0 2.1084 1.2600 -1.1940 C 0 0 2 0 0 0 2.1788 0.1704 -1.1967 H 0 0 0 0 0 0 1.3769 1.7410 -2.4656 C 0 0 2 0 0 0 1.3274 2.8319 -2.4596 H 0 0 0 0 0 0 -0.0325 1.1466 -2.4890 C 0 0 1 0 0 0 0.0324 0.0589 -2.5689 H 0 0 0 0 0 0 -0.7686 1.5388 -1.2058 C 0 0 2 0 0 0 -0.9064 2.6211 -1.1677 H 0 0 0 0 0 0 0.0508 1.0671 0.0192 C 0 0 1 0 0 0 0.1418 -0.0211 0.0050 H 0 0 0 0 0 0 1.3443 1.6717 -0.0671 O 0 0 0 0 0 0 -0.5637 1.5110 1.3559 C 0 0 0 0 0 0 0.0614 0.8196 2.4239 O 0 0 0 0 0 0 -2.0303 0.9184 -1.2990 O 0 0 0 0 0 0 -0.7255 1.6479 -3.6145 O 0 0 0 0 0 0 2.0502 1.3207 -3.6384 O 0 0 0 0 0 0 9.9434 2.5630 1.2898 N 0 3 0 0 0 0 10.1619 3.5617 1.9685 O 0 0 0 0 0 0 10.8279 1.8654 0.8032 O 0 5 0 0 0 0 6.6686 -0.2029 -0.5633 H 0 0 0 0 0 0 9.0218 0.4376 -0.1502 H 0 0 0 0 0 0 7.6912 3.8246 2.1728 H 0 0 0 0 0 0 5.3374 3.1824 1.7581 H 0 0 0 0 0 0 3.7699 1.3274 1.1725 H 0 0 0 0 0 0 4.3065 -0.0279 0.1932 H 0 0 0 0 0 0 -0.4722 2.5895 1.4905 H 0 0 0 0 0 0 -1.6282 1.2717 1.3731 H 0 0 0 0 0 0 -0.3445 1.0855 3.2353 H 0 0 0 0 0 0 -2.2924 1.0496 -2.2054 H 0 0 0 0 0 0 -0.1016 1.5838 -4.3302 H 0 0 0 0 0 0 2.9565 1.5881 -3.5452 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC02583575 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 29.6187 > 0.000173716 > 1 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC02583575-1212 $$$$ ZINC02583764 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 9.2643 -0.8434 -3.6574 C 0 0 0 0 0 0 8.5327 -0.7060 -2.3321 C 0 0 0 0 0 0 9.1970 -0.5810 -1.1671 C 0 0 0 0 0 0 8.5043 -0.4461 0.1346 C 0 0 0 0 0 0 9.1188 -0.3280 1.1917 O 0 0 0 0 0 0 7.1372 -0.4582 0.0937 O 0 0 0 0 0 0 6.4188 -0.5836 -1.0759 C 0 0 0 0 0 0 7.0617 -0.7107 -2.3270 C 0 0 0 0 0 0 6.2823 -0.8359 -3.4970 C 0 0 0 0 0 0 4.8772 -0.8304 -3.4145 C 0 0 0 0 0 0 4.2240 -0.6986 -2.1744 C 0 0 0 0 0 0 5.0113 -0.5814 -1.0022 C 0 0 0 0 0 0 2.8454 -0.7067 -2.2053 O 0 0 0 0 0 0 2.0931 -0.3719 -1.0383 C 0 0 0 0 0 0 0.6349 -0.8579 -1.2104 C 0 0 2 0 0 0 0.2237 -0.4945 -2.1541 H 0 0 0 0 0 0 -0.2316 -0.3970 -0.0237 C 0 0 1 0 0 0 0.1356 -0.8453 0.9026 H 0 0 0 0 0 0 -0.2146 1.1292 0.1173 C 0 0 0 0 0 0 1.2320 1.6138 0.3521 C 0 0 1 0 0 0 1.6104 1.2113 1.2942 H 0 0 0 0 0 0 2.1659 1.1661 -0.7940 C 0 0 2 0 0 0 3.1883 1.4659 -0.5634 H 0 0 0 0 0 0 1.7398 1.9171 -1.9154 O 0 0 0 0 0 0 1.2307 3.0328 0.4233 O 0 0 0 0 0 0 -1.0324 1.4995 1.2156 O 0 0 0 0 0 0 -1.5703 -0.8095 -0.2157 O 0 0 0 0 0 0 0.5445 -2.2673 -1.1485 O 0 0 0 0 0 0 9.0003 -0.0243 -4.3271 H 0 0 0 0 0 0 10.3459 -0.8251 -3.5192 H 0 0 0 0 0 0 9.0063 -1.7862 -4.1408 H 0 0 0 0 0 0 10.2763 -0.5752 -1.1465 H 0 0 0 0 0 0 6.7455 -0.9367 -4.4666 H 0 0 0 0 0 0 4.2867 -0.9258 -4.3146 H 0 0 0 0 0 0 4.5678 -0.4905 -0.0245 H 0 0 0 0 0 0 2.4891 -0.8949 -0.1678 H 0 0 0 0 0 0 -0.6243 1.5788 -0.7905 H 0 0 0 0 0 0 1.6306 2.8022 -1.5814 H 0 0 0 0 0 0 0.8729 3.2735 1.2667 H 0 0 0 0 0 0 -1.2995 2.3976 1.0773 H 0 0 0 0 0 0 -2.0709 -0.3299 0.4346 H 0 0 0 0 0 0 -0.3846 -2.4418 -1.0432 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 27 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC02583764 > 15_R_28_17_14_16 > 17_S_27_19_15_18 > 20_R_25_19_22_21 > 22_R_24_20_14_23 > 49.0095 > 0.000127398 > 1 > 15_R_28_17_14_16 > 17_S_27_19_15_18 > 20_R_25_19_22_21 > 22_R_24_20_14_23 > 15_R_28_17_14_16 > 17_S_27_19_15_18 > 20_R_25_19_22_21 > 22_R_24_20_14_23 > ZINC02583764-1213 $$$$ ZINC02585056 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.8477 -1.8267 0.5424 C 0 0 0 0 0 0 3.8702 -0.3536 0.1573 C 0 0 0 0 0 0 4.9443 0.1888 -0.0842 O 0 0 0 0 0 0 2.6769 0.2511 0.0984 N 0 0 0 0 0 0 2.3728 1.5979 -0.2027 C 0 0 0 0 0 0 1.0481 2.1193 -0.3527 C 0 0 0 0 0 0 1.1028 3.3949 -0.6375 N 0 0 0 0 0 0 2.4716 3.7036 -0.6599 O 0 0 0 0 0 0 3.2418 2.5632 -0.3850 N 0 0 0 0 0 0 -0.2143 1.4771 -0.2681 N 0 0 0 0 0 0 -0.5678 0.2480 0.1346 C 0 0 0 0 0 0 0.2214 -0.6126 0.5152 O 0 0 0 0 0 0 -2.0614 -0.0794 0.1055 C 0 0 0 0 0 0 -3.1432 1.3074 -0.3895 S 0 0 0 0 0 0 -4.6956 0.4866 -0.2842 C 0 0 0 0 0 0 -5.8425 1.1058 -0.5635 N 0 0 0 0 0 0 -5.9595 2.0650 -0.8542 H 0 0 0 0 0 0 -6.8711 0.2442 -0.4022 N 0 0 0 0 0 0 -6.2373 -0.8583 -0.0306 C 0 0 0 0 0 0 -4.8837 -0.7801 0.0700 N 0 0 0 0 0 0 -6.9054 -2.0409 0.2492 N 0 0 0 0 0 0 3.2918 -2.4061 -0.1946 H 0 0 0 0 0 0 4.8627 -2.2223 0.5921 H 0 0 0 0 0 0 3.3820 -1.9605 1.5187 H 0 0 0 0 0 0 1.8571 -0.3187 0.3032 H 0 0 0 0 0 0 -0.9957 2.0641 -0.5220 H 0 0 0 0 0 0 -2.2152 -0.9146 -0.5791 H 0 0 0 0 0 0 -2.3559 -0.4245 1.0975 H 0 0 0 0 0 0 -7.9098 -2.0149 0.3268 H 0 0 0 0 0 0 -6.3973 -2.7891 0.6923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC02585056 > -100.669 > 0.000143276 > 1 > ZINC02585056-1214 $$$$ ZINC02585434 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.0653 1.4519 0.0720 C 0 0 0 0 0 0 -0.6626 1.7884 1.3102 N 0 0 0 0 0 0 -2.0234 1.6552 1.3688 C 0 0 0 0 0 0 -2.6786 1.2539 0.4030 O 0 0 0 0 0 0 -2.6446 2.0205 2.6558 C 0 0 0 0 0 0 -1.8630 2.4770 3.6753 C 0 0 0 0 0 0 -0.4849 2.6066 3.5181 N 0 0 0 0 0 0 0.0832 2.2489 2.4190 C 0 0 0 0 0 0 1.4542 2.2804 2.2803 N 0 0 0 0 0 0 -2.4105 2.8183 4.9212 N 0 0 0 0 0 0 -3.8158 2.7326 5.1211 C 0 0 0 0 0 0 -4.3940 3.0704 6.1569 O 0 0 0 0 0 0 -4.5760 2.2066 3.9257 C 0 0 0 0 0 0 -4.0320 1.8894 2.8176 N 0 0 0 0 0 0 -1.6018 3.3355 6.1081 C 0 0 2 0 0 0 -2.1638 3.1061 7.0163 H 0 0 0 0 0 0 -1.2932 4.8219 5.9871 C 0 0 0 0 0 0 -0.0813 4.9335 6.8928 C 0 0 2 0 0 0 0.5597 5.7721 6.6162 H 0 0 0 0 0 0 0.6251 3.5737 6.7098 C 0 0 1 0 0 0 1.0394 3.2046 7.6497 H 0 0 0 0 0 0 -0.3777 2.6720 6.2232 O 0 0 0 0 0 0 1.7313 3.6520 5.6424 C 0 0 0 0 0 0 2.1959 2.3467 5.3724 O 0 0 0 0 0 0 -0.4868 5.1055 8.2391 O 0 0 0 0 0 0 0.7345 0.6079 0.2419 H 0 0 0 0 0 0 0.6537 2.3029 -0.2729 H 0 0 0 0 0 0 -0.5814 1.1728 -0.7609 H 0 0 0 0 0 0 1.9537 1.9438 1.4738 H 0 0 0 0 0 0 2.0540 2.4418 3.0828 H 0 0 0 0 0 0 -5.6589 2.1000 4.0278 H 0 0 0 0 0 0 -1.0244 5.0491 4.9546 H 0 0 0 0 0 0 -2.1477 5.4326 6.2802 H 0 0 0 0 0 0 1.3582 4.1061 4.7248 H 0 0 0 0 0 0 2.5607 4.2686 5.9906 H 0 0 0 0 0 0 1.4139 1.8028 5.3705 H 0 0 0 0 0 0 -0.8845 5.9575 8.3417 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 M END > ZINC02585434 > 15_S_22_10_17_16 > 18_R_25_20_17_19 > 20_S_22_18_23_21 > 55.5082 > 6.28998e-05 > 1 > 15_S_22_10_17_16 > 18_R_25_20_17_19 > 20_S_22_18_23_21 > 15_S_22_10_17_16 > 18_R_25_20_17_19 > 20_S_22_18_23_21 > ZINC02585434-1215 $$$$ ZINC02585822 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 4.8468 3.5047 4.5086 C 0 0 0 0 0 0 5.5426 3.3962 3.1614 C 0 0 0 0 0 0 5.5327 2.3391 2.5288 O 0 0 0 0 0 0 6.2491 4.6487 2.6374 C 0 0 0 0 0 0 6.3406 4.6966 1.1003 C 0 0 0 0 0 0 4.9753 5.0104 0.4981 C 0 0 0 0 0 0 4.5335 6.1548 0.5477 O 0 0 0 0 0 0 4.3127 3.9793 -0.0268 N 0 0 0 0 0 0 2.9411 4.0124 -0.5182 C 0 0 2 0 0 0 2.6667 5.0146 -0.8549 H 0 0 0 0 0 0 1.9408 3.5045 0.5442 C 0 0 1 0 0 0 0.9333 3.5689 0.1286 H 0 0 0 0 0 0 2.2358 2.0500 0.9373 C 0 0 2 0 0 0 3.1895 1.9891 1.4622 H 0 0 0 0 0 0 2.2900 1.1694 -0.3372 C 0 0 1 0 0 0 1.2921 1.1026 -0.7761 H 0 0 0 0 0 0 3.1933 1.7670 -1.2718 O 0 0 0 0 0 0 2.8281 3.0391 -1.7110 C 0 0 2 0 0 0 1.8123 3.0160 -2.1147 H 0 0 0 0 0 0 3.6701 3.4528 -2.7579 O 0 0 0 0 0 0 2.8416 -0.2414 -0.0644 C 0 0 0 0 0 0 2.4772 -1.1124 -1.1186 O 0 0 0 0 0 0 1.1952 1.6593 1.8235 O 0 0 0 0 0 0 1.9502 4.2555 1.7411 O 0 0 0 0 0 0 5.4818 4.0254 5.2247 H 0 0 0 0 0 0 3.9144 4.0588 4.3991 H 0 0 0 0 0 0 4.6193 2.5133 4.8994 H 0 0 0 0 0 0 7.2503 4.6773 3.0653 H 0 0 0 0 0 0 5.7234 5.5311 3.0050 H 0 0 0 0 0 0 6.7463 3.7703 0.6911 H 0 0 0 0 0 0 7.0265 5.4892 0.8016 H 0 0 0 0 0 0 4.7738 3.0852 -0.0841 H 0 0 0 0 0 0 3.6259 2.7969 -3.4367 H 0 0 0 0 0 0 3.9259 -0.2161 0.0578 H 0 0 0 0 0 0 2.4243 -0.6461 0.8579 H 0 0 0 0 0 0 2.9822 -1.9090 -1.0491 H 0 0 0 0 0 0 1.3838 0.7932 2.1531 H 0 0 0 0 0 0 1.4397 3.7352 2.3495 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC02585822 > 9_R_8_18_11_10 > 11_S_24_13_9_12 > 13_R_23_15_11_14 > 15_S_17_13_21_16 > 18_S_17_20_9_19 > -23.4667 > 8.00125e-05 > 1 > 9_R_8_18_11_10 > 11_S_24_13_9_12 > 13_R_23_15_11_14 > 15_S_17_13_21_16 > 18_S_17_20_9_19 > 9_R_8_18_11_10 > 11_S_24_13_9_12 > 13_R_23_15_11_14 > 15_S_17_13_21_16 > 18_S_17_20_9_19 > ZINC02585822-1216 $$$$ ZINC02585824 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.0058 1.5838 0.3704 C 0 0 0 0 0 0 -0.2972 1.0788 0.1929 C 0 0 0 0 0 0 -1.3369 1.9593 -0.0860 C 0 0 0 0 0 0 -1.0852 3.3677 -0.1916 C 0 0 0 0 0 0 0.2100 3.8685 -0.0143 C 0 0 0 0 0 0 1.2570 2.9639 0.2673 C 0 0 0 0 0 0 0.4307 5.1999 -0.1175 N 0 0 0 0 0 0 1.6945 5.9237 -0.0887 C 0 0 0 0 0 0 1.4499 7.4355 0.0290 C 0 0 1 0 0 0 0.9723 7.6423 0.9888 H 0 0 0 0 0 0 2.7503 8.2572 -0.0954 C 0 0 1 0 0 0 3.2689 8.0088 -1.0231 H 0 0 0 0 0 0 2.3828 9.7372 -0.0729 C 0 0 2 0 0 0 1.9103 9.9955 0.8777 H 0 0 0 0 0 0 1.4333 10.0410 -1.2380 C 0 0 1 0 0 0 1.9144 9.8391 -2.1973 H 0 0 0 0 0 0 0.1792 9.1468 -1.1116 C 0 0 1 0 0 0 -0.4480 9.2533 -1.9996 H 0 0 0 0 0 0 0.5532 7.8026 -1.0302 O 0 0 0 0 0 0 -0.5982 9.5585 -0.0080 O 0 0 0 0 0 0 1.0781 11.4035 -1.1448 O 0 0 0 0 0 0 3.5499 10.5206 -0.2329 O 0 0 0 0 0 0 3.6285 8.0707 0.9916 O 0 0 0 0 0 0 -2.2269 4.0080 -0.4650 N 0 0 0 0 0 0 -3.1810 2.9826 -0.5252 O 0 0 0 0 0 0 -2.6318 1.7139 -0.2910 N 0 0 0 0 0 0 1.8233 0.9096 0.5883 H 0 0 0 0 0 0 -0.4936 0.0207 0.2715 H 0 0 0 0 0 0 2.2671 3.3212 0.4091 H 0 0 0 0 0 0 -0.3636 5.7660 -0.4018 H 0 0 0 0 0 0 2.3036 5.5931 0.7540 H 0 0 0 0 0 0 2.2535 5.7030 -0.9989 H 0 0 0 0 0 0 -1.3861 9.0325 -0.0031 H 0 0 0 0 0 0 0.3935 11.4325 -0.4850 H 0 0 0 0 0 0 3.2338 11.3636 -0.5418 H 0 0 0 0 0 0 4.1862 8.8425 0.9728 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 26 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 24 2 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 22 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 M END > ZINC02585824 > 9_S_19_11_8_10 > 11_S_23_13_9_12 > 13_R_22_15_11_14 > 15_S_21_17_13_16 > 17_R_19_20_15_18 > 65.3254 > 8.72383e-05 > 1 > 9_S_19_11_8_10 > 11_S_23_13_9_12 > 13_R_22_15_11_14 > 15_S_21_17_13_16 > 17_R_19_20_15_18 > 9_S_19_11_8_10 > 11_S_23_13_9_12 > 13_R_22_15_11_14 > 15_S_21_17_13_16 > 17_R_19_20_15_18 > ZINC02585824-1217 $$$$ ZINC02586464 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 4.0213 -4.9739 1.7314 C 0 0 0 0 0 0 4.4610 -3.9161 1.0336 C 0 0 0 0 0 0 3.9378 -3.5152 -0.3286 C 0 0 0 0 0 0 3.3408 -2.1910 -0.2696 N 0 0 0 0 0 0 2.8976 -1.5202 -1.3407 C 0 0 0 0 0 0 2.9858 -1.9686 -2.4805 O 0 0 0 0 0 0 2.2833 -0.1413 -1.1112 C 0 0 0 0 0 0 1.4159 0.0357 0.4787 S 0 0 0 0 0 0 0.8928 1.7646 0.3644 C 0 0 0 0 0 0 0.1681 2.1300 1.4998 N 0 0 0 0 0 0 0.0058 1.4499 2.2230 H 0 0 0 0 0 0 -0.3473 3.3594 1.7006 C 0 0 0 0 0 0 -0.9746 3.6174 2.7246 O 0 0 0 0 0 0 -0.0921 4.3121 0.6195 C 0 0 0 0 0 0 0.6140 3.9150 -0.4636 C 0 0 0 0 0 0 1.1128 2.6195 -0.5871 N 0 0 0 0 0 0 0.9241 4.7054 -1.5481 N 0 0 0 0 0 0 3.2411 -5.6159 1.3480 H 0 0 0 0 0 0 4.4367 -5.2145 2.6994 H 0 0 0 0 0 0 5.2459 -3.2989 1.4485 H 0 0 0 0 0 0 3.1972 -4.2347 -0.6831 H 0 0 0 0 0 0 4.7624 -3.5229 -1.0441 H 0 0 0 0 0 0 3.2078 -1.7710 0.6377 H 0 0 0 0 0 0 1.5826 0.0715 -1.9195 H 0 0 0 0 0 0 3.0754 0.6051 -1.1748 H 0 0 0 0 0 0 -0.4734 5.3188 0.7046 H 0 0 0 0 0 0 1.4251 4.3292 -2.3404 H 0 0 0 0 0 0 0.6061 5.6599 -1.6380 H 0 0 0 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC02586464 > -42.33 > 0.000140702 > 1 > ZINC02586464-1218 $$$$ ZINC02586464 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 3.7584 -5.2760 1.5503 C 0 0 0 0 0 0 4.3005 -4.0966 1.2121 C 0 0 0 0 0 0 4.1681 -3.4563 -0.1526 C 0 0 0 0 0 0 3.4956 -2.1723 -0.0430 N 0 0 0 0 0 0 3.3275 -1.3200 -1.0616 C 0 0 0 0 0 0 3.7471 -1.5525 -2.1919 O 0 0 0 0 0 0 2.5798 -0.0120 -0.7990 C 0 0 0 0 0 0 2.0746 0.2521 0.9330 S 0 0 0 0 0 0 1.2188 1.8643 0.9224 C 0 0 0 0 0 0 0.6983 2.4004 1.9835 N 0 0 0 0 0 0 1.5945 2.0254 -1.1402 H 0 0 0 0 0 0 0.0561 3.6421 1.8975 C 0 0 0 0 0 0 -0.4478 4.1787 2.8820 O 0 0 0 0 0 0 0.0066 4.2841 0.5780 C 0 0 0 0 0 0 0.5618 3.6903 -0.4994 C 0 0 0 0 0 0 1.1798 2.4619 -0.3354 N 0 0 0 0 0 0 0.4957 4.3249 -1.7250 N 0 0 0 0 0 0 3.1751 -5.8505 0.8450 H 0 0 0 0 0 0 3.8905 -5.6855 2.5415 H 0 0 0 0 0 0 4.8804 -3.5527 1.9450 H 0 0 0 0 0 0 3.6101 -4.1060 -0.8295 H 0 0 0 0 0 0 5.1630 -3.3215 -0.5815 H 0 0 0 0 0 0 3.1087 -1.9119 0.8533 H 0 0 0 0 0 0 1.6953 -0.0039 -1.4363 H 0 0 0 0 0 0 3.2277 0.8069 -1.1122 H 0 0 0 0 0 0 -0.4854 5.2421 0.4955 H 0 0 0 0 0 0 0.8836 3.9544 -2.5805 H 0 0 0 0 0 0 0.0397 5.2228 -1.8234 H 0 0 0 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 26 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC02586464 > -8.73531 > 6.71556e-05 > 1 > ZINC02586464-1219 $$$$ ZINC02586464 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 4.7123 -4.6888 1.6287 C 0 0 0 0 0 0 4.5550 -3.8664 0.5805 C 0 0 0 0 0 0 3.2789 -3.7371 -0.2257 C 0 0 0 0 0 0 2.7719 -2.3727 -0.1875 N 0 0 0 0 0 0 3.1919 -1.3641 -0.9626 C 0 0 0 0 0 0 4.0770 -1.5010 -1.8034 O 0 0 0 0 0 0 2.5332 -0.0012 -0.7717 C 0 0 0 0 0 0 1.2206 0.0376 0.4941 S 0 0 0 0 0 0 0.7126 1.7407 0.4257 C 0 0 0 0 0 0 -0.2613 2.0688 1.2604 N 0 0 0 0 0 0 -1.9006 4.6216 2.0077 H 0 0 0 0 0 0 -0.6678 3.3419 1.2352 C 0 0 0 0 0 0 -1.6678 3.7125 2.0812 O 0 0 0 0 0 0 -0.0924 4.2824 0.3690 C 0 0 0 0 0 0 0.9265 3.8047 -0.4601 C 0 0 0 0 0 0 1.3345 2.5371 -0.4381 N 0 0 0 0 0 0 1.5501 4.6030 -1.3262 N 0 0 0 0 0 0 3.9096 -5.3250 1.9720 H 0 0 0 0 0 0 5.6519 -4.7357 2.1598 H 0 0 0 0 0 0 5.3816 -3.2454 0.2622 H 0 0 0 0 0 0 2.5148 -4.4106 0.1638 H 0 0 0 0 0 0 3.4741 -4.0414 -1.2560 H 0 0 0 0 0 0 2.0412 -2.1513 0.4755 H 0 0 0 0 0 0 2.1163 0.3143 -1.7284 H 0 0 0 0 0 0 3.3078 0.7183 -0.5055 H 0 0 0 0 0 0 -0.4111 5.3122 0.3388 H 0 0 0 0 0 0 2.2799 4.2249 -1.9114 H 0 0 0 0 0 0 1.3264 5.5788 -1.4349 H 0 0 0 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 26 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC02586464 > -166.998 > 0.000107524 > 1 > ZINC02586464-1220 $$$$ ZINC02588666 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -1.4730 3.0643 1.1415 C 0 0 0 0 0 0 -1.9725 2.3555 2.3651 C 0 0 0 0 0 0 -1.2532 1.9545 3.5331 C 0 0 0 0 0 0 -2.0775 1.3586 4.3642 N 0 0 0 0 0 0 -3.3262 1.3778 3.7318 O 0 0 0 0 0 0 -3.2297 2.0071 2.4853 N 0 0 0 0 0 0 0.1990 2.1583 3.8083 C 0 0 0 0 0 0 0.9740 2.7368 3.0468 O 0 0 0 0 0 0 0.6146 1.6703 4.9862 N 0 0 0 0 0 0 1.9921 1.4852 5.1238 N 0 0 0 0 0 0 2.8185 2.5011 5.4561 C 0 0 0 0 0 0 2.9995 4.4271 6.0897 H 0 0 0 0 0 0 4.2693 2.2914 5.4296 C 0 0 0 0 0 0 4.8964 1.1989 4.7594 C 0 0 0 0 0 0 6.1867 1.2404 4.9290 N 0 0 0 0 0 0 6.4026 2.3927 5.7043 O 0 0 0 0 0 0 5.1848 3.0292 6.0036 N 0 0 0 0 0 0 4.2664 0.1679 4.0448 N 0 0 0 0 0 0 -0.6898 2.4914 0.6451 H 0 0 0 0 0 0 -1.0624 4.0426 1.3914 H 0 0 0 0 0 0 -2.2711 3.2220 0.4148 H 0 0 0 0 0 0 0.0787 1.0584 5.5910 H 0 0 0 0 0 0 2.4175 0.6561 4.6981 H 0 0 0 0 0 0 4.4169 0.3170 3.0502 H 0 0 0 0 0 0 4.8065 -0.6819 4.1922 H 0 0 0 0 0 0 2.3341 3.7053 5.8316 N 0 3 0 0 0 0 1.3499 3.9252 5.8183 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 13 1 0 0 0 11 26 2 0 0 0 12 26 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 24 1 0 0 0 18 25 1 0 0 0 26 27 1 0 0 0 M CHG 1 26 1 M END > ZINC02588666 > 20.2712 > 0.000145719 > 1 > ZINC02588666-1221 $$$$ ZINC02597793 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 1.8127 -0.0679 -1.1655 C 0 0 0 0 0 0 2.1437 0.9790 -0.3410 C 0 0 0 0 0 0 1.0316 1.7359 0.0508 N 0 0 0 0 0 0 -0.1178 1.2708 -0.4561 C 0 0 0 0 0 0 0.1011 -0.1421 -1.4802 S 0 0 0 0 0 0 -1.4556 1.8759 -0.1737 C 0 0 0 0 0 0 -1.7214 2.9792 -1.1981 C 0 0 0 0 0 0 -2.6477 2.8709 -2.0013 O 0 0 0 0 0 0 -0.9235 4.0563 -1.1622 N 0 0 0 0 0 0 -1.0911 5.0946 -2.0756 N 0 0 0 0 0 0 3.5179 1.3517 0.1488 C 0 0 0 0 0 0 4.2345 2.3160 -0.8040 C 0 0 0 0 0 0 5.4431 2.1963 -1.0070 O 0 0 0 0 0 0 3.5076 3.2886 -1.3730 N 0 0 0 0 0 0 4.1019 4.2184 -2.2232 N 0 0 0 0 0 0 2.4702 -0.8020 -1.6096 H 0 0 0 0 0 0 -2.2257 1.1073 -0.2425 H 0 0 0 0 0 0 -1.4778 2.2812 0.8378 H 0 0 0 0 0 0 -0.1578 4.1013 -0.5027 H 0 0 0 0 0 0 -1.5698 4.7119 -2.8924 H 0 0 0 0 0 0 -1.7106 5.7956 -1.6730 H 0 0 0 0 0 0 3.4646 1.8194 1.1319 H 0 0 0 0 0 0 4.1331 0.4596 0.2690 H 0 0 0 0 0 0 2.5129 3.3456 -1.1939 H 0 0 0 0 0 0 5.1064 4.2026 -2.0404 H 0 0 0 0 0 0 3.9696 3.9200 -3.1879 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 16 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 20 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 M END > ZINC02597793 > 8.81607 > 0.000109801 > 1 > ZINC02597793-1222 $$$$ ZINC02619161 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.0581 5.7348 2.1329 C 0 0 0 0 0 0 0.0709 4.3250 2.1245 C 0 0 0 0 0 0 -0.8944 3.6081 1.3848 C 0 0 0 0 0 0 -1.8769 4.3094 0.6547 C 0 0 0 0 0 0 -1.8943 5.7174 0.6774 C 0 0 0 0 0 0 -0.9244 6.4348 1.4044 C 0 0 0 0 0 0 -3.1471 6.6009 -0.2506 S 0 0 0 0 0 0 -2.6475 7.9546 -0.5317 O 0 0 0 0 0 0 -3.6118 5.7321 -1.3420 O 0 0 0 0 0 0 -4.4594 6.7636 0.8644 N 0 0 0 0 0 0 -5.2870 5.5867 1.1823 C 0 0 0 0 0 0 -4.8982 4.9870 2.5470 C 0 0 0 0 0 0 -4.9296 5.9922 3.5523 O 0 0 0 0 0 0 -4.0032 7.0388 3.2909 C 0 0 0 0 0 0 -4.3536 7.7380 1.9643 C 0 0 0 0 0 0 -0.8707 2.0916 1.3608 C 0 0 0 0 0 0 -0.1419 1.5493 0.1182 C 0 0 0 0 0 0 -0.1117 0.0214 0.0555 C 0 0 0 0 0 0 -0.5608 -0.6600 0.9768 O 0 0 0 0 0 0 0.4246 -0.5240 -1.0438 N 0 0 0 0 0 0 0.5045 -1.9083 -1.1738 N 0 0 0 0 0 0 0.8039 6.2787 2.6949 H 0 0 0 0 0 0 0.8300 3.7961 2.6842 H 0 0 0 0 0 0 -2.6207 3.7806 0.0760 H 0 0 0 0 0 0 -0.9415 7.5151 1.3973 H 0 0 0 0 0 0 -6.3317 5.8979 1.2084 H 0 0 0 0 0 0 -5.2094 4.8378 0.3934 H 0 0 0 0 0 0 -3.9109 4.5266 2.5138 H 0 0 0 0 0 0 -5.5994 4.1975 2.8185 H 0 0 0 0 0 0 -2.9883 6.6416 3.2758 H 0 0 0 0 0 0 -4.0442 7.7563 4.1107 H 0 0 0 0 0 0 -3.6192 8.5082 1.7262 H 0 0 0 0 0 0 -5.3118 8.2482 2.0657 H 0 0 0 0 0 0 -1.8961 1.7188 1.3886 H 0 0 0 0 0 0 -0.3915 1.7224 2.2694 H 0 0 0 0 0 0 0.8849 1.9159 0.1056 H 0 0 0 0 0 0 -0.6265 1.9234 -0.7841 H 0 0 0 0 0 0 0.7976 0.0525 -1.7848 H 0 0 0 0 0 0 0.5039 -2.3046 -0.2327 H 0 0 0 0 0 0 -0.3382 -2.2473 -1.6343 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC02619161 > -7.45408 > 9.35021e-05 > 1 > ZINC02619161-1223 $$$$ ZINC02625800 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 5.1431 -3.8901 -0.0680 C 0 0 0 0 0 0 3.6164 -3.7567 -0.0528 C 0 0 0 0 0 0 3.2178 -2.3556 -0.0417 N 0 0 0 0 0 0 1.9418 -1.9489 -0.0273 C 0 0 0 0 0 0 1.0023 -2.7412 -0.0223 O 0 0 0 0 0 0 1.7068 -0.4392 -0.0171 C 0 0 0 0 0 0 -0.0426 0.0513 0.0003 S 0 0 0 0 0 0 0.1337 1.8507 0.0089 C 0 0 0 0 0 0 -1.1212 2.4605 0.0228 N 0 0 0 0 0 0 -1.9466 1.8845 0.0265 H 0 0 0 0 0 0 -1.3100 3.7951 0.0319 C 0 0 0 0 0 0 -2.4423 4.2713 0.0440 O 0 0 0 0 0 0 -0.0781 4.5849 0.0260 C 0 0 0 0 0 0 1.1177 3.9531 0.0124 C 0 0 0 0 0 0 1.2201 2.5628 0.0037 N 0 0 0 0 0 0 2.3469 4.5749 0.0056 N 0 0 0 0 0 0 5.5756 -3.4228 -0.9533 H 0 0 0 0 0 0 5.5924 -3.4319 0.8137 H 0 0 0 0 0 0 5.4358 -4.9407 -0.0762 H 0 0 0 0 0 0 3.2046 -4.2588 0.8250 H 0 0 0 0 0 0 3.1879 -4.2496 -0.9277 H 0 0 0 0 0 0 3.9449 -1.6576 -0.0450 H 0 0 0 0 0 0 2.1793 -0.0025 -0.8973 H 0 0 0 0 0 0 2.1940 -0.0121 0.8598 H 0 0 0 0 0 0 -0.1454 5.6626 0.0326 H 0 0 0 0 0 0 3.2037 4.0414 -0.0045 H 0 0 0 0 0 0 2.4495 5.5798 0.0104 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 15 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 M END > ZINC02625800 > -37.7874 > 0.000277172 > 1 > ZINC02625800-1224 $$$$ ZINC02625800 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 4.4386 -4.0170 -0.8736 C 0 0 0 0 0 0 3.2085 -3.8522 0.0278 C 0 0 0 0 0 0 2.6959 -2.4879 -0.0202 N 0 0 0 0 0 0 3.1054 -1.4803 0.7630 C 0 0 0 0 0 0 3.9775 -1.6171 1.6166 O 0 0 0 0 0 0 2.4570 -0.1078 0.5778 C 0 0 0 0 0 0 1.1560 -0.0357 -0.6977 S 0 0 0 0 0 0 0.5919 1.7001 -0.6826 C 0 0 0 0 0 0 -0.3384 2.1525 -1.4661 N 0 0 0 0 0 0 1.9742 2.1135 0.8473 H 0 0 0 0 0 0 -0.7188 3.4987 -1.3971 C 0 0 0 0 0 0 -1.5959 3.9606 -2.1240 O 0 0 0 0 0 0 -0.0259 4.3442 -0.4170 C 0 0 0 0 0 0 0.9364 3.8315 0.3786 C 0 0 0 0 0 0 1.2576 2.4904 0.2519 N 0 0 0 0 0 0 1.5664 4.6579 1.2893 N 0 0 0 0 0 0 4.2098 -3.7709 -1.9108 H 0 0 0 0 0 0 5.2554 -3.3722 -0.5463 H 0 0 0 0 0 0 4.8020 -5.0447 -0.8485 H 0 0 0 0 0 0 3.4538 -4.1313 1.0548 H 0 0 0 0 0 0 2.4186 -4.5308 -0.2956 H 0 0 0 0 0 0 1.9670 -2.2800 -0.6891 H 0 0 0 0 0 0 3.2477 0.5986 0.3241 H 0 0 0 0 0 0 2.0349 0.1903 1.5378 H 0 0 0 0 0 0 -0.3080 5.3849 -0.3517 H 0 0 0 0 0 0 2.2947 4.3592 1.9216 H 0 0 0 0 0 0 1.3166 5.6355 1.3661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 25 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 M END > ZINC02625800 > -6.02946 > 0.000107606 > 1 > ZINC02625800-1225 $$$$ ZINC02625800 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 4.3255 -3.9267 -0.9637 C 0 0 0 0 0 0 3.1924 -3.7525 0.0554 C 0 0 0 0 0 0 2.6983 -2.3813 0.0678 N 0 0 0 0 0 0 3.1917 -1.3833 0.8133 C 0 0 0 0 0 0 4.1403 -1.5352 1.5787 O 0 0 0 0 0 0 2.5328 -0.0129 0.6876 C 0 0 0 0 0 0 1.1229 0.0488 -0.4680 S 0 0 0 0 0 0 0.6455 1.7583 -0.3535 C 0 0 0 0 0 0 -0.3758 2.1072 -1.1203 N 0 0 0 0 0 0 -2.0237 4.6888 -1.7386 H 0 0 0 0 0 0 -0.7615 3.3855 -1.0585 C 0 0 0 0 0 0 -1.8090 3.7773 -1.8346 O 0 0 0 0 0 0 -0.1176 4.3101 -0.2241 C 0 0 0 0 0 0 0.9461 3.8111 0.5331 C 0 0 0 0 0 0 1.3335 2.5382 0.4744 N 0 0 0 0 0 0 1.6361 4.5929 1.3631 N 0 0 0 0 0 0 3.9991 -3.6684 -1.9714 H 0 0 0 0 0 0 5.1787 -3.2946 -0.7136 H 0 0 0 0 0 0 4.6755 -4.9590 -0.9814 H 0 0 0 0 0 0 3.5336 -4.0421 1.0515 H 0 0 0 0 0 0 2.3643 -4.4168 -0.1929 H 0 0 0 0 0 0 1.9108 -2.1465 -0.5219 H 0 0 0 0 0 0 3.2904 0.7019 0.3655 H 0 0 0 0 0 0 2.1976 0.2980 1.6774 H 0 0 0 0 0 0 -0.4189 5.3440 -0.1650 H 0 0 0 0 0 0 2.3976 4.1998 1.8957 H 0 0 0 0 0 0 1.4350 5.5710 1.4928 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 15 2 0 0 0 8 9 1 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 25 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 M END > ZINC02625800 > -164.828 > 0.000129171 > 1 > ZINC02625800-1226 $$$$ ZINC02626477 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -2.2213 -0.5544 -1.6238 C 0 0 0 0 0 0 -1.5329 -0.0392 -0.4432 N 0 0 0 0 0 0 -2.3493 0.1015 0.7630 C 0 0 0 0 0 0 -2.1567 -1.0731 1.7395 C 0 0 0 0 0 0 -0.8644 -1.0165 2.3232 O 0 0 0 0 0 0 -0.1942 0.0798 -0.3760 C 0 0 0 0 0 0 0.7409 -0.9858 -0.4660 C 0 0 0 0 0 0 2.1246 -0.6934 -0.3192 C 0 0 0 0 0 0 2.5242 0.6577 -0.1041 C 0 0 0 0 0 0 1.5367 1.6789 -0.0365 C 0 0 0 0 0 0 1.8078 2.9858 0.1609 N 0 0 0 0 0 0 3.9365 0.9905 0.0449 C 0 0 0 0 0 0 5.0511 1.2578 0.1656 N 0 0 0 0 0 0 3.1735 -1.8084 -0.4208 C 0 0 0 0 0 0 3.6699 -1.9223 -1.7978 C 0 0 0 0 0 0 4.0508 -1.9957 -2.8829 N 0 0 0 0 0 0 0.3004 -2.3641 -0.6661 C 0 0 0 0 0 0 -0.0357 -3.4582 -0.8231 N 0 0 0 0 0 0 -1.5634 -0.5755 -2.4940 H 0 0 0 0 0 0 -2.5841 -1.5691 -1.4508 H 0 0 0 0 0 0 -3.0788 0.0717 -1.8753 H 0 0 0 0 0 0 -2.1250 1.0440 1.2643 H 0 0 0 0 0 0 -3.4020 0.1577 0.4795 H 0 0 0 0 0 0 -2.8990 -1.0063 2.5369 H 0 0 0 0 0 0 -2.3115 -2.0335 1.2440 H 0 0 0 0 0 0 -0.8572 -1.6164 3.0590 H 0 0 0 0 0 0 1.0926 3.6988 0.2039 H 0 0 0 0 0 0 2.7550 3.3313 0.2703 H 0 0 0 0 0 0 4.0272 -1.6273 0.2320 H 0 0 0 0 0 0 2.7875 -2.7820 -0.1201 H 0 0 0 0 0 0 0.2397 1.3387 -0.1773 N 0 3 0 0 0 0 -0.4996 2.0400 -0.1252 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 6 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 31 2 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 3 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 3 0 0 0 17 18 3 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC02626477 > 17.8627 > 4.85229e-05 > 1 > ZINC02626477-1227 $$$$ ZINC02641636 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.0636 1.3114 7.2597 C 0 0 0 0 0 0 0.6016 0.5736 6.0508 C 0 0 0 0 0 0 -0.1931 -0.3970 5.4041 C 0 0 0 0 0 0 0.3091 -1.0869 4.2828 C 0 0 0 0 0 0 1.6044 -0.8003 3.8098 C 0 0 0 0 0 0 2.4081 0.1569 4.4592 C 0 0 0 0 0 0 1.9039 0.8464 5.5798 C 0 0 0 0 0 0 2.2320 -1.6605 2.3658 S 0 0 0 0 0 0 1.5572 -2.9614 2.2625 O 0 0 0 0 0 0 3.6994 -1.5764 2.3562 O 0 0 0 0 0 0 1.6665 -0.6999 1.0500 N 0 0 1 0 0 0 0.2429 -0.7374 0.7078 C 0 0 0 0 0 0 -0.2066 0.7146 0.8263 C 0 0 1 0 0 0 -0.3764 0.9661 1.8752 H 0 0 0 0 0 0 1.0020 1.4782 0.3074 C 0 0 0 0 0 0 2.1929 0.6701 0.8546 C 0 0 2 0 0 0 2.4676 1.0834 1.8245 H 0 0 0 0 0 0 3.4336 0.7627 -0.0439 C 0 0 0 0 0 0 3.6386 1.7440 -0.7477 O 0 0 0 0 0 0 4.2836 -0.2531 -0.0232 N 0 0 0 0 0 0 -1.3750 0.9845 0.0838 O 0 0 0 0 0 0 0.3189 0.7737 8.1732 H 0 0 0 0 0 0 0.4847 2.3153 7.3239 H 0 0 0 0 0 0 -1.0216 1.4063 7.2095 H 0 0 0 0 0 0 -1.1860 -0.6203 5.7686 H 0 0 0 0 0 0 -0.2878 -1.8385 3.7869 H 0 0 0 0 0 0 3.4057 0.3563 4.0951 H 0 0 0 0 0 0 2.5221 1.5805 6.0775 H 0 0 0 0 0 0 -0.3187 -1.4095 1.3573 H 0 0 0 0 0 0 0.1450 -1.1008 -0.3166 H 0 0 0 0 0 0 1.0032 1.4805 -0.7847 H 0 0 0 0 0 0 1.0146 2.5168 0.6388 H 0 0 0 0 0 0 4.1143 -1.0098 0.6351 H 0 0 0 0 0 0 5.1017 -0.2270 -0.6065 H 0 0 0 0 0 0 -2.0913 0.4741 0.4308 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC02641636 > 13_R_21_12_15_14 > 16_R_11_18_15_17 > -56.5638 > 5.76341e-05 > 1 > 11_S_8_16_12 > 13_R_21_12_15_14 > 16_R_11_18_15_17 > 11_S_8_16_12 > 13_R_21_12_15_14 > 16_R_11_18_15_17 > ZINC02641636-1228 $$$$ ZINC02659555 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 3.0241 3.1875 1.7994 C 0 0 0 0 0 0 1.7380 2.3694 1.6370 C 0 0 0 0 0 0 1.2794 2.2598 -0.1246 S 0 0 0 0 0 0 2.3096 1.4755 -0.8139 O 0 0 0 0 0 0 0.9064 3.6003 -0.5920 O 0 0 0 0 0 0 -0.1312 1.3062 -0.0848 N 0 0 1 0 0 0 -1.4535 1.9138 -0.0236 C 0 0 0 0 0 0 -2.5385 0.8919 -0.2954 C 0 0 0 0 0 0 -2.8453 0.5293 -1.6250 C 0 0 0 0 0 0 -3.8417 -0.4340 -1.8821 C 0 0 0 0 0 0 -4.5216 -1.0373 -0.8070 C 0 0 0 0 0 0 -4.2204 -0.6823 0.5222 C 0 0 0 0 0 0 -3.2232 0.2810 0.7775 C 0 0 0 0 0 0 -5.7994 -2.2456 -1.1442 S 0 0 0 0 0 0 -5.2139 -3.3951 -1.8447 O 0 0 0 0 0 0 -6.6124 -2.4197 0.0664 O 0 0 0 0 0 0 -6.7939 -1.4449 -2.2658 N 0 0 0 0 0 0 3.3166 3.2645 2.8464 H 0 0 0 0 0 0 3.8481 2.7282 1.2516 H 0 0 0 0 0 0 2.8938 4.1979 1.4095 H 0 0 0 0 0 0 0.9096 2.8315 2.1692 H 0 0 0 0 0 0 1.8699 1.3544 2.0073 H 0 0 0 0 0 0 -0.0485 0.3999 -0.5429 H 0 0 0 0 0 0 -1.5926 2.3849 0.9501 H 0 0 0 0 0 0 -1.5201 2.7092 -0.7684 H 0 0 0 0 0 0 -2.3170 0.9874 -2.4497 H 0 0 0 0 0 0 -4.0886 -0.7214 -2.8942 H 0 0 0 0 0 0 -4.7520 -1.1544 1.3361 H 0 0 0 0 0 0 -2.9850 0.5455 1.7979 H 0 0 0 0 0 0 -7.3936 -2.1396 -2.7054 H 0 0 0 0 0 0 -7.3513 -0.7545 -1.7684 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC02659555 > -74.1952 > 0.000162176 > 1 > 6_R_3_7_23 > 6_R_3_7_23 > ZINC02659555-1229 $$$$ ZINC02662364 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -9.8216 3.8348 -0.5945 C 0 0 0 0 0 0 -8.4429 4.0973 -0.2220 N 0 0 0 0 0 0 -7.4970 3.1059 0.0534 C 0 0 0 0 0 0 -6.1924 3.4080 0.3793 C 0 0 0 0 0 0 -5.7765 4.8227 0.4406 C 0 0 0 0 0 0 -4.6427 5.2045 0.7447 O 0 0 0 0 0 0 -6.7745 5.7779 0.1670 N 0 0 0 0 0 0 -8.1089 5.4665 -0.1284 C 0 0 0 0 0 0 -8.9570 6.3473 -0.2939 O 0 0 0 0 0 0 -6.3896 7.1758 0.2510 C 0 0 0 0 0 0 -5.1966 2.3098 0.6485 C 0 0 0 0 0 0 -5.5286 1.1891 1.0554 O 0 0 0 0 0 0 -3.7024 2.5551 0.3860 C 0 0 0 0 0 0 -2.7490 1.0146 0.1701 S 0 0 0 0 0 0 -1.1680 1.7243 -0.1064 C 0 0 0 0 0 0 -0.0730 0.9613 -0.2010 N 0 0 0 0 0 0 -0.0218 -0.0388 -0.1265 H 0 0 0 0 0 0 0.8913 1.8584 -0.4107 C 0 0 0 0 0 0 0.4609 3.1147 -0.4526 N 0 0 0 0 0 0 -0.9062 3.0277 -0.2512 N 0 0 0 0 0 0 2.2028 1.4672 -0.5650 N 0 0 0 0 0 0 -7.9641 1.7964 -0.0236 N 0 0 0 0 0 0 -10.4272 3.9787 0.3013 H 0 0 0 0 0 0 -10.1118 4.5240 -1.3905 H 0 0 0 0 0 0 -9.9208 2.8252 -0.9868 H 0 0 0 0 0 0 -5.4345 7.3006 -0.2627 H 0 0 0 0 0 0 -7.1244 7.8142 -0.2400 H 0 0 0 0 0 0 -6.3066 7.4188 1.3112 H 0 0 0 0 0 0 -3.2793 3.1137 1.2213 H 0 0 0 0 0 0 -3.5873 3.1656 -0.5099 H 0 0 0 0 0 0 2.5175 0.5114 -0.5265 H 0 0 0 0 0 0 2.9049 2.1772 -0.7191 H 0 0 0 0 0 0 -7.3678 1.0626 0.3574 H 0 0 0 0 0 0 -8.9524 1.5999 0.0253 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC02662364 > -2.97013 > 0.000110148 > 1 > ZINC02662364-1230 $$$$ ZINC02685292 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.4892 3.5975 0.5753 C 0 0 0 0 0 0 -2.2930 4.3130 0.4146 C 0 0 0 0 0 0 -1.0705 3.6403 0.2228 C 0 0 0 0 0 0 0.1526 4.3179 0.0575 C 0 0 0 0 0 0 1.3419 3.5997 -0.1322 C 0 0 0 0 0 0 1.3287 2.1965 -0.1628 C 0 0 0 0 0 0 0.1249 1.4762 0.0053 C 0 0 0 0 0 0 -1.0710 2.2173 0.1950 C 0 0 0 0 0 0 -2.2690 1.4743 0.3549 C 0 0 0 0 0 0 -3.4702 2.1936 0.5447 C 0 0 0 0 0 0 -2.2571 -0.0321 0.3202 C 0 0 0 0 0 0 -3.2901 -0.6832 0.4554 O 0 0 0 0 0 0 -1.0746 -0.6342 0.1408 N 0 0 0 0 0 0 0.1094 -0.0285 -0.0113 C 0 0 0 0 0 0 1.1443 -0.6742 -0.1536 O 0 0 0 0 0 0 2.8822 4.4934 -0.3236 S 0 0 0 0 0 0 3.9125 3.5762 -0.8316 O 0 0 0 0 0 0 2.6001 5.7696 -0.9946 O 0 0 0 0 0 0 3.2962 4.8690 1.2912 N 0 0 2 0 0 0 3.7131 3.7842 2.1722 C 0 0 0 0 0 0 3.1554 4.0712 3.5674 C 0 0 0 0 0 0 1.7592 4.2854 3.4422 O 0 0 0 0 0 0 -4.4216 4.1245 0.7205 H 0 0 0 0 0 0 -2.3160 5.3932 0.4376 H 0 0 0 0 0 0 0.1902 5.3975 0.0726 H 0 0 0 0 0 0 2.2603 1.6684 -0.3133 H 0 0 0 0 0 0 -4.3988 1.6528 0.6681 H 0 0 0 0 0 0 -1.0762 -1.6378 0.1221 H 0 0 0 0 0 0 2.5178 5.3676 1.7252 H 0 0 0 0 0 0 3.3344 2.8303 1.8034 H 0 0 0 0 0 0 4.8017 3.7155 2.1767 H 0 0 0 0 0 0 3.3489 3.2316 4.2370 H 0 0 0 0 0 0 3.6289 4.9532 4.0026 H 0 0 0 0 0 0 1.3919 4.4056 4.3069 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC02685292 > -45.0517 > 0.000100467 > 1 > 19_S_16_20_29 > 19_S_16_20_29 > ZINC02685292-1231 $$$$ ZINC02686102 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.3075 -3.2760 3.6923 C 0 0 0 0 0 0 -1.7434 -2.0241 4.0179 C 0 0 0 0 0 0 -1.9355 -0.9206 3.1638 C 0 0 0 0 0 0 -2.6899 -1.0926 1.9882 C 0 0 0 0 0 0 -3.2702 -2.3346 1.6473 C 0 0 0 0 0 0 -3.0681 -3.4315 2.5134 C 0 0 0 0 0 0 -3.9713 -2.2212 0.4622 N 0 0 0 0 0 0 -3.8801 -0.9901 0.0618 N 0 0 0 0 0 0 -3.0815 -0.2934 0.9241 N 0 0 0 0 0 0 -2.8452 1.1452 0.7190 C 0 0 2 0 0 0 -3.6100 1.6567 1.3040 H 0 0 0 0 0 0 -2.8665 1.6758 -0.7448 C 0 0 1 0 0 0 -2.6965 2.7529 -0.6914 H 0 0 0 0 0 0 -1.7219 1.0082 -1.5153 C 0 0 2 0 0 0 -1.8213 -0.0793 -1.5067 H 0 0 0 0 0 0 -0.4100 1.4273 -0.8488 C 0 0 1 0 0 0 -0.2869 2.5100 -0.9130 H 0 0 0 0 0 0 -0.4212 0.9856 0.6357 C 0 0 2 0 0 0 -0.4105 -0.1046 0.6845 H 0 0 0 0 0 0 -1.6021 1.5093 1.2724 O 0 0 0 0 0 0 0.7915 1.5394 1.4052 C 0 0 0 0 0 0 0.9293 0.8925 2.6580 O 0 0 0 0 0 0 0.6122 0.8113 -1.5999 O 0 0 0 0 0 0 -1.7212 1.4483 -2.8652 O 0 0 0 0 0 0 -4.0916 1.4965 -1.4323 O 0 0 0 0 0 0 -2.1570 -4.1206 4.3484 H 0 0 0 0 0 0 -1.1581 -1.9097 4.9190 H 0 0 0 0 0 0 -1.4967 0.0379 3.4014 H 0 0 0 0 0 0 -3.5023 -4.3893 2.2688 H 0 0 0 0 0 0 1.7034 1.3576 0.8341 H 0 0 0 0 0 0 0.7076 2.6180 1.5421 H 0 0 0 0 0 0 1.7188 1.2017 3.0753 H 0 0 0 0 0 0 0.3531 0.9331 -2.5070 H 0 0 0 0 0 0 -2.4067 0.9671 -3.3094 H 0 0 0 0 0 0 -4.0574 2.0289 -2.2141 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 M END > ZINC02686102 > 10_S_20_9_12_11 > 12_R_25_10_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 40.6344 > 0.000155785 > 1 > 10_S_20_9_12_11 > 12_R_25_10_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 10_S_20_9_12_11 > 12_R_25_10_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > ZINC02686102-1232 $$$$ ZINC02690607 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 2.8476 1.9534 -3.5304 C 0 0 0 0 0 0 1.8142 2.1531 -2.4320 C 0 0 0 0 0 0 0.7244 2.6522 -2.6940 O 0 0 0 0 0 0 2.1657 1.7709 -1.2023 N 0 0 0 0 0 0 1.3881 1.9537 0.0203 C 0 0 2 0 0 0 1.2693 3.0284 0.1696 H 0 0 0 0 0 0 2.1649 1.3517 1.2060 C 0 0 1 0 0 0 1.7312 1.7157 2.1400 H 0 0 0 0 0 0 2.1373 -0.1848 1.1847 C 0 0 2 0 0 0 2.6971 -0.5584 0.3251 H 0 0 0 0 0 0 0.6810 -0.6908 1.0821 C 0 0 1 0 0 0 0.1333 -0.4328 1.9908 H 0 0 0 0 0 0 0.0979 -0.0722 -0.0636 O 0 0 0 0 0 0 -0.0305 1.3222 -0.0034 C 0 0 1 0 0 0 -0.5910 1.6631 -0.8748 H 0 0 0 0 0 0 -0.7069 1.7547 1.1405 O 0 0 0 0 0 0 -2.0552 1.4858 1.2590 C 0 0 0 0 0 0 -2.7963 0.6701 0.3686 C 0 0 0 0 0 0 -4.1703 0.4517 0.5799 C 0 0 0 0 0 0 -4.8188 1.0415 1.6809 C 0 0 0 0 0 0 -4.0974 1.8542 2.5846 C 0 0 0 0 0 0 -2.7178 2.0653 2.3592 C 0 0 0 0 0 0 -4.7710 2.4712 3.7446 N 0 3 0 0 0 0 -5.9708 2.2626 3.8960 O 0 0 0 0 0 0 -4.1011 3.1638 4.5043 O 0 5 0 0 0 0 0.5864 -2.2066 0.8256 C 0 0 0 0 0 0 -0.6995 -2.6795 1.1772 O 0 0 0 0 0 0 2.7879 -0.6031 2.3769 O 0 0 0 0 0 0 3.5364 1.7076 1.1602 O 0 0 0 0 0 0 3.0977 0.8978 -3.6335 H 0 0 0 0 0 0 2.4585 2.3065 -4.4858 H 0 0 0 0 0 0 3.7564 2.5119 -3.3062 H 0 0 0 0 0 0 3.1152 1.4696 -1.0354 H 0 0 0 0 0 0 -2.3311 0.1882 -0.4787 H 0 0 0 0 0 0 -4.7259 -0.1750 -0.1027 H 0 0 0 0 0 0 -5.8740 0.8650 1.8341 H 0 0 0 0 0 0 -2.1530 2.6834 3.0418 H 0 0 0 0 0 0 0.8063 -2.4370 -0.2180 H 0 0 0 0 0 0 1.3120 -2.7481 1.4326 H 0 0 0 0 0 0 -0.8297 -3.5382 0.8033 H 0 0 0 0 0 0 2.6018 -1.5179 2.5281 H 0 0 0 0 0 0 3.9367 1.1800 1.8437 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 29 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 28 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 26 27 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 27 40 1 0 0 0 28 41 1 0 0 0 29 42 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC02690607 > 5_R_4_14_7_6 > 7_S_29_9_5_8 > 9_R_28_11_7_10 > 11_S_13_9_26_12 > 14_S_16_13_5_15 > 6.09655 > 4.02369e-05 > 1 > 5_R_4_14_7_6 > 7_S_29_9_5_8 > 9_R_28_11_7_10 > 11_S_13_9_26_12 > 14_S_16_13_5_15 > 5_R_4_14_7_6 > 7_S_29_9_5_8 > 9_R_28_11_7_10 > 11_S_13_9_26_12 > 14_S_16_13_5_15 > ZINC02690607-1233 $$$$ ZINC02697717 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.3677 9.3073 -2.3484 C 0 0 0 0 0 0 1.7295 7.8333 -2.4514 C 0 0 0 0 0 0 2.3271 7.4145 -3.4381 O 0 0 0 0 0 0 1.3621 7.0549 -1.4283 N 0 0 0 0 0 0 1.6577 5.6265 -1.3220 C 0 0 1 0 0 0 2.3061 5.3043 -2.1395 H 0 0 0 0 0 0 2.3751 5.3635 0.0195 C 0 0 1 0 0 0 1.8142 5.8233 0.8349 H 0 0 0 0 0 0 2.5214 3.8574 0.2947 C 0 0 1 0 0 0 2.9030 3.7081 1.3066 H 0 0 0 0 0 0 1.1667 3.1400 0.1399 C 0 0 1 0 0 0 0.4724 3.5439 0.8801 H 0 0 0 0 0 0 0.7000 3.4232 -1.1750 O 0 0 0 0 0 0 0.3572 4.7876 -1.3914 C 0 0 2 0 0 0 -0.3254 5.1132 -0.6041 H 0 0 0 0 0 0 -0.5287 5.0309 -2.9566 S 0 0 0 0 0 0 -2.1825 4.4550 -2.7226 C 0 0 0 0 0 0 -2.4747 3.4050 -1.8256 C 0 0 0 0 0 0 -3.8045 2.9712 -1.6585 C 0 0 0 0 0 0 -4.8437 3.5809 -2.3883 C 0 0 0 0 0 0 -4.5521 4.6232 -3.2897 C 0 0 0 0 0 0 -3.2225 5.0576 -3.4575 C 0 0 0 0 0 0 1.2399 1.6143 0.3208 C 0 0 0 0 0 0 -0.0537 1.1124 0.6036 O 0 0 0 0 0 0 3.4632 3.3104 -0.6170 O 0 0 0 0 0 0 3.6852 5.8894 0.0068 O 0 0 0 0 0 0 1.8386 9.7565 -1.4742 H 0 0 0 0 0 0 1.7130 9.8433 -3.2331 H 0 0 0 0 0 0 0.2877 9.4326 -2.2752 H 0 0 0 0 0 0 0.9026 7.4927 -0.6482 H 0 0 0 0 0 0 -1.6915 2.9142 -1.2675 H 0 0 0 0 0 0 -4.0238 2.1658 -0.9726 H 0 0 0 0 0 0 -5.8631 3.2452 -2.2608 H 0 0 0 0 0 0 -5.3466 5.0886 -3.8548 H 0 0 0 0 0 0 -2.9986 5.8553 -4.1509 H 0 0 0 0 0 0 1.8940 1.3628 1.1569 H 0 0 0 0 0 0 1.6534 1.1347 -0.5676 H 0 0 0 0 0 0 -0.0273 0.1673 0.5692 H 0 0 0 0 0 0 3.0246 3.2219 -1.4555 H 0 0 0 0 0 0 4.2211 5.2206 -0.4087 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 26 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC02697717 > 5_S_4_14_7_6 > 7_S_26_9_5_8 > 9_S_25_11_7_10 > 11_S_13_9_23_12 > 14_R_16_13_5_15 > -3.40241 > 0.000148455 > 1 > 5_S_4_14_7_6 > 7_S_26_9_5_8 > 9_S_25_11_7_10 > 11_S_13_9_23_12 > 14_R_16_13_5_15 > 5_S_4_14_7_6 > 7_S_26_9_5_8 > 9_S_25_11_7_10 > 11_S_13_9_23_12 > 14_R_16_13_5_15 > ZINC02697717-1234 $$$$ ZINC02699289 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.4608 8.6957 -2.1606 C 0 0 0 0 0 0 -1.1901 8.0242 -0.9768 C 0 0 1 0 0 0 -0.5817 8.2232 -0.0924 H 0 0 0 0 0 0 -2.6141 8.5794 -0.6902 C 0 0 1 0 0 0 -3.1579 7.8935 -0.0388 H 0 0 0 0 0 0 -2.5975 9.9367 0.0280 C 0 0 0 0 0 0 -1.9599 10.1212 1.0606 O 0 0 0 0 0 0 -3.3271 10.8823 -0.5699 N 0 0 0 0 0 0 -3.9312 10.5198 -1.6946 C 0 0 0 0 0 0 -4.6292 11.2806 -2.3563 O 0 0 0 0 0 0 -3.6402 8.8635 -2.1544 S 0 0 0 0 0 0 -1.2315 6.5026 -1.1490 C 0 0 0 0 0 0 -1.8568 6.0249 -2.0918 O 0 0 0 0 0 0 -0.5524 5.7796 -0.2415 N 0 0 0 0 0 0 -0.4181 4.3683 -0.1419 C 0 0 0 0 0 0 -1.3439 3.4535 -0.7046 C 0 0 0 0 0 0 -1.1576 2.0653 -0.5481 C 0 0 0 0 0 0 -0.0509 1.5881 0.1782 C 0 0 0 0 0 0 0.8690 2.4851 0.7503 C 0 0 0 0 0 0 0.6810 3.8730 0.5950 C 0 0 0 0 0 0 0.2112 -0.1719 0.3776 S 0 0 0 0 0 0 0.5598 -0.4593 1.7745 O 0 0 0 0 0 0 -0.8678 -0.8943 -0.3081 O 0 0 0 0 0 0 1.6145 -0.4422 -0.5400 N 0 0 0 0 0 0 -0.9499 8.4862 -3.1130 H 0 0 0 0 0 0 -0.4106 9.7778 -2.0392 H 0 0 0 0 0 0 0.5636 8.3306 -2.2431 H 0 0 0 0 0 0 -3.4078 11.8137 -0.2011 H 0 0 0 0 0 0 -0.0258 6.3168 0.4289 H 0 0 0 0 0 0 -2.2096 3.7928 -1.2543 H 0 0 0 0 0 0 -1.8617 1.3676 -0.9779 H 0 0 0 0 0 0 1.7099 2.0962 1.3064 H 0 0 0 0 0 0 1.3950 4.5497 1.0420 H 0 0 0 0 0 0 1.9778 -1.3604 -0.2947 H 0 0 0 0 0 0 1.3671 -0.4091 -1.5264 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 12 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC02699289 > 2_R_4_12_1_3 > 4_S_11_6_2_5 > -54.1692 > 9.20497e-05 > 1 > 2_R_4_12_1_3 > 4_S_11_6_2_5 > 2_R_4_12_1_3 > 4_S_11_6_2_5 > ZINC02699289-1235 $$$$ ZINC02699290 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.2935 8.7102 1.7972 C 0 0 0 0 0 0 -1.4689 8.1459 0.3701 C 0 0 2 0 0 0 -0.5591 8.3694 -0.1890 H 0 0 0 0 0 0 -2.6745 8.7627 -0.4027 C 0 0 1 0 0 0 -3.5927 8.6325 0.1717 H 0 0 0 0 0 0 -2.5220 10.2660 -0.7170 C 0 0 0 0 0 0 -2.3217 11.1099 0.1501 O 0 0 0 0 0 0 -2.6326 10.5797 -2.0106 N 0 0 0 0 0 0 -2.8418 9.5659 -2.8364 C 0 0 0 0 0 0 -2.9521 9.6951 -4.0507 O 0 0 0 0 0 0 -2.9287 8.0221 -2.0407 S 0 0 0 0 0 0 -1.6062 6.6212 0.4750 C 0 0 0 0 0 0 -2.6551 6.1452 0.9011 O 0 0 0 0 0 0 -0.5402 5.8996 0.0867 N 0 0 0 0 0 0 -0.3727 4.4881 0.0475 C 0 0 0 0 0 0 -1.4502 3.5660 0.0691 C 0 0 0 0 0 0 -1.2027 2.1797 0.0107 C 0 0 0 0 0 0 0.1209 1.7106 -0.0769 C 0 0 0 0 0 0 1.1976 2.6144 -0.1141 C 0 0 0 0 0 0 0.9496 4.0002 -0.0539 C 0 0 0 0 0 0 0.4562 -0.0459 -0.1687 S 0 0 0 0 0 0 1.5276 -0.3904 0.7740 O 0 0 0 0 0 0 -0.8193 -0.7734 -0.1814 O 0 0 0 0 0 0 1.1078 -0.2164 -1.7280 N 0 0 0 0 0 0 -0.9332 9.7385 1.7875 H 0 0 0 0 0 0 -2.2359 8.6935 2.3467 H 0 0 0 0 0 0 -0.5708 8.1318 2.3746 H 0 0 0 0 0 0 -2.5626 11.5275 -2.3380 H 0 0 0 0 0 0 0.2728 6.4395 -0.1615 H 0 0 0 0 0 0 -2.4773 3.8945 0.1254 H 0 0 0 0 0 0 -2.0231 1.4769 0.0333 H 0 0 0 0 0 0 2.2057 2.2318 -0.1855 H 0 0 0 0 0 0 1.7883 4.6808 -0.0791 H 0 0 0 0 0 0 0.3484 -0.1593 -2.4026 H 0 0 0 0 0 0 1.5612 -1.1260 -1.7795 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 12 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC02699290 > 2_S_4_12_1_3 > 4_S_11_6_2_5 > -52.2844 > 8.60194e-05 > 1 > 2_S_4_12_1_3 > 4_S_11_6_2_5 > 2_S_4_12_1_3 > 4_S_11_6_2_5 > ZINC02699290-1236 $$$$ ZINC02699291 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.1758 1.0812 -0.2845 C 0 0 0 0 0 0 -0.6379 1.5748 0.9320 C 0 0 1 0 0 0 -0.2553 1.0643 1.8171 H 0 0 0 0 0 0 -0.5298 3.1110 1.1761 C 0 0 2 0 0 0 -0.8310 3.6542 0.2793 H 0 0 0 0 0 0 0.8835 3.5921 1.5676 C 0 0 0 0 0 0 1.8741 3.3782 0.8768 O 0 0 0 0 0 0 0.9437 4.2695 2.7173 N 0 0 0 0 0 0 -0.2035 4.4204 3.3612 C 0 0 0 0 0 0 -0.3045 5.0086 4.4322 O 0 0 0 0 0 0 -1.5601 3.6903 2.5541 S 0 0 0 0 0 0 -2.0993 1.1537 0.7291 C 0 0 0 0 0 0 -2.7853 1.7515 -0.0963 O 0 0 0 0 0 0 -2.5352 0.1278 1.4804 N 0 0 0 0 0 0 -3.8309 -0.4529 1.5241 C 0 0 0 0 0 0 -3.9321 -1.7826 1.9907 C 0 0 0 0 0 0 -5.1891 -2.4136 2.0784 C 0 0 0 0 0 0 -6.3505 -1.7099 1.7117 C 0 0 0 0 0 0 -6.2678 -0.3803 1.2584 C 0 0 0 0 0 0 -5.0102 0.2494 1.1689 C 0 0 0 0 0 0 -7.9368 -2.5329 1.8206 S 0 0 0 0 0 0 -8.0248 -3.2587 3.0938 O 0 0 0 0 0 0 -8.9874 -1.5991 1.3956 O 0 0 0 0 0 0 -7.8281 -3.7062 0.5976 N 0 0 0 0 0 0 -0.0694 0.0501 -0.5435 H 0 0 0 0 0 0 1.2485 1.1081 -0.0951 H 0 0 0 0 0 0 -0.0215 1.6932 -1.1658 H 0 0 0 0 0 0 1.8065 4.6436 3.0723 H 0 0 0 0 0 0 -1.8328 -0.3270 2.0410 H 0 0 0 0 0 0 -3.0492 -2.3353 2.2773 H 0 0 0 0 0 0 -5.2771 -3.4327 2.4268 H 0 0 0 0 0 0 -7.1668 0.1533 0.9858 H 0 0 0 0 0 0 -4.9744 1.2752 0.8316 H 0 0 0 0 0 0 -7.9268 -3.2442 -0.3035 H 0 0 0 0 0 0 -8.5806 -4.3766 0.7381 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 12 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC02699291 > 2_R_4_12_1_3 > 4_R_11_6_2_5 > -52.4926 > 0.00016292 > 1 > 2_R_4_12_1_3 > 4_R_11_6_2_5 > 2_R_4_12_1_3 > 4_R_11_6_2_5 > ZINC02699291-1237 $$$$ ZINC02699293 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.8175 1.6154 -2.5900 C 0 0 0 0 0 0 1.2643 1.7566 -1.1557 C 0 0 2 0 0 0 0.9200 2.7884 -1.0636 H 0 0 0 0 0 0 2.3084 1.5157 -0.0281 C 0 0 2 0 0 0 1.7998 1.3423 0.9216 H 0 0 0 0 0 0 3.2412 2.7149 0.1943 C 0 0 0 0 0 0 2.8119 3.8489 0.3857 O 0 0 0 0 0 0 4.5416 2.4120 0.1583 N 0 0 0 0 0 0 4.8310 1.1394 -0.0824 C 0 0 0 0 0 0 5.9791 0.7138 -0.1491 O 0 0 0 0 0 0 3.4319 0.1226 -0.3015 S 0 0 0 0 0 0 0.0363 0.8641 -0.9515 C 0 0 0 0 0 0 0.1755 -0.3561 -0.9635 O 0 0 0 0 0 0 -1.1332 1.4943 -0.7452 N 0 0 0 0 0 0 -2.4221 0.9354 -0.5324 C 0 0 0 0 0 0 -3.3822 1.7469 0.1125 C 0 0 0 0 0 0 -4.6865 1.2646 0.3404 C 0 0 0 0 0 0 -5.0375 -0.0280 -0.0888 C 0 0 0 0 0 0 -4.0967 -0.8439 -0.7441 C 0 0 0 0 0 0 -2.7919 -0.3616 -0.9700 C 0 0 0 0 0 0 -6.6966 -0.6264 0.2195 S 0 0 0 0 0 0 -7.6667 0.4178 -0.1330 O 0 0 0 0 0 0 -6.8151 -1.9925 -0.3059 O 0 0 0 0 0 0 -6.7287 -0.7696 1.9115 N 0 0 0 0 0 0 2.6864 2.2539 -2.7494 H 0 0 0 0 0 0 2.1079 0.5884 -2.8160 H 0 0 0 0 0 0 1.0651 1.9015 -3.3261 H 0 0 0 0 0 0 5.2593 3.1023 0.2949 H 0 0 0 0 0 0 -1.0765 2.4986 -0.6846 H 0 0 0 0 0 0 -3.1279 2.7427 0.4459 H 0 0 0 0 0 0 -5.4262 1.8746 0.8388 H 0 0 0 0 0 0 -4.3788 -1.8326 -1.0759 H 0 0 0 0 0 0 -2.0933 -1.0017 -1.4888 H 0 0 0 0 0 0 -6.1914 -1.5919 2.1765 H 0 0 0 0 0 0 -7.6994 -0.8707 2.1994 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 12 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC02699293 > 2_S_4_12_1_3 > 4_R_11_6_2_5 > -54.2081 > 0.000106911 > 1 > 2_S_4_12_1_3 > 4_R_11_6_2_5 > 2_S_4_12_1_3 > 4_R_11_6_2_5 > ZINC02699293-1238 $$$$ ZINC02712788 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -5.7186 5.0236 3.2101 C 0 0 0 0 0 0 -4.1958 5.1949 2.9982 C 0 0 0 0 0 0 -3.4025 4.7673 4.2609 C 0 0 0 0 0 0 -2.0052 4.7183 3.9964 O 0 0 0 0 0 0 -3.8921 6.6751 2.6487 C 0 0 0 0 0 0 -4.4150 7.5773 3.6068 O 0 0 0 0 0 0 -3.7417 4.3926 1.8575 N 0 0 0 0 0 0 -3.7877 3.0593 1.7106 C 0 0 0 0 0 0 -4.4030 2.3094 2.4636 O 0 0 0 0 0 0 -2.9919 2.4705 0.5435 C 0 0 0 0 0 0 -1.5824 3.0168 0.3508 C 0 0 0 0 0 0 -0.6130 2.9224 1.2981 C 0 0 0 0 0 0 0.7193 3.4716 1.0558 C 0 0 0 0 0 0 1.6600 3.4409 1.8448 O 0 0 0 0 0 0 0.8853 4.0667 -0.1940 N 0 0 0 0 0 0 1.7926 4.4538 -0.3998 H 0 0 0 0 0 0 -0.0919 4.1602 -1.1737 C 0 0 0 0 0 0 0.1210 4.6949 -2.2539 O 0 0 0 0 0 0 -1.3352 3.6176 -0.8725 N 0 0 0 0 0 0 -2.0246 3.6709 -1.6092 H 0 0 0 0 0 0 -5.9902 3.9995 3.4634 H 0 0 0 0 0 0 -6.0778 5.6473 4.0291 H 0 0 0 0 0 0 -6.2780 5.3034 2.3177 H 0 0 0 0 0 0 -3.5939 5.4584 5.0834 H 0 0 0 0 0 0 -3.7269 3.7839 4.6050 H 0 0 0 0 0 0 -1.5639 4.4501 4.7892 H 0 0 0 0 0 0 -2.8157 6.8365 2.5652 H 0 0 0 0 0 0 -4.3238 6.9317 1.6800 H 0 0 0 0 0 0 -4.1470 8.4548 3.3777 H 0 0 0 0 0 0 -3.1415 4.8824 1.2147 H 0 0 0 0 0 0 -3.5837 2.6006 -0.3627 H 0 0 0 0 0 0 -2.9135 1.3930 0.6965 H 0 0 0 0 0 0 -0.8186 2.4502 2.2487 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 M END > ZINC02712788 > -39.1571 > 0.000115037 > 1 > ZINC02712788-1239 $$$$ ZINC02718752 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.9123 2.8678 0.8664 C 0 0 0 0 0 0 0.2008 1.9478 0.4085 C 0 0 0 0 0 0 1.1125 2.3794 -0.5791 C 0 0 0 0 0 0 2.1466 1.5231 -1.0070 C 0 0 0 0 0 0 2.2632 0.2374 -0.4455 C 0 0 0 0 0 0 1.3571 -0.2014 0.5394 C 0 0 0 0 0 0 0.3236 0.6566 0.9658 C 0 0 0 0 0 0 3.5715 -0.8482 -1.0053 S 0 0 0 0 0 0 4.7994 -0.0739 -1.2389 O 0 0 0 0 0 0 3.6046 -2.0632 -0.1809 O 0 0 0 0 0 0 3.0385 -1.3269 -2.5524 N 0 0 1 0 0 0 4.0108 -2.0344 -3.2258 N 0 0 0 0 0 0 3.6848 -3.3349 -3.5583 C 0 0 0 0 0 0 4.7800 -4.0951 -3.9681 N 0 0 0 0 0 0 5.6993 -3.6941 -4.0137 H 0 0 0 0 0 0 4.6942 -5.3886 -4.3306 C 0 0 0 0 0 0 5.6687 -6.0473 -4.6928 O 0 0 0 0 0 0 3.2902 -5.9547 -4.2554 C 0 0 0 0 0 0 2.2883 -5.2451 -3.8814 N 0 0 0 0 0 0 2.4764 -3.8276 -3.5023 N 0 0 0 0 0 0 3.1146 -7.4059 -4.6444 C 0 0 0 0 0 0 -1.1774 2.6724 1.9060 H 0 0 0 0 0 0 -0.6119 3.9132 0.7886 H 0 0 0 0 0 0 -1.8007 2.7193 0.2520 H 0 0 0 0 0 0 1.0233 3.3662 -1.0110 H 0 0 0 0 0 0 2.8524 1.8419 -1.7607 H 0 0 0 0 0 0 1.4588 -1.1906 0.9627 H 0 0 0 0 0 0 -0.3721 0.3192 1.7212 H 0 0 0 0 0 0 2.2083 -1.9200 -2.4570 H 0 0 0 0 0 0 4.9661 -1.7280 -3.0854 H 0 0 0 0 0 0 3.7187 -8.0425 -3.9980 H 0 0 0 0 0 0 2.0713 -7.7078 -4.5527 H 0 0 0 0 0 0 3.4314 -7.5582 -5.6760 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC02718752 > -10.339 > 0.000118543 > 1 > 11_R_8_12_29 > 11_R_8_12_29 > ZINC02718752-1240 $$$$ ZINC02718752 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.5005 3.4147 -0.0043 C 0 0 0 0 0 0 1.4408 1.9044 -0.1049 C 0 0 0 0 0 0 0.2485 1.2218 0.2199 C 0 0 0 0 0 0 0.1928 -0.1835 0.1303 C 0 0 0 0 0 0 1.3317 -0.9006 -0.2827 C 0 0 0 0 0 0 2.5264 -0.2270 -0.6047 C 0 0 0 0 0 0 2.5798 1.1783 -0.5151 C 0 0 0 0 0 0 1.2530 -2.6861 -0.4140 S 0 0 0 0 0 0 2.6222 -3.2144 -0.5012 O 0 0 0 0 0 0 0.3086 -3.1960 0.5882 O 0 0 0 0 0 0 0.5190 -2.9241 -1.9491 N 0 0 1 0 0 0 1.3111 -2.5336 -3.0236 N 0 0 0 0 0 0 2.2866 -3.3975 -3.4436 C 0 0 0 0 0 0 3.4248 -2.8256 -3.8165 N 0 0 0 0 0 0 6.2398 -3.8402 -4.7403 H 0 0 0 0 0 0 4.3946 -3.6827 -4.1850 C 0 0 0 0 0 0 5.5999 -3.1699 -4.5679 O 0 0 0 0 0 0 4.1590 -5.0775 -4.1747 C 0 0 0 0 0 0 2.9550 -5.5692 -3.7970 N 0 0 0 0 0 0 1.9978 -4.7082 -3.4219 N 0 0 0 0 0 0 5.2146 -6.0856 -4.5794 C 0 0 0 0 0 0 1.8133 3.7130 0.9967 H 0 0 0 0 0 0 2.2100 3.8265 -0.7227 H 0 0 0 0 0 0 0.5247 3.8581 -0.2054 H 0 0 0 0 0 0 -0.6261 1.7706 0.5394 H 0 0 0 0 0 0 -0.7138 -0.7184 0.3747 H 0 0 0 0 0 0 3.3937 -0.7914 -0.9174 H 0 0 0 0 0 0 3.4979 1.6936 -0.7599 H 0 0 0 0 0 0 0.3352 -3.9277 -2.0338 H 0 0 0 0 0 0 1.6506 -1.5865 -3.0755 H 0 0 0 0 0 0 6.0747 -6.0205 -3.9130 H 0 0 0 0 0 0 4.8250 -7.1032 -4.5283 H 0 0 0 0 0 0 5.5433 -5.9014 -5.6021 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 21 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC02718752 > -43.701 > 0.000122764 > 1 > 11_R_8_12_29 > 11_R_8_12_29 > ZINC02718752-1241 $$$$ ZINC02718752 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.5005 3.4147 -0.0043 C 0 0 0 0 0 0 1.4408 1.9044 -0.1049 C 0 0 0 0 0 0 0.2485 1.2218 0.2199 C 0 0 0 0 0 0 0.1928 -0.1835 0.1303 C 0 0 0 0 0 0 1.3317 -0.9006 -0.2827 C 0 0 0 0 0 0 2.5264 -0.2270 -0.6047 C 0 0 0 0 0 0 2.5798 1.1783 -0.5151 C 0 0 0 0 0 0 1.2530 -2.6861 -0.4140 S 0 0 0 0 0 0 2.6222 -3.2144 -0.5012 O 0 0 0 0 0 0 0.3086 -3.1960 0.5882 O 0 0 0 0 0 0 0.5190 -2.9241 -1.9491 N 0 0 1 0 0 0 1.3111 -2.5336 -3.0236 N 0 0 0 0 0 0 2.2866 -3.3975 -3.4436 C 0 0 0 0 0 0 3.4248 -2.8256 -3.8165 N 0 0 0 0 0 0 6.2398 -3.8402 -4.7403 H 0 0 0 0 0 0 4.3946 -3.6827 -4.1850 C 0 0 0 0 0 0 5.5999 -3.1699 -4.5679 O 0 0 0 0 0 0 4.1590 -5.0775 -4.1747 C 0 0 0 0 0 0 2.9550 -5.5692 -3.7970 N 0 0 0 0 0 0 1.9978 -4.7082 -3.4219 N 0 0 0 0 0 0 5.2146 -6.0856 -4.5794 C 0 0 0 0 0 0 1.8133 3.7130 0.9967 H 0 0 0 0 0 0 2.2100 3.8265 -0.7227 H 0 0 0 0 0 0 0.5247 3.8581 -0.2054 H 0 0 0 0 0 0 -0.6261 1.7706 0.5394 H 0 0 0 0 0 0 -0.7138 -0.7184 0.3747 H 0 0 0 0 0 0 3.3937 -0.7914 -0.9174 H 0 0 0 0 0 0 3.4979 1.6936 -0.7599 H 0 0 0 0 0 0 0.3352 -3.9277 -2.0338 H 0 0 0 0 0 0 1.6506 -1.5865 -3.0755 H 0 0 0 0 0 0 6.0747 -6.0205 -3.9130 H 0 0 0 0 0 0 4.8250 -7.1032 -4.5283 H 0 0 0 0 0 0 5.5433 -5.9014 -5.6021 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 21 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC02718752 > -43.701 > 0.000122764 > 1 > 11_R_8_12_29 > 11_R_8_12_29 > ZINC02718752-1242 $$$$ ZINC02731888 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.1346 0.3348 -0.9926 C 0 0 0 0 0 0 0.0252 1.7555 -0.7447 N 0 0 0 0 0 0 -1.0858 2.4788 -0.3537 C 0 0 0 0 0 0 -0.6547 3.7649 -0.2781 C 0 0 0 0 0 0 0.7287 3.7612 -0.5743 C 0 0 0 0 0 0 1.1263 2.5358 -0.8989 N 0 0 0 0 0 0 -1.6472 5.2002 0.1482 S 0 0 0 0 0 0 -2.7493 4.6842 0.9726 O 0 0 0 0 0 0 -0.6939 6.1983 0.6518 O 0 0 0 0 0 0 -2.3003 5.7762 -1.3506 N 0 0 2 0 0 0 -3.4728 5.1057 -1.9461 C 0 0 0 0 0 0 -3.0592 4.1278 -3.0614 C 0 0 0 0 0 0 -2.1654 4.8132 -4.1045 C 0 0 0 0 0 0 -0.9365 5.4349 -3.4167 C 0 0 2 0 0 0 -0.3674 4.6320 -2.9508 H 0 0 0 0 0 0 -1.3961 6.4274 -2.3234 C 0 0 0 0 0 0 -0.0229 6.1263 -4.4382 C 0 0 0 0 0 0 -0.4349 7.0854 -5.0897 O 0 0 0 0 0 0 1.2173 5.6391 -4.5837 N 0 0 0 0 0 0 2.0920 6.2106 -5.5051 N 0 0 0 0 0 0 0.8810 -0.0976 -0.3254 H 0 0 0 0 0 0 -0.8237 -0.1543 -0.8172 H 0 0 0 0 0 0 0.4387 0.1635 -2.0256 H 0 0 0 0 0 0 -2.0589 2.0449 -0.1777 H 0 0 0 0 0 0 1.4244 4.5876 -0.5967 H 0 0 0 0 0 0 -4.0476 4.5915 -1.1748 H 0 0 0 0 0 0 -4.1342 5.8708 -2.3549 H 0 0 0 0 0 0 -2.5361 3.2731 -2.6338 H 0 0 0 0 0 0 -3.9503 3.7258 -3.5453 H 0 0 0 0 0 0 -1.8543 4.0927 -4.8621 H 0 0 0 0 0 0 -2.7335 5.5861 -4.6256 H 0 0 0 0 0 0 -1.9229 7.2685 -2.7778 H 0 0 0 0 0 0 -0.5376 6.8569 -1.8047 H 0 0 0 0 0 0 1.5320 4.8373 -4.0544 H 0 0 0 0 0 0 1.5278 6.7013 -6.2008 H 0 0 0 0 0 0 2.6584 6.9148 -5.0353 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC02731888 > 14_R_17_16_13_15 > -10.8947 > 0.000101609 > 1 > 10_R_7_16_11 > 14_R_17_16_13_15 > 10_R_7_16_11 > 14_R_17_16_13_15 > ZINC02731888-1243 $$$$ ZINC02738354 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.9072 1.1235 1.5094 C 0 0 0 0 0 0 1.1365 -0.2211 1.1546 C 0 0 0 0 0 0 1.4319 -0.5490 -0.1816 C 0 0 0 0 0 0 1.4978 0.4538 -1.1658 C 0 0 0 0 0 0 1.2697 1.7982 -0.8104 C 0 0 0 0 0 0 0.9626 2.1422 0.5250 C 0 0 0 0 0 0 0.7632 3.5185 0.8130 N 0 0 0 0 0 0 0.0871 4.0782 1.8335 C 0 0 0 0 0 0 -0.5078 3.4501 2.7055 O 0 0 0 0 0 0 0.0443 5.6026 1.8650 C 0 0 0 0 0 0 -0.7391 6.1017 0.7565 N 0 0 0 0 0 0 -2.0590 6.1566 0.5686 C 0 0 0 0 0 0 -2.3552 6.6559 -0.6213 N 0 0 0 0 0 0 -1.1141 6.9155 -1.1778 N 0 0 0 0 0 0 -0.1497 6.5846 -0.3655 N 0 0 0 0 0 0 1.7100 -2.2537 -0.6536 S 0 0 0 0 0 0 3.0011 -2.3647 -1.3435 O 0 0 0 0 0 0 1.3700 -3.1209 0.4816 O 0 0 0 0 0 0 0.5074 -2.5179 -1.8240 N 0 0 0 0 0 0 0.6978 1.3502 2.5446 H 0 0 0 0 0 0 1.0920 -0.9998 1.9023 H 0 0 0 0 0 0 1.7268 0.1794 -2.1857 H 0 0 0 0 0 0 1.3252 2.5582 -1.5769 H 0 0 0 0 0 0 1.1115 4.1638 0.1181 H 0 0 0 0 0 0 -0.4067 5.9458 2.7967 H 0 0 0 0 0 0 1.0538 6.0128 1.8195 H 0 0 0 0 0 0 -2.7929 5.8241 1.2882 H 0 0 0 0 0 0 0.7403 -3.3718 -2.3261 H 0 0 0 0 0 0 -0.3881 -2.6158 -1.3511 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC02738354 > -27.6245 > 0.000132816 > 1 > ZINC02738354-1244 $$$$ ZINC02741087 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.6379 2.9137 -1.6968 C 0 0 0 0 0 0 -0.0501 2.6316 -0.4543 N 0 0 0 0 0 0 -0.0389 1.5485 0.3327 C 0 0 0 0 0 0 -0.8277 1.7314 1.3829 N 0 0 0 0 0 0 -1.3359 3.0038 1.2014 N 0 0 0 0 0 0 -0.8767 3.5440 0.1102 N 0 0 0 0 0 0 0.9120 0.1043 -0.0208 S 0 0 0 0 0 0 0.3986 -0.9232 1.4014 C 0 0 0 0 0 0 1.0262 -2.3169 1.4501 C 0 0 0 0 0 0 0.6055 -3.1298 2.2685 O 0 0 0 0 0 0 2.0098 -2.5687 0.5683 N 0 0 0 0 0 0 2.7712 -3.7523 0.3769 C 0 0 0 0 0 0 3.4173 -3.9116 -0.8693 C 0 0 0 0 0 0 4.2032 -5.0529 -1.1247 C 0 0 0 0 0 0 4.3545 -6.0332 -0.1275 C 0 0 0 0 0 0 3.7282 -5.8831 1.1237 C 0 0 0 0 0 0 2.9404 -4.7423 1.3776 C 0 0 0 0 0 0 5.3497 -7.4807 -0.4742 S 0 0 0 0 0 0 6.5651 -7.0787 -1.1933 O 0 0 0 0 0 0 5.4130 -8.3150 0.7326 O 0 0 0 0 0 0 4.3866 -8.3324 -1.5838 N 0 0 0 0 0 0 0.3506 2.1775 -2.4474 H 0 0 0 0 0 0 0.3792 3.9098 -2.0576 H 0 0 0 0 0 0 1.7147 2.8617 -1.5367 H 0 0 0 0 0 0 0.6494 -0.4070 2.3289 H 0 0 0 0 0 0 -0.6859 -1.0392 1.3861 H 0 0 0 0 0 0 2.1765 -1.8136 -0.0808 H 0 0 0 0 0 0 3.3110 -3.1655 -1.6435 H 0 0 0 0 0 0 4.6960 -5.1874 -2.0769 H 0 0 0 0 0 0 3.8571 -6.6383 1.8854 H 0 0 0 0 0 0 2.4823 -4.6444 2.3509 H 0 0 0 0 0 0 3.6133 -8.7599 -1.0794 H 0 0 0 0 0 0 4.9660 -9.0467 -2.0188 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC02741087 > -32.3734 > 0.000101311 > 1 > ZINC02741087-1245 $$$$ ZINC02751720 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -3.2137 0.8946 -1.3319 C 0 0 0 0 0 0 -4.3786 0.2122 -0.9273 C 0 0 0 0 0 0 -4.2726 -1.0704 -0.3576 C 0 0 0 0 0 0 -3.0139 -1.6771 -0.1840 C 0 0 0 0 0 0 -1.8502 -0.9933 -0.5895 C 0 0 0 0 0 0 -1.9461 0.2954 -1.1609 C 0 0 0 0 0 0 -0.6837 1.0343 -1.5857 C 0 0 0 0 0 0 0.2947 1.2886 -0.5264 N 0 0 0 0 0 0 0.0500 1.6363 0.7509 C 0 0 0 0 0 0 -1.0717 1.9257 1.1588 O 0 0 0 0 0 0 1.2223 1.7121 1.7317 C 0 0 0 0 0 0 2.4784 1.1457 1.2220 C 0 0 0 0 0 0 3.4642 0.7004 0.8110 N 0 0 0 0 0 0 -5.7552 -1.9143 0.1854 S 0 0 0 0 0 0 -6.6305 -2.1546 -0.9685 O 0 0 0 0 0 0 -5.3744 -3.0028 1.0950 O 0 0 0 0 0 0 -6.5270 -0.7452 1.1477 N 0 0 0 0 0 0 -3.2985 1.8836 -1.7583 H 0 0 0 0 0 0 -5.3540 0.6621 -1.0439 H 0 0 0 0 0 0 -2.9494 -2.6593 0.2614 H 0 0 0 0 0 0 -0.8835 -1.4557 -0.4526 H 0 0 0 0 0 0 -0.9549 1.9924 -2.0312 H 0 0 0 0 0 0 -0.1994 0.4577 -2.3745 H 0 0 0 0 0 0 1.2546 1.1015 -0.7811 H 0 0 0 0 0 0 1.4012 2.7534 1.9976 H 0 0 0 0 0 0 0.9601 1.1806 2.6461 H 0 0 0 0 0 0 -6.0070 -0.6475 2.0168 H 0 0 0 0 0 0 -7.4754 -1.0643 1.3309 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 3 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC02751720 > -31.1093 > 0.000101546 > 1 > ZINC02751720-1246 $$$$ ZINC02759095 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.8948 4.2252 -0.0599 C 0 0 0 0 0 0 2.5848 3.6145 0.2972 C 0 0 0 0 0 0 1.6415 2.9388 -0.4232 C 0 0 0 0 0 0 0.6451 2.6447 0.5485 C 0 0 0 0 0 0 0.9535 3.0970 1.7474 N 0 0 0 0 0 0 2.1969 3.7216 1.5962 O 0 0 0 0 0 0 -0.5638 1.9506 0.3393 N 0 0 0 0 0 0 -1.0610 1.4342 -0.7961 C 0 0 0 0 0 0 -0.4941 1.4734 -1.8862 O 0 0 0 0 0 0 -2.4132 0.7326 -0.6919 C 0 0 0 0 0 0 -3.5645 1.5044 0.4867 S 0 0 0 0 0 0 -4.9776 0.3841 0.3292 C 0 0 0 0 0 0 -6.0262 0.8016 1.1499 N 0 0 0 0 0 0 -5.9174 1.6298 1.7108 H 0 0 0 0 0 0 -7.2083 0.1604 1.2453 C 0 0 0 0 0 0 -8.0918 0.5799 1.9882 O 0 0 0 0 0 0 -7.3235 -1.0346 0.4086 C 0 0 0 0 0 0 -6.2822 -1.4026 -0.3723 C 0 0 0 0 0 0 -5.0921 -0.6780 -0.4078 N 0 0 0 0 0 0 -6.2577 -2.4997 -1.2046 N 0 0 0 0 0 0 4.7004 3.7704 0.5164 H 0 0 0 0 0 0 4.1145 4.0879 -1.1184 H 0 0 0 0 0 0 3.8901 5.2946 0.1505 H 0 0 0 0 0 0 1.6610 2.6953 -1.4751 H 0 0 0 0 0 0 -1.1359 1.8560 1.1627 H 0 0 0 0 0 0 -2.8806 0.7155 -1.6774 H 0 0 0 0 0 0 -2.2452 -0.3058 -0.4048 H 0 0 0 0 0 0 -8.2408 -1.6040 0.4285 H 0 0 0 0 0 0 -5.4552 -2.6973 -1.7851 H 0 0 0 0 0 0 -7.0506 -3.1145 -1.3219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC02759095 > -54.1184 > 0.000100786 > 1 > ZINC02759095-1247 $$$$ ZINC02759095 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.8684 4.2397 0.0532 C 0 0 0 0 0 0 2.6996 3.3218 0.1421 C 0 0 0 0 0 0 1.3673 3.4788 -0.1131 C 0 0 0 0 0 0 0.8290 2.1954 0.1829 C 0 0 0 0 0 0 1.7490 1.3386 0.5810 N 0 0 0 0 0 0 2.9528 2.0523 0.5580 O 0 0 0 0 0 0 -0.5217 1.8047 0.0872 N 0 0 0 0 0 0 -1.5924 2.5196 -0.2924 C 0 0 0 0 0 0 -1.5541 3.6996 -0.6362 O 0 0 0 0 0 0 -2.9375 1.7978 -0.2892 C 0 0 0 0 0 0 -2.8666 0.0526 0.2392 S 0 0 0 0 0 0 -4.5754 -0.4256 0.1132 C 0 0 0 0 0 0 -5.4421 0.4914 -0.2944 N 0 0 0 0 0 0 -8.5129 0.6850 -0.8329 H 0 0 0 0 0 0 -6.7200 0.1069 -0.3806 C 0 0 0 0 0 0 -7.6353 1.0244 -0.7960 O 0 0 0 0 0 0 -7.1219 -1.1964 -0.0572 C 0 0 0 0 0 0 -6.1060 -2.0626 0.3587 C 0 0 0 0 0 0 -4.8327 -1.6834 0.4458 N 0 0 0 0 0 0 -6.3632 -3.3266 0.6931 N 0 0 0 0 0 0 4.3464 4.3478 1.0266 H 0 0 0 0 0 0 4.6086 3.8519 -0.6465 H 0 0 0 0 0 0 3.5633 5.2287 -0.2878 H 0 0 0 0 0 0 0.8583 4.3672 -0.4561 H 0 0 0 0 0 0 -0.7109 0.8464 0.3416 H 0 0 0 0 0 0 -3.6169 2.3421 0.3676 H 0 0 0 0 0 0 -3.3565 1.8493 -1.2947 H 0 0 0 0 0 0 -8.1489 -1.5191 -0.1225 H 0 0 0 0 0 0 -5.6020 -3.9199 0.9882 H 0 0 0 0 0 0 -7.2856 -3.7292 0.6679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 28 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC02759095 > -179.356 > 0.000129711 > 1 > ZINC02759095-1248 $$$$ ZINC02759095 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.9647 4.1089 -0.0909 C 0 0 0 0 0 0 2.5971 3.6497 0.2772 C 0 0 0 0 0 0 1.6987 2.8141 -0.3229 C 0 0 0 0 0 0 0.5969 2.8269 0.5773 C 0 0 0 0 0 0 0.8059 3.5976 1.6256 N 0 0 0 0 0 0 2.0871 4.1303 1.4423 O 0 0 0 0 0 0 -0.6173 2.1238 0.4383 N 0 0 0 0 0 0 -1.0147 1.2994 -0.5444 C 0 0 0 0 0 0 -0.3391 1.0156 -1.5314 O 0 0 0 0 0 0 -2.4051 0.6729 -0.4219 C 0 0 0 0 0 0 -3.3406 1.1450 1.0697 S 0 0 0 0 0 0 -4.9251 0.2499 0.9237 C 0 0 0 0 0 0 -5.8707 0.3320 1.8084 N 0 0 0 0 0 0 -4.2729 -0.5759 -0.8993 H 0 0 0 0 0 0 -7.0612 -0.3839 1.6302 C 0 0 0 0 0 0 -7.9772 -0.3292 2.4480 O 0 0 0 0 0 0 -7.1753 -1.2086 0.4210 C 0 0 0 0 0 0 -6.1663 -1.2649 -0.4736 C 0 0 0 0 0 0 -5.0193 -0.5284 -0.2283 N 0 0 0 0 0 0 -6.3106 -2.0523 -1.5999 N 0 0 0 0 0 0 4.6848 3.8237 0.6759 H 0 0 0 0 0 0 4.2831 3.6705 -1.0364 H 0 0 0 0 0 0 3.9909 5.1937 -0.1930 H 0 0 0 0 0 0 1.8122 2.2806 -1.2547 H 0 0 0 0 0 0 -1.2737 2.2687 1.1909 H 0 0 0 0 0 0 -2.9754 0.9586 -1.3062 H 0 0 0 0 0 0 -2.2820 -0.4104 -0.4380 H 0 0 0 0 0 0 -8.0876 -1.7669 0.2692 H 0 0 0 0 0 0 -5.6100 -2.1540 -2.3197 H 0 0 0 0 0 0 -7.1578 -2.5825 -1.7593 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 28 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC02759095 > -19.9911 > 0.000146955 > 1 > ZINC02759095-1249 $$$$ ZINC02759095 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.8684 4.2397 0.0532 C 0 0 0 0 0 0 2.6996 3.3218 0.1421 C 0 0 0 0 0 0 1.3673 3.4788 -0.1131 C 0 0 0 0 0 0 0.8290 2.1954 0.1829 C 0 0 0 0 0 0 1.7490 1.3386 0.5810 N 0 0 0 0 0 0 2.9528 2.0523 0.5580 O 0 0 0 0 0 0 -0.5217 1.8047 0.0872 N 0 0 0 0 0 0 -1.5924 2.5196 -0.2924 C 0 0 0 0 0 0 -1.5541 3.6996 -0.6362 O 0 0 0 0 0 0 -2.9375 1.7978 -0.2892 C 0 0 0 0 0 0 -2.8666 0.0526 0.2392 S 0 0 0 0 0 0 -4.5754 -0.4256 0.1132 C 0 0 0 0 0 0 -5.4421 0.4914 -0.2944 N 0 0 0 0 0 0 -8.5129 0.6850 -0.8329 H 0 0 0 0 0 0 -6.7200 0.1069 -0.3806 C 0 0 0 0 0 0 -7.6353 1.0244 -0.7960 O 0 0 0 0 0 0 -7.1219 -1.1964 -0.0572 C 0 0 0 0 0 0 -6.1060 -2.0626 0.3587 C 0 0 0 0 0 0 -4.8327 -1.6834 0.4458 N 0 0 0 0 0 0 -6.3632 -3.3266 0.6931 N 0 0 0 0 0 0 4.3464 4.3478 1.0266 H 0 0 0 0 0 0 4.6086 3.8519 -0.6465 H 0 0 0 0 0 0 3.5633 5.2287 -0.2878 H 0 0 0 0 0 0 0.8583 4.3672 -0.4561 H 0 0 0 0 0 0 -0.7109 0.8464 0.3416 H 0 0 0 0 0 0 -3.6169 2.3421 0.3676 H 0 0 0 0 0 0 -3.3565 1.8493 -1.2947 H 0 0 0 0 0 0 -8.1489 -1.5191 -0.1225 H 0 0 0 0 0 0 -5.6020 -3.9199 0.9882 H 0 0 0 0 0 0 -7.2856 -3.7292 0.6679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 28 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC02759095 > -179.356 > 0.000129711 > 1 > ZINC02759095-1250 $$$$ ZINC02761122 3D Structure written by MMmdl. 26 25 0 0 1 0 999 V2000 -2.2377 2.0025 0.3575 C 0 0 0 0 0 0 -0.9610 1.1804 0.4104 C 0 0 0 0 0 0 -0.9497 0.0002 0.7673 O 0 0 0 0 0 0 0.1401 1.8666 0.0325 O 0 0 0 0 0 0 1.2236 1.0208 0.1198 N 0 0 0 0 0 0 2.4487 1.4433 -0.2586 C 0 0 0 0 0 0 3.5436 3.0406 -1.0000 H 0 0 0 0 0 0 3.5717 0.5937 -0.1972 C 0 0 0 0 0 0 4.7331 -0.7248 -1.2825 H 0 0 0 0 0 0 4.3243 0.5487 0.9289 N 0 0 0 0 0 0 5.6693 0.2828 0.7779 O 0 0 0 0 0 0 6.2619 1.3680 0.2162 C 0 0 0 0 0 0 5.6391 2.3240 -0.2657 O 0 0 0 0 0 0 7.7785 1.2862 0.1881 C 0 0 0 0 0 0 -2.1660 2.8728 1.0102 H 0 0 0 0 0 0 -2.4371 2.3437 -0.6585 H 0 0 0 0 0 0 -3.0877 1.4026 0.6858 H 0 0 0 0 0 0 0.9450 0.0878 0.4349 H 0 0 0 0 0 0 4.1357 1.1246 1.7439 H 0 0 0 0 0 0 8.1115 0.4342 -0.4051 H 0 0 0 0 0 0 8.2033 2.1913 -0.2480 H 0 0 0 0 0 0 8.1771 1.1787 1.1976 H 0 0 0 0 0 0 2.6195 2.6910 -0.7399 N 0 3 0 0 0 0 1.8350 3.3312 -0.8357 H 0 0 0 0 0 0 3.9265 -0.1056 -1.2997 N 0 3 0 0 0 0 3.4483 -0.0094 -2.1910 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 8 1 0 0 0 6 23 2 0 0 0 7 23 1 0 0 0 8 10 1 0 0 0 8 25 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 20 1 0 0 0 14 21 1 0 0 0 14 22 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 M CHG 2 23 1 25 1 M END > ZINC02761122 > 41.4467 > 0.000174664 > 1 > ZINC02761122-1251 $$$$ ZINC02769116 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.5200 2.0842 -0.0282 C 0 0 0 0 0 0 1.0534 1.8565 -0.1451 C 0 0 0 0 0 0 0.2462 0.7958 0.1522 C 0 0 0 0 0 0 -1.0476 1.2642 -0.2096 C 0 0 0 0 0 0 -1.0281 2.4948 -0.6828 N 0 0 0 0 0 0 0.3160 2.8835 -0.6452 O 0 0 0 0 0 0 -2.2612 0.5551 -0.1050 N 0 0 0 0 0 0 -2.4865 -0.6893 0.3446 C 0 0 0 0 0 0 -1.6128 -1.4482 0.7602 O 0 0 0 0 0 0 -3.9333 -1.1750 0.3303 C 0 0 0 0 0 0 -5.1406 0.0350 -0.3062 S 0 0 0 0 0 0 -6.6633 -0.8759 -0.1667 C 0 0 0 0 0 0 -7.7449 -0.2219 -0.5707 N 0 0 0 0 0 0 -8.8978 -0.8842 -0.4757 C 0 0 0 0 0 0 -8.9739 -2.1907 0.0188 C 0 0 0 0 0 0 -7.7591 -2.7630 0.4098 C 0 0 0 0 0 0 -6.5984 -2.1118 0.3202 N 0 0 0 0 0 0 -7.6967 -4.0024 0.8978 N 0 0 0 0 0 0 -9.9845 -0.2269 -0.8817 N 0 0 0 0 0 0 2.9541 2.2989 -1.0046 H 0 0 0 0 0 0 2.7261 2.9300 0.6275 H 0 0 0 0 0 0 3.0202 1.2067 0.3809 H 0 0 0 0 0 0 0.5334 -0.1609 0.5623 H 0 0 0 0 0 0 -3.0802 1.0579 -0.4139 H 0 0 0 0 0 0 -3.9841 -2.0807 -0.2748 H 0 0 0 0 0 0 -4.2108 -1.4535 1.3474 H 0 0 0 0 0 0 -9.9097 -2.7219 0.0935 H 0 0 0 0 0 0 -6.8056 -4.3875 1.1712 H 0 0 0 0 0 0 -8.5105 -4.5851 1.0094 H 0 0 0 0 0 0 -10.9083 -0.6263 -0.8564 H 0 0 0 0 0 0 -9.8890 0.7142 -1.2322 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC02769116 > -182.081 > 8.73136e-05 > 1 > ZINC02769116-1252 $$$$ ZINC02785074 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.1052 1.5689 0.0281 C 0 0 0 0 0 0 -0.0436 0.0588 0.0137 C 0 0 0 0 0 0 -0.0167 -0.5280 -1.1759 N 0 0 0 0 0 0 0.0473 -1.8695 -1.1855 C 0 0 0 0 0 0 0.0843 -2.6229 -0.0009 C 0 0 0 0 0 0 0.0472 -1.8816 1.1872 C 0 0 0 0 0 0 -0.0148 -0.5494 1.1951 N 0 0 0 0 0 0 0.0709 -2.4498 2.3914 N 0 0 0 0 0 0 0.1832 -4.1406 -0.0460 C 0 0 0 0 0 0 -1.4733 -4.8804 0.0430 S 0 0 0 0 0 0 -1.0660 -6.6489 -0.0263 C 0 0 0 0 0 0 -2.2298 -7.4186 0.0180 N 0 0 0 0 0 0 -3.1231 -6.9590 0.0765 H 0 0 0 0 0 0 -2.2433 -8.7661 -0.0152 C 0 0 0 0 0 0 -3.3033 -9.3852 0.0277 O 0 0 0 0 0 0 -0.9213 -9.3873 -0.1032 C 0 0 0 0 0 0 0.1804 -8.6038 -0.1438 C 0 0 0 0 0 0 0.1009 -7.2128 -0.1043 N 0 0 0 0 0 0 1.4786 -9.0567 -0.2259 N 0 0 0 0 0 0 0.8997 1.9804 0.1151 H 0 0 0 0 0 0 -0.5569 1.9491 -0.8882 H 0 0 0 0 0 0 -0.6980 1.9216 0.8721 H 0 0 0 0 0 0 0.0740 -2.3476 -2.1537 H 0 0 0 0 0 0 -0.1396 -1.8379 3.1641 H 0 0 0 0 0 0 -0.2303 -3.4049 2.4878 H 0 0 0 0 0 0 0.6695 -4.4567 -0.9698 H 0 0 0 0 0 0 0.7991 -4.5081 0.7758 H 0 0 0 0 0 0 -0.8476 -10.4641 -0.1343 H 0 0 0 0 0 0 1.7143 -10.0382 -0.2626 H 0 0 0 0 0 0 2.2565 -8.4130 -0.2501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC02785074 > -130.65 > 0.000145708 > 1 > ZINC02785074-1253 $$$$ ZINC02785074 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.0438 1.5156 0.0409 C 0 0 0 0 0 0 0.0457 0.0043 0.0229 C 0 0 0 0 0 0 0.1262 -0.5795 -1.1657 N 0 0 0 0 0 0 0.1333 -1.9233 -1.1772 C 0 0 0 0 0 0 0.0665 -2.6804 0.0038 C 0 0 0 0 0 0 -0.0187 -1.9400 1.1897 C 0 0 0 0 0 0 -0.0252 -0.6057 1.2015 N 0 0 0 0 0 0 -0.0998 -2.5155 2.3872 N 0 0 0 0 0 0 0.1232 -4.2046 -0.0387 C 0 0 0 0 0 0 -1.5446 -4.9209 0.1022 S 0 0 0 0 0 0 -1.2290 -6.6811 0.0195 C 0 0 0 0 0 0 -2.2952 -7.4553 0.1575 N 0 0 0 0 0 0 -2.9469 -10.5112 0.1778 H 0 0 0 0 0 0 -2.0898 -8.7745 0.1012 C 0 0 0 0 0 0 -3.1652 -9.5976 0.2383 O 0 0 0 0 0 0 -0.8097 -9.3130 -0.0918 C 0 0 0 0 0 0 0.2289 -8.3867 -0.2207 C 0 0 0 0 0 0 0.0292 -7.0708 -0.1659 N 0 0 0 0 0 0 1.4894 -8.7780 -0.4068 N 0 0 0 0 0 0 1.0529 1.8858 0.2179 H 0 0 0 0 0 0 -0.3107 1.9164 -0.9088 H 0 0 0 0 0 0 -0.6061 1.8889 0.8322 H 0 0 0 0 0 0 0.2058 -2.3998 -2.1438 H 0 0 0 0 0 0 -0.3830 -1.8869 3.1214 H 0 0 0 0 0 0 -0.5396 -3.4216 2.4097 H 0 0 0 0 0 0 0.5775 -4.5344 -0.9736 H 0 0 0 0 0 0 0.7532 -4.5783 0.7695 H 0 0 0 0 0 0 -0.6307 -10.3755 -0.1387 H 0 0 0 0 0 0 1.7632 -9.7462 -0.4485 H 0 0 0 0 0 0 2.2183 -8.0849 -0.4824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 28 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC02785074 > -233.011 > 0.000135199 > 1 > ZINC02785074-1254 $$$$ ZINC02785074 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.0438 1.5156 0.0409 C 0 0 0 0 0 0 0.0457 0.0043 0.0229 C 0 0 0 0 0 0 0.1262 -0.5795 -1.1657 N 0 0 0 0 0 0 0.1333 -1.9233 -1.1772 C 0 0 0 0 0 0 0.0665 -2.6804 0.0038 C 0 0 0 0 0 0 -0.0187 -1.9400 1.1897 C 0 0 0 0 0 0 -0.0252 -0.6057 1.2015 N 0 0 0 0 0 0 -0.0998 -2.5155 2.3872 N 0 0 0 0 0 0 0.1232 -4.2046 -0.0387 C 0 0 0 0 0 0 -1.5446 -4.9209 0.1022 S 0 0 0 0 0 0 -1.2290 -6.6811 0.0195 C 0 0 0 0 0 0 -2.2952 -7.4553 0.1575 N 0 0 0 0 0 0 -2.9469 -10.5112 0.1778 H 0 0 0 0 0 0 -2.0898 -8.7745 0.1012 C 0 0 0 0 0 0 -3.1652 -9.5976 0.2383 O 0 0 0 0 0 0 -0.8097 -9.3130 -0.0918 C 0 0 0 0 0 0 0.2289 -8.3867 -0.2207 C 0 0 0 0 0 0 0.0292 -7.0708 -0.1659 N 0 0 0 0 0 0 1.4894 -8.7780 -0.4068 N 0 0 0 0 0 0 1.0529 1.8858 0.2179 H 0 0 0 0 0 0 -0.3107 1.9164 -0.9088 H 0 0 0 0 0 0 -0.6061 1.8889 0.8322 H 0 0 0 0 0 0 0.2058 -2.3998 -2.1438 H 0 0 0 0 0 0 -0.3830 -1.8869 3.1214 H 0 0 0 0 0 0 -0.5396 -3.4216 2.4097 H 0 0 0 0 0 0 0.5775 -4.5344 -0.9736 H 0 0 0 0 0 0 0.7532 -4.5783 0.7695 H 0 0 0 0 0 0 -0.6307 -10.3755 -0.1387 H 0 0 0 0 0 0 1.7632 -9.7462 -0.4485 H 0 0 0 0 0 0 2.2183 -8.0849 -0.4824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 28 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC02785074 > -233.011 > 0.000135199 > 1 > ZINC02785074-1255 $$$$ ZINC02788971 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.0152 0.4151 0.7545 C 0 0 0 0 0 0 1.2766 0.9268 1.0620 C 0 0 0 0 0 0 2.0479 0.5955 -0.0172 C 0 0 0 0 0 0 1.2545 -0.1456 -0.8606 N 0 0 0 0 0 0 1.5754 -0.5875 -1.7146 H 0 0 0 0 0 0 -0.0231 -0.2344 -0.4112 N 0 0 0 0 0 0 3.4906 0.8444 -0.2369 C 0 0 0 0 0 0 4.1922 -0.1199 -0.5409 O 0 0 0 0 0 0 3.9818 2.1090 -0.1587 N 0 0 0 0 0 0 3.1704 3.3410 -0.1442 C 0 0 0 0 0 0 3.4956 4.2296 -1.3591 C 0 0 0 0 0 0 5.0008 4.5385 -1.4610 C 0 0 0 0 0 0 5.8011 3.2243 -1.4284 C 0 0 0 0 0 0 5.4301 2.3711 -0.2027 C 0 0 0 0 0 0 5.3100 5.3299 -2.7376 C 0 0 0 0 0 0 5.0171 4.8883 -3.8412 O 0 0 0 0 0 0 5.9020 6.5100 -2.6123 N 0 0 0 0 0 0 1.6546 1.6268 2.2966 N 0 3 0 0 0 0 0.7473 2.0842 2.9804 O 0 0 0 0 0 0 2.8421 1.7167 2.5857 O 0 5 0 0 0 0 -0.9215 0.4686 1.3408 H 0 0 0 0 0 0 2.0975 3.1566 -0.1479 H 0 0 0 0 0 0 3.3796 3.8815 0.7803 H 0 0 0 0 0 0 2.9289 5.1599 -1.2986 H 0 0 0 0 0 0 3.1576 3.7296 -2.2691 H 0 0 0 0 0 0 5.2867 5.1369 -0.5948 H 0 0 0 0 0 0 6.8707 3.4380 -1.4190 H 0 0 0 0 0 0 5.6148 2.6492 -2.3378 H 0 0 0 0 0 0 5.7101 2.8937 0.7129 H 0 0 0 0 0 0 6.0245 1.4555 -0.2061 H 0 0 0 0 0 0 6.1473 6.8760 -1.7077 H 0 0 0 0 0 0 6.1006 7.0199 -3.4588 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC02788971 > -3.4594 > 6.1063e-05 > 1 > ZINC02788971-1256 $$$$ ZINC02788971 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.0460 0.5113 0.8415 C 0 0 0 0 0 0 1.2417 0.8431 1.1509 C 0 0 0 0 0 0 2.0016 0.6349 -0.0432 C 0 0 0 0 0 0 1.2129 0.2052 -1.0308 N 0 0 0 0 0 0 -0.8231 -0.1802 -1.0205 H 0 0 0 0 0 0 -0.0228 0.1357 -0.4846 N 0 0 0 0 0 0 3.4909 0.8497 -0.1117 C 0 0 0 0 0 0 4.2297 -0.1350 -0.0653 O 0 0 0 0 0 0 3.9523 2.1252 -0.2025 N 0 0 0 0 0 0 3.1057 3.3296 -0.3095 C 0 0 0 0 0 0 3.4967 4.1809 -1.5311 C 0 0 0 0 0 0 4.9935 4.5379 -1.5221 C 0 0 0 0 0 0 5.8228 3.2488 -1.3989 C 0 0 0 0 0 0 5.3960 2.4188 -0.1749 C 0 0 0 0 0 0 5.3816 5.3176 -2.7843 C 0 0 0 0 0 0 5.1660 4.8651 -3.9010 O 0 0 0 0 0 0 5.9569 6.5029 -2.6317 N 0 0 0 0 0 0 1.7015 1.3000 2.4730 N 0 3 0 0 0 0 0.8792 1.2743 3.3821 O 0 0 0 0 0 0 2.8477 1.7094 2.6082 O 0 5 0 0 0 0 -0.9434 0.5108 1.4436 H 0 0 0 0 0 0 2.0409 3.1118 -0.3819 H 0 0 0 0 0 0 3.2280 3.9123 0.6046 H 0 0 0 0 0 0 2.8963 5.0914 -1.5555 H 0 0 0 0 0 0 3.2511 3.6322 -2.4429 H 0 0 0 0 0 0 5.1917 5.1601 -0.6483 H 0 0 0 0 0 0 6.8841 3.4906 -1.3284 H 0 0 0 0 0 0 5.7087 2.6446 -2.3015 H 0 0 0 0 0 0 5.6149 2.9654 0.7431 H 0 0 0 0 0 0 6.0087 1.5166 -0.1318 H 0 0 0 0 0 0 6.1414 6.8770 -1.7162 H 0 0 0 0 0 0 6.2095 7.0046 -3.4685 H 0 0 0 0 0 0 1 21 1 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 6 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC02788971 > 14.2109 > 6.48968e-05 > 1 > ZINC02788971-1257 $$$$ ZINC02799267 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -2.8909 -0.2443 1.2011 C 0 0 0 0 0 0 -1.6712 0.2929 0.7117 O 0 0 0 0 0 0 -0.6782 -0.5800 0.3156 C 0 0 0 0 0 0 -0.8050 -1.9910 0.3615 C 0 0 0 0 0 0 0.2484 -2.8306 -0.0585 C 0 0 0 0 0 0 1.4419 -2.2432 -0.5296 C 0 0 0 0 0 0 1.5800 -0.8441 -0.5801 C 0 0 0 0 0 0 0.5216 -0.0039 -0.1581 C 0 0 0 0 0 0 0.5815 1.3725 -0.1777 O 0 0 0 0 0 0 1.7760 2.0006 -0.6364 C 0 0 0 0 0 0 1.6133 3.5209 -0.5590 C 0 0 0 0 0 0 2.5168 4.2631 -0.9435 O 0 0 0 0 0 0 0.4609 3.9877 -0.0604 N 0 0 0 0 0 0 0.2296 5.3580 0.0584 N 0 0 0 0 0 0 0.0851 -4.3001 0.0017 C 0 0 0 0 0 0 0.9667 -5.1409 -0.3507 N 0 0 0 0 0 0 0.4383 -6.4520 -0.1452 O 0 0 0 0 0 0 -2.7308 -0.8477 2.0957 H 0 0 0 0 0 0 -3.5599 0.5726 1.4714 H 0 0 0 0 0 0 -3.3951 -0.8450 0.4430 H 0 0 0 0 0 0 -1.7122 -2.4526 0.7195 H 0 0 0 0 0 0 2.2614 -2.8682 -0.8564 H 0 0 0 0 0 0 2.5115 -0.4426 -0.9483 H 0 0 0 0 0 0 2.6274 1.7109 -0.0189 H 0 0 0 0 0 0 1.9847 1.7253 -1.6712 H 0 0 0 0 0 0 -0.2428 3.3265 0.2472 H 0 0 0 0 0 0 1.1388 5.8218 0.0808 H 0 0 0 0 0 0 -0.2508 5.6861 -0.7773 H 0 0 0 0 0 0 -0.8799 -4.6485 0.3835 H 0 0 0 0 0 0 1.1533 -7.0047 -0.4298 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 30 1 0 0 0 M END > ZINC02799267 > 24.5941 > 9.80328e-05 > 1 > ZINC02799267-1258 $$$$ ZINC02799599 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -0.4138 -0.3265 1.1906 C 0 0 0 0 0 0 0.6448 0.4805 0.6959 O 0 0 0 0 0 0 0.3681 1.7796 0.3230 C 0 0 0 0 0 0 -0.9189 2.3651 0.3965 C 0 0 0 0 0 0 -1.1527 3.7026 0.0013 C 0 0 0 0 0 0 -0.0527 4.4648 -0.4790 C 0 0 0 0 0 0 1.2272 3.8835 -0.5524 C 0 0 0 0 0 0 1.4501 2.5454 -0.1556 C 0 0 0 0 0 0 2.6787 1.9225 -0.2047 O 0 0 0 0 0 0 3.8054 2.6616 -0.6711 C 0 0 0 0 0 0 5.0518 1.7731 -0.6275 C 0 0 0 0 0 0 6.1355 2.2044 -1.0195 O 0 0 0 0 0 0 4.9014 0.5306 -0.1496 N 0 0 0 0 0 0 5.9850 -0.3430 -0.0613 N 0 0 0 0 0 0 -0.1912 6.3936 -1.0841 Br 0 0 0 0 0 0 -2.5483 4.1986 0.1257 C 0 0 0 0 0 0 -2.9875 5.3411 -0.1956 N 0 0 0 0 0 0 -4.3853 5.3835 0.0940 O 0 0 0 0 0 0 -0.8465 0.0950 2.0989 H 0 0 0 0 0 0 -1.1968 -0.4605 0.4431 H 0 0 0 0 0 0 -0.0256 -1.3141 1.4398 H 0 0 0 0 0 0 -1.7548 1.7880 0.7608 H 0 0 0 0 0 0 2.0292 4.5022 -0.9236 H 0 0 0 0 0 0 3.6514 2.9942 -1.6986 H 0 0 0 0 0 0 3.9814 3.5365 -0.0436 H 0 0 0 0 0 0 3.9859 0.2334 0.1666 H 0 0 0 0 0 0 6.0306 -0.9012 -0.9118 H 0 0 0 0 0 0 6.8343 0.2229 -0.0314 H 0 0 0 0 0 0 -3.2487 3.4685 0.5439 H 0 0 0 0 0 0 -4.6170 6.2633 -0.1722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 30 1 0 0 0 M END > ZINC02799599 > 26.9923 > 0.000102134 > 1 > ZINC02799599-1259 $$$$ ZINC02803647 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.1165 0.4354 -1.5459 C 0 0 0 0 0 0 -0.0565 1.8251 -1.7095 C 0 0 0 0 0 0 0.5217 2.7427 -0.8094 C 0 0 0 0 0 0 1.2960 2.2368 0.2659 C 0 0 0 0 0 0 1.4729 0.8486 0.4359 C 0 0 0 0 0 0 0.8832 -0.0623 -0.4687 C 0 0 0 0 0 0 1.0610 -1.5048 -0.2906 C 0 0 0 0 0 0 0.1735 -3.3279 -0.2899 H 0 0 0 0 0 0 2.2615 -2.0187 0.0056 N 0 0 0 0 0 0 2.4393 -3.3773 0.1674 O 0 0 0 0 0 0 3.7552 -3.6173 0.3672 C 0 0 0 0 0 0 4.6218 -2.7360 0.3911 O 0 0 0 0 0 0 4.0529 -5.0796 0.5574 C 0 0 0 0 0 0 5.1754 -5.4557 1.5050 C 0 0 0 0 0 0 5.3678 -5.6095 0.0193 C 0 0 0 0 0 0 0.2853 4.0801 -1.0569 O 0 0 0 0 0 0 0.7737 5.0645 -0.1457 C 0 0 0 0 0 0 -0.1288 5.1201 1.0913 C 0 0 0 0 0 0 0.2345 4.6275 2.1521 O 0 0 0 0 0 0 -1.3262 5.6781 0.9616 N 0 0 0 0 0 0 -0.3365 -0.2363 -2.2627 H 0 0 0 0 0 0 -0.6421 2.2017 -2.5373 H 0 0 0 0 0 0 1.7544 2.8945 0.9906 H 0 0 0 0 0 0 2.0509 0.5020 1.2822 H 0 0 0 0 0 0 3.1435 -1.5072 0.0645 H 0 0 0 0 0 0 3.2015 -5.7561 0.5174 H 0 0 0 0 0 0 5.7298 -4.6588 1.9990 H 0 0 0 0 0 0 5.0558 -6.3653 2.0904 H 0 0 0 0 0 0 5.3761 -6.6214 -0.3812 H 0 0 0 0 0 0 6.0496 -4.9144 -0.4689 H 0 0 0 0 0 0 1.8178 4.9037 0.1252 H 0 0 0 0 0 0 0.7436 6.0341 -0.6438 H 0 0 0 0 0 0 -1.6186 6.0635 0.0773 H 0 0 0 0 0 0 -1.9202 5.7252 1.7751 H 0 0 0 0 0 0 0.0233 -2.3373 -0.4204 N 0 3 0 0 0 0 -0.9100 -1.9792 -0.5592 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 35 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC02803647 > -26.2589 > 9.18519e-05 > 1 > ZINC02803647-1260 $$$$ ZINC02812043 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 2.0248 -0.6481 -0.8637 C 0 0 0 0 0 0 2.1873 0.7534 -0.7052 O 0 0 0 0 0 0 1.0696 1.5139 -0.4376 C 0 0 0 0 0 0 -0.2386 0.9864 -0.3095 C 0 0 0 0 0 0 -1.3234 1.8395 -0.0348 C 0 0 0 0 0 0 -1.1165 3.2229 0.1146 C 0 0 0 0 0 0 0.1777 3.7685 -0.0090 C 0 0 0 0 0 0 1.2640 2.9023 -0.2857 C 0 0 0 0 0 0 0.3024 5.1748 0.1558 N 0 0 0 0 0 0 1.3795 5.9721 0.0976 C 0 0 0 0 0 0 2.5449 5.6325 -0.1222 O 0 0 0 0 0 0 1.0329 7.4583 0.3438 C 0 0 0 0 0 0 -0.1323 7.8058 0.5647 O 0 0 0 0 0 0 2.0895 8.2745 0.2913 N 0 0 0 0 0 0 2.1298 9.7263 0.4747 C 0 0 0 0 0 0 1.2441 10.4025 -0.6101 C 0 0 0 0 0 0 1.5590 9.9361 -1.9169 O 0 0 0 0 0 0 1.6225 10.0745 1.9030 C 0 0 0 0 0 0 2.2845 9.3071 2.9016 O 0 0 0 0 0 0 3.6061 10.1748 0.3110 C 0 0 0 0 0 0 3.7826 11.5752 0.4672 O 0 0 0 0 0 0 1.6312 -1.1088 0.0433 H 0 0 0 0 0 0 1.3683 -0.8808 -1.7031 H 0 0 0 0 0 0 2.9946 -1.1012 -1.0689 H 0 0 0 0 0 0 -0.4362 -0.0690 -0.4175 H 0 0 0 0 0 0 -2.3184 1.4304 0.0616 H 0 0 0 0 0 0 -1.9631 3.8604 0.3253 H 0 0 0 0 0 0 2.2707 3.2768 -0.3884 H 0 0 0 0 0 0 -0.5383 5.7025 0.3512 H 0 0 0 0 0 0 2.9591 7.8004 0.0984 H 0 0 0 0 0 0 0.1873 10.2102 -0.4214 H 0 0 0 0 0 0 1.3630 11.4865 -0.5774 H 0 0 0 0 0 0 0.9666 10.3409 -2.5322 H 0 0 0 0 0 0 1.7677 11.1356 2.1105 H 0 0 0 0 0 0 0.5499 9.8959 1.9866 H 0 0 0 0 0 0 1.9116 9.5217 3.7431 H 0 0 0 0 0 0 4.2369 9.6657 1.0416 H 0 0 0 0 0 0 3.9785 9.8897 -0.6744 H 0 0 0 0 0 0 4.7010 11.7719 0.3546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC02812043 > 16.2566 > 7.4448e-05 > 1 > ZINC02812043-1261 $$$$ ZINC02826323 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.2047 7.4062 -3.3181 C 0 0 0 0 0 0 -1.5356 6.8001 -2.8657 C 0 0 0 0 0 0 -1.4040 6.3373 -1.5332 O 0 0 0 0 0 0 -2.4436 5.7287 -0.9424 C 0 0 0 0 0 0 -3.5462 5.5387 -1.4559 O 0 0 0 0 0 0 -2.1437 5.2743 0.4832 C 0 0 0 0 0 0 -1.2366 4.0897 0.4094 C 0 0 0 0 0 0 0.0378 4.1355 0.8176 N 0 0 0 0 0 0 0.6859 2.9184 0.6657 N 0 0 0 0 0 0 -0.1223 1.9800 0.1596 C 0 0 0 0 0 0 -1.7620 2.5109 -0.1736 S 0 0 0 0 0 0 0.2806 0.6526 -0.0950 N 0 0 0 0 0 0 1.4718 0.0707 0.0841 C 0 0 0 0 0 0 2.4994 0.5877 0.5218 O 0 0 0 0 0 0 1.4464 -1.3588 -0.3219 C 0 0 0 0 0 0 2.5429 -2.1051 -0.2150 N 0 0 0 0 0 0 3.4394 -1.7859 0.1319 H 0 0 0 0 0 0 2.2778 -3.3610 -0.6419 N 0 0 0 0 0 0 0.9937 -3.2728 -0.9862 C 0 0 0 0 0 0 0.4126 -2.0451 -0.8108 N 0 0 0 0 0 0 -0.2723 7.7705 -4.3431 H 0 0 0 0 0 0 0.0802 8.2449 -2.6825 H 0 0 0 0 0 0 0.5959 6.6671 -3.2772 H 0 0 0 0 0 0 -1.8136 5.9729 -3.5207 H 0 0 0 0 0 0 -2.3298 7.5459 -2.9223 H 0 0 0 0 0 0 -3.0658 5.0015 0.9952 H 0 0 0 0 0 0 -1.6628 6.0778 1.0407 H 0 0 0 0 0 0 -0.4091 0.0171 -0.4714 H 0 0 0 0 0 0 0.4548 -4.1236 -1.3786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 M END > ZINC02826323 > -17.6694 > 0.000139233 > 1 > ZINC02826323-1262 $$$$ ZINC02833426 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.2405 0.2821 -0.9997 C 0 0 0 0 0 0 -1.1584 0.6012 -0.1381 O 0 0 0 0 0 0 -0.2832 -0.4053 0.2183 C 0 0 0 0 0 0 -0.4127 -1.7504 -0.2100 C 0 0 0 0 0 0 0.5194 -2.7315 0.1833 C 0 0 0 0 0 0 1.5798 -2.3651 1.0362 C 0 0 0 0 0 0 1.7209 -1.0341 1.4672 C 0 0 0 0 0 0 0.7928 -0.0453 1.0601 C 0 0 0 0 0 0 0.8660 1.2767 1.4415 O 0 0 0 0 0 0 1.9564 1.6939 2.2604 C 0 0 0 0 0 0 1.8324 3.1966 2.5195 C 0 0 0 0 0 0 2.6416 3.7909 3.2217 O 0 0 0 0 0 0 0.8115 3.8284 1.9520 N 0 0 0 0 0 0 0.3264 -4.1200 -0.2698 C 0 0 0 0 0 0 1.1970 -4.9793 -0.8599 C 0 0 0 0 0 0 2.5643 -4.6264 -1.3003 C 0 0 0 0 0 0 3.0795 -3.5137 -1.2175 O 0 0 0 0 0 0 3.2941 -5.6130 -1.8449 N 0 0 0 0 0 0 2.9034 -6.8751 -2.0591 C 0 0 0 0 0 0 3.6491 -7.7027 -2.5668 O 0 0 0 0 0 0 1.6535 -7.1850 -1.6947 N 0 0 0 0 0 0 0.7588 -6.3617 -1.1273 C 0 0 0 0 0 0 -0.3590 -6.8014 -0.8566 O 0 0 0 0 0 0 -1.8877 -0.0908 -1.9621 H 0 0 0 0 0 0 -2.9070 -0.4534 -0.5472 H 0 0 0 0 0 0 -2.8252 1.1820 -1.1902 H 0 0 0 0 0 0 -1.2258 -2.0527 -0.8513 H 0 0 0 0 0 0 2.2993 -3.1022 1.3615 H 0 0 0 0 0 0 2.5537 -0.7986 2.1112 H 0 0 0 0 0 0 1.9456 1.1710 3.2179 H 0 0 0 0 0 0 2.9101 1.5015 1.7666 H 0 0 0 0 0 0 0.1831 3.2725 1.3872 H 0 0 0 0 0 0 0.6926 4.8164 2.0956 H 0 0 0 0 0 0 -0.6505 -4.5066 -0.0127 H 0 0 0 0 0 0 4.2292 -5.3726 -2.1341 H 0 0 0 0 0 0 1.3536 -8.1322 -1.8643 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 M END > ZINC02833426 > -63.2385 > 0.00011161 > 1 > ZINC02833426-1263 $$$$ ZINC02836866 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 5.0895 -1.2202 0.0584 C 0 0 0 0 0 0 3.7374 -0.7085 -0.2970 C 0 0 0 0 0 0 2.7862 -0.0201 0.4004 C 0 0 0 0 0 0 1.7418 0.1402 -0.5521 C 0 0 0 0 0 0 2.0307 -0.4005 -1.7195 N 0 0 0 0 0 0 3.3098 -0.9476 -1.5655 O 0 0 0 0 0 0 0.5074 0.7892 -0.3505 N 0 0 0 0 0 0 0.0320 1.3983 0.7466 C 0 0 0 0 0 0 0.6398 1.4884 1.8113 O 0 0 0 0 0 0 -1.3639 2.0132 0.6395 C 0 0 0 0 0 0 -2.1481 1.8698 -1.0051 S 0 0 0 0 0 0 -3.6675 2.6811 -0.6509 C 0 0 0 0 0 0 -4.6174 2.8308 -1.5740 N 0 0 0 0 0 0 -4.5858 2.5151 -2.5318 H 0 0 0 0 0 0 -5.6709 3.4850 -1.0367 N 0 0 0 0 0 0 -5.2556 3.6774 0.2068 C 0 0 0 0 0 0 -4.0175 3.2100 0.5168 N 0 0 0 0 0 0 -6.0306 4.3258 1.1568 N 0 0 0 0 0 0 5.8489 -0.7793 -0.5872 H 0 0 0 0 0 0 5.3395 -0.9790 1.0914 H 0 0 0 0 0 0 5.1331 -2.3030 -0.0581 H 0 0 0 0 0 0 2.8292 0.3153 1.4260 H 0 0 0 0 0 0 -0.1069 0.7987 -1.1504 H 0 0 0 0 0 0 -2.0036 1.5368 1.3835 H 0 0 0 0 0 0 -1.2934 3.0673 0.9108 H 0 0 0 0 0 0 -6.8584 4.8091 0.8468 H 0 0 0 0 0 0 -5.5965 4.6005 2.0233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 M END > ZINC02836866 > -79.0574 > 9.24488e-05 > 1 > ZINC02836866-1264 $$$$ ZINC02842319 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.7965 2.9288 2.3305 C 0 0 0 0 0 0 -1.6170 3.4228 3.3664 C 0 0 0 0 0 0 -2.5773 2.5767 3.9581 C 0 0 0 0 0 0 -2.7438 1.2502 3.5085 C 0 0 0 0 0 0 -1.9253 0.7566 2.4710 C 0 0 0 0 0 0 -0.9503 1.5968 1.8951 C 0 0 0 0 0 0 0.0999 0.9776 0.5840 S 0 0 0 0 0 0 -0.4987 -0.2524 0.0510 O 0 0 0 0 0 0 1.4977 1.0178 1.0297 O 0 0 0 0 0 0 -0.0679 2.1551 -0.6288 N 0 0 0 0 0 0 -3.6047 3.1942 5.2893 S 0 0 0 0 0 0 -3.7170 4.6528 5.1456 O 0 0 0 0 0 0 -4.8051 2.3498 5.3692 O 0 0 0 0 0 0 -2.6533 2.8790 6.7047 N 0 0 2 0 0 0 -1.5417 3.7794 7.0687 C 0 0 0 0 0 0 -0.1755 3.1583 6.7256 C 0 0 0 0 0 0 -0.0321 1.7534 7.3267 C 0 0 0 0 0 0 -1.1864 0.8542 6.8514 C 0 0 2 0 0 0 -1.1304 0.7648 5.7673 H 0 0 0 0 0 0 -2.5422 1.4981 7.2259 C 0 0 0 0 0 0 -1.0561 -0.5515 7.4562 C 0 0 0 0 0 0 -1.2515 -0.7472 8.6486 O 0 0 0 0 0 0 -0.7175 -1.5542 6.6536 N 0 0 0 0 0 0 -0.0479 3.5567 1.8683 H 0 0 0 0 0 0 -1.5147 4.4401 3.7168 H 0 0 0 0 0 0 -3.4970 0.6229 3.9643 H 0 0 0 0 0 0 -2.0388 -0.2577 2.1153 H 0 0 0 0 0 0 -0.9688 2.0294 -1.0852 H 0 0 0 0 0 0 0.6890 2.0308 -1.2981 H 0 0 0 0 0 0 -1.6596 4.7465 6.5783 H 0 0 0 0 0 0 -1.5981 3.9765 8.1402 H 0 0 0 0 0 0 -0.0451 3.1105 5.6452 H 0 0 0 0 0 0 0.6225 3.8021 7.0979 H 0 0 0 0 0 0 0.9286 1.3219 7.0432 H 0 0 0 0 0 0 -0.0345 1.8173 8.4164 H 0 0 0 0 0 0 -2.6550 1.5305 8.3111 H 0 0 0 0 0 0 -3.3708 0.8904 6.8595 H 0 0 0 0 0 0 -0.5311 -1.4074 5.6757 H 0 0 0 0 0 0 -0.6324 -2.4684 7.0709 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC02842319 > 18_R_21_20_17_19 > -38.032 > 6.2824e-05 > 1 > 14_R_11_20_15 > 18_R_21_20_17_19 > 14_R_11_20_15 > 18_R_21_20_17_19 > ZINC02842319-1265 $$$$ ZINC02842320 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 1.0967 1.8907 -0.3554 C 0 0 0 0 0 0 -0.1369 1.2360 -0.1547 C 0 0 0 0 0 0 -0.1783 -0.1725 -0.0989 C 0 0 0 0 0 0 1.0031 -0.9331 -0.2199 C 0 0 0 0 0 0 2.2362 -0.2788 -0.4230 C 0 0 0 0 0 0 2.2761 1.1290 -0.4883 C 0 0 0 0 0 0 3.8403 1.9511 -0.7852 S 0 0 0 0 0 0 4.2996 2.5946 0.4507 O 0 0 0 0 0 0 4.7001 1.0280 -1.5369 O 0 0 0 0 0 0 3.4320 3.1960 -1.8681 N 0 0 0 0 0 0 -1.7469 -1.0068 0.1342 S 0 0 0 0 0 0 -1.4790 -2.3348 0.7044 O 0 0 0 0 0 0 -2.6712 -0.0739 0.7942 O 0 0 0 0 0 0 -2.3167 -1.2439 -1.4870 N 0 0 1 0 0 0 -2.9105 -0.1187 -2.2342 C 0 0 0 0 0 0 -1.9260 0.4466 -3.2740 C 0 0 0 0 0 0 -1.3839 -0.6597 -4.1900 C 0 0 0 0 0 0 -0.7292 -1.7721 -3.3513 C 0 0 1 0 0 0 0.1167 -1.3442 -2.8155 H 0 0 0 0 0 0 -1.7447 -2.3227 -2.3236 C 0 0 0 0 0 0 -0.2070 -2.8966 -4.2579 C 0 0 0 0 0 0 -0.9709 -3.5468 -4.9593 O 0 0 0 0 0 0 1.0980 -3.1431 -4.2727 N 0 0 0 0 0 0 1.1476 2.9692 -0.4024 H 0 0 0 0 0 0 -1.0519 1.8010 -0.0457 H 0 0 0 0 0 0 0.9516 -2.0109 -0.1576 H 0 0 0 0 0 0 3.1521 -0.8442 -0.5217 H 0 0 0 0 0 0 3.3778 2.8076 -2.8067 H 0 0 0 0 0 0 4.1592 3.9070 -1.8169 H 0 0 0 0 0 0 -3.8115 -0.4766 -2.7345 H 0 0 0 0 0 0 -3.2372 0.6627 -1.5469 H 0 0 0 0 0 0 -1.0986 0.9480 -2.7734 H 0 0 0 0 0 0 -2.4251 1.2098 -3.8724 H 0 0 0 0 0 0 -0.6653 -0.2429 -4.8965 H 0 0 0 0 0 0 -2.1998 -1.0735 -4.7858 H 0 0 0 0 0 0 -1.2804 -3.0816 -1.6924 H 0 0 0 0 0 0 -2.5630 -2.8272 -2.8405 H 0 0 0 0 0 0 1.7429 -2.6159 -3.7082 H 0 0 0 0 0 0 1.4176 -3.8859 -4.8756 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC02842320 > 18_S_21_20_17_19 > -37.1532 > 8.42881e-05 > 1 > 14_S_11_20_15 > 18_S_21_20_17_19 > 14_S_11_20_15 > 18_S_21_20_17_19 > ZINC02842320-1266 $$$$ ZINC02842757 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 3.6617 1.3597 -0.0878 C 0 0 0 0 0 0 2.2787 0.7010 -0.1136 C 0 0 0 0 0 0 1.1555 1.6903 0.2232 C 0 0 0 0 0 0 -0.1422 1.0186 0.1751 N 0 0 2 0 0 0 -1.5520 1.9847 0.2877 S 0 0 0 0 0 0 -2.6864 1.0587 0.3931 O 0 0 0 0 0 0 -1.2967 2.9975 1.3214 O 0 0 0 0 0 0 -1.6122 2.7921 -1.3104 C 0 0 0 0 0 0 -1.6980 4.1975 -1.3879 C 0 0 0 0 0 0 -1.7247 4.8243 -2.6518 C 0 0 0 0 0 0 -1.6577 4.0399 -3.8213 C 0 0 0 0 0 0 -1.5718 2.6344 -3.7440 C 0 0 0 0 0 0 -1.5452 2.0078 -2.4801 C 0 0 0 0 0 0 -1.7060 4.8491 -5.4184 S 0 0 0 0 0 0 -0.5767 5.7805 -5.5258 O 0 0 0 0 0 0 -1.9661 3.8362 -6.4491 O 0 0 0 0 0 0 -3.1139 5.7946 -5.3197 N 0 0 0 0 0 0 3.7264 2.1719 -0.8126 H 0 0 0 0 0 0 3.8858 1.7704 0.8972 H 0 0 0 0 0 0 4.4412 0.6368 -0.3305 H 0 0 0 0 0 0 2.2661 -0.1306 0.5923 H 0 0 0 0 0 0 2.1059 0.2707 -1.1014 H 0 0 0 0 0 0 1.1591 2.5216 -0.4834 H 0 0 0 0 0 0 1.2990 2.1175 1.2176 H 0 0 0 0 0 0 -0.2141 0.2729 0.8654 H 0 0 0 0 0 0 -1.7426 4.7835 -0.4809 H 0 0 0 0 0 0 -1.7911 5.8997 -2.7368 H 0 0 0 0 0 0 -1.5235 2.0476 -4.6503 H 0 0 0 0 0 0 -1.4746 0.9328 -2.3941 H 0 0 0 0 0 0 -3.0810 6.4869 -6.0651 H 0 0 0 0 0 0 -3.9223 5.1873 -5.4339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC02842757 > -31.6039 > 0.000174521 > 1 > 4_R_5_3_25 > 4_R_5_3_25 > ZINC02842757-1267 $$$$ ZINC02846230 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.6220 1.2341 -0.3566 C 0 0 0 0 0 0 -1.8134 2.1818 -0.3021 C 0 0 0 0 0 0 -1.7348 2.7799 1.1003 C 0 0 2 0 0 0 -1.0251 3.6102 1.1089 H 0 0 0 0 0 0 -1.2055 1.7033 1.8577 O 0 0 0 0 0 0 -0.1488 1.1381 1.0966 C 0 0 0 0 0 0 -3.0864 3.2165 1.6806 C 0 0 0 0 0 0 -2.9106 3.7286 3.0316 N 0 0 0 0 0 0 -2.6067 4.9938 3.3410 C 0 0 0 0 0 0 -2.5003 5.8731 2.4894 O 0 0 0 0 0 0 -2.3748 5.3301 4.8127 C 0 0 0 0 0 0 -2.7046 3.9634 5.9705 S 0 0 0 0 0 0 -2.3517 4.6260 7.5582 C 0 0 0 0 0 0 -2.5056 3.8579 8.6707 N 0 0 0 0 0 0 -2.1367 4.7537 9.5699 C 0 0 0 0 0 0 -1.7970 5.9375 9.0483 N 0 0 0 0 0 0 -1.4862 6.7648 9.5351 H 0 0 0 0 0 0 -1.9324 5.8786 7.7022 N 0 0 0 0 0 0 -2.0931 4.5274 10.9282 N 0 0 0 0 0 0 0.1731 1.6166 -0.9974 H 0 0 0 0 0 0 -0.9232 0.2590 -0.7409 H 0 0 0 0 0 0 -1.7878 2.9452 -1.0803 H 0 0 0 0 0 0 -2.7368 1.6131 -0.4193 H 0 0 0 0 0 0 0.0581 0.1131 1.4057 H 0 0 0 0 0 0 0.7569 1.7280 1.2466 H 0 0 0 0 0 0 -3.5480 3.9725 1.0426 H 0 0 0 0 0 0 -3.7745 2.3717 1.7153 H 0 0 0 0 0 0 -2.9254 3.0630 3.7922 H 0 0 0 0 0 0 -1.3409 5.6537 4.9339 H 0 0 0 0 0 0 -3.0064 6.1777 5.0792 H 0 0 0 0 0 0 -2.3568 3.6192 11.2832 H 0 0 0 0 0 0 -1.8092 5.2184 11.6046 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC02846230 > 3_S_5_7_2_4 > -41.0562 > 8.41342e-05 > 1 > 3_S_5_7_2_4 > 3_S_5_7_2_4 > ZINC02846230-1268 $$$$ ZINC02847079 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 5.8261 -2.2470 -0.0545 C 0 0 0 0 0 0 5.5543 -0.7416 -0.1188 C 0 0 0 0 0 0 4.1623 -0.5149 0.0093 O 0 0 0 0 0 0 3.6852 0.7450 -0.0171 C 0 0 0 0 0 0 4.4176 1.7269 -0.1542 O 0 0 0 0 0 0 2.2278 0.8009 0.1298 C 0 0 0 0 0 0 1.4459 1.9294 0.1653 C 0 0 0 0 0 0 0.1576 1.4334 0.3337 N 0 0 0 0 0 0 0.1674 0.0801 0.3913 N 0 0 0 0 0 0 1.3913 -0.3117 0.2596 N 0 0 0 0 0 0 -1.0664 2.1389 0.4665 C 0 0 0 0 0 0 -2.3259 1.6670 -0.0252 C 0 0 0 0 0 0 -3.2715 2.5252 0.2488 N 0 0 0 0 0 0 -2.6198 3.5688 0.9242 O 0 0 0 0 0 0 -1.2460 3.3029 1.0441 N 0 0 0 0 0 0 -2.6114 0.4870 -0.7292 N 0 0 0 0 0 0 1.7949 3.3851 0.0634 C 0 0 0 0 0 0 2.2085 4.0139 1.7156 S 0 0 0 0 0 0 2.5087 5.6972 1.3055 C 0 0 0 0 0 0 2.8562 6.5833 2.2446 N 0 0 0 0 0 0 2.9831 6.4209 3.2289 H 0 0 0 0 0 0 2.9861 7.7174 1.5481 C 0 0 0 0 0 0 2.7404 7.5799 0.2460 N 0 0 0 0 0 0 2.4240 6.2412 0.0858 N 0 0 0 0 0 0 5.4871 -2.6655 0.8934 H 0 0 0 0 0 0 5.3088 -2.7725 -0.8575 H 0 0 0 0 0 0 6.8919 -2.4538 -0.1504 H 0 0 0 0 0 0 5.9106 -0.3347 -1.0663 H 0 0 0 0 0 0 6.0887 -0.2280 0.6819 H 0 0 0 0 0 0 -1.9019 -0.2074 -0.9162 H 0 0 0 0 0 0 -3.5599 0.2694 -0.9944 H 0 0 0 0 0 0 2.6415 3.5375 -0.6065 H 0 0 0 0 0 0 0.9691 3.9595 -0.3568 H 0 0 0 0 0 0 3.2641 8.6613 1.9949 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 M END > ZINC02847079 > 2.08281 > 0.000109785 > 1 > ZINC02847079-1269 $$$$ ZINC02869384 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.5126 0.7245 0.3011 C 0 0 0 0 0 0 -0.3005 1.4579 1.3760 C 0 0 0 0 0 0 -1.8069 1.2805 1.1945 C 0 0 0 0 0 0 -2.5245 0.2500 1.8350 C 0 0 0 0 0 0 -3.8502 0.1067 1.6773 N 0 0 0 0 0 0 -4.4431 0.9706 0.8820 C 0 0 0 0 0 0 -3.9037 1.9767 0.2320 N 0 0 0 0 0 0 -2.5715 2.1416 0.3748 C 0 0 0 0 0 0 -1.9642 3.1537 -0.2885 N 0 0 0 0 0 0 -2.5757 4.1293 -0.9375 C 0 0 0 0 0 0 -2.1013 3.2969 -1.7107 N 0 0 0 0 0 0 -3.4920 5.6247 -0.7656 S 0 0 0 0 0 0 -3.9189 6.0066 -2.4919 C 0 0 0 0 0 0 -4.7935 7.2484 -2.6745 C 0 0 0 0 0 0 -4.9543 7.7375 -3.7848 O 0 0 0 0 0 0 -5.3827 7.7811 -1.6088 N 0 0 0 0 0 0 -5.7805 0.8086 0.7307 N 0 0 0 0 0 0 -1.8606 -0.7664 2.7434 C 0 0 0 0 0 0 0.3189 -0.3481 0.3125 H 0 0 0 0 0 0 1.5822 0.8696 0.4567 H 0 0 0 0 0 0 0.2729 1.0960 -0.6961 H 0 0 0 0 0 0 0.0015 1.1149 2.3652 H 0 0 0 0 0 0 -0.0520 2.5200 1.3592 H 0 0 0 0 0 0 -2.9983 6.1383 -3.0612 H 0 0 0 0 0 0 -4.4380 5.1508 -2.9244 H 0 0 0 0 0 0 -5.2317 7.3714 -0.6995 H 0 0 0 0 0 0 -5.9583 8.5974 -1.7385 H 0 0 0 0 0 0 -6.2390 0.2040 1.3904 H 0 0 0 0 0 0 -6.2903 1.5769 0.3305 H 0 0 0 0 0 0 -1.5116 -0.2861 3.6570 H 0 0 0 0 0 0 -2.5564 -1.5582 3.0231 H 0 0 0 0 0 0 -1.0108 -1.2303 2.2439 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC02869384 > -87.9077 > 9.58144e-05 > 1 > ZINC02869384-1270 $$$$ ZINC02869575 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.3580 0.6647 3.4690 C 0 0 0 0 0 0 -1.1255 1.4710 3.1144 C 0 0 0 0 0 0 0.1093 0.8234 2.9116 C 0 0 0 0 0 0 1.2571 1.5756 2.5994 C 0 0 0 0 0 0 1.1734 2.9767 2.4807 C 0 0 0 0 0 0 -0.0660 3.6354 2.6657 C 0 0 0 0 0 0 -1.2075 2.8738 2.9981 C 0 0 0 0 0 0 -0.1787 5.1282 2.5556 C 0 0 0 0 0 0 -0.9369 5.7573 3.2902 O 0 0 0 0 0 0 0.5805 5.6753 1.5946 N 0 0 0 0 0 0 0.6581 7.0377 1.2305 C 0 0 0 0 0 0 -0.3728 7.8865 1.3402 N 0 0 0 0 0 0 -0.0566 9.1564 0.8958 N 0 0 0 0 0 0 1.2127 9.2502 0.4863 C 0 0 0 0 0 0 2.1153 7.7372 0.5381 S 0 0 0 0 0 0 1.7990 10.5490 0.0254 C 0 0 0 0 0 0 1.7798 11.6031 1.1164 C 0 0 0 0 0 0 0.7037 12.5174 2.5969 H 0 0 0 0 0 0 2.7771 12.5176 1.1700 N 0 0 0 0 0 0 2.6215 13.4923 2.1573 O 0 0 0 0 0 0 -2.4414 0.5619 4.5512 H 0 0 0 0 0 0 -3.2620 1.1504 3.1002 H 0 0 0 0 0 0 -2.3113 -0.3332 3.0319 H 0 0 0 0 0 0 0.1826 -0.2510 3.0059 H 0 0 0 0 0 0 2.2039 1.0732 2.4608 H 0 0 0 0 0 0 2.0738 3.5321 2.2652 H 0 0 0 0 0 0 -2.1522 3.3742 3.1644 H 0 0 0 0 0 0 1.1827 5.0338 1.1075 H 0 0 0 0 0 0 2.8211 10.3752 -0.3137 H 0 0 0 0 0 0 1.2295 10.9063 -0.8340 H 0 0 0 0 0 0 3.5074 12.7514 0.5003 H 0 0 0 0 0 0 3.2625 13.2737 2.8248 H 0 0 0 0 0 0 0.7478 11.7117 1.9820 N 0 3 0 0 0 0 -0.0127 11.0296 1.9829 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 19 1 0 0 0 17 33 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC02869575 > 30.445 > 0.000133125 > 1 > ZINC02869575-1271 $$$$ ZINC02881763 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 2.8577 8.9616 0.1058 C 0 0 0 0 0 0 2.3419 7.6460 0.1970 O 0 0 0 0 0 0 1.0201 7.4394 0.0556 C 0 0 0 0 0 0 0.2261 8.3566 -0.1627 O 0 0 0 0 0 0 0.6485 6.0271 0.1853 C 0 0 0 0 0 0 -0.6210 5.5030 0.1600 C 0 0 0 0 0 0 -0.4177 4.1366 0.3314 N 0 0 0 0 0 0 0.9031 3.8605 0.4519 N 0 0 0 0 0 0 1.5506 4.9736 0.3546 N 0 0 0 0 0 0 -1.3711 3.0872 0.4125 C 0 0 0 0 0 0 -1.1350 1.7425 -0.0226 C 0 0 0 0 0 0 -2.1950 1.0067 0.1789 N 0 0 0 0 0 0 -3.1322 1.8813 0.7498 O 0 0 0 0 0 0 -2.5936 3.1716 0.8806 N 0 0 0 0 0 0 0.0131 1.1935 -0.6141 N 0 0 0 0 0 0 -1.9613 6.1600 0.0032 C 0 0 0 0 0 0 -2.5536 6.7061 1.6249 S 0 0 0 0 0 0 -4.0423 7.3841 1.1753 C 0 0 0 0 0 0 -5.0487 7.8292 0.8191 N 0 0 0 0 0 0 3.9384 8.9470 0.2455 H 0 0 0 0 0 0 2.6458 9.3954 -0.8723 H 0 0 0 0 0 0 2.4231 9.6034 0.8733 H 0 0 0 0 0 0 0.0556 0.2049 -0.8105 H 0 0 0 0 0 0 0.8694 1.7222 -0.7022 H 0 0 0 0 0 0 -1.9007 7.0201 -0.6634 H 0 0 0 0 0 0 -2.6899 5.4847 -0.4442 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 18 19 3 0 0 0 M END > ZINC02881763 > 15.8547 > 0.000187253 > 1 > ZINC02881763-1272 $$$$ ZINC02897216 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.8794 3.1949 -2.4391 C 0 0 0 0 0 0 -4.0057 3.8033 -3.0243 C 0 0 0 0 0 0 -5.2976 3.2464 -2.8832 C 0 0 0 0 0 0 -5.4401 2.0354 -2.1562 C 0 0 0 0 0 0 -4.3059 1.4363 -1.5658 C 0 0 0 0 0 0 -3.0246 2.0052 -1.6933 C 0 0 0 0 0 0 -1.9861 1.3818 -1.0951 N 0 0 0 0 0 0 -0.6048 1.8150 -1.1986 C 0 0 1 0 0 0 -0.5726 2.8952 -1.0318 H 0 0 0 0 0 0 0.2077 1.0746 -0.1199 C 0 0 1 0 0 0 0.0964 -0.0002 -0.2757 H 0 0 0 0 0 0 1.6955 1.4663 -0.2208 C 0 0 1 0 0 0 2.2906 0.7918 0.3968 H 0 0 0 0 0 0 2.2098 1.4271 -1.6745 C 0 0 2 0 0 0 3.1872 1.9079 -1.7345 H 0 0 0 0 0 0 1.2224 2.0926 -2.6471 C 0 0 0 0 0 0 -0.0682 1.5176 -2.4465 O 0 0 0 0 0 0 2.3558 0.0954 -2.1213 O 0 0 0 0 0 0 1.8179 2.7528 0.3477 O 0 0 0 0 0 0 -0.2800 1.4370 1.1590 O 0 0 0 0 0 0 -6.7248 1.3417 -2.0031 N 0 3 0 0 0 0 -7.2219 1.3327 -0.8787 O 0 0 0 0 0 0 -7.0957 0.6292 -2.9328 O 0 5 0 0 0 0 -6.4712 3.9656 -3.4934 C 0 0 0 0 0 0 -7.6308 3.6672 -3.1430 O 0 0 0 0 0 0 -1.9175 3.6609 -2.5855 H 0 0 0 0 0 0 -3.8899 4.7192 -3.5869 H 0 0 0 0 0 0 -4.4506 0.5211 -1.0122 H 0 0 0 0 0 0 -2.1271 0.4092 -0.8642 H 0 0 0 0 0 0 1.1853 3.1714 -2.4851 H 0 0 0 0 0 0 1.5330 1.9435 -3.6820 H 0 0 0 0 0 0 1.5094 -0.1589 -2.4672 H 0 0 0 0 0 0 1.1957 2.7259 1.0705 H 0 0 0 0 0 0 -1.2099 1.5931 1.0334 H 0 0 0 0 0 0 -6.2373 4.8789 -4.3149 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 25 2 0 0 0 24 35 1 0 0 0 M CHG 3 21 1 23 -1 35 -1 M END > ZINC02897216 > 8_R_17_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_18_12_16_15 > -6.40008 > 7.87483e-05 > 1 > 8_R_17_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_18_12_16_15 > 8_R_17_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_18_12_16_15 > ZINC02897216-1273 $$$$ ZINC02904854 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.1411 1.3017 0.2524 C 0 0 0 0 0 0 -0.0074 2.1315 0.1884 C 0 0 0 0 0 0 1.2959 1.5859 0.1273 C 0 0 0 0 0 0 1.4417 0.1656 0.1318 C 0 0 0 0 0 0 0.2964 -0.6591 0.1964 C 0 0 0 0 0 0 -0.9918 -0.0937 0.2565 C 0 0 0 0 0 0 -2.1040 -0.8795 0.3191 O 0 0 0 0 0 0 2.6640 -0.4522 0.0755 O 0 0 0 0 0 0 2.4137 2.5581 0.0629 C 0 0 0 0 0 0 3.6522 2.2025 0.0035 N 0 0 0 0 0 0 4.3867 3.3637 -0.0432 N 0 0 0 0 0 0 5.7340 3.3253 -0.1107 C 0 0 0 0 0 0 7.3688 2.0827 -0.1826 H 0 0 0 0 0 0 6.5133 4.5662 -0.1603 C 0 0 0 0 0 0 5.9305 5.8696 -0.1419 C 0 0 0 0 0 0 6.8562 6.7840 -0.1961 N 0 0 0 0 0 0 8.0609 6.0625 -0.2507 O 0 0 0 0 0 0 7.8158 4.6781 -0.2268 N 0 0 0 0 0 0 4.5660 6.1954 -0.0759 N 0 0 0 0 0 0 -2.1306 1.7356 0.2986 H 0 0 0 0 0 0 -0.1614 3.2009 0.1872 H 0 0 0 0 0 0 0.4024 -1.7338 0.2000 H 0 0 0 0 0 0 -1.9519 -1.8127 0.3192 H 0 0 0 0 0 0 2.6055 -1.3971 0.0863 H 0 0 0 0 0 0 2.1181 3.6115 0.0690 H 0 0 0 0 0 0 3.9280 4.2782 -0.0277 H 0 0 0 0 0 0 4.4401 6.8375 0.7027 H 0 0 0 0 0 0 4.3620 6.8245 -0.8485 H 0 0 0 0 0 0 6.3587 2.1295 -0.1321 N 0 3 0 0 0 0 5.7972 1.2861 -0.0968 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 23 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 14 1 0 0 0 12 29 2 0 0 0 13 29 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC02904854 > 50.4234 > 7.10061e-05 > 1 > ZINC02904854-1274 $$$$ ZINC02922855 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.3684 -6.7588 -1.5881 C 0 0 0 0 0 0 -0.3570 -5.5011 -1.7732 N 0 0 0 0 0 0 -0.1521 -4.4344 -0.8566 C 0 0 0 0 0 0 -0.8238 -3.2735 -1.0332 C 0 0 0 0 0 0 -1.7759 -3.0955 -2.1353 C 0 0 0 0 0 0 -2.4083 -2.0644 -2.3499 O 0 0 0 0 0 0 -1.8951 -4.1784 -2.9263 N 0 0 0 0 0 0 -2.5438 -4.1003 -3.6889 H 0 0 0 0 0 0 -1.2451 -5.3628 -2.8038 C 0 0 0 0 0 0 -1.4651 -6.2617 -3.6162 O 0 0 0 0 0 0 -0.4432 -2.4040 -0.0030 N 0 0 0 0 0 0 0.4100 -3.1563 0.7585 C 0 0 0 0 0 0 0.6542 -4.3749 0.2639 N 0 0 0 0 0 0 1.1994 -2.6776 2.2601 S 0 0 0 0 0 0 -0.1179 -3.2137 3.3904 C 0 0 0 0 0 0 -1.4441 -2.4815 3.2535 C 0 0 0 0 0 0 -1.4374 -1.2538 3.5020 O 0 0 0 0 0 0 -0.9631 -1.0457 0.2126 C 0 0 0 0 0 0 0.0596 -0.0153 0.6924 C 0 0 0 0 0 0 0.8893 0.4597 -0.0794 O 0 0 0 0 0 0 -0.0008 0.3561 1.9638 N 0 0 0 0 0 0 -0.3201 -7.5453 -1.2780 H 0 0 0 0 0 0 0.8486 -7.0707 -2.5163 H 0 0 0 0 0 0 1.1466 -6.6789 -0.8288 H 0 0 0 0 0 0 -0.2873 -4.2809 3.2471 H 0 0 0 0 0 0 0.2302 -3.0850 4.4138 H 0 0 0 0 0 0 -1.8183 -1.0971 0.8856 H 0 0 0 0 0 0 -1.3459 -0.6456 -0.7215 H 0 0 0 0 0 0 0.6784 0.9863 2.3420 H 0 0 0 0 0 0 -0.6249 -0.1892 2.6007 H 0 0 0 0 0 0 -2.4031 -3.1142 2.7686 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC02922855 > -101.742 > 7.1415e-05 > 1 > ZINC02922855-1275 $$$$ ZINC02951890 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.5841 -7.0809 0.3477 C 0 0 0 0 0 0 1.2956 -6.3129 0.1505 C 0 0 0 0 0 0 0.0327 -6.9925 -0.0306 C 0 0 0 0 0 0 -1.1142 -6.3108 -0.2084 C 0 0 0 0 0 0 -1.1448 -4.8602 -0.2276 C 0 0 0 0 0 0 -2.2344 -4.1846 -0.3920 N 0 0 0 0 0 0 -2.2210 -2.7950 -0.4105 C 0 0 0 0 0 0 -1.0672 -2.0874 -0.2543 C 0 0 0 0 0 0 0.2014 -2.8281 -0.0513 C 0 0 0 0 0 0 1.2968 -2.2769 0.1129 O 0 0 0 0 0 0 0.1057 -4.1986 -0.0513 N 0 0 0 0 0 0 1.2845 -4.9684 0.1323 C 0 0 0 0 0 0 -1.0995 -0.5907 -0.2872 C 0 0 0 0 0 0 -0.1149 0.1991 -0.1534 N 0 0 0 0 0 0 -0.5984 1.5388 -0.2489 O 0 0 0 0 0 0 -3.4939 -2.2663 -0.6196 N 0 0 0 0 0 0 -4.7941 -2.9122 -0.5466 C 0 0 0 0 0 0 -5.6629 -2.1642 0.4674 C 0 0 0 0 0 0 -5.7184 -0.8005 0.0834 O 0 0 0 0 0 0 2.3908 -8.1375 0.5343 H 0 0 0 0 0 0 3.2118 -6.9997 -0.5402 H 0 0 0 0 0 0 3.1400 -6.6839 1.1979 H 0 0 0 0 0 0 0.0053 -8.0726 -0.0253 H 0 0 0 0 0 0 -2.0228 -6.8787 -0.3393 H 0 0 0 0 0 0 2.2014 -4.4086 0.2596 H 0 0 0 0 0 0 -2.0993 -0.1772 -0.4446 H 0 0 0 0 0 0 0.1990 2.0420 -0.1552 H 0 0 0 0 0 0 -3.6298 -1.2598 -0.6100 H 0 0 0 0 0 0 -5.2547 -2.8869 -1.5348 H 0 0 0 0 0 0 -4.7134 -3.9613 -0.2614 H 0 0 0 0 0 0 -6.6686 -2.5861 0.4932 H 0 0 0 0 0 0 -5.2441 -2.2505 1.4715 H 0 0 0 0 0 0 -6.2648 -0.3319 0.6979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC02951890 > 48.0127 > 0.000104717 > 1 > ZINC02951890-1276 $$$$ ZINC02961211 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.1060 4.6106 0.2011 C 0 0 0 0 0 0 0.4524 3.4448 0.0463 C 0 0 0 0 0 0 1.1213 2.1664 -0.0389 C 0 0 0 0 0 0 2.3972 1.9316 -0.0260 N 0 0 0 0 0 0 2.8426 0.6757 -0.1085 N 0 0 0 0 0 0 4.1376 0.3097 -0.0996 C 0 0 0 0 0 0 5.1829 1.2591 -0.0031 C 0 0 0 0 0 0 6.5281 0.8383 0.0016 C 0 0 0 0 0 0 6.8273 -0.5342 -0.0870 C 0 0 0 0 0 0 5.7965 -1.4867 -0.1872 C 0 0 0 0 0 0 4.4522 -1.0630 -0.1915 C 0 0 0 0 0 0 8.5314 -1.0845 -0.1061 S 0 0 0 0 0 0 9.4021 0.0807 -0.3088 O 0 0 0 0 0 0 8.7552 -2.0249 0.9987 O 0 0 0 0 0 0 8.6179 -1.9896 -1.5414 N 0 0 0 0 0 0 -0.0110 1.1882 -0.1358 C 0 0 0 0 0 0 0.0756 -0.0394 -0.2271 O 0 0 0 0 0 0 -1.1506 1.8945 -0.1042 N 0 0 0 0 0 0 -0.9050 3.2555 -0.0191 N 0 0 0 0 0 0 2.1861 4.6494 0.2542 H 0 0 0 0 0 0 0.5757 5.5488 0.2717 H 0 0 0 0 0 0 2.1489 -0.0710 -0.1801 H 0 0 0 0 0 0 4.9626 2.3142 0.0675 H 0 0 0 0 0 0 7.3281 1.5603 0.0744 H 0 0 0 0 0 0 6.0477 -2.5350 -0.2573 H 0 0 0 0 0 0 3.6671 -1.8016 -0.2657 H 0 0 0 0 0 0 8.6374 -1.3457 -2.3288 H 0 0 0 0 0 0 9.4706 -2.5440 -1.5118 H 0 0 0 0 0 0 -2.0960 1.5471 -0.1820 H 0 0 0 0 0 0 -1.5296 3.8368 0.5262 H 0 0 0 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC02961211 > 55.1594 > 6.23714e-05 > 1 > ZINC02961211-1277 $$$$ ZINC02999673 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 4.8446 0.0721 -0.1304 C 0 0 0 0 0 0 4.8108 1.3849 -0.6359 C 0 0 0 0 0 0 3.5859 2.0745 -0.7227 C 0 0 0 0 0 0 2.3849 1.4569 -0.3043 C 0 0 0 0 0 0 2.4210 0.1351 0.2042 C 0 0 0 0 0 0 3.6534 -0.5511 0.2883 C 0 0 0 0 0 0 1.1498 -0.5289 0.6501 C 0 0 0 0 0 0 1.1328 -1.6758 1.0855 O 0 0 0 0 0 0 0.0297 0.2041 0.5453 N 0 0 0 0 0 0 -0.8733 -0.1478 0.8199 H 0 0 0 0 0 0 -0.0295 1.5467 0.0452 N 0 0 0 0 0 0 1.0761 2.1963 -0.4001 C 0 0 0 0 0 0 1.0292 3.3326 -0.8684 O 0 0 0 0 0 0 -1.3668 2.1421 0.0141 C 0 0 0 0 0 0 -2.0598 1.8913 -1.3390 C 0 0 0 0 0 0 -3.4849 2.4417 -1.3667 C 0 0 0 0 0 0 -4.2009 2.3540 -0.3721 O 0 0 0 0 0 0 -3.8983 3.0035 -2.5053 N 0 0 0 0 0 0 -5.2153 3.5743 -2.7346 C 0 0 0 0 0 0 -5.0960 4.6950 -3.7750 C 0 0 0 0 0 0 -4.3398 4.2298 -4.8814 O 0 0 0 0 0 0 5.7838 -0.4580 -0.0633 H 0 0 0 0 0 0 5.7242 1.8643 -0.9575 H 0 0 0 0 0 0 3.5688 3.0831 -1.1125 H 0 0 0 0 0 0 3.6854 -1.5603 0.6759 H 0 0 0 0 0 0 -1.9658 1.7347 0.8305 H 0 0 0 0 0 0 -1.3079 3.2157 0.2072 H 0 0 0 0 0 0 -1.4759 2.3432 -2.1420 H 0 0 0 0 0 0 -2.1096 0.8221 -1.5456 H 0 0 0 0 0 0 -3.2839 3.0550 -3.3078 H 0 0 0 0 0 0 -5.8764 2.7861 -3.0972 H 0 0 0 0 0 0 -5.6523 3.9607 -1.8115 H 0 0 0 0 0 0 -6.0855 5.0163 -4.1043 H 0 0 0 0 0 0 -4.6002 5.5653 -3.3415 H 0 0 0 0 0 0 -4.3138 4.9088 -5.5409 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC02999673 > -5.0429 > 6.5522e-05 > 1 > ZINC02999673-1278 $$$$ ZINC03002916 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -3.7229 0.4491 -0.3725 C 0 0 0 0 0 0 -4.5353 0.7541 -1.4920 C 0 0 0 0 0 0 -4.1862 0.1485 -2.7103 C 0 0 0 0 0 0 -3.1098 -0.7078 -2.8296 C 0 0 0 0 0 0 -2.2878 -1.0327 -1.7405 C 0 0 0 0 0 0 -2.6160 -0.4325 -0.5024 C 0 0 0 0 0 0 -1.5825 -0.7787 0.9164 S 0 0 0 0 0 0 -1.4103 -2.2337 1.0154 O 0 0 0 0 0 0 -2.0529 0.0160 2.0601 O 0 0 0 0 0 0 -0.0706 -0.1363 0.4454 N 0 0 2 0 0 0 0.0570 1.3088 0.3028 C 0 0 0 0 0 0 1.0328 1.5813 -0.8436 C 0 0 0 0 0 0 0.5784 0.8669 -1.9818 O 0 0 0 0 0 0 -3.0695 -1.1062 -4.1684 N 0 0 0 0 0 0 -2.3910 -1.7353 -4.5663 H 0 0 0 0 0 0 -4.0703 -0.5223 -4.8461 C 0 0 0 0 0 0 -4.3081 -0.6546 -6.0383 O 0 0 0 0 0 0 -4.7590 0.2383 -3.9805 N 0 0 0 0 0 0 -5.5670 0.7922 -4.2143 H 0 0 0 0 0 0 -3.9400 0.8880 0.5909 H 0 0 0 0 0 0 -5.3800 1.4224 -1.4090 H 0 0 0 0 0 0 -1.4430 -1.6994 -1.8284 H 0 0 0 0 0 0 0.2377 -0.5852 -0.4181 H 0 0 0 0 0 0 -0.9155 1.7524 0.0844 H 0 0 0 0 0 0 0.4035 1.7402 1.2429 H 0 0 0 0 0 0 1.0771 2.6495 -1.0628 H 0 0 0 0 0 0 2.0423 1.2589 -0.5815 H 0 0 0 0 0 0 1.1356 1.0849 -2.7165 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 18 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 M END > ZINC03002916 > -28.5289 > 0.000100376 > 1 > 10_S_7_11_23 > 10_S_7_11_23 > ZINC03002916-1279 $$$$ ZINC03014805 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 2.1426 1.8925 6.7557 C 0 0 0 0 0 0 1.8973 2.2999 5.3175 C 0 0 0 0 0 0 2.9190 2.9339 4.5783 C 0 0 0 0 0 0 2.6929 3.3088 3.2386 C 0 0 0 0 0 0 1.4419 3.0496 2.6438 C 0 0 0 0 0 0 0.4187 2.4162 3.3761 C 0 0 0 0 0 0 0.6482 2.0396 4.7142 C 0 0 0 0 0 0 1.1543 3.4933 0.9328 S 0 0 0 0 0 0 2.2957 4.2785 0.4414 O 0 0 0 0 0 0 -0.2332 3.9653 0.7911 O 0 0 0 0 0 0 1.2778 1.9488 0.2666 O 0 0 0 0 0 0 0.0651 1.4252 -0.2552 C 0 0 1 0 0 0 -0.7585 1.6784 0.4131 H 0 0 0 0 0 0 -0.2604 2.0644 -1.6092 C 0 0 0 0 0 0 0.6041 2.6631 -2.2477 O 0 0 0 0 0 0 0.1848 -0.1095 -0.2970 C 0 0 2 0 0 0 -0.6969 -0.5241 -0.7895 H 0 0 0 0 0 0 0.2945 -0.7259 1.1141 C 0 0 2 0 0 0 1.1750 -0.3460 1.6361 H 0 0 0 0 0 0 0.3155 -2.2643 1.1257 C 0 0 0 0 0 0 0.1024 -2.7105 2.4608 O 0 0 0 0 0 0 -0.8435 -0.3997 1.8743 O 0 0 0 0 0 0 1.3181 -0.4760 -1.0619 O 0 0 0 0 0 0 2.8714 2.5508 7.2295 H 0 0 0 0 0 0 1.2209 1.9404 7.3364 H 0 0 0 0 0 0 2.5228 0.8716 6.7982 H 0 0 0 0 0 0 3.8789 3.1337 5.0336 H 0 0 0 0 0 0 3.4710 3.7924 2.6648 H 0 0 0 0 0 0 -0.5342 2.2162 2.9061 H 0 0 0 0 0 0 -0.1374 1.5495 5.2719 H 0 0 0 0 0 0 -1.2934 1.9629 -1.9417 H 0 0 0 0 0 0 -0.4665 -2.6696 0.4810 H 0 0 0 0 0 0 1.2694 -2.6353 0.7465 H 0 0 0 0 0 0 0.2008 -3.6528 2.4820 H 0 0 0 0 0 0 -0.8630 -1.1077 2.5186 H 0 0 0 0 0 0 1.9971 0.1679 -0.8996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC03014805 > 12_R_11_14_16_13 > 16_S_23_12_18_17 > 18_S_22_16_20_19 > -12.1167 > 6.6187e-05 > 1 > 12_R_11_14_16_13 > 16_S_23_12_18_17 > 18_S_22_16_20_19 > 12_R_11_14_16_13 > 16_S_23_12_18_17 > 18_S_22_16_20_19 > ZINC03014805-1280 $$$$ ZINC03016755 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -9.4832 -3.2615 -0.8877 C 0 0 0 0 0 0 -8.0050 -3.2125 -0.4934 C 0 0 0 0 0 0 -7.7501 -2.0072 0.2109 O 0 0 0 0 0 0 -6.5198 -1.7547 0.6608 C 0 0 0 0 0 0 -5.5236 -2.4641 0.4990 O 0 0 0 0 0 0 -6.4253 -0.4277 1.4193 C 0 0 0 0 0 0 -5.0881 -0.2006 1.8740 O 0 0 0 0 0 0 -4.3499 0.5227 0.9541 N 0 0 0 0 0 0 -3.2500 -0.0275 0.4000 C 0 0 0 0 0 0 -3.7367 -1.9272 0.9818 H 0 0 0 0 0 0 -2.3908 0.8064 -0.4441 C 0 0 0 0 0 0 -1.0101 0.5475 -0.6966 C 0 0 0 0 0 0 -0.5305 1.4230 -1.5345 N 0 0 0 0 0 0 -1.6051 2.2882 -1.7971 O 0 0 0 0 0 0 -2.7548 1.8786 -1.1006 N 0 0 0 0 0 0 -0.2296 -0.5094 -0.2055 N 0 0 0 0 0 0 -9.7091 -4.1798 -1.4306 H 0 0 0 0 0 0 -10.1273 -3.2299 -0.0085 H 0 0 0 0 0 0 -9.7495 -2.4221 -1.5304 H 0 0 0 0 0 0 -7.3770 -3.2641 -1.3842 H 0 0 0 0 0 0 -7.7559 -4.0698 0.1340 H 0 0 0 0 0 0 -7.0771 -0.5069 2.2908 H 0 0 0 0 0 0 -6.8087 0.3927 0.8104 H 0 0 0 0 0 0 -4.5835 1.5073 0.8639 H 0 0 0 0 0 0 -0.0104 -0.4310 0.7799 H 0 0 0 0 0 0 0.6540 -0.5506 -0.7047 H 0 0 0 0 0 0 -2.9915 -1.3289 0.6236 N 0 3 0 0 0 0 -2.1366 -1.7395 0.2569 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 11 1 0 0 0 9 27 2 0 0 0 10 27 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 27 28 1 0 0 0 M CHG 1 27 1 M END > ZINC03016755 > 34.5491 > 0.000129439 > 1 > ZINC03016755-1281 $$$$ ZINC03032847 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 2.3352 2.4284 -0.2151 C 0 0 0 0 0 0 1.0400 1.7323 -0.4479 C 0 0 0 0 0 0 -0.0014 1.3987 0.3701 C 0 0 0 0 0 0 -0.9091 0.7492 -0.5123 C 0 0 0 0 0 0 -0.4606 0.6935 -1.7510 N 0 0 0 0 0 0 0.7897 1.3219 -1.7197 O 0 0 0 0 0 0 -2.1636 0.2008 -0.1780 N 0 0 0 0 0 0 -2.7870 0.1581 1.0098 C 0 0 0 0 0 0 -2.3302 0.6200 2.0538 O 0 0 0 0 0 0 -4.1580 -0.5156 1.0436 C 0 0 0 0 0 0 -4.7359 -1.1630 -0.5577 S 0 0 0 0 0 0 -6.3086 -1.8676 -0.2157 C 0 0 0 0 0 0 -7.0293 -2.4497 -1.2115 N 0 0 0 0 0 0 -8.0803 -2.8112 -0.4958 C 0 0 0 0 0 0 -7.9960 -2.4785 0.7969 N 0 0 0 0 0 0 -8.6708 -2.6496 1.5275 H 0 0 0 0 0 0 -6.8181 -1.8450 1.0109 N 0 0 0 0 0 0 -9.1803 -3.4708 -0.9983 N 0 0 0 0 0 0 2.4017 3.3295 -0.8246 H 0 0 0 0 0 0 2.4416 2.7164 0.8305 H 0 0 0 0 0 0 3.1716 1.7803 -0.4763 H 0 0 0 0 0 0 -0.0994 1.5881 1.4286 H 0 0 0 0 0 0 -2.6663 -0.2215 -0.9450 H 0 0 0 0 0 0 -4.1241 -1.3346 1.7626 H 0 0 0 0 0 0 -4.8882 0.2029 1.4168 H 0 0 0 0 0 0 -9.9765 -3.7416 -0.4428 H 0 0 0 0 0 0 -9.2066 -3.7048 -1.9807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 M END > ZINC03032847 > -60.564 > 0.000193144 > 1 > ZINC03032847-1282 $$$$ ZINC03032878 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 4.4885 2.8230 3.0294 C 0 0 0 0 0 0 3.5927 3.0773 2.0494 C 0 0 0 0 0 0 2.2800 2.6204 2.1044 N 0 0 0 0 0 0 1.8821 1.7951 3.1733 C 0 0 0 0 0 0 0.7663 1.2960 3.2281 O 0 0 0 0 0 0 2.7953 1.5581 4.1590 N 0 0 0 0 0 0 4.0283 2.0176 4.1371 C 0 0 0 0 0 0 4.8505 1.7076 5.1633 N 0 0 0 0 0 0 4.4067 0.8595 6.2638 C 0 0 0 0 0 0 5.4842 0.5835 7.3160 C 0 0 0 0 0 0 4.6381 -1.1639 7.9698 H 0 0 0 0 0 0 5.6533 -0.4763 9.0715 H 0 0 0 0 0 0 1.2948 2.8286 0.9624 C 0 0 1 0 0 0 1.1237 1.8262 0.5639 H 0 0 0 0 0 0 -0.0035 3.5552 1.4097 C 0 0 1 0 0 0 -0.0284 3.6778 2.4928 H 0 0 0 0 0 0 0.0757 4.9109 0.6965 C 0 0 1 0 0 0 -0.2224 5.7193 1.3662 H 0 0 0 0 0 0 1.5619 5.0163 0.3301 C 0 0 1 0 0 0 2.1061 5.3256 1.2248 H 0 0 0 0 0 0 1.8836 3.6679 0.0148 O 0 0 0 0 0 0 1.9271 5.9395 -0.8421 C 0 0 0 0 0 0 3.3049 6.2571 -0.7709 O 0 0 0 0 0 0 -0.7786 4.9384 -0.4549 O 0 0 0 0 0 0 -1.1825 2.9263 0.9550 O 0 0 0 0 0 0 5.4907 3.2173 2.9448 H 0 0 0 0 0 0 3.9423 3.6587 1.2079 H 0 0 0 0 0 0 5.8024 2.0453 5.1753 H 0 0 0 0 0 0 3.5404 1.3384 6.7260 H 0 0 0 0 0 0 4.0489 -0.0804 5.8370 H 0 0 0 0 0 0 6.3492 0.0994 6.8586 H 0 0 0 0 0 0 5.8310 1.5175 7.7622 H 0 0 0 0 0 0 1.6867 5.4691 -1.7971 H 0 0 0 0 0 0 1.3629 6.8709 -0.7838 H 0 0 0 0 0 0 3.5610 6.6835 -1.5764 H 0 0 0 0 0 0 -0.9060 5.8358 -0.7287 H 0 0 0 0 0 0 -1.3722 3.4082 0.1494 H 0 0 0 0 0 0 4.9457 -0.2899 8.3750 N 0 3 0 0 0 0 4.1534 0.1583 8.8152 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 38 1 0 0 0 11 38 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC03032878 > 13_R_21_3_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 11.5244 > 5.70934e-05 > 1 > 13_R_21_3_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 13_R_21_3_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > ZINC03032878-1283 $$$$ ZINC03033041 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.9157 -0.6200 -0.2015 C 0 0 0 0 0 0 -0.1201 0.3117 -0.4122 C 0 0 0 0 0 0 0.1097 1.6791 -0.1643 C 0 0 0 0 0 0 1.3707 2.1235 0.2792 C 0 0 0 0 0 0 2.4055 1.1907 0.4895 C 0 0 0 0 0 0 2.1820 -0.1835 0.2485 C 0 0 0 0 0 0 3.3022 -1.1937 0.4803 C 0 0 0 0 0 0 4.1759 -1.4397 -0.7589 C 0 0 0 0 0 0 5.1102 -2.2281 -0.7073 O 0 0 0 0 0 0 3.9050 -0.7871 -1.8848 N 0 0 0 0 0 0 -1.2105 2.8641 -0.4230 S 0 0 0 0 0 0 -0.6107 4.1861 -0.6537 O 0 0 0 0 0 0 -2.1704 2.2905 -1.3770 O 0 0 0 0 0 0 -1.9842 2.9164 1.1084 N 0 0 2 0 0 0 -2.8990 1.8229 1.4758 C 0 0 0 0 0 0 -3.5172 1.8968 2.8735 C 0 0 0 0 0 0 -4.4193 1.1246 3.1775 O 0 0 0 0 0 0 -3.0572 2.7890 3.7558 N 0 0 0 0 0 0 -2.0660 3.6608 3.5465 C 0 0 0 0 0 0 -1.7054 4.4231 4.4360 O 0 0 0 0 0 0 -1.3587 3.6949 2.1901 C 0 0 0 0 0 0 0.7357 -1.6698 -0.3896 H 0 0 0 0 0 0 -1.0890 -0.0147 -0.7633 H 0 0 0 0 0 0 1.5372 3.1771 0.4546 H 0 0 0 0 0 0 3.3719 1.5341 0.8330 H 0 0 0 0 0 0 3.9430 -0.8535 1.2947 H 0 0 0 0 0 0 2.8792 -2.1464 0.8013 H 0 0 0 0 0 0 3.1314 -0.1408 -1.9107 H 0 0 0 0 0 0 4.4865 -0.9585 -2.6895 H 0 0 0 0 0 0 -3.7075 1.7821 0.7443 H 0 0 0 0 0 0 -2.3671 0.8748 1.4002 H 0 0 0 0 0 0 -3.4942 2.8032 4.6610 H 0 0 0 0 0 0 -0.3399 3.3385 2.3405 H 0 0 0 0 0 0 -1.2775 4.7351 1.8711 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03033041 > -76.9434 > 0.000130284 > 1 > 14_ANS_11_15_21 > 14_ANS_11_15_21 > ZINC03033041-1284 $$$$ ZINC03061443 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -0.0976 4.4733 0.1956 C 0 0 0 0 0 0 0.9775 3.6735 0.6350 C 0 0 0 0 0 0 0.8925 2.2694 0.5432 C 0 0 0 0 0 0 -0.2666 1.6748 0.0084 C 0 0 0 0 0 0 -1.3453 2.4690 -0.4279 C 0 0 0 0 0 0 -1.2582 3.8731 -0.3351 C 0 0 0 0 0 0 -0.3747 -0.1110 -0.0726 S 0 0 0 0 0 0 -1.7592 -0.4891 -0.3904 O 0 0 0 0 0 0 0.7527 -0.6190 -0.8642 O 0 0 0 0 0 0 -0.0860 -0.5756 1.5431 N 0 0 1 0 0 0 -1.1263 -0.3216 2.5329 C 0 0 0 0 0 0 -0.9128 -1.1464 3.7951 C 0 0 0 0 0 0 -0.3472 -2.2358 3.7184 O 0 0 0 0 0 0 -1.3475 -0.6340 4.9475 N 0 0 0 0 0 0 -1.3296 -1.3251 6.2308 C 0 0 0 0 0 0 -2.7413 -1.3260 6.8158 C 0 0 0 0 0 0 -3.5148 -0.4027 6.5524 O 0 0 0 0 0 0 -3.0773 -2.3446 7.6172 N 0 0 0 0 0 0 -4.3417 -2.3942 8.2018 N 0 0 0 0 0 0 -0.0311 5.5502 0.2639 H 0 0 0 0 0 0 1.8667 4.1354 1.0399 H 0 0 0 0 0 0 1.7055 1.6394 0.8748 H 0 0 0 0 0 0 -2.2296 1.9972 -0.8320 H 0 0 0 0 0 0 -2.0802 4.4884 -0.6722 H 0 0 0 0 0 0 0.1712 -1.5637 1.5801 H 0 0 0 0 0 0 -1.1530 0.7439 2.7624 H 0 0 0 0 0 0 -2.0993 -0.5934 2.1213 H 0 0 0 0 0 0 -1.8875 0.2200 4.9327 H 0 0 0 0 0 0 -0.9617 -2.3491 6.1423 H 0 0 0 0 0 0 -0.6615 -0.7981 6.9121 H 0 0 0 0 0 0 -2.4236 -3.0894 7.8152 H 0 0 0 0 0 0 -4.7177 -1.4447 8.2067 H 0 0 0 0 0 0 -4.9590 -2.9537 7.6156 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03061443 > -56.0005 > 0.000115336 > 1 > 10_R_7_11_25 > 10_R_7_11_25 > ZINC03061443-1285 $$$$ ZINC03061444 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -3.1654 3.2429 3.3029 C 0 0 0 0 0 0 -1.9189 3.5136 2.4439 C 0 0 1 0 0 0 -1.8293 4.5944 2.3202 H 0 0 0 0 0 0 -0.6521 3.0038 3.1390 C 0 0 0 0 0 0 -0.6125 1.8542 3.5758 O 0 0 0 0 0 0 0.4022 3.8277 3.1745 N 0 0 0 0 0 0 1.6049 3.4119 3.7447 N 0 0 0 0 0 0 -2.1189 2.9331 1.1140 N 0 0 1 0 0 0 -0.9268 3.1460 -0.1050 S 0 0 0 0 0 0 -0.3005 4.4544 0.1394 O 0 0 0 0 0 0 -1.5811 2.8409 -1.3830 O 0 0 0 0 0 0 0.2700 1.8489 0.2233 C 0 0 0 0 0 0 1.6218 2.1747 0.4430 C 0 0 0 0 0 0 2.5470 1.1532 0.7410 C 0 0 0 0 0 0 2.1311 -0.1985 0.8168 C 0 0 0 0 0 0 0.7691 -0.5087 0.5819 C 0 0 0 0 0 0 -0.1601 0.5101 0.2859 C 0 0 0 0 0 0 3.1017 -1.2670 1.1352 N 0 3 0 0 0 0 2.6961 -2.4242 1.1728 O 0 0 0 0 0 0 4.2670 -0.9461 1.3447 O 0 5 0 0 0 0 -4.0567 3.6791 2.8508 H 0 0 0 0 0 0 -3.3438 2.1744 3.4314 H 0 0 0 0 0 0 -3.0587 3.6775 4.2977 H 0 0 0 0 0 0 0.3629 4.7269 2.7097 H 0 0 0 0 0 0 1.7072 3.8388 4.6639 H 0 0 0 0 0 0 1.5459 2.4020 3.8857 H 0 0 0 0 0 0 -2.4659 1.9771 1.1294 H 0 0 0 0 0 0 1.9404 3.2064 0.3981 H 0 0 0 0 0 0 3.5814 1.4119 0.9185 H 0 0 0 0 0 0 0.4327 -1.5346 0.6334 H 0 0 0 0 0 0 -1.1979 0.2713 0.1068 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03061444 > 2_S_8_4_1_3 > -19.2709 > 0.000153024 > 1 > 2_S_8_4_1_3 > 8_S_9_2_27 > 2_S_8_4_1_3 > 8_S_9_2_27 > ZINC03061444-1286 $$$$ ZINC03065885 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 7.3355 4.2734 1.3813 C 0 0 0 0 0 0 7.5221 3.6803 0.1076 C 0 0 0 0 0 0 6.5116 2.8721 -0.4625 C 0 0 0 0 0 0 5.3295 2.6831 0.2727 C 0 0 0 0 0 0 5.1479 3.2597 1.5111 C 0 0 0 0 0 0 6.1361 4.0657 2.1006 C 0 0 0 0 0 0 3.9625 2.9410 2.0212 N 0 0 0 0 0 0 3.4538 2.1653 1.0085 N 0 0 1 0 0 0 4.2712 1.9610 -0.0809 N 0 0 0 0 0 0 2.1386 1.5464 1.1111 C 0 0 2 0 0 0 1.6533 1.9789 1.9895 H 0 0 0 0 0 0 2.1937 -0.0024 1.2219 C 0 0 1 0 0 0 2.7069 -0.2432 2.1547 H 0 0 0 0 0 0 0.7574 -0.5385 1.2577 C 0 0 1 0 0 0 0.2738 -0.2596 2.1964 H 0 0 0 0 0 0 -0.0449 -0.0114 0.0623 C 0 0 2 0 0 0 0.3624 -0.4025 -0.8722 H 0 0 0 0 0 0 0.0116 1.5317 0.0454 C 0 0 1 0 0 0 -0.4501 1.9299 0.9516 H 0 0 0 0 0 0 1.3910 1.8962 -0.0189 O 0 0 0 0 0 0 -0.6737 2.1389 -1.1891 C 0 0 0 0 0 0 -0.8750 3.5276 -0.9916 O 0 0 0 0 0 0 -1.3498 -0.5143 0.2432 O 0 0 0 0 0 0 0.8345 -1.9445 1.1494 O 0 0 0 0 0 0 2.8972 -0.6480 0.1614 O 0 0 0 0 0 0 8.1146 4.8897 1.8066 H 0 0 0 0 0 0 8.4427 3.8468 -0.4332 H 0 0 0 0 0 0 6.6410 2.4150 -1.4323 H 0 0 0 0 0 0 5.9809 4.5119 3.0718 H 0 0 0 0 0 0 -0.0853 1.9592 -2.0898 H 0 0 0 0 0 0 -1.6493 1.6746 -1.3417 H 0 0 0 0 0 0 -1.2499 3.8947 -1.7776 H 0 0 0 0 0 0 -1.2240 -1.4143 0.5273 H 0 0 0 0 0 0 1.6075 -2.0819 0.6041 H 0 0 0 0 0 0 3.5116 -0.0141 -0.2014 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 M END > ZINC03065885 > 10_S_20_8_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 57.4461 > 0.000116974 > 1 > 8_ANR_7_9_10 > 10_S_20_8_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 8_ANR_7_9_10 > 10_S_20_8_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC03065885-1287 $$$$ ZINC03066147 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -2.4570 0.6818 0.1741 C 0 0 0 0 0 0 -2.5412 1.4527 -1.1479 C 0 0 0 0 0 0 -0.9720 2.3560 -1.2808 S 0 0 0 0 0 0 -1.2767 3.7778 -1.4765 O 0 0 0 0 0 0 -0.0798 1.6244 -2.1870 O 0 0 0 0 0 0 -0.4187 2.0898 0.4217 C 0 0 0 0 0 0 -1.6304 1.5156 1.1685 C 0 0 2 0 0 0 -2.2371 2.3439 1.5342 H 0 0 0 0 0 0 -1.1097 0.5271 2.6250 S 0 0 0 0 0 0 -1.7581 -0.7892 2.5498 O 0 0 0 0 0 0 0.3468 0.6339 2.7845 O 0 0 0 0 0 0 -1.8404 1.3824 3.9297 N 0 0 0 0 0 0 -3.0547 0.8333 4.5511 C 0 0 0 0 0 0 -2.7022 -0.2667 5.5663 C 0 0 0 0 0 0 -2.3899 0.3248 6.8125 O 0 0 0 0 0 0 -1.0393 2.3065 4.7536 C 0 0 0 0 0 0 -0.4577 3.4601 3.9203 C 0 0 0 0 0 0 -1.5062 4.1573 3.2749 O 0 0 0 0 0 0 -3.4421 0.4361 0.5716 H 0 0 0 0 0 0 -1.9430 -0.2637 -0.0079 H 0 0 0 0 0 0 -3.3366 2.1964 -1.1421 H 0 0 0 0 0 0 -2.6576 0.8148 -2.0231 H 0 0 0 0 0 0 0.4105 1.3834 0.3837 H 0 0 0 0 0 0 -0.0602 3.0286 0.8400 H 0 0 0 0 0 0 -3.6474 1.6259 5.0092 H 0 0 0 0 0 0 -3.6798 0.4096 3.7638 H 0 0 0 0 0 0 -3.5606 -0.9247 5.7084 H 0 0 0 0 0 0 -1.8776 -0.8925 5.2209 H 0 0 0 0 0 0 -2.1171 -0.3578 7.4082 H 0 0 0 0 0 0 -1.6461 2.7071 5.5665 H 0 0 0 0 0 0 -0.2320 1.7438 5.2256 H 0 0 0 0 0 0 0.0776 4.1509 4.5732 H 0 0 0 0 0 0 0.2689 3.1140 3.1870 H 0 0 0 0 0 0 -2.1322 4.4280 3.9302 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC03066147 > 7_R_9_6_1_8 > -106.516 > 0.000103551 > 1 > 7_R_9_6_1_8 > 7_R_9_6_1_8 > ZINC03066147-1288 $$$$ ZINC03069013 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 4.2171 0.4801 0.8500 C 0 0 0 0 0 0 5.1822 1.0248 0.1155 N 0 0 0 0 0 0 4.6929 1.9552 -0.7416 C 0 0 0 0 0 0 3.3300 2.3373 -0.8841 C 0 0 0 0 0 0 2.4119 1.6687 -0.0312 C 0 0 0 0 0 0 2.9112 0.7466 0.8274 N 0 0 0 0 0 0 1.0219 1.9429 -0.0467 N 0 0 0 0 0 0 0.1094 1.5160 0.8329 C 0 0 0 0 0 0 -1.1265 1.9415 0.5473 N 0 0 0 0 0 0 -0.9961 2.6992 -0.6156 N 0 0 0 0 0 0 0.3063 2.6624 -0.9226 C 0 0 0 0 0 0 3.1972 3.3151 -1.8602 N 0 0 0 0 0 0 4.4586 3.4679 -2.2654 C 0 0 0 0 0 0 5.4001 2.7317 -1.6415 N 0 0 0 0 0 0 6.8732 2.6791 -1.8985 C 0 0 2 0 0 0 7.0510 1.6572 -2.2388 H 0 0 0 0 0 0 7.6692 3.0793 -0.6386 C 0 0 2 0 0 0 7.0010 3.2445 0.2080 H 0 0 0 0 0 0 8.3813 4.3691 -1.0630 C 0 0 2 0 0 0 8.3883 5.0990 -0.2517 H 0 0 0 0 0 0 7.5258 4.8546 -2.2428 C 0 0 2 0 0 0 6.6281 5.3263 -1.8375 H 0 0 0 0 0 0 7.1739 3.6298 -2.8750 O 0 0 0 0 0 0 8.2020 5.8007 -3.2474 C 0 0 0 0 0 0 7.2072 6.4926 -3.9779 O 0 0 0 0 0 0 9.7357 4.0947 -1.4414 O 0 0 0 0 0 0 8.6667 2.1451 -0.3069 O 0 0 0 0 0 0 4.5333 -0.2710 1.5600 H 0 0 0 0 0 0 0.3409 0.8944 1.6861 H 0 0 0 0 0 0 0.7044 3.1600 -1.7932 H 0 0 0 0 0 0 4.7132 4.1604 -3.0579 H 0 0 0 0 0 0 8.8105 6.5398 -2.7253 H 0 0 0 0 0 0 8.8601 5.2464 -3.9186 H 0 0 0 0 0 0 7.6094 6.9156 -4.7226 H 0 0 0 0 0 0 10.1952 4.9127 -1.5613 H 0 0 0 0 0 0 9.4331 2.4999 -0.7589 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 3 14 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 27 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 26 35 1 0 0 0 27 36 1 0 0 0 M END > ZINC03069013 > 15_S_23_14_17_16 > 17_S_27_15_19_18 > 19_S_26_17_21_20 > 21_R_23_19_24_22 > -1.4896 > 0.000110661 > 1 > 15_S_23_14_17_16 > 17_S_27_15_19_18 > 19_S_26_17_21_20 > 21_R_23_19_24_22 > 15_S_23_14_17_16 > 17_S_27_15_19_18 > 19_S_26_17_21_20 > 21_R_23_19_24_22 > ZINC03069013-1289 $$$$ ZINC03069031 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.3312 8.8735 5.7201 C 0 0 0 0 0 0 1.4723 8.4541 4.6740 O 0 0 0 0 0 0 1.8664 7.4629 3.8620 C 0 0 0 0 0 0 2.9463 6.8778 3.9611 O 0 0 0 0 0 0 0.8442 7.1706 2.8434 C 0 0 0 0 0 0 1.0316 6.1984 1.9175 C 0 0 0 0 0 0 0.1902 5.7725 0.8757 N 0 0 0 0 0 0 -1.0871 6.3540 0.6137 C 0 0 0 0 0 0 -1.5498 7.2866 1.2691 O 0 0 0 0 0 0 -1.8444 5.7849 -0.4903 C 0 0 0 0 0 0 -1.3464 4.7812 -1.2338 C 0 0 0 0 0 0 -0.0948 4.2423 -1.0115 N 0 0 0 0 0 0 0.6769 4.7035 0.0727 C 0 0 0 0 0 0 1.7603 4.1638 0.2994 O 0 0 0 0 0 0 0.4415 3.0821 -1.8331 C 0 0 2 0 0 0 0.5874 2.2704 -1.1168 H 0 0 0 0 0 0 1.7178 3.4739 -2.6225 C 0 0 2 0 0 0 1.9706 4.5167 -2.4216 H 0 0 0 0 0 0 1.3032 3.2710 -4.0756 C 0 0 1 0 0 0 1.5415 2.2589 -4.4095 H 0 0 0 0 0 0 -0.2167 3.4353 -4.0074 C 0 0 2 0 0 0 -0.4719 4.4934 -3.9176 H 0 0 0 0 0 0 -0.5093 2.7429 -2.7993 O 0 0 0 0 0 0 -0.9884 2.7696 -5.1568 C 0 0 0 0 0 0 -2.3132 3.2639 -5.1835 O 0 0 0 0 0 0 1.9509 4.2307 -4.8954 O 0 0 0 0 0 0 2.8261 2.6355 -2.3656 O 0 0 0 0 0 0 1.8647 9.6816 6.2831 H 0 0 0 0 0 0 2.5355 8.0517 6.4077 H 0 0 0 0 0 0 3.2792 9.2374 5.3218 H 0 0 0 0 0 0 -0.0401 7.7810 2.8990 H 0 0 0 0 0 0 1.9804 5.6882 2.0184 H 0 0 0 0 0 0 -2.8255 6.1794 -0.7097 H 0 0 0 0 0 0 -1.9726 4.3995 -2.0273 H 0 0 0 0 0 0 -0.5216 3.0064 -6.1135 H 0 0 0 0 0 0 -0.9854 1.6836 -5.0523 H 0 0 0 0 0 0 -2.8253 2.7490 -5.7897 H 0 0 0 0 0 0 1.6525 4.1345 -5.7871 H 0 0 0 0 0 0 3.5698 3.0335 -2.7939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 27 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 27 39 1 0 0 0 M END > ZINC03069031 > 15_S_23_12_17_16 > 17_S_27_15_19_18 > 19_R_26_17_21_20 > 21_R_23_19_24_22 > 25.8481 > 8.03386e-05 > 1 > 15_S_23_12_17_16 > 17_S_27_15_19_18 > 19_R_26_17_21_20 > 21_R_23_19_24_22 > 15_S_23_12_17_16 > 17_S_27_15_19_18 > 19_R_26_17_21_20 > 21_R_23_19_24_22 > ZINC03069031-1290 $$$$ ZINC03071668 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -6.5285 -1.4271 4.9557 C 0 0 0 0 0 0 -6.3556 -0.5504 3.7283 C 0 0 0 0 0 0 -5.1977 0.1006 3.4478 C 0 0 0 0 0 0 -5.0264 0.9057 2.3285 N 0 0 0 0 0 0 -6.0978 1.0839 1.4376 C 0 0 0 0 0 0 -6.0145 1.7938 0.4388 O 0 0 0 0 0 0 -7.2773 0.4168 1.7250 N 0 0 0 0 0 0 -8.0455 0.5379 1.0866 H 0 0 0 0 0 0 -7.4963 -0.4072 2.8220 C 0 0 0 0 0 0 -8.5929 -0.9449 2.9623 O 0 0 0 0 0 0 -3.7355 1.6334 2.0275 C 0 0 2 0 0 0 -4.0096 2.6728 1.8321 H 0 0 0 0 0 0 -2.9876 0.9541 0.8707 C 0 0 0 0 0 0 -1.5706 0.8429 1.3997 C 0 0 2 0 0 0 -1.0514 -0.0269 0.9929 H 0 0 0 0 0 0 -1.8426 0.6564 2.8965 C 0 0 2 0 0 0 -2.2034 -0.3617 3.0578 H 0 0 0 0 0 0 -2.8982 1.5778 3.1437 O 0 0 0 0 0 0 -0.6464 0.9498 3.8135 C 0 0 0 0 0 0 -0.8459 0.3397 5.0753 O 0 0 0 0 0 0 -0.8486 2.0576 1.1768 O 0 0 0 0 0 0 0.2164 1.9552 0.2299 C 0 0 0 0 0 0 -0.2499 1.7603 -1.5384 S 0 0 0 0 0 0 0.9641 1.8863 -2.3529 O 0 0 0 0 0 0 -1.1128 0.5793 -1.6647 O 0 0 0 0 0 0 -1.2802 3.2342 -1.8240 C 0 0 0 0 0 0 -7.3380 -1.0445 5.5783 H 0 0 0 0 0 0 -6.7830 -2.4445 4.6571 H 0 0 0 0 0 0 -5.6231 -1.4663 5.5611 H 0 0 0 0 0 0 -4.3788 -0.0213 4.1415 H 0 0 0 0 0 0 -3.0897 1.5208 -0.0520 H 0 0 0 0 0 0 -3.3985 -0.0427 0.7042 H 0 0 0 0 0 0 0.2672 0.5409 3.3806 H 0 0 0 0 0 0 -0.5007 2.0255 3.9220 H 0 0 0 0 0 0 -0.2165 0.6889 5.6881 H 0 0 0 0 0 0 0.8850 1.1277 0.4689 H 0 0 0 0 0 0 0.8250 2.8566 0.2829 H 0 0 0 0 0 0 -0.6575 4.1230 -1.7600 H 0 0 0 0 0 0 -1.7142 3.1580 -2.8189 H 0 0 0 0 0 0 -2.0690 3.2742 -1.0776 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC03071668 > 11_S_18_4_13_12 > 14_R_21_16_13_15 > 16_R_18_14_19_17 > -50.9451 > 8.87405e-05 > 1 > 11_S_18_4_13_12 > 14_R_21_16_13_15 > 16_R_18_14_19_17 > 11_S_18_4_13_12 > 14_R_21_16_13_15 > 16_R_18_14_19_17 > ZINC03071668-1291 $$$$ ZINC03073256 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.6029 0.7315 3.6796 C 0 0 0 0 0 0 -1.0938 -0.1571 2.5396 C 0 0 1 0 0 0 -1.0792 -1.1945 2.8792 H 0 0 0 0 0 0 -1.9517 -0.0306 1.2652 C 0 0 1 0 0 0 -2.0295 1.0195 0.9764 H 0 0 0 0 0 0 -1.3257 -0.8519 0.1325 C 0 0 2 0 0 0 -1.3776 -1.9189 0.3585 H 0 0 0 0 0 0 0.1322 -0.4279 -0.0929 C 0 0 2 0 0 0 0.6120 -1.1171 -0.7904 H 0 0 0 0 0 0 0.8846 -0.5134 1.2648 C 0 0 2 0 0 0 0.9226 -1.5513 1.6048 H 0 0 0 0 0 0 0.2395 0.2549 2.2433 O 0 0 0 0 0 0 2.2940 -0.1444 1.1018 N 0 0 2 0 0 0 2.5608 1.1535 1.5474 N 0 0 0 0 0 0 2.7717 2.1420 0.6708 C 0 0 0 0 0 0 2.7945 1.9377 -0.5444 O 0 0 0 0 0 0 3.0127 3.5081 1.2325 C 0 0 0 0 0 0 3.8704 4.4091 0.5720 C 0 0 0 0 0 0 4.0577 5.6937 1.1149 C 0 0 0 0 0 0 3.3687 6.0341 2.2910 C 0 0 0 0 0 0 2.5325 5.1875 2.9217 N 0 0 0 0 0 0 2.3514 3.9606 2.3928 C 0 0 0 0 0 0 0.1418 0.8689 -0.6769 O 0 0 0 0 0 0 -2.0315 -0.5702 -1.0581 O 0 0 0 0 0 0 -3.2436 -0.5616 1.4503 O 0 0 0 0 0 0 -2.6205 0.4581 3.9606 H 0 0 0 0 0 0 -0.9748 0.6316 4.5644 H 0 0 0 0 0 0 -1.6090 1.7817 3.3879 H 0 0 0 0 0 0 2.6215 -0.2243 0.1383 H 0 0 0 0 0 0 2.4836 1.3294 2.5388 H 0 0 0 0 0 0 4.3824 4.1210 -0.3354 H 0 0 0 0 0 0 4.7127 6.4075 0.6373 H 0 0 0 0 0 0 3.4894 7.0113 2.7348 H 0 0 0 0 0 0 1.6599 3.3223 2.9239 H 0 0 0 0 0 0 1.0450 1.1782 -0.7174 H 0 0 0 0 0 0 -1.6091 0.2248 -1.3780 H 0 0 0 0 0 0 -3.5891 -0.6670 0.5706 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 M END > ZINC03073256 > 2_S_12_4_1_3 > 4_S_25_6_2_5 > 6_R_24_8_4_7 > 8_R_23_10_6_9 > 10_S_12_13_8_11 > -11.2758 > 9.40138e-05 > 1 > 2_S_12_4_1_3 > 4_S_25_6_2_5 > 6_R_24_8_4_7 > 8_R_23_10_6_9 > 10_S_12_13_8_11 > 13_R_14_10_29 > 2_S_12_4_1_3 > 4_S_25_6_2_5 > 6_R_24_8_4_7 > 8_R_23_10_6_9 > 10_S_12_13_8_11 > 13_R_14_10_29 > ZINC03073256-1292 $$$$ ZINC03075430 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 1.4901 5.1261 -0.3476 C 0 0 0 0 0 0 1.5687 5.3847 1.1719 C 0 0 0 0 0 0 0.1822 4.4796 1.9226 S 0 0 0 0 0 0 -0.7245 5.4078 2.6048 O 0 0 0 0 0 0 0.7159 3.2767 2.5786 O 0 0 0 0 0 0 -0.5361 3.9697 0.3451 C 0 0 0 0 0 0 0.6731 3.8342 -0.6123 C 0 0 2 0 0 0 0.3109 3.8303 -1.6423 H 0 0 0 0 0 0 1.5591 2.5593 -0.3957 C 0 0 0 0 0 0 0.7419 1.2551 -0.2851 C 0 0 0 0 0 0 0.2504 0.7091 -1.2740 O 0 0 0 0 0 0 0.5770 0.7613 0.9519 N 0 0 0 0 0 0 -0.1122 -0.4331 1.1448 N 0 0 0 0 0 0 2.6248 2.3418 -1.4995 C 0 0 0 0 0 0 2.6857 3.1060 -2.4659 O 0 0 0 0 0 0 3.5236 1.3549 -1.3365 N 0 0 0 0 0 0 4.5256 1.1562 -2.2831 N 0 0 0 0 0 0 2.4810 5.1125 -0.8021 H 0 0 0 0 0 0 0.9642 5.9613 -0.8126 H 0 0 0 0 0 0 1.4717 6.4401 1.4250 H 0 0 0 0 0 0 2.4865 5.0058 1.6187 H 0 0 0 0 0 0 -1.2027 4.7716 0.0281 H 0 0 0 0 0 0 -1.1446 3.0777 0.4852 H 0 0 0 0 0 0 2.1252 2.6738 0.5283 H 0 0 0 0 0 0 0.8767 1.2895 1.7690 H 0 0 0 0 0 0 -1.0132 -0.2378 1.5779 H 0 0 0 0 0 0 -0.2942 -0.8377 0.2246 H 0 0 0 0 0 0 3.4778 0.7203 -0.5510 H 0 0 0 0 0 0 4.2372 0.4156 -2.9207 H 0 0 0 0 0 0 4.5967 2.0112 -2.8372 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC03075430 > 7_S_6_9_1_8 > -23.9326 > 7.93211e-05 > 1 > 7_S_6_9_1_8 > 7_S_6_9_1_8 > ZINC03075430-1293 $$$$ ZINC03075908 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -2.2727 -4.1733 -0.3699 C 0 0 0 0 0 0 -2.4288 -2.7255 0.0415 C 0 0 0 0 0 0 -3.6415 -2.1671 0.1967 C 0 0 0 0 0 0 -1.2330 -2.0562 0.2355 N 0 0 0 0 0 0 -1.1689 -0.6931 0.5791 N 0 0 0 0 0 0 0.0295 -0.0404 0.4231 C 0 0 0 0 0 0 -0.0575 1.2764 0.2379 N 0 0 0 0 0 0 1.1227 1.9179 0.0744 C 0 0 0 0 0 0 2.3365 1.1980 0.1001 C 0 0 0 0 0 0 3.6228 1.9615 -0.0888 C 0 0 0 0 0 0 4.7257 1.4162 -0.0824 O 0 0 0 0 0 0 3.4922 3.2877 -0.2676 N 0 0 0 0 0 0 4.3463 3.8055 -0.3942 H 0 0 0 0 0 0 2.3460 3.9956 -0.2957 C 0 0 0 0 0 0 2.3492 5.2076 -0.4670 O 0 0 0 0 0 0 1.1972 3.3145 -0.1281 N 0 0 0 0 0 0 0.3340 3.8366 -0.1472 H 0 0 0 0 0 0 2.3334 -0.1454 0.2898 N 0 0 0 0 0 0 1.1557 -0.7736 0.4540 N 0 0 0 0 0 0 -2.7496 -4.8260 0.3621 H 0 0 0 0 0 0 -2.7462 -4.3440 -1.3373 H 0 0 0 0 0 0 -1.2259 -4.4687 -0.4511 H 0 0 0 0 0 0 -4.5377 -2.7463 0.0272 H 0 0 0 0 0 0 -3.7746 -1.1389 0.4948 H 0 0 0 0 0 0 -0.3370 -2.5248 0.1210 H 0 0 0 0 0 0 -1.9771 -0.1185 0.4081 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 19 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 18 2 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 M END > ZINC03075908 > -34.8294 > 5.42564e-05 > 1 > ZINC03075908-1294 $$$$ ZINC03079486 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.8506 1.4748 -0.6251 C 0 0 0 0 0 0 -6.7565 2.0065 -1.5597 C 0 0 0 0 0 0 -6.3029 2.9063 -2.5410 C 0 0 0 0 0 0 -4.9450 3.2755 -2.6002 C 0 0 0 0 0 0 -4.0139 2.7229 -1.6777 C 0 0 0 0 0 0 -4.4902 1.8340 -0.6814 C 0 0 0 0 0 0 -2.5526 3.0898 -1.7195 C 0 0 0 0 0 0 -2.1748 4.1785 -2.1598 O 0 0 0 0 0 0 -1.6956 2.1445 -1.3151 N 0 0 0 0 0 0 -0.3241 2.3863 -1.2729 N 0 0 2 0 0 0 0.2061 2.0772 0.0558 C 0 0 2 0 0 0 -0.1552 2.8651 0.7213 H 0 0 0 0 0 0 1.7470 1.9982 0.0376 C 0 0 1 0 0 0 2.1232 2.5417 0.9070 H 0 0 0 0 0 0 1.9899 0.5073 0.1773 C 0 0 2 0 0 0 1.9310 0.0094 -0.7925 H 0 0 0 0 0 0 0.8136 0.0831 1.0573 C 0 0 1 0 0 0 0.9754 0.4100 2.0867 H 0 0 0 0 0 0 -0.2537 0.8288 0.4784 O 0 0 0 0 0 0 0.4998 -1.4191 0.9916 C 0 0 0 0 0 0 -0.4489 -1.7619 1.9854 O 0 0 0 0 0 0 3.2563 0.3047 0.7644 O 0 0 0 0 0 0 2.3500 2.4714 -1.1520 O 0 0 0 0 0 0 -4.5736 4.1719 -3.5628 O 0 0 0 0 0 0 -6.2009 0.7939 0.1379 H 0 0 0 0 0 0 -7.8012 1.7343 -1.5202 H 0 0 0 0 0 0 -7.0025 3.3246 -3.2505 H 0 0 0 0 0 0 -3.8206 1.4214 0.0594 H 0 0 0 0 0 0 -2.0270 1.2602 -0.9543 H 0 0 0 0 0 0 -0.1657 3.3581 -1.5488 H 0 0 0 0 0 0 0.1361 -1.7014 0.0030 H 0 0 0 0 0 0 1.4113 -1.9892 1.1781 H 0 0 0 0 0 0 -0.5825 -2.6976 1.9718 H 0 0 0 0 0 0 3.8691 0.8359 0.2718 H 0 0 0 0 0 0 1.7808 2.2183 -1.8669 H 0 0 0 0 0 0 -3.6922 4.5013 -3.4134 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC03079486 > 11_S_19_10_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 49.0556 > 8.37322e-05 > 1 > 10_S_9_11_30 > 11_S_19_10_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 10_S_9_11_30 > 11_S_19_10_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC03079486-1295 $$$$ ZINC03086382 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -1.7600 0.0586 -0.2174 C 0 0 0 0 0 0 -2.1448 1.5271 -0.1024 C 0 0 0 0 0 0 -3.2900 1.8257 0.2244 O 0 0 0 0 0 0 -1.1669 2.4134 -0.3570 N 0 0 0 0 0 0 -1.2263 3.8330 -0.3328 C 0 0 0 0 0 0 -0.0118 4.5317 -0.1526 C 0 0 0 0 0 0 0.0041 5.9403 -0.1301 C 0 0 0 0 0 0 -1.1972 6.6551 -0.2953 C 0 0 0 0 0 0 -2.4115 5.9736 -0.4984 C 0 0 0 0 0 0 -2.4259 4.5648 -0.5207 C 0 0 0 0 0 0 -1.1735 8.4471 -0.2415 S 0 0 0 0 0 0 0.1537 8.9293 -0.6480 O 0 0 0 0 0 0 -2.3895 8.9560 -0.8879 O 0 0 0 0 0 0 -1.3429 8.7944 1.4312 N 0 0 2 0 0 0 -0.4785 8.1669 2.3716 N 0 0 0 0 0 0 0.7573 8.5853 2.6502 C 0 0 0 0 0 0 1.4558 8.0492 3.4908 O 0 0 0 0 0 0 1.1725 9.6174 1.9453 N 0 0 0 0 0 0 -2.6265 -0.5757 -0.0271 H 0 0 0 0 0 0 -1.3904 -0.1652 -1.2180 H 0 0 0 0 0 0 -0.9892 -0.1942 0.5105 H 0 0 0 0 0 0 -0.2587 2.0142 -0.5326 H 0 0 0 0 0 0 0.9174 3.9965 -0.0188 H 0 0 0 0 0 0 0.9295 6.4790 0.0188 H 0 0 0 0 0 0 -3.3261 6.5309 -0.6413 H 0 0 0 0 0 0 -3.3683 4.0644 -0.6906 H 0 0 0 0 0 0 -2.3194 8.7227 1.7113 H 0 0 0 0 0 0 -0.8423 7.3703 2.8753 H 0 0 0 0 0 0 0.6089 9.9251 1.1656 H 0 0 0 0 0 0 2.1027 9.9614 2.1043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03086382 > -90.2598 > 0.000146797 > 1 > 14_S_11_15_27 > 14_S_11_15_27 > ZINC03086382-1296 $$$$ ZINC03090745 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.0138 7.9176 -0.3354 C 0 0 0 0 0 0 -0.0691 6.5037 0.2029 C 0 0 0 0 0 0 -1.3249 5.8918 0.3956 C 0 0 0 0 0 0 -1.4035 4.5718 0.8851 C 0 0 0 0 0 0 -0.2228 3.8662 1.1925 C 0 0 0 0 0 0 1.0350 4.4703 0.9931 C 0 0 0 0 0 0 1.1097 5.7904 0.5034 C 0 0 0 0 0 0 2.1819 3.7838 1.2970 O 0 0 0 0 0 0 2.7862 3.0543 0.3249 C 0 0 0 0 0 0 3.9759 2.3215 0.5516 C 0 0 0 0 0 0 4.3369 1.7154 -0.5480 N 0 0 0 0 0 0 3.3521 2.0736 -1.4910 O 0 0 0 0 0 0 2.3851 2.9191 -0.9148 N 0 0 0 0 0 0 4.6939 2.2278 1.7491 N 0 0 0 0 0 0 -2.6258 3.9841 1.0840 O 0 0 0 0 0 0 -3.2004 3.3035 0.0599 C 0 0 0 0 0 0 -4.4621 2.6729 0.1780 C 0 0 0 0 0 0 -4.7736 2.0947 -0.9513 N 0 0 0 0 0 0 -3.6831 2.3663 -1.8024 O 0 0 0 0 0 0 -2.7040 3.1309 -1.1401 N 0 0 0 0 0 0 -5.2883 2.6435 1.3071 N 0 0 0 0 0 0 0.0650 7.9021 -1.4244 H 0 0 0 0 0 0 -0.8602 8.4996 -0.0412 H 0 0 0 0 0 0 0.8999 8.4282 0.0427 H 0 0 0 0 0 0 -2.2330 6.4293 0.1632 H 0 0 0 0 0 0 -0.2816 2.8573 1.5725 H 0 0 0 0 0 0 2.0762 6.2498 0.3541 H 0 0 0 0 0 0 5.5297 1.6671 1.8053 H 0 0 0 0 0 0 4.3805 2.7032 2.5816 H 0 0 0 0 0 0 -5.0113 3.0945 2.1657 H 0 0 0 0 0 0 -6.1695 2.1543 1.2873 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC03090745 > 19.9807 > 0.000132155 > 1 > ZINC03090745-1297 $$$$ ZINC03092974 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -1.3613 -4.2568 -1.4041 C 0 0 0 0 0 0 -2.3856 -4.9120 -0.4641 C 0 0 0 0 0 0 -3.4322 -3.9419 0.0529 C 0 0 0 0 0 0 -3.6976 -3.8142 1.3646 C 0 0 0 0 0 0 -4.0658 -3.2066 -0.9372 N 0 0 0 0 0 0 -5.0002 -2.1902 -0.6597 N 0 0 0 0 0 0 -4.6886 -0.9040 -0.4420 C 0 0 0 0 0 0 -5.5567 -0.0525 -0.3170 O 0 0 0 0 0 0 -3.3756 -0.6938 -0.3495 N 0 0 0 0 0 0 -2.6883 0.5187 -0.1604 C 0 0 0 0 0 0 -1.3254 0.5258 0.2090 C 0 0 0 0 0 0 -0.8768 1.7495 0.2689 N 0 0 0 0 0 0 -1.9905 2.5453 -0.0605 O 0 0 0 0 0 0 -3.1162 1.7445 -0.3299 N 0 0 0 0 0 0 -0.5368 -0.5986 0.4807 N 0 0 0 0 0 0 -1.8199 -3.8910 -2.3226 H 0 0 0 0 0 0 -0.8594 -3.4184 -0.9198 H 0 0 0 0 0 0 -0.5929 -4.9749 -1.6920 H 0 0 0 0 0 0 -1.8560 -5.3572 0.3798 H 0 0 0 0 0 0 -2.8889 -5.7368 -0.9711 H 0 0 0 0 0 0 -3.1740 -4.4076 2.1005 H 0 0 0 0 0 0 -4.4413 -3.1240 1.7365 H 0 0 0 0 0 0 -3.8490 -3.3822 -1.9120 H 0 0 0 0 0 0 -5.9737 -2.4575 -0.7129 H 0 0 0 0 0 0 -2.8106 -1.5249 -0.3940 H 0 0 0 0 0 0 -0.9973 -1.4273 0.8218 H 0 0 0 0 0 0 0.3605 -0.4070 0.9007 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 4 21 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 M END > ZINC03092974 > -62.3804 > 0.000100592 > 1 > ZINC03092974-1298 $$$$ ZINC03094512 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 5.5433 2.0371 -0.0400 C 0 0 0 0 0 0 4.0174 2.1846 -0.0247 C 0 0 0 0 0 0 3.4340 0.8889 -0.0258 O 0 0 0 0 0 0 2.0773 0.8327 -0.0132 C 0 0 0 0 0 0 1.3671 -0.3913 -0.0128 C 0 0 0 0 0 0 0.0822 -0.1564 0.0006 N 0 0 0 0 0 0 -0.0212 1.2496 0.0089 O 0 0 0 0 0 0 1.2525 1.8499 -0.0001 N 0 0 0 0 0 0 1.9178 -1.6763 -0.0248 N 0 0 0 0 0 0 6.2654 3.3894 -0.0400 C 0 0 0 0 0 0 7.6673 3.1577 -0.0545 O 0 0 0 0 0 0 8.4654 4.2563 -0.0565 C 0 0 0 0 0 0 9.8778 4.1698 -0.0705 C 0 0 0 0 0 0 10.3938 5.3700 -0.0693 N 0 0 0 0 0 0 9.2803 6.2347 -0.0542 O 0 0 0 0 0 0 8.0752 5.5065 -0.0464 N 0 0 0 0 0 0 10.6428 2.9997 -0.0838 N 0 0 0 0 0 0 5.8596 1.4577 0.8279 H 0 0 0 0 0 0 5.8430 1.4667 -0.9198 H 0 0 0 0 0 0 3.6884 2.7466 -0.9010 H 0 0 0 0 0 0 3.7052 2.7375 0.8633 H 0 0 0 0 0 0 1.3279 -2.4933 -0.0235 H 0 0 0 0 0 0 2.9181 -1.8049 -0.0350 H 0 0 0 0 0 0 5.9704 3.9696 -0.9164 H 0 0 0 0 0 0 5.9872 3.9605 0.8478 H 0 0 0 0 0 0 10.1959 2.0956 -0.0841 H 0 0 0 0 0 0 11.6497 3.0385 -0.0932 H 0 0 0 0 0 0 1 2 1 0 0 0 1 10 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 9 22 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC03094512 > 1.09649 > 0.000190484 > 1 > ZINC03094512-1299 $$$$ ZINC03096191 3D Structure written by MMmdl. 24 25 0 0 1 0 999 V2000 0.0374 1.0522 -0.0153 C 0 0 0 0 0 0 -0.6856 1.5503 1.2386 C 0 0 0 0 0 0 0.1380 0.9863 2.7531 S 0 0 0 0 0 0 -0.8181 1.6448 4.0733 C 0 0 0 0 0 0 -0.5344 1.4515 5.4483 C 0 0 0 0 0 0 -1.4299 2.0677 6.1730 N 0 0 0 0 0 0 -2.2972 2.6626 5.2345 O 0 0 0 0 0 0 -1.8874 2.3795 3.9176 N 0 0 0 0 0 0 0.5277 0.7223 5.9949 N 0 0 0 0 0 0 -0.6570 1.5278 -1.1600 O 0 0 0 0 0 0 -0.1477 1.1766 -2.3684 C 0 0 0 0 0 0 -0.7388 1.5812 -3.5889 C 0 0 0 0 0 0 -0.0496 1.1067 -4.5921 N 0 0 0 0 0 0 1.0017 0.3854 -3.9903 O 0 0 0 0 0 0 0.9167 0.4454 -2.5861 N 0 0 0 0 0 0 -1.8844 2.3678 -3.7420 N 0 0 0 0 0 0 0.0676 -0.0390 -0.0181 H 0 0 0 0 0 0 1.0667 1.4156 -0.0198 H 0 0 0 0 0 0 -0.7228 2.6402 1.2418 H 0 0 0 0 0 0 -1.7162 1.1939 1.2435 H 0 0 0 0 0 0 1.1974 0.2615 5.3963 H 0 0 0 0 0 0 0.6447 0.6431 6.9929 H 0 0 0 0 0 0 -2.3833 2.7112 -2.9356 H 0 0 0 0 0 0 -2.2314 2.6049 -4.6579 H 0 0 0 0 0 0 1 2 1 0 0 0 1 10 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 9 21 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 23 1 0 0 0 16 24 1 0 0 0 M END > ZINC03096191 > -0.422581 > 0.000133459 > 1 > ZINC03096191-1300 $$$$ ZINC03098614 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.2495 -0.7747 -0.1073 C 0 0 0 0 0 0 -0.7958 -2.2298 -0.2010 C 0 0 0 0 0 0 0.6226 -2.5854 -0.1651 C 0 0 0 0 0 0 0.9543 -3.8684 -0.4108 C 0 0 0 0 0 0 -0.0053 -4.8885 -0.6102 N 0 0 0 0 0 0 -1.3456 -4.6258 -0.5487 C 0 0 0 0 0 0 -2.1830 -5.5235 -0.6542 O 0 0 0 0 0 0 -1.7113 -3.2169 -0.3674 C 0 0 0 0 0 0 -3.1122 -2.9497 -0.4023 C 0 0 0 0 0 0 -4.2362 -2.6655 -0.4183 N 0 0 0 0 0 0 0.4671 -6.2635 -0.8618 C 0 0 0 0 0 0 2.2279 -4.3034 -0.4390 O 0 0 0 0 0 0 1.6765 -1.6021 0.0449 C 0 0 0 0 0 0 1.8235 -0.7592 1.0925 C 0 0 0 0 0 0 1.1200 -0.6577 2.3581 C 0 0 0 0 0 0 0.2547 -1.5284 2.9048 C 0 0 0 0 0 0 1.5954 0.4630 2.9827 N 0 0 0 0 0 0 1.6829 0.4708 3.9904 H 0 0 0 0 0 0 2.6293 0.9840 2.2203 N 0 0 0 0 0 0 3.1293 1.8049 2.5277 H 0 0 0 0 0 0 2.8279 0.2945 1.0892 C 0 0 0 0 0 0 3.6818 0.5537 0.2457 O 0 0 0 0 0 0 -2.0789 -0.5701 -0.7852 H 0 0 0 0 0 0 -1.5763 -0.5392 0.9056 H 0 0 0 0 0 0 -0.4559 -0.0784 -0.3771 H 0 0 0 0 0 0 -0.3290 -6.9766 -1.0812 H 0 0 0 0 0 0 1.1360 -6.2890 -1.7229 H 0 0 0 0 0 0 0.9977 -6.6482 0.0099 H 0 0 0 0 0 0 2.2205 -5.2357 -0.5906 H 0 0 0 0 0 0 2.3596 -1.4683 -0.7831 H 0 0 0 0 0 0 -0.1713 -1.3540 3.8819 H 0 0 0 0 0 0 -0.0391 -2.4363 2.4030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 3 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 M END > ZINC03098614 > 54.8022 > 0.000113825 > 1 > ZINC03098614-1301 $$$$ ZINC03098695 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -1.6007 3.3114 0.6507 C 0 0 0 0 0 0 -0.3036 2.1197 0.1982 S 0 0 0 0 0 0 0.9500 2.5108 0.8514 O 0 0 0 0 0 0 -0.3698 1.8452 -1.2418 O 0 0 0 0 0 0 -0.7920 0.6760 1.0010 N 0 0 0 0 0 0 -1.8052 -0.1764 0.7415 C 0 0 0 0 0 0 -1.9441 -1.3229 1.5553 C 0 0 0 0 0 0 -2.9844 -2.2494 1.3221 C 0 0 0 0 0 0 -3.8969 -2.0231 0.2753 C 0 0 0 0 0 0 -3.7700 -0.8815 -0.5407 C 0 0 0 0 0 0 -2.7295 0.0377 -0.3078 C 0 0 0 0 0 0 -4.8960 -0.6077 -1.8217 Cl 0 0 0 0 0 0 -4.9068 -2.9205 0.0589 O 0 0 0 0 0 0 -3.1697 -3.3538 2.0654 N 0 0 0 0 0 0 -2.0070 -4.3478 2.8401 S 0 0 0 0 0 0 -2.5518 -5.7081 2.7780 O 0 0 0 0 0 0 -0.7016 -4.0098 2.2595 O 0 0 0 0 0 0 -2.0652 -3.7632 4.5592 C 0 0 0 0 0 0 -1.6306 3.4113 1.7332 H 0 0 0 0 0 0 -1.3458 4.2702 0.2027 H 0 0 0 0 0 0 -2.5601 2.9741 0.2687 H 0 0 0 0 0 0 -0.0711 0.3294 1.6167 H 0 0 0 0 0 0 -1.2445 -1.4983 2.3592 H 0 0 0 0 0 0 -2.6519 0.8951 -0.9584 H 0 0 0 0 0 0 -5.4187 -2.6761 -0.7010 H 0 0 0 0 0 0 -3.9415 -3.8886 1.6825 H 0 0 0 0 0 0 -3.0710 -3.9064 4.9474 H 0 0 0 0 0 0 -1.3598 -4.3542 5.1404 H 0 0 0 0 0 0 -1.7859 -2.7138 4.5935 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC03098695 > -113.255 > 8.57946e-05 > 1 > ZINC03098695-1302 $$$$ ZINC03110497 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.4222 0.1790 -0.9889 C 0 0 0 0 0 0 2.4932 1.4944 -0.4879 C 0 0 0 0 0 0 1.3559 2.0954 0.0996 C 0 0 0 0 0 0 0.1557 1.3591 0.1795 C 0 0 0 0 0 0 0.0897 0.0443 -0.3219 C 0 0 0 0 0 0 1.2209 -0.5574 -0.9126 C 0 0 0 0 0 0 1.1452 -1.9594 -1.4552 C 0 0 0 0 0 0 2.1696 -2.4583 -1.9721 O 0 0 0 0 0 0 1.3604 3.3564 0.5826 N 0 0 0 0 0 0 2.4781 4.2838 0.4377 C 0 0 2 0 0 0 3.3645 3.7723 0.8197 H 0 0 0 0 0 0 2.2221 5.5542 1.2891 C 0 0 1 0 0 0 3.1571 6.1115 1.3667 H 0 0 0 0 0 0 1.1372 6.4224 0.6124 C 0 0 2 0 0 0 0.1700 5.9183 0.6414 H 0 0 0 0 0 0 1.5341 6.7081 -0.8380 C 0 0 1 0 0 0 2.4656 7.2772 -0.8669 H 0 0 0 0 0 0 1.7440 5.3758 -1.5704 C 0 0 0 0 0 0 2.7517 4.6336 -0.8898 O 0 0 0 0 0 0 0.5065 7.4793 -1.4413 O 0 0 0 0 0 0 1.0094 7.6950 1.2136 O 0 0 0 0 0 0 1.8005 5.1456 2.5726 O 0 0 0 0 0 0 3.2882 -0.2806 -1.4436 H 0 0 0 0 0 0 3.4284 2.0234 -0.5810 H 0 0 0 0 0 0 -0.7303 1.7850 0.6244 H 0 0 0 0 0 0 -0.8300 -0.5202 -0.2619 H 0 0 0 0 0 0 0.4474 3.7700 0.7032 H 0 0 0 0 0 0 0.8185 4.8007 -1.6299 H 0 0 0 0 0 0 2.0741 5.5504 -2.5946 H 0 0 0 0 0 0 0.7205 7.5872 -2.3565 H 0 0 0 0 0 0 0.5117 8.1987 0.5813 H 0 0 0 0 0 0 1.5588 4.2327 2.4721 H 0 0 0 0 0 0 0.0587 -2.5748 -1.3725 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03110497 > 10_S_19_9_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_R_20_14_18_17 > 10.9839 > 0.00014869 > 1 > 10_S_19_9_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_R_20_14_18_17 > 10_S_19_9_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_R_20_14_18_17 > ZINC03110497-1303 $$$$ ZINC03115839 3D Structure written by MMmdl. 23 24 0 0 1 0 999 V2000 4.8241 2.2726 0.0044 C 0 0 0 0 0 0 3.4393 2.9294 0.0054 C 0 0 0 0 0 0 2.4428 1.9134 0.0036 O 0 0 0 0 0 0 1.1506 2.3309 0.0126 C 0 0 0 0 0 0 0.0592 1.4299 0.0127 C 0 0 0 0 0 0 -1.0638 2.0969 0.0219 N 0 0 0 0 0 0 -0.6720 3.4512 0.0279 O 0 0 0 0 0 0 0.7309 3.5712 0.0217 N 0 0 0 0 0 0 0.1282 0.0335 0.0038 N 0 0 0 0 0 0 5.8811 3.2630 0.0006 N 0 0 3 0 0 0 6.4231 3.7604 1.1299 N 0 0 0 0 0 0 7.2886 4.5983 0.5974 C 0 0 0 0 0 0 7.2840 4.6404 -0.7605 N 0 0 0 0 0 0 6.3835 3.7899 -1.1358 N 0 0 0 0 0 0 8.1403 5.3942 1.3558 N 0 0 0 0 0 0 4.9451 1.6363 0.8815 H 0 0 0 0 0 0 4.9424 1.6351 -0.8722 H 0 0 0 0 0 0 3.3299 3.5656 -0.8751 H 0 0 0 0 0 0 3.3317 3.5624 0.8884 H 0 0 0 0 0 0 1.0190 -0.4381 -0.0231 H 0 0 0 0 0 0 -0.7106 -0.5249 -0.0162 H 0 0 0 0 0 0 7.9580 5.4778 2.3424 H 0 0 0 0 0 0 8.6246 6.1412 0.8839 H 0 0 0 0 0 0 1 2 1 0 0 0 1 10 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 9 20 1 0 0 0 9 21 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 22 1 0 0 0 15 23 1 0 0 0 M END > ZINC03115839 > -31.2576 > 0.000168551 > 1 > ZINC03115839-1304 $$$$ ZINC03117163 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 3.1952 1.5340 0.8308 C 0 0 0 0 0 0 2.4298 2.1611 -0.1856 O 0 0 0 0 0 0 1.1218 2.3061 0.1225 C 0 0 0 0 0 0 0.0312 1.4802 0.2300 C 0 0 0 0 0 0 -1.0743 2.2650 0.5802 N 0 0 0 0 0 0 -0.7059 3.5013 0.6924 N 0 0 0 0 0 0 0.6193 3.5625 0.4154 N 0 0 0 0 0 0 1.3062 4.7977 0.4659 C 0 0 0 0 0 0 0.7685 6.0276 -0.0240 C 0 0 0 0 0 0 1.6165 7.0022 0.1675 N 0 0 0 0 0 0 2.7214 6.3951 0.7858 O 0 0 0 0 0 0 2.5014 5.0185 0.9592 N 0 0 0 0 0 0 -0.4676 6.2587 -0.6474 N 0 0 0 0 0 0 -0.0321 0.0026 0.0059 C 0 0 0 0 0 0 0.9346 -0.6856 -0.3221 O 0 0 0 0 0 0 -1.2513 -0.5165 0.2012 N 0 0 0 0 0 0 -1.4941 -1.8834 0.0482 N 0 0 0 0 0 0 2.8737 0.5074 1.0064 H 0 0 0 0 0 0 4.2432 1.5075 0.5326 H 0 0 0 0 0 0 3.1291 2.0848 1.7703 H 0 0 0 0 0 0 -1.1035 5.5069 -0.8696 H 0 0 0 0 0 0 -0.6882 7.1763 -1.0042 H 0 0 0 0 0 0 -1.9999 0.1042 0.4821 H 0 0 0 0 0 0 -1.8089 -2.0604 -0.9041 H 0 0 0 0 0 0 -0.6046 -2.3710 0.1635 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 21 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 M END > ZINC03117163 > 36.6608 > 0.000119473 > 1 > ZINC03117163-1305 $$$$ ZINC03121506 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 0.9161 3.2392 -0.1767 C 0 0 0 0 0 0 1.0497 1.7334 -0.1248 C 0 0 0 0 0 0 2.2097 1.1152 0.3640 C 0 0 0 0 0 0 2.2030 -0.2791 0.3604 C 0 0 0 0 0 0 1.1557 -0.9994 -0.0806 N 0 0 0 0 0 0 0.1198 -0.2891 -0.5169 C 0 0 0 0 0 0 -0.0009 1.0211 -0.5631 N 0 0 0 0 0 0 -0.9854 -0.9992 -0.8872 N 0 0 0 0 0 0 -1.2516 -2.0938 -0.1026 N 0 0 2 0 0 0 -2.1908 -1.6320 1.2381 S 0 0 0 0 0 0 -1.2681 -1.1642 2.2773 O 0 0 0 0 0 0 -3.2559 -0.7615 0.7237 O 0 0 0 0 0 0 -2.9320 -3.2002 1.7610 C 0 0 0 0 0 0 3.2704 -0.9748 0.7693 N 0 0 0 0 0 0 3.5430 -2.1093 0.0433 N 0 0 2 0 0 0 4.5728 -1.7399 -1.2612 S 0 0 0 0 0 0 3.7222 -1.3322 -2.3835 O 0 0 0 0 0 0 5.6029 -0.8370 -0.7299 O 0 0 0 0 0 0 5.3356 -3.3398 -1.6317 C 0 0 0 0 0 0 0.4611 3.6057 0.7433 H 0 0 0 0 0 0 1.8905 3.7127 -0.2956 H 0 0 0 0 0 0 0.2875 3.5422 -1.0146 H 0 0 0 0 0 0 3.0543 1.6913 0.7109 H 0 0 0 0 0 0 -1.7496 -0.3556 -1.0513 H 0 0 0 0 0 0 -0.3267 -2.3469 0.2653 H 0 0 0 0 0 0 -2.1446 -3.8884 2.0579 H 0 0 0 0 0 0 -3.5886 -2.9993 2.6048 H 0 0 0 0 0 0 -3.5076 -3.6071 0.9324 H 0 0 0 0 0 0 4.0581 -0.3668 0.9551 H 0 0 0 0 0 0 2.6342 -2.3710 -0.3581 H 0 0 0 0 0 0 4.5639 -4.0425 -1.9361 H 0 0 0 0 0 0 6.0488 -3.1968 -2.4407 H 0 0 0 0 0 0 5.8499 -3.6954 -0.7416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03121506 > -319.999 > 8.69946e-05 > 1 > 9_R_10_8_25 > 15_R_16_14_30 > 9_R_10_8_25 > 15_R_16_14_30 > ZINC03121506-1306 $$$$ ZINC03124924 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -0.3146 0.3162 -0.2737 C 0 0 0 0 0 0 -0.7529 2.0498 0.0567 S 0 0 0 0 0 0 0.4717 2.8575 0.0646 O 0 0 0 0 0 0 -1.9165 2.4268 -0.7549 O 0 0 0 0 0 0 -1.2773 2.0200 1.6962 N 0 0 0 0 0 0 -2.3802 1.4894 2.2616 C 0 0 0 0 0 0 -3.3810 0.8365 1.5056 C 0 0 0 0 0 0 -4.5143 0.2914 2.1390 C 0 0 0 0 0 0 -4.6553 0.3917 3.5355 C 0 0 0 0 0 0 -3.6660 1.0375 4.2999 C 0 0 0 0 0 0 -2.5351 1.5913 3.6615 C 0 0 0 0 0 0 -3.8681 1.0985 5.6257 N 0 0 0 0 0 0 -2.7219 1.0707 6.8992 S 0 0 0 0 0 0 -3.3895 0.3882 8.0131 O 0 0 0 0 0 0 -1.4626 0.5723 6.3318 O 0 0 0 0 0 0 -2.5384 2.8316 7.3072 C 0 0 0 0 0 0 -5.7480 -0.1337 4.1680 O 0 0 0 0 0 0 0.4633 0.0082 0.4213 H 0 0 0 0 0 0 -1.1947 -0.3112 -0.1622 H 0 0 0 0 0 0 0.0582 0.2505 -1.2940 H 0 0 0 0 0 0 -0.6854 2.5695 2.2997 H 0 0 0 0 0 0 -3.3052 0.7522 0.4321 H 0 0 0 0 0 0 -5.2680 -0.1977 1.5404 H 0 0 0 0 0 0 -1.7775 2.0841 4.2517 H 0 0 0 0 0 0 -4.7178 0.5939 5.8504 H 0 0 0 0 0 0 -3.5047 3.2250 7.6140 H 0 0 0 0 0 0 -1.8284 2.9172 8.1274 H 0 0 0 0 0 0 -2.1673 3.3662 6.4371 H 0 0 0 0 0 0 -6.3555 -0.5595 3.5824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC03124924 > -122.407 > 5.91025e-05 > 1 > ZINC03124924-1307 $$$$ ZINC03130252 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 2.0338 5.8415 -1.2667 C 0 0 0 0 0 0 1.1812 4.5923 -1.1248 C 0 0 0 0 0 0 0.1375 4.4284 -1.7738 O 0 0 0 0 0 0 1.6509 3.7257 -0.1970 O 0 0 0 0 0 0 0.9783 2.5268 -0.3137 N 0 0 0 0 0 0 -0.3142 2.4548 0.0782 C 0 0 0 0 0 0 -1.6224 3.1025 1.5544 H 0 0 0 0 0 0 -1.1317 1.3872 -0.4980 C 0 0 0 0 0 0 -2.4035 1.5542 -1.1477 C 0 0 0 0 0 0 -2.8274 0.3871 -1.5585 N 0 0 0 0 0 0 -1.8159 -0.5217 -1.2200 O 0 0 0 0 0 0 -0.7606 0.1371 -0.5765 N 0 0 0 0 0 0 -3.1525 2.8082 -1.3319 C 0 0 0 0 0 0 -3.1941 4.7905 -1.8011 H 0 0 0 0 0 0 -4.4985 2.7489 -1.2636 N 0 0 0 0 0 0 -5.2652 3.8785 -1.4536 O 0 0 0 0 0 0 -6.5668 3.5296 -1.3605 C 0 0 0 0 0 0 -6.9675 2.3913 -1.1130 O 0 0 0 0 0 0 -7.5198 4.6911 -1.5876 C 0 0 0 0 0 0 3.0782 5.5764 -1.4363 H 0 0 0 0 0 0 1.6978 6.4441 -2.1114 H 0 0 0 0 0 0 1.9784 6.4539 -0.3663 H 0 0 0 0 0 0 1.4192 1.8527 -0.9346 H 0 0 0 0 0 0 -5.0644 1.9024 -1.1567 H 0 0 0 0 0 0 -7.3877 5.1098 -2.5854 H 0 0 0 0 0 0 -8.5533 4.3539 -1.4964 H 0 0 0 0 0 0 -7.3540 5.4784 -0.8523 H 0 0 0 0 0 0 -0.7947 3.3145 1.0086 N 0 3 0 0 0 0 -0.1535 3.9834 1.4282 H 0 0 0 0 0 0 -2.5813 4.0006 -1.6146 N 0 3 0 0 0 0 -1.5987 4.1319 -1.8733 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 8 1 0 0 0 6 28 2 0 0 0 7 28 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 15 1 0 0 0 13 30 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 25 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 M CHG 2 28 1 30 1 M END > ZINC03130252 > 40.8465 > 0.000118663 > 1 > ZINC03130252-1308 $$$$ ZINC03137950 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 0.4136 -2.1286 -2.9553 C 0 0 0 0 0 0 0.2422 -1.8929 -1.4450 C 0 0 1 0 0 0 -0.6886 -2.3529 -1.1058 H 0 0 0 0 0 0 1.4307 -2.4484 -0.6231 C 0 0 1 0 0 0 2.3706 -2.0392 -0.9980 H 0 0 0 0 0 0 1.2343 -2.0662 0.8440 C 0 0 2 0 0 0 0.3261 -2.5271 1.2402 H 0 0 0 0 0 0 1.1413 -0.5427 0.9617 C 0 0 1 0 0 0 2.0527 -0.0640 0.5973 H 0 0 0 0 0 0 -0.0468 -0.0949 0.0896 C 0 0 2 0 0 0 -0.9879 -0.5311 0.4335 H 0 0 0 0 0 0 0.1947 -0.4768 -1.2321 O 0 0 0 0 0 0 -0.1275 1.3500 0.1292 N 0 0 0 0 0 0 -1.2645 2.0753 -0.0043 C 0 0 0 0 0 0 -2.8271 1.5300 -0.0061 S 0 0 0 0 0 0 -1.0052 3.3868 -0.1196 N 0 0 0 0 0 0 0.9442 -0.2342 2.3293 O 0 0 0 0 0 0 2.3425 -2.5051 1.6041 O 0 0 0 0 0 0 1.5072 -3.8555 -0.6306 O 0 0 0 0 0 0 -0.8155 -1.9152 -3.6252 O 0 0 0 0 0 0 1.1911 -1.4837 -3.3660 H 0 0 0 0 0 0 0.7192 -3.1601 -3.1379 H 0 0 0 0 0 0 0.7622 1.8202 0.1332 H 0 0 0 0 0 0 -0.0724 3.7601 -0.1667 H 0 0 0 0 0 0 -1.8072 3.9928 -0.2336 H 0 0 0 0 0 0 0.3095 0.4691 2.3817 H 0 0 0 0 0 0 2.2801 -2.0195 2.4205 H 0 0 0 0 0 0 2.0333 -4.0680 0.1345 H 0 0 0 0 0 0 -0.6910 -2.0558 -4.5509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 18 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 17 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 M END > ZINC03137950 > 2_S_12_4_1_3 > 4_S_19_6_2_5 > 6_R_18_8_4_7 > 8_S_17_10_6_9 > 10_S_12_13_8_11 > -7.26499 > 8.92881e-05 > 1 > 2_S_12_4_1_3 > 4_S_19_6_2_5 > 6_R_18_8_4_7 > 8_S_17_10_6_9 > 10_S_12_13_8_11 > 2_S_12_4_1_3 > 4_S_19_6_2_5 > 6_R_18_8_4_7 > 8_S_17_10_6_9 > 10_S_12_13_8_11 > ZINC03137950-1309 $$$$ ZINC03145696 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.5087 2.0730 -5.8605 C 0 0 0 0 0 0 -1.5713 2.9799 -5.0804 C 0 0 0 0 0 0 -1.5065 4.1871 -5.3068 O 0 0 0 0 0 0 -0.8656 2.3176 -4.1621 O 0 0 0 0 0 0 0.0575 3.0318 -3.3557 C 0 0 0 0 0 0 0.5972 2.1087 -2.2583 C 0 0 1 0 0 0 0.9329 1.1595 -2.6800 H 0 0 0 0 0 0 1.7005 2.7424 -1.4112 C 0 0 1 0 0 0 1.4300 3.7738 -1.1745 H 0 0 0 0 0 0 1.6869 1.8796 -0.1578 C 0 0 2 0 0 0 2.3503 1.0194 -0.2630 H 0 0 0 0 0 0 0.2065 1.4328 -0.0966 C 0 0 1 0 0 0 -0.3332 1.7838 0.7837 H 0 0 0 0 0 0 -0.4021 1.8883 -1.2666 O 0 0 0 0 0 0 0.0617 -0.0600 -0.0736 N 0 0 0 0 0 0 -0.8161 -0.8146 0.5962 C 0 0 0 0 0 0 -0.7154 -2.1172 0.3571 N 0 0 0 0 0 0 0.3005 -2.0815 -0.5639 C 0 0 0 0 0 0 0.7991 -0.8830 -0.8616 N 0 0 0 0 0 0 0.8108 -3.3549 -1.1910 C 0 0 0 0 0 0 1.7500 -3.4034 -1.9793 O 0 0 0 0 0 0 0.1460 -4.4371 -0.8090 N 0 0 0 0 0 0 2.0864 2.6756 0.9443 O 0 0 0 0 0 0 2.9802 2.6988 -2.0061 O 0 0 0 0 0 0 -3.2077 1.5830 -5.1834 H 0 0 0 0 0 0 -3.0758 2.6520 -6.5891 H 0 0 0 0 0 0 -1.9389 1.3093 -6.3890 H 0 0 0 0 0 0 -0.4134 3.9109 -2.9134 H 0 0 0 0 0 0 0.8785 3.3806 -3.9837 H 0 0 0 0 0 0 -1.5505 -0.3980 1.2709 H 0 0 0 0 0 0 -0.6046 -4.2604 -0.1542 H 0 0 0 0 0 0 0.3923 -5.3425 -1.1643 H 0 0 0 0 0 0 2.3031 2.1010 1.6639 H 0 0 0 0 0 0 3.5955 3.0017 -1.3530 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 M END > ZINC03145696 > 6_S_14_8_5_7 > 8_S_24_10_6_9 > 10_R_23_12_8_11 > 12_R_14_15_10_13 > 13.0823 > 0.000100613 > 1 > 6_S_14_8_5_7 > 8_S_24_10_6_9 > 10_R_23_12_8_11 > 12_R_14_15_10_13 > 6_S_14_8_5_7 > 8_S_24_10_6_9 > 10_R_23_12_8_11 > 12_R_14_15_10_13 > ZINC03145696-1310 $$$$ ZINC03147397 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 7.9460 8.2495 -1.0619 C 0 0 0 0 0 0 6.4488 8.1786 -1.3855 C 0 0 0 0 0 0 5.8134 6.8488 -0.9537 C 0 0 0 0 0 0 4.3156 6.7780 -1.2774 C 0 0 0 0 0 0 3.8166 5.5162 -0.8432 O 0 0 0 0 0 0 2.5115 5.1600 -0.9649 C 0 0 0 0 0 0 1.2923 6.0502 -1.6846 S 0 0 0 0 0 0 2.4145 3.9278 -0.4166 N 0 0 0 0 0 0 1.1903 3.2004 -0.1725 C 0 0 1 0 0 0 0.4591 3.4362 -0.9506 H 0 0 0 0 0 0 1.5132 1.6918 -0.1315 C 0 0 1 0 0 0 2.3317 1.5292 0.5726 H 0 0 0 0 0 0 0.2700 0.9032 0.3293 C 0 0 1 0 0 0 0.5714 -0.1168 0.5753 H 0 0 0 0 0 0 -0.4201 1.5379 1.5490 C 0 0 1 0 0 0 0.1523 1.3317 2.4547 H 0 0 0 0 0 0 -0.5808 3.0656 1.3695 C 0 0 2 0 0 0 -1.2735 3.2755 0.5510 H 0 0 0 0 0 0 0.7090 3.5961 1.0719 O 0 0 0 0 0 0 -1.0802 3.7547 2.6512 C 0 0 0 0 0 0 -1.5166 5.0697 2.3600 O 0 0 0 0 0 0 -1.6745 0.8987 1.6148 O 0 0 0 0 0 0 -0.6388 0.8129 -0.7590 O 0 0 0 0 0 0 1.8625 1.2035 -1.4188 O 0 0 0 0 0 0 8.1248 8.1497 0.0092 H 0 0 0 0 0 0 8.4991 7.4587 -1.5697 H 0 0 0 0 0 0 8.3675 9.2038 -1.3796 H 0 0 0 0 0 0 6.3053 8.3223 -2.4575 H 0 0 0 0 0 0 5.9351 9.0063 -0.8942 H 0 0 0 0 0 0 5.9551 6.7075 0.1185 H 0 0 0 0 0 0 6.3264 6.0218 -1.4459 H 0 0 0 0 0 0 4.1623 6.8974 -2.3516 H 0 0 0 0 0 0 3.7888 7.5890 -0.7710 H 0 0 0 0 0 0 3.2519 3.5593 0.0039 H 0 0 0 0 0 0 -1.9275 3.2038 3.0628 H 0 0 0 0 0 0 -0.3027 3.7703 3.4157 H 0 0 0 0 0 0 -1.8151 5.4803 3.1566 H 0 0 0 0 0 0 -1.8867 0.7401 0.6955 H 0 0 0 0 0 0 -0.0746 0.6744 -1.5159 H 0 0 0 0 0 0 2.4598 1.8198 -1.8206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03147397 > 9_R_19_8_11_10 > 11_R_24_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_R_19_15_20_18 > 9.77915 > 8.23274e-05 > 1 > 9_R_19_8_11_10 > 11_R_24_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_R_19_15_20_18 > 9_R_19_8_11_10 > 11_R_24_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_R_19_15_20_18 > ZINC03147397-1311 $$$$ ZINC03147921 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.8946 1.9062 -1.0912 C 0 0 0 0 0 0 2.1738 0.7236 -0.8407 C 0 0 0 0 0 0 1.6815 0.4593 0.4479 C 0 0 0 0 0 0 1.9214 1.3779 1.4974 C 0 0 0 0 0 0 2.6273 2.5686 1.2391 C 0 0 0 0 0 0 3.1241 2.8422 -0.0560 C 0 0 0 0 0 0 3.8711 4.0867 -0.3224 N 0 3 0 0 0 0 4.2707 4.2969 -1.4649 O 0 0 0 0 0 0 4.0693 4.8610 0.6105 O 0 5 0 0 0 0 1.3860 1.0776 2.8273 C 0 0 0 0 0 0 0.3863 1.6681 3.3394 N 0 0 0 0 0 0 -0.3781 0.8859 4.3021 C 0 0 2 0 0 0 0.1903 0.7670 5.2272 H 0 0 0 0 0 0 -0.8232 -0.5206 3.7688 C 0 0 1 0 0 0 0.0342 -1.1929 3.7059 H 0 0 0 0 0 0 -1.8486 -1.1656 4.7260 C 0 0 2 0 0 0 -2.2577 -2.0672 4.2675 H 0 0 0 0 0 0 -2.9861 -0.1777 5.0734 C 0 0 2 0 0 0 -3.5415 0.0497 4.1602 H 0 0 0 0 0 0 -2.3917 1.0128 5.5965 O 0 0 0 0 0 0 -1.6477 1.6927 4.6336 C 0 0 1 0 0 0 -2.2477 1.8578 3.7335 H 0 0 0 0 0 0 -1.2469 2.9585 5.0863 O 0 0 0 0 0 0 -3.9816 -0.6971 6.1215 C 0 0 0 0 0 0 -5.0190 0.2550 6.2404 O 0 0 0 0 0 0 -1.2180 -1.5418 5.9388 O 0 0 0 0 0 0 -1.3478 -0.4512 2.4516 O 0 0 0 0 0 0 3.2620 2.0946 -2.0882 H 0 0 0 0 0 0 1.9843 0.0175 -1.6358 H 0 0 0 0 0 0 2.7834 3.2722 2.0423 H 0 0 0 0 0 0 1.8050 0.1781 3.2875 H 0 0 0 0 0 0 -0.5136 3.1696 4.5152 H 0 0 0 0 0 0 -4.4006 -1.6566 5.8166 H 0 0 0 0 0 0 -3.5001 -0.8401 7.0894 H 0 0 0 0 0 0 -4.5895 1.1017 6.2703 H 0 0 0 0 0 0 -1.0392 -0.7346 6.4021 H 0 0 0 0 0 0 -0.5981 -0.4223 1.8306 H 0 0 0 0 0 0 0.9462 -0.6789 0.6525 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 32 1 0 0 0 24 25 1 0 0 0 24 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 27 37 1 0 0 0 M CHG 3 7 1 9 -1 38 -1 M END > ZINC03147921 > 12_R_11_21_14_13 > 14_S_27_16_12_15 > 16_R_26_18_14_17 > 18_R_20_16_24_19 > 21_R_20_23_12_22 > 15.2155 > 0.000135585 > 1 > 12_R_11_21_14_13 > 14_S_27_16_12_15 > 16_R_26_18_14_17 > 18_R_20_16_24_19 > 21_R_20_23_12_22 > 12_R_11_21_14_13 > 14_S_27_16_12_15 > 16_R_26_18_14_17 > 18_R_20_16_24_19 > 21_R_20_23_12_22 > ZINC03147921-1312 $$$$ ZINC03148516 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 1.2923 6.1611 4.7085 C 0 0 0 0 0 0 0.8631 6.2799 3.3171 N 0 0 0 0 0 0 0.5865 5.2313 2.5007 C 0 0 0 0 0 0 0.7322 3.6220 2.9464 S 0 0 0 0 0 0 0.2674 5.6697 1.2449 N 0 0 0 0 0 0 -0.4894 6.9037 1.0055 C 0 0 0 0 0 0 0.1907 4.7674 0.1740 N 0 0 1 0 0 0 1.1156 5.0537 -0.9372 C 0 0 1 0 0 0 1.1427 6.1391 -1.0353 H 0 0 0 0 0 0 2.5343 4.4660 -0.7284 C 0 0 2 0 0 0 3.1204 4.7762 -1.5963 H 0 0 0 0 0 0 2.4590 2.9354 -0.6950 C 0 0 1 0 0 0 1.9141 2.5999 0.1885 H 0 0 0 0 0 0 1.7843 2.4029 -1.9652 C 0 0 1 0 0 0 1.5718 1.3409 -1.8329 H 0 0 0 0 0 0 0.4596 3.1511 -2.2720 C 0 0 1 0 0 0 -0.2782 2.8191 -1.5393 H 0 0 0 0 0 0 0.6259 4.5731 -2.1518 O 0 0 0 0 0 0 -0.0852 2.8451 -3.6778 C 0 0 0 0 0 0 -1.4821 3.0797 -3.7323 O 0 0 0 0 0 0 2.7347 2.4983 -3.0078 O 0 0 0 0 0 0 3.7962 2.4663 -0.6282 O 0 0 0 0 0 0 3.2135 4.9527 0.4163 O 0 0 0 0 0 0 1.4354 7.1484 5.1473 H 0 0 0 0 0 0 0.5459 5.6308 5.3021 H 0 0 0 0 0 0 2.2364 5.6185 4.7783 H 0 0 0 0 0 0 0.7883 7.2071 2.9319 H 0 0 0 0 0 0 -1.2529 7.0458 1.7722 H 0 0 0 0 0 0 0.1734 7.7690 1.0111 H 0 0 0 0 0 0 -1.0028 6.8822 0.0427 H 0 0 0 0 0 0 0.2989 3.8293 0.5612 H 0 0 0 0 0 0 0.0887 1.7973 -3.9267 H 0 0 0 0 0 0 0.4377 3.4403 -4.4277 H 0 0 0 0 0 0 -1.7611 3.0198 -4.6331 H 0 0 0 0 0 0 3.5602 2.3317 -2.5567 H 0 0 0 0 0 0 4.1874 2.9855 0.0678 H 0 0 0 0 0 0 3.2442 5.8951 0.3668 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC03148516 > 8_R_18_7_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > 39.1245 > 6.80118e-05 > 1 > 7_R_5_8_31 > 8_R_18_7_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > 7_R_5_8_31 > 8_R_18_7_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > ZINC03148516-1313 $$$$ ZINC03148519 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.3875 0.7700 0.0726 C 0 0 0 0 0 0 1.5323 0.1514 -0.4629 C 0 0 0 0 0 0 2.8020 0.5290 0.0163 C 0 0 0 0 0 0 2.8586 1.5428 0.9965 C 0 0 0 0 0 0 1.7640 2.1348 1.5169 N 0 0 0 0 0 0 0.5562 1.7538 1.0608 C 0 0 0 0 0 0 4.0383 -0.0983 -0.5526 C 0 0 0 0 0 0 4.0572 -0.5286 -1.7066 O 0 0 0 0 0 0 5.0916 -0.2140 0.2659 N 0 0 0 0 0 0 6.2857 -0.7699 -0.1963 N 0 0 2 0 0 0 7.4076 0.1752 -0.1578 C 0 0 1 0 0 0 8.2988 -0.4316 0.0127 H 0 0 0 0 0 0 7.4926 0.9944 -1.4635 C 0 0 1 0 0 0 6.5531 0.9209 -2.0166 H 0 0 0 0 0 0 7.7110 2.4027 -0.9341 C 0 0 2 0 0 0 8.7643 2.5775 -0.7048 H 0 0 0 0 0 0 6.8958 2.3725 0.3557 C 0 0 1 0 0 0 5.8322 2.3925 0.1129 H 0 0 0 0 0 0 7.2678 1.0995 0.8825 O 0 0 0 0 0 0 7.2373 3.4747 1.3651 C 0 0 0 0 0 0 6.2469 3.4993 2.3780 O 0 0 0 0 0 0 7.2475 3.3343 -1.8876 O 0 0 0 0 0 0 8.5994 0.6525 -2.2724 O 0 0 0 0 0 0 -0.6004 0.4996 -0.2694 H 0 0 0 0 0 0 1.4330 -0.6052 -1.2284 H 0 0 0 0 0 0 3.8040 1.8907 1.3870 H 0 0 0 0 0 0 -0.3002 2.2493 1.4939 H 0 0 0 0 0 0 5.0910 0.1636 1.2045 H 0 0 0 0 0 0 6.1111 -1.1582 -1.1244 H 0 0 0 0 0 0 8.2280 3.3227 1.7951 H 0 0 0 0 0 0 7.2415 4.4438 0.8636 H 0 0 0 0 0 0 6.4493 4.1935 2.9871 H 0 0 0 0 0 0 7.7041 3.1367 -2.6945 H 0 0 0 0 0 0 8.4451 -0.2067 -2.6373 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC03148519 > 11_R_19_10_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 2.21422 > 0.000107905 > 1 > 10_S_9_11_29 > 11_R_19_10_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 10_S_9_11_29 > 11_R_19_10_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC03148519-1314 $$$$ ZINC03155337 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 4.0620 -3.6559 -5.0456 C 0 0 0 0 0 0 3.6648 -2.6695 -3.9622 C 0 0 0 0 0 0 2.6541 -1.7225 -4.2248 C 0 0 0 0 0 0 2.2666 -0.7975 -3.2377 C 0 0 0 0 0 0 2.8868 -0.8064 -1.9683 C 0 0 0 0 0 0 3.8997 -1.7528 -1.7099 C 0 0 0 0 0 0 4.2929 -2.6841 -2.6948 C 0 0 0 0 0 0 5.3859 -3.6892 -2.3768 C 0 0 0 0 0 0 2.5527 0.0555 -0.9857 N 0 0 0 0 0 0 1.6274 1.1586 -1.1544 C 0 0 1 0 0 0 0.7071 0.7995 -1.6208 H 0 0 0 0 0 0 1.3246 1.7968 0.1992 C 0 0 1 0 0 0 2.2407 1.8685 0.7895 H 0 0 0 0 0 0 0.8571 3.1838 -0.2100 C 0 0 1 0 0 0 1.0530 3.9244 0.5669 H 0 0 0 0 0 0 1.6451 3.4418 -1.5042 C 0 0 2 0 0 0 0.9836 3.8403 -2.2748 H 0 0 0 0 0 0 2.1409 2.1748 -1.9452 O 0 0 0 0 0 0 2.8382 4.4057 -1.3280 C 0 0 2 0 0 0 2.4501 5.4032 -1.1146 H 0 0 0 0 0 0 3.7697 4.4858 -2.5466 C 0 0 0 0 0 0 4.9044 5.2649 -2.1879 O 0 0 0 0 0 0 3.6696 4.0420 -0.2456 O 0 0 0 0 0 0 -0.5381 3.1049 -0.4359 O 0 0 0 0 0 0 0.2981 1.0949 0.8830 O 0 0 0 0 0 0 3.8973 -4.6796 -4.7092 H 0 0 0 0 0 0 3.4791 -3.5055 -5.9546 H 0 0 0 0 0 0 5.1152 -3.5387 -5.3013 H 0 0 0 0 0 0 2.1677 -1.6956 -5.1888 H 0 0 0 0 0 0 1.4971 -0.0807 -3.4808 H 0 0 0 0 0 0 4.3818 -1.7716 -0.7437 H 0 0 0 0 0 0 5.0066 -4.7071 -2.4684 H 0 0 0 0 0 0 6.2260 -3.5686 -3.0609 H 0 0 0 0 0 0 5.7620 -3.5635 -1.3613 H 0 0 0 0 0 0 3.2397 0.1817 -0.2571 H 0 0 0 0 0 0 4.1019 3.4914 -2.8516 H 0 0 0 0 0 0 3.2528 4.9307 -3.3982 H 0 0 0 0 0 0 5.4805 5.3167 -2.9378 H 0 0 0 0 0 0 4.4929 4.4716 -0.4674 H 0 0 0 0 0 0 -0.7884 2.3682 0.1204 H 0 0 0 0 0 0 0.5544 0.1822 0.8765 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03155337 > 10_R_18_9_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_R_18_14_19_17 > 19_S_23_16_21_20 > 16.0473 > 7.40941e-05 > 1 > 10_R_18_9_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_R_18_14_19_17 > 19_S_23_16_21_20 > 10_R_18_9_12_11 > 12_R_25_10_14_13 > 14_R_24_12_16_15 > 16_R_18_14_19_17 > 19_S_23_16_21_20 > ZINC03155337-1315 $$$$ ZINC03156073 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 -6.8777 -4.3675 -1.3597 C 0 0 0 0 0 0 -6.2500 -2.9947 -1.4870 C 0 0 0 0 0 0 -6.9119 -1.8649 -0.9602 C 0 0 0 0 0 0 -6.3295 -0.5873 -1.0786 C 0 0 0 0 0 0 -5.0858 -0.4453 -1.7241 C 0 0 0 0 0 0 -4.4227 -1.5680 -2.2588 C 0 0 0 0 0 0 -5.0074 -2.8445 -2.1393 C 0 0 0 0 0 0 -4.3321 1.1762 -1.8326 S 0 0 0 0 0 0 -5.3851 2.1896 -1.9906 O 0 0 0 0 0 0 -3.1785 1.1279 -2.7432 O 0 0 0 0 0 0 -3.7689 1.3156 -0.2481 O 0 0 0 0 0 0 -2.5449 0.6449 0.0252 C 0 0 1 0 0 0 -2.4309 -0.2062 -0.6482 H 0 0 0 0 0 0 -1.3884 1.6056 -0.3038 C 0 0 0 0 0 0 -0.2520 1.1866 -0.4831 O 0 0 0 0 0 0 -1.6622 2.9028 -0.3933 N 0 0 0 0 0 0 -2.5683 0.0980 1.4888 C 0 0 0 0 0 0 -2.7822 1.2409 2.5087 C 0 0 0 0 0 0 -3.7454 -0.8997 1.6066 C 0 0 0 0 0 0 -1.2406 -0.6410 1.8158 C 0 0 0 0 0 0 -1.2911 -1.2655 3.0855 O 0 0 0 0 0 0 -7.5228 -4.5674 -2.2157 H 0 0 0 0 0 0 -6.1135 -5.1442 -1.3168 H 0 0 0 0 0 0 -7.4787 -4.4390 -0.4526 H 0 0 0 0 0 0 -7.8662 -1.9734 -0.4642 H 0 0 0 0 0 0 -6.8252 0.2850 -0.6761 H 0 0 0 0 0 0 -3.4704 -1.4450 -2.7556 H 0 0 0 0 0 0 -4.4991 -3.7056 -2.5499 H 0 0 0 0 0 0 -2.6033 3.2268 -0.2338 H 0 0 0 0 0 0 -0.9172 3.5329 -0.6426 H 0 0 0 0 0 0 -3.6975 1.7969 2.3064 H 0 0 0 0 0 0 -2.8606 0.8525 3.5248 H 0 0 0 0 0 0 -1.9540 1.9498 2.5024 H 0 0 0 0 0 0 -3.6327 -1.7358 0.9158 H 0 0 0 0 0 0 -3.8201 -1.3189 2.6106 H 0 0 0 0 0 0 -4.7027 -0.4235 1.3971 H 0 0 0 0 0 0 -1.0242 -1.3978 1.0598 H 0 0 0 0 0 0 -0.3944 0.0475 1.8233 H 0 0 0 0 0 0 -0.4481 -1.6549 3.2651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03156073 > 12_R_11_14_17_13 > -42.0935 > 8.16132e-05 > 1 > 12_R_11_14_17_13 > 12_R_11_14_17_13 > ZINC03156073-1316 $$$$ ZINC03156411 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -1.1495 2.0824 -0.0177 C 0 0 0 0 0 0 -1.4719 1.7940 1.4615 C 0 0 0 0 0 0 -0.2212 1.4571 2.2977 C 0 0 0 0 0 0 -2.6447 0.7920 1.6559 C 0 0 0 0 0 0 -2.5434 -0.5820 1.2520 C 0 0 0 0 0 0 -3.6457 -1.4643 1.4460 C 0 0 0 0 0 0 -4.9275 0.2874 2.3836 C 0 0 0 0 0 0 -3.8773 1.2245 2.2386 C 0 0 0 0 0 0 -4.1035 2.6062 2.6566 C 0 0 0 0 0 0 -4.2766 3.7011 2.9834 N 0 0 0 0 0 0 -6.5451 0.6656 2.9816 S 0 0 0 0 0 0 -7.5549 0.8804 1.4821 C 0 0 0 0 0 0 -6.8605 1.7419 0.4262 C 0 0 0 0 0 0 -5.8979 1.3012 -0.1959 O 0 0 0 0 0 0 -7.2805 2.9881 0.2537 N 0 0 0 0 0 0 -3.6463 -2.7681 1.0962 N 0 0 0 0 0 0 -1.3335 -1.1181 0.6350 C 0 0 0 0 0 0 -0.3839 -1.5567 0.1468 N 0 0 0 0 0 0 -0.7338 1.2299 -0.5516 H 0 0 0 0 0 0 -0.4146 2.8849 -0.1000 H 0 0 0 0 0 0 -2.0387 2.4114 -0.5575 H 0 0 0 0 0 0 -1.7503 2.7743 1.8410 H 0 0 0 0 0 0 0.5134 2.2608 2.2249 H 0 0 0 0 0 0 -0.4689 1.3518 3.3548 H 0 0 0 0 0 0 0.2891 0.5489 1.9829 H 0 0 0 0 0 0 -7.7533 -0.0998 1.0481 H 0 0 0 0 0 0 -8.5215 1.3040 1.7567 H 0 0 0 0 0 0 -8.0444 3.3622 0.7975 H 0 0 0 0 0 0 -6.8221 3.5646 -0.4364 H 0 0 0 0 0 0 -4.4470 -3.3746 1.2051 H 0 0 0 0 0 0 -2.8497 -3.1992 0.6393 H 0 0 0 0 0 0 -4.7748 -0.9948 2.0095 N 0 3 0 0 0 0 -5.5871 -1.5974 2.1514 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 16 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 32 2 0 0 0 8 9 1 0 0 0 9 10 3 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 3 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC03156411 > -4.74676 > 5.31519e-05 > 1 > ZINC03156411-1317 $$$$ ZINC03156709 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.4348 0.7918 -0.0166 C 0 0 0 0 0 0 1.3077 1.8346 -0.0035 C 0 0 0 0 0 0 -0.0073 1.2188 0.0009 N 0 0 0 0 0 0 -1.2770 1.7540 0.0121 C 0 0 0 0 0 0 -2.4275 1.1115 0.0152 N 0 0 0 0 0 0 -3.2799 2.1794 0.0271 C 0 0 0 0 0 0 -2.7229 3.3906 0.0311 N 0 0 0 0 0 0 -1.3494 3.1042 0.0209 O 0 0 0 0 0 0 -4.7564 2.0018 0.0351 C 0 0 0 0 0 0 -5.6088 3.0698 0.0469 N 0 0 0 0 0 0 -6.7593 2.4272 0.0500 C 0 0 0 0 0 0 -6.6868 1.0771 0.0412 O 0 0 0 0 0 0 -5.3134 0.7907 0.0310 N 0 0 0 0 0 0 -8.0289 2.9624 0.0610 N 0 0 0 0 0 0 -9.3440 2.3467 0.0652 C 0 0 0 0 0 0 -10.4711 3.3895 0.0782 C 0 0 0 0 0 0 -11.8635 2.7445 0.0825 C 0 0 0 0 0 0 -12.8450 3.7600 0.0944 O 0 0 0 0 0 0 3.8273 1.4368 -0.0213 C 0 0 0 0 0 0 4.8087 0.4213 -0.0333 O 0 0 0 0 0 0 2.3454 0.1415 0.8550 H 0 0 0 0 0 0 2.3346 0.1519 -0.8948 H 0 0 0 0 0 0 1.3860 2.4849 -0.8762 H 0 0 0 0 0 0 1.3968 2.4745 0.8758 H 0 0 0 0 0 0 -0.0143 0.2104 -0.0053 H 0 0 0 0 0 0 -8.0220 3.9709 0.0672 H 0 0 0 0 0 0 -9.4329 1.7068 -0.8142 H 0 0 0 0 0 0 -9.4224 1.6963 0.9378 H 0 0 0 0 0 0 -10.3711 4.0293 0.9564 H 0 0 0 0 0 0 -10.3814 4.0398 -0.7934 H 0 0 0 0 0 0 -11.9998 2.1185 -0.8007 H 0 0 0 0 0 0 -11.9893 2.1079 0.9597 H 0 0 0 0 0 0 -13.7041 3.3630 0.0971 H 0 0 0 0 0 0 3.9529 2.0733 -0.8985 H 0 0 0 0 0 0 3.9637 2.0629 0.8618 H 0 0 0 0 0 0 5.6678 0.8183 -0.0362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03156709 > -6.29096 > 0.000129553 > 1 > ZINC03156709-1318 $$$$ ZINC03157501 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.8134 6.3515 -3.9618 C 0 0 0 0 0 0 1.0424 5.7212 -2.8204 C 0 0 0 0 0 0 -0.1646 5.0354 -3.0766 C 0 0 0 0 0 0 -0.8823 4.4495 -2.0146 C 0 0 0 0 0 0 -0.3893 4.5523 -0.6998 C 0 0 0 0 0 0 0.8104 5.2410 -0.4357 C 0 0 0 0 0 0 1.5275 5.8254 -1.4988 C 0 0 0 0 0 0 -1.3051 3.7925 0.6405 S 0 0 0 0 0 0 -2.7438 3.9731 0.3906 O 0 0 0 0 0 0 -0.7163 4.1607 1.9379 O 0 0 0 0 0 0 -1.0411 2.0995 0.4425 N 0 0 0 0 0 0 0.1142 1.4166 0.1432 C 0 0 0 0 0 0 1.2651 2.0789 0.0991 N 0 0 0 0 0 0 2.2798 1.2935 -0.1958 C 0 0 0 0 0 0 2.2763 -0.0042 -0.4291 N 0 0 0 0 0 0 1.0581 -0.5020 -0.3514 C 0 0 0 0 0 0 -0.0717 0.1180 -0.0702 N 0 0 0 0 0 0 0.9511 -1.8375 -0.5905 N 0 0 0 0 0 0 3.4936 1.9042 -0.2667 N 0 0 0 0 0 0 1.4952 7.3843 -4.1060 H 0 0 0 0 0 0 2.8846 6.3474 -3.7573 H 0 0 0 0 0 0 1.6481 5.8079 -4.8924 H 0 0 0 0 0 0 -0.5450 4.9573 -4.0851 H 0 0 0 0 0 0 -1.8090 3.9251 -2.1969 H 0 0 0 0 0 0 1.1751 5.3051 0.5792 H 0 0 0 0 0 0 2.4493 6.3508 -1.2945 H 0 0 0 0 0 0 -1.8636 1.5261 0.4736 H 0 0 0 0 0 0 0.0904 -2.2915 -0.3333 H 0 0 0 0 0 0 1.8027 -2.3742 -0.6075 H 0 0 0 0 0 0 4.3064 1.3105 -0.2686 H 0 0 0 0 0 0 3.5661 2.8283 0.1256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC03157501 > -223.963 > 9.60783e-05 > 1 > ZINC03157501-1319 $$$$ ZINC03158777 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.2148 1.6528 -0.0635 C 0 0 0 0 0 0 2.2741 0.5571 0.0846 C 0 0 0 0 0 0 1.9469 -0.5020 -0.8002 O 0 0 0 0 0 0 -0.1013 1.0630 0.0879 N 0 0 0 0 0 0 -1.2829 1.7020 0.0685 C 0 0 0 0 0 0 -2.4981 0.9696 -0.0348 C 0 0 0 0 0 0 -3.6970 1.5893 -0.0899 N 0 0 0 0 0 0 -3.6787 2.9422 -0.0230 C 0 0 0 0 0 0 -2.4781 3.6656 0.0960 C 0 0 0 0 0 0 -1.2720 3.0506 0.1433 N 0 0 0 0 0 0 -2.7245 4.9752 0.1469 N 0 0 0 0 0 0 -4.1280 5.0430 0.0540 O 0 0 0 0 0 0 -4.7229 3.7710 -0.0524 N 0 0 0 0 0 0 -2.4835 -0.3732 -0.0739 N 0 0 0 0 0 0 -3.6174 -1.2650 0.0746 C 0 0 0 0 0 0 -3.1429 -2.7106 -0.0987 C 0 0 0 0 0 0 -2.0455 -2.9273 0.7733 O 0 0 0 0 0 0 1.2860 2.1213 -1.0465 H 0 0 0 0 0 0 1.3664 2.4363 0.6808 H 0 0 0 0 0 0 3.2653 0.9499 -0.1472 H 0 0 0 0 0 0 2.3015 0.1831 1.1096 H 0 0 0 0 0 0 2.6226 -1.1615 -0.7444 H 0 0 0 0 0 0 -0.1081 0.1047 -0.2419 H 0 0 0 0 0 0 -1.6296 -0.8185 0.2419 H 0 0 0 0 0 0 -4.0563 -1.1240 1.0637 H 0 0 0 0 0 0 -4.3877 -1.0234 -0.6595 H 0 0 0 0 0 0 -3.9503 -3.4079 0.1302 H 0 0 0 0 0 0 -2.8339 -2.8942 -1.1293 H 0 0 0 0 0 0 -1.7774 -3.8316 0.7021 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC03158777 > -4.59759 > 9.41074e-05 > 1 > ZINC03158777-1320 $$$$ ZINC03158778 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.2193 1.1325 -0.1702 C 0 0 0 0 0 0 -1.0109 1.3781 1.0144 N 0 0 0 0 0 0 -1.8673 0.5051 1.6256 C 0 0 0 0 0 0 -2.0154 -0.7057 1.1197 N 0 0 0 0 0 0 -2.8529 -1.5317 1.7592 C 0 0 0 0 0 0 -3.1902 -2.7921 1.4683 N 0 0 0 0 0 0 -4.0835 -3.2197 2.4389 N 0 0 0 0 0 0 -4.2583 -2.2286 3.3132 C 0 0 0 0 0 0 -3.5399 -1.1314 2.9098 N 0 0 0 0 0 0 -3.3584 0.1488 3.3365 C 0 0 0 0 0 0 -2.5358 0.9549 2.7332 N 0 0 0 0 0 0 -4.0539 0.6365 4.3920 N 0 0 0 0 0 0 -3.9820 1.9737 4.9384 C 0 0 0 0 0 0 -4.7134 2.1066 6.1323 O 0 0 0 0 0 0 -5.0362 -2.3043 4.4672 N 0 0 0 0 0 0 -5.8739 -3.3665 4.9656 C 0 0 0 0 0 0 -6.7470 -2.9233 5.9711 O 0 0 0 0 0 0 0.5749 2.2357 -0.5448 O 0 0 0 0 0 0 -0.8857 0.8684 -0.9934 H 0 0 0 0 0 0 0.4229 0.2679 0.0077 H 0 0 0 0 0 0 -0.9381 2.2928 1.4295 H 0 0 0 0 0 0 -4.8731 0.1197 4.6771 H 0 0 0 0 0 0 -2.9365 2.2199 5.1338 H 0 0 0 0 0 0 -4.3476 2.6915 4.2017 H 0 0 0 0 0 0 -4.4203 2.8844 6.5870 H 0 0 0 0 0 0 -4.8652 -1.6195 5.1885 H 0 0 0 0 0 0 -6.4566 -3.7717 4.1360 H 0 0 0 0 0 0 -5.2521 -4.1785 5.3471 H 0 0 0 0 0 0 -7.4939 -3.5049 6.0017 H 0 0 0 0 0 0 1.0843 1.9976 -1.3073 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03158778 > -80.8895 > 0.000114707 > 1 > ZINC03158778-1321 $$$$ ZINC03158940 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 2.8440 4.7902 -0.1381 C 0 0 0 0 0 0 3.0137 3.2715 -0.3054 C 0 0 0 0 0 0 4.1763 2.5933 0.1749 C 0 0 0 0 0 0 4.2926 1.1840 -0.0013 C 0 0 0 0 0 0 2.1698 1.1101 -1.0545 C 0 0 0 0 0 0 1.9860 2.5071 -0.9259 C 0 0 0 0 0 0 0.7472 3.1319 -1.3827 C 0 0 0 0 0 0 -0.2311 3.6322 -1.7402 N 0 0 0 0 0 0 0.9695 -0.0069 -1.7066 S 0 0 0 0 0 0 0.1545 -0.7188 -0.2427 C 0 0 0 0 0 0 -0.2061 0.3405 0.7999 C 0 0 0 0 0 0 0.6755 0.8813 1.4619 O 0 0 0 0 0 0 -1.4766 0.7024 0.9176 N 0 0 0 0 0 0 5.3477 0.4540 0.4164 N 0 0 0 0 0 0 5.2427 3.3237 0.8547 C 0 0 0 0 0 0 6.0914 3.8912 1.3922 N 0 0 0 0 0 0 2.4084 5.2452 -1.0289 H 0 0 0 0 0 0 2.1820 5.0031 0.7026 H 0 0 0 0 0 0 3.7769 5.3267 0.0320 H 0 0 0 0 0 0 -0.7302 -1.2735 -0.5571 H 0 0 0 0 0 0 0.8292 -1.4395 0.2201 H 0 0 0 0 0 0 -2.1941 0.2864 0.3420 H 0 0 0 0 0 0 -1.7205 1.4060 1.5988 H 0 0 0 0 0 0 5.4027 -0.5505 0.3217 H 0 0 0 0 0 0 6.1245 0.8736 0.9158 H 0 0 0 0 0 0 3.2963 0.5139 -0.6173 N 0 3 0 0 0 0 3.3415 -0.4978 -0.7497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 15 1 0 0 0 4 14 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 26 2 0 0 0 6 7 1 0 0 0 7 8 3 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 3 0 0 0 26 27 1 0 0 0 M CHG 1 26 1 M END > ZINC03158940 > -3.47475 > 0.000130584 > 1 > ZINC03158940-1322 $$$$ ZINC03159915 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.3158 1.8030 -0.2852 C 0 0 0 0 0 0 2.3363 0.7971 0.2541 C 0 0 0 0 0 0 2.1275 -0.4382 -0.4082 O 0 0 0 0 0 0 -0.0093 1.2289 -0.1979 N 0 0 0 0 0 0 -1.2774 1.7571 -0.1856 C 0 0 0 0 0 0 -2.4285 1.1143 -0.1827 N 0 0 0 0 0 0 -3.2813 2.1814 -0.1702 C 0 0 0 0 0 0 -2.7253 3.3931 -0.1623 N 0 0 0 0 0 0 -1.3517 3.1075 -0.1737 O 0 0 0 0 0 0 -4.7576 2.0023 -0.1630 C 0 0 0 0 0 0 -5.6104 3.0694 -0.1514 N 0 0 0 0 0 0 -6.7615 2.4265 -0.1497 C 0 0 0 0 0 0 -6.6872 1.0762 -0.1565 O 0 0 0 0 0 0 -5.3136 0.7905 -0.1646 N 0 0 0 0 0 0 -8.0296 2.9548 -0.1404 N 0 0 0 0 0 0 -9.3557 2.3818 -0.2201 C 0 0 0 0 0 0 -10.3699 3.3804 0.3441 C 0 0 0 0 0 0 -10.1686 4.6244 -0.3041 O 0 0 0 0 0 0 1.5282 2.0417 -1.3282 H 0 0 0 0 0 0 1.3584 2.7373 0.2768 H 0 0 0 0 0 0 3.3535 1.1518 0.0797 H 0 0 0 0 0 0 2.2165 0.6613 1.3304 H 0 0 0 0 0 0 2.7813 -1.0564 -0.1154 H 0 0 0 0 0 0 0.0380 0.2205 -0.2799 H 0 0 0 0 0 0 -8.0778 3.9642 -0.2085 H 0 0 0 0 0 0 -9.5800 2.1569 -1.2637 H 0 0 0 0 0 0 -9.3919 1.4402 0.3299 H 0 0 0 0 0 0 -11.3890 3.0280 0.1767 H 0 0 0 0 0 0 -10.2378 3.5019 1.4207 H 0 0 0 0 0 0 -10.8189 5.2386 0.0044 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03159915 > -40.4436 > 0.000143273 > 1 > ZINC03159915-1323 $$$$ ZINC03160910 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -5.7521 -1.6724 -0.4655 C 0 0 0 0 0 0 -4.7695 -0.5699 -0.2377 C 0 0 0 0 0 0 -5.0176 0.7814 -0.1511 C 0 0 0 0 0 0 -3.8239 1.5365 0.0711 C 0 0 0 0 0 0 -2.6921 0.7695 0.1485 C 0 0 0 0 0 0 -3.0721 -0.9251 -0.0375 S 0 0 0 0 0 0 -1.2904 1.1723 0.3891 C 0 0 0 0 0 0 -1.0361 2.2965 0.8199 O 0 0 0 0 0 0 -0.3293 0.2902 0.0807 N 0 0 0 0 0 0 1.0128 0.6095 0.2743 N 0 0 0 0 0 0 -6.3847 1.4100 -0.2720 C 0 0 0 0 0 0 -7.1309 1.5080 1.0672 C 0 0 0 0 0 0 -8.1892 2.1325 1.1250 O 0 0 0 0 0 0 -6.6096 0.8949 2.1406 N 0 0 0 0 0 0 -7.2616 0.9359 3.3712 N 0 0 0 0 0 0 -6.1927 -1.5994 -1.4601 H 0 0 0 0 0 0 -5.2761 -2.6501 -0.3841 H 0 0 0 0 0 0 -6.5601 -1.6355 0.2657 H 0 0 0 0 0 0 -3.8226 2.6133 0.1705 H 0 0 0 0 0 0 -0.5660 -0.6228 -0.2801 H 0 0 0 0 0 0 1.3698 1.0567 -0.5681 H 0 0 0 0 0 0 1.0560 1.3093 1.0165 H 0 0 0 0 0 0 -6.3046 2.4159 -0.6850 H 0 0 0 0 0 0 -7.0099 0.8507 -0.9680 H 0 0 0 0 0 0 -5.7406 0.3829 2.0584 H 0 0 0 0 0 0 -6.8739 1.6960 3.9273 H 0 0 0 0 0 0 -8.2395 1.1690 3.1913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 M END > ZINC03160910 > 9.30455 > 9.89441e-05 > 1 > ZINC03160910-1324 $$$$ ZINC03161082 3D Structure written by MMmdl. 41 40 0 0 1 0 999 V2000 -7.1150 -0.3476 -4.9385 C 0 0 0 0 0 0 -6.3310 0.2471 -3.7584 C 0 0 0 0 0 0 -5.2240 -0.7233 -3.3172 C 0 0 0 0 0 0 -5.6039 1.8961 -4.2278 P 0 0 0 0 0 0 -4.5994 1.8008 -5.3261 O 0 0 0 0 0 0 -4.8963 2.6014 -2.6746 C 0 0 0 0 0 0 -3.4005 2.9320 -2.8670 C 0 0 0 0 0 0 -2.5400 1.6523 -2.8384 C 0 0 0 0 0 0 -2.2048 1.1180 -1.7798 O 0 0 0 0 0 0 -2.1906 1.1392 -4.0254 N 0 0 0 0 0 0 -1.3867 0.0040 -4.0969 N 0 0 0 0 0 0 -2.8631 3.9069 -1.7995 C 0 0 0 0 0 0 -3.6117 4.3435 -0.9213 O 0 0 0 0 0 0 -1.5885 4.3214 -1.8983 N 0 0 0 0 0 0 -1.0731 5.2320 -0.9793 N 0 0 0 0 0 0 -7.0409 3.0017 -4.6612 C 0 0 0 0 0 0 -8.1077 3.0856 -3.5557 C 0 0 0 0 0 0 -6.5319 4.3918 -5.0717 C 0 0 0 0 0 0 -6.4783 -0.4485 -5.8188 H 0 0 0 0 0 0 -7.5086 -1.3347 -4.6956 H 0 0 0 0 0 0 -7.9620 0.2800 -5.2131 H 0 0 0 0 0 0 -7.0073 0.4029 -2.9184 H 0 0 0 0 0 0 -4.6982 -0.3609 -2.4343 H 0 0 0 0 0 0 -5.6321 -1.7030 -3.0686 H 0 0 0 0 0 0 -4.4860 -0.8608 -4.1084 H 0 0 0 0 0 0 -5.0415 1.9013 -1.8519 H 0 0 0 0 0 0 -5.4564 3.4986 -2.4184 H 0 0 0 0 0 0 -3.2681 3.4374 -3.8245 H 0 0 0 0 0 0 -2.6581 1.4719 -4.8697 H 0 0 0 0 0 0 -1.0738 -0.2111 -3.1488 H 0 0 0 0 0 0 -1.9461 -0.7820 -4.4227 H 0 0 0 0 0 0 -0.9714 3.9593 -2.6120 H 0 0 0 0 0 0 -1.8663 5.7031 -0.5413 H 0 0 0 0 0 0 -0.5930 4.7191 -0.2416 H 0 0 0 0 0 0 -7.5031 2.5560 -5.5420 H 0 0 0 0 0 0 -8.5231 2.1052 -3.3251 H 0 0 0 0 0 0 -7.7122 3.5070 -2.6321 H 0 0 0 0 0 0 -8.9392 3.7168 -3.8700 H 0 0 0 0 0 0 -5.7910 4.3117 -5.8684 H 0 0 0 0 0 0 -7.3449 5.0168 -5.4413 H 0 0 0 0 0 0 -6.0630 4.9136 -4.2374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 M END > ZINC03161082 > -30.6396 > 8.77336e-05 > 1 > ZINC03161082-1325 $$$$ ZINC03162859 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 2.1154 0.4682 0.0185 C 0 0 0 0 0 0 0.5924 0.4830 0.0089 C 0 0 0 0 0 0 -0.0076 -0.5328 -0.3325 O 0 0 0 0 0 0 0.0225 1.6389 0.3854 N 0 0 0 0 0 0 -1.3290 2.0651 0.5134 C 0 0 0 0 0 0 -1.5175 3.3160 0.9250 N 0 0 0 0 0 0 -2.8797 3.4695 0.9627 N 0 0 0 0 0 0 -3.3880 2.2984 0.5709 C 0 0 0 0 0 0 -2.4619 1.3568 0.2685 N 0 0 0 0 0 0 -2.5607 0.0413 -0.1671 N 0 0 0 0 0 0 -1.6481 -0.4049 -0.3059 H 0 0 0 0 0 0 -3.7112 -0.6860 -0.4184 C 0 0 0 0 0 0 -3.5445 -1.9522 -0.8353 C 0 0 0 0 0 0 -5.0745 -0.2068 -0.2731 C 0 0 0 0 0 0 -5.4858 1.0077 0.1244 C 0 0 0 0 0 0 -4.7592 2.1149 0.4972 N 0 0 0 0 0 0 -5.2814 2.9347 0.7631 H 0 0 0 0 0 0 -6.7839 1.3172 0.2142 O 0 0 0 0 0 0 2.4891 -0.5058 -0.2998 H 0 0 0 0 0 0 2.5121 1.2208 -0.6631 H 0 0 0 0 0 0 2.4961 0.6643 1.0210 H 0 0 0 0 0 0 0.6713 2.3681 0.6326 H 0 0 0 0 0 0 -2.5596 -2.3788 -0.9669 H 0 0 0 0 0 0 -4.3846 -2.5953 -1.0558 H 0 0 0 0 0 0 -5.8537 -0.9165 -0.5150 H 0 0 0 0 0 0 -7.2831 0.5560 -0.0421 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 26 1 0 0 0 M END > ZINC03162859 > -25.9556 > 6.48745e-05 > 1 > ZINC03162859-1326 $$$$ ZINC03162900 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -1.1312 -2.1246 7.0503 C 0 0 0 0 0 0 -1.6562 -0.8553 6.4491 C 0 0 0 0 0 0 -0.9678 0.2440 5.8382 C 0 0 0 0 0 0 -1.8351 1.1631 5.4870 N 0 0 0 0 0 0 -3.0849 0.6562 5.8604 O 0 0 0 0 0 0 -2.9418 -0.6020 6.4577 N 0 0 0 0 0 0 0.4931 0.3747 5.6092 C 0 0 0 0 0 0 1.3412 -0.6694 5.5190 C 0 0 0 0 0 0 0.8915 1.7029 5.4998 N 0 0 0 0 0 0 2.0991 2.0001 4.8313 N 0 0 0 0 0 0 3.1613 2.4578 5.5343 C 0 0 0 0 0 0 3.7653 2.9239 7.4586 H 0 0 0 0 0 0 4.3044 2.7636 4.8800 N 0 0 0 0 0 0 5.5503 3.2551 5.3951 N 0 3 0 0 0 0 5.6205 3.4320 6.6047 O 0 0 0 0 0 0 6.4110 3.4401 4.5495 O 0 5 0 0 0 0 -0.2288 -1.9481 7.6348 H 0 0 0 0 0 0 -0.9056 -2.8624 6.2807 H 0 0 0 0 0 0 -1.8625 -2.5762 7.7222 H 0 0 0 0 0 0 2.4030 -0.5482 5.3699 H 0 0 0 0 0 0 0.9945 -1.6895 5.5874 H 0 0 0 0 0 0 0.1450 2.3752 5.3228 H 0 0 0 0 0 0 2.1361 1.8599 3.8263 H 0 0 0 0 0 0 4.3807 2.6645 3.8797 H 0 0 0 0 0 0 3.0120 2.5809 6.8661 N 0 3 0 0 0 0 2.1369 2.2941 7.2899 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 20 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 13 1 0 0 0 11 25 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 25 26 1 0 0 0 M CHG 3 14 1 16 -1 25 1 M END > ZINC03162900 > 19.1284 > 4.46263e-05 > 1 > ZINC03162900-1327 $$$$ ZINC03165289 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.2945 4.0319 -0.2067 C 0 0 0 0 0 0 1.1468 3.1778 -0.0802 N 0 0 0 0 0 0 -0.1630 3.6135 0.0136 C 0 0 0 0 0 0 -1.2186 2.7984 0.1267 C 0 0 0 0 0 0 -1.0502 1.3449 0.1618 C 0 0 0 0 0 0 -1.9335 0.4995 0.2749 O 0 0 0 0 0 0 0.2837 0.9427 0.0614 N 0 0 0 0 0 0 0.4620 -0.0486 0.0773 H 0 0 0 0 0 0 1.3897 1.7848 -0.0575 C 0 0 0 0 0 0 2.5172 1.3043 -0.1360 O 0 0 0 0 0 0 -2.3764 3.5496 0.2237 N 0 0 0 0 0 0 -1.9968 4.8860 0.1472 C 0 0 0 0 0 0 -2.8029 5.8939 0.1991 N 0 0 0 0 0 0 -2.1739 7.0667 -0.0385 N 0 0 0 0 0 0 -0.6161 4.9118 0.0134 N 0 0 0 0 0 0 -0.0358 5.7149 0.1901 H 0 0 0 0 0 0 -3.7642 3.0840 0.2790 C 0 0 0 0 0 0 -4.4999 3.1015 -1.0648 C 0 0 0 0 0 0 -4.9446 2.0621 -1.5498 O 0 0 0 0 0 0 -4.6354 4.2903 -1.6674 N 0 0 0 0 0 0 -5.3019 4.4034 -2.8868 N 0 0 0 0 0 0 2.9300 3.8523 0.6626 H 0 0 0 0 0 0 2.7997 3.7636 -1.1367 H 0 0 0 0 0 0 1.9601 5.0674 -0.2362 H 0 0 0 0 0 0 -1.4696 7.0311 -0.7676 H 0 0 0 0 0 0 -2.7807 7.8824 -0.0272 H 0 0 0 0 0 0 -3.8208 2.0805 0.6976 H 0 0 0 0 0 0 -4.3226 3.7100 0.9763 H 0 0 0 0 0 0 -4.2316 5.1175 -1.2348 H 0 0 0 0 0 0 -4.6259 4.3085 -3.6421 H 0 0 0 0 0 0 -5.9410 3.6107 -2.9606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 15 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC03165289 > -40.0058 > 6.22214e-05 > 1 > ZINC03165289-1328 $$$$ ZINC03185436 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 0.1035 3.7159 -0.0040 C 0 0 0 0 0 0 -0.4089 2.2849 -0.1276 C 0 0 0 0 0 0 -1.6025 2.1053 -0.3630 O 0 0 0 0 0 0 0.5177 1.3224 0.0369 N 0 0 0 0 0 0 0.4605 -0.0460 0.0030 C 0 0 0 0 0 0 1.6360 -0.6061 0.2226 N 0 0 0 0 0 0 1.6090 -1.9336 0.1953 C 0 0 0 0 0 0 0.5483 -2.6890 -0.0238 N 0 0 0 0 0 0 -0.5669 -1.9978 -0.2295 C 0 0 0 0 0 0 -0.6816 -0.6822 -0.2300 N 0 0 0 0 0 0 -1.7590 -2.6278 -0.4722 N 0 0 0 0 0 0 -2.1114 -3.9238 -0.5624 C 0 0 0 0 0 0 -1.3586 -4.8874 -0.4318 O 0 0 0 0 0 0 -3.5856 -4.1833 -0.8538 C 0 0 0 0 0 0 2.7440 -2.6720 0.4041 N 0 0 0 0 0 0 4.0230 -2.3385 0.6587 C 0 0 0 0 0 0 4.4638 -1.1952 0.7636 O 0 0 0 0 0 0 4.9848 -3.5099 0.8266 C 0 0 0 0 0 0 0.8664 3.9178 -0.7559 H 0 0 0 0 0 0 -0.7119 4.4252 -0.1510 H 0 0 0 0 0 0 0.5274 3.8889 0.9852 H 0 0 0 0 0 0 1.4500 1.6501 0.2239 H 0 0 0 0 0 0 -2.5063 -1.9683 -0.6068 H 0 0 0 0 0 0 -3.8738 -3.7386 -1.8063 H 0 0 0 0 0 0 -3.7788 -5.2553 -0.9092 H 0 0 0 0 0 0 -4.2129 -3.7675 -0.0652 H 0 0 0 0 0 0 2.5590 -3.6592 0.3517 H 0 0 0 0 0 0 5.0187 -4.1132 -0.0806 H 0 0 0 0 0 0 5.9933 -3.1472 1.0290 H 0 0 0 0 0 0 4.6796 -4.1421 1.6605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03185436 > -162.809 > 0.000136284 > 1 > ZINC03185436-1329 $$$$ ZINC03191330 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -7.9848 1.6489 -0.4259 C 0 0 0 0 0 0 -7.2346 0.4196 0.1309 C 0 0 1 0 0 0 -7.6394 0.2266 1.1255 H 0 0 0 0 0 0 -7.4660 -0.8711 -0.7078 C 0 0 2 0 0 0 -8.4982 -1.1985 -0.5800 H 0 0 0 0 0 0 -6.5479 -2.0181 -0.2540 C 0 0 0 0 0 0 -6.9346 -3.1818 -0.2743 O 0 0 0 0 0 0 -5.3070 -1.6950 0.1417 N 0 0 0 0 0 0 -4.8788 -0.3784 0.3263 C 0 0 0 0 0 0 -5.7413 0.6610 0.3472 C 0 0 0 0 0 0 -5.2684 1.9948 0.5489 C 0 0 0 0 0 0 -4.8189 3.0537 0.6874 N 0 0 0 0 0 0 -3.1332 -0.2578 0.5876 S 0 0 0 0 0 0 -2.5311 0.7424 -0.8100 C 0 0 0 0 0 0 -1.4722 1.7608 -0.3907 C 0 0 0 0 0 0 -0.2887 1.5710 -0.6391 O 0 0 0 0 0 0 -1.8684 2.8564 0.2491 N 0 0 0 0 0 0 -7.3043 -0.6385 -2.1535 C 0 0 0 0 0 0 -7.1745 -0.4427 -3.2872 N 0 0 0 0 0 0 -9.0422 1.4262 -0.5762 H 0 0 0 0 0 0 -7.9334 2.4971 0.2585 H 0 0 0 0 0 0 -7.5798 1.9753 -1.3854 H 0 0 0 0 0 0 -4.6644 -2.4442 0.3582 H 0 0 0 0 0 0 -3.3544 1.2616 -1.2995 H 0 0 0 0 0 0 -2.1050 0.0719 -1.5573 H 0 0 0 0 0 0 -2.8494 3.0338 0.4522 H 0 0 0 0 0 0 -1.1618 3.5191 0.5243 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 18 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 3 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 3 0 0 0 M END > ZINC03191330 > 2_S_10_4_1_3 > 4_S_6_18_2_5 > 2.94471 > 0.000125518 > 1 > 2_S_10_4_1_3 > 4_S_6_18_2_5 > 2_S_10_4_1_3 > 4_S_6_18_2_5 > ZINC03191330-1330 $$$$ ZINC03233341 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 5.0456 7.4249 -0.5880 C 0 0 0 0 0 0 4.8134 6.0296 -0.2603 N 0 0 0 0 0 0 3.5525 5.4766 -0.0205 C 0 0 0 0 0 0 3.3855 4.1519 0.3225 C 0 0 0 0 0 0 4.5757 3.2842 0.4263 C 0 0 0 0 0 0 4.5505 2.0985 0.7706 O 0 0 0 0 0 0 5.8121 3.8805 0.1150 N 0 0 0 0 0 0 5.9757 5.2269 -0.2406 C 0 0 0 0 0 0 7.0828 5.6943 -0.5189 O 0 0 0 0 0 0 6.9823 3.0236 0.1918 C 0 0 0 0 0 0 2.0064 3.5872 0.5560 C 0 0 0 0 0 0 1.0378 4.2885 0.8739 O 0 0 0 0 0 0 1.7575 2.0825 0.3746 C 0 0 0 0 0 0 0.0026 1.6673 0.1334 S 0 0 0 0 0 0 0.1418 -0.1215 -0.0856 C 0 0 0 0 0 0 -1.1170 -0.6902 -0.2829 N 0 0 0 0 0 0 -1.9305 -0.0981 -0.2817 H 0 0 0 0 0 0 -1.3250 -2.0079 -0.4778 C 0 0 0 0 0 0 -2.4596 -2.4472 -0.6471 O 0 0 0 0 0 0 -0.1110 -2.8254 -0.4673 C 0 0 0 0 0 0 1.0887 -2.2320 -0.2718 C 0 0 0 0 0 0 1.2110 -0.8574 -0.0791 N 0 0 0 0 0 0 2.3042 -2.8787 -0.2376 N 0 0 0 0 0 0 2.4778 6.3443 -0.1968 N 0 0 0 0 0 0 5.9390 7.7710 -0.0640 H 0 0 0 0 0 0 5.1671 7.4817 -1.6707 H 0 0 0 0 0 0 4.2117 8.0340 -0.2476 H 0 0 0 0 0 0 6.8023 2.1651 -0.4580 H 0 0 0 0 0 0 7.8833 3.5402 -0.1375 H 0 0 0 0 0 0 7.0872 2.7169 1.2338 H 0 0 0 0 0 0 2.1217 1.5482 1.2523 H 0 0 0 0 0 0 2.3178 1.7194 -0.4871 H 0 0 0 0 0 0 -0.1938 -3.8917 -0.6160 H 0 0 0 0 0 0 3.1576 -2.3717 -0.0498 H 0 0 0 0 0 0 2.3935 -3.8811 -0.3228 H 0 0 0 0 0 0 1.5591 6.0537 0.1346 H 0 0 0 0 0 0 2.6062 7.3407 -0.2875 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC03233341 > 7.04094 > 0.000148939 > 1 > ZINC03233341-1331 $$$$ ZINC03233341 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 5.0222 7.3406 -0.6645 C 0 0 0 0 0 0 4.7968 5.9545 -0.2950 N 0 0 0 0 0 0 3.5428 5.4107 -0.0029 C 0 0 0 0 0 0 3.3774 4.0808 0.3193 C 0 0 0 0 0 0 4.5606 3.1981 0.3561 C 0 0 0 0 0 0 4.5315 1.9985 0.6489 O 0 0 0 0 0 0 5.7989 3.8045 0.0691 N 0 0 0 0 0 0 5.9660 5.1658 -0.2211 C 0 0 0 0 0 0 7.0842 5.6560 -0.3995 O 0 0 0 0 0 0 6.9772 2.9575 0.1321 C 0 0 0 0 0 0 2.0052 3.5294 0.6093 C 0 0 0 0 0 0 1.0772 4.2302 1.0315 O 0 0 0 0 0 0 1.7166 2.0447 0.3588 C 0 0 0 0 0 0 -0.0517 1.6874 0.1099 S 0 0 0 0 0 0 -0.0087 -0.0765 -0.0979 C 0 0 0 0 0 0 -1.1874 -0.6631 -0.2390 N 0 0 0 0 0 0 -2.2932 -3.5552 -0.6583 H 0 0 0 0 0 0 -1.1808 -1.9897 -0.4005 C 0 0 0 0 0 0 -2.3761 -2.6242 -0.5482 O 0 0 0 0 0 0 0.0137 -2.7242 -0.4203 C 0 0 0 0 0 0 1.1880 -1.9826 -0.2628 C 0 0 0 0 0 0 1.1860 -0.6608 -0.1032 N 0 0 0 0 0 0 2.3862 -2.5664 -0.2655 N 0 0 0 0 0 0 2.4768 6.3045 -0.0592 N 0 0 0 0 0 0 5.3650 7.8582 0.2324 H 0 0 0 0 0 0 5.7677 7.3808 -1.4616 H 0 0 0 0 0 0 4.1065 7.7790 -1.0551 H 0 0 0 0 0 0 6.7589 2.0278 -0.3965 H 0 0 0 0 0 0 7.8289 3.4329 -0.3548 H 0 0 0 0 0 0 7.1821 2.7774 1.1882 H 0 0 0 0 0 0 2.0739 1.4640 1.2092 H 0 0 0 0 0 0 2.2602 1.7077 -0.5237 H 0 0 0 0 0 0 0.0326 -3.7945 -0.5509 H 0 0 0 0 0 0 3.2076 -2.0036 -0.1011 H 0 0 0 0 0 0 2.5097 -3.5644 -0.3156 H 0 0 0 0 0 0 1.5839 5.9967 0.3256 H 0 0 0 0 0 0 2.6330 7.2999 -0.0110 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC03233341 > -112.712 > 4.73076e-05 > 1 > ZINC03233341-1332 $$$$ ZINC03233341 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 5.1513 7.3918 -0.4449 C 0 0 0 0 0 0 4.8515 5.9899 -0.2131 N 0 0 0 0 0 0 3.5607 5.4872 -0.0294 C 0 0 0 0 0 0 3.3202 4.1534 0.2256 C 0 0 0 0 0 0 4.4666 3.2217 0.2897 C 0 0 0 0 0 0 4.3785 2.0132 0.5391 O 0 0 0 0 0 0 5.7370 3.7754 0.0443 N 0 0 0 0 0 0 5.9722 5.1305 -0.2291 C 0 0 0 0 0 0 7.1047 5.5549 -0.4711 O 0 0 0 0 0 0 6.8622 2.8572 0.0791 C 0 0 0 0 0 0 1.9084 3.6455 0.4075 C 0 0 0 0 0 0 0.9543 4.3829 0.6795 O 0 0 0 0 0 0 1.6164 2.1445 0.2495 C 0 0 0 0 0 0 -0.1456 1.7534 0.0216 S 0 0 0 0 0 0 -0.1643 -0.0605 -0.1831 C 0 0 0 0 0 0 -1.2360 -0.7393 -0.4577 N 0 0 0 0 0 0 1.9006 -0.1033 0.2285 H 0 0 0 0 0 0 -1.1662 -2.1305 -0.6027 C 0 0 0 0 0 0 -2.1611 -2.8043 -0.8624 O 0 0 0 0 0 0 0.1494 -2.7599 -0.4329 C 0 0 0 0 0 0 1.2380 -2.0160 -0.1452 C 0 0 0 0 0 0 1.0898 -0.6458 -0.0142 N 0 0 0 0 0 0 2.4600 -2.6421 0.0093 N 0 0 0 0 0 0 2.5371 6.4205 -0.1672 N 0 0 0 0 0 0 6.0835 7.6540 0.0596 H 0 0 0 0 0 0 5.2259 7.5268 -1.5247 H 0 0 0 0 0 0 4.3676 8.0119 -0.0151 H 0 0 0 0 0 0 6.6999 2.1185 -0.7075 H 0 0 0 0 0 0 7.8088 3.3709 -0.0861 H 0 0 0 0 0 0 6.8717 2.3914 1.0662 H 0 0 0 0 0 0 1.9732 1.6289 1.1409 H 0 0 0 0 0 0 2.1605 1.7671 -0.6162 H 0 0 0 0 0 0 0.2195 -3.8321 -0.5435 H 0 0 0 0 0 0 3.3216 -2.1617 0.2260 H 0 0 0 0 0 0 2.5482 -3.6454 -0.0865 H 0 0 0 0 0 0 1.5865 6.1563 0.0895 H 0 0 0 0 0 0 2.7085 7.4117 -0.2437 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC03233341 > 41.5649 > 0.000124786 > 1 > ZINC03233341-1333 $$$$ ZINC03235760 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -8.4030 8.7337 -1.4828 C 0 0 0 0 0 0 -8.2599 8.8909 -0.0505 N 0 0 0 0 0 0 -7.4749 8.2587 0.8309 C 0 0 0 0 0 0 -7.6766 8.7325 2.0530 N 0 0 0 0 0 0 -8.6426 9.7056 1.8789 N 0 0 0 0 0 0 -8.9932 9.8042 0.6295 N 0 0 0 0 0 0 -6.3456 6.9805 0.3777 S 0 0 0 0 0 0 -5.6684 6.6056 2.0341 C 0 0 0 0 0 0 -4.6117 5.5004 2.0661 C 0 0 0 0 0 0 -4.2184 5.0885 3.1539 O 0 0 0 0 0 0 -4.1861 5.0367 0.8778 N 0 0 0 0 0 0 -3.2225 4.0334 0.5894 C 0 0 0 0 0 0 -2.2098 3.6387 1.4956 C 0 0 0 0 0 0 -1.2727 2.6531 1.1285 C 0 0 0 0 0 0 -1.3327 2.0415 -0.1408 C 0 0 0 0 0 0 -2.3285 2.4535 -1.0550 C 0 0 0 0 0 0 -3.2639 3.4424 -0.6912 C 0 0 0 0 0 0 -0.3178 1.0023 -0.5156 C 0 0 0 0 0 0 0.8329 1.0316 -0.0977 O 0 0 0 0 0 0 -0.7565 0.0053 -1.2726 N 0 0 0 0 0 0 -8.7154 7.7140 -1.7077 H 0 0 0 0 0 0 -9.1495 9.4285 -1.8694 H 0 0 0 0 0 0 -7.4474 8.9317 -1.9681 H 0 0 0 0 0 0 -6.4841 6.3141 2.6970 H 0 0 0 0 0 0 -5.2247 7.5086 2.4550 H 0 0 0 0 0 0 -4.6696 5.4366 0.0876 H 0 0 0 0 0 0 -2.1236 4.0861 2.4748 H 0 0 0 0 0 0 -0.5000 2.3641 1.8275 H 0 0 0 0 0 0 -2.3718 2.0269 -2.0461 H 0 0 0 0 0 0 -4.0150 3.7423 -1.4072 H 0 0 0 0 0 0 -0.1052 -0.7250 -1.5087 H 0 0 0 0 0 0 -1.7259 -0.0326 -1.5359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03235760 > -34.3763 > 0.000111591 > 1 > ZINC03235760-1334 $$$$ ZINC03273519 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -4.8352 5.5435 1.9534 C 0 0 0 0 0 0 -5.5982 4.5476 1.1927 N 0 0 0 0 0 0 -6.2042 3.4793 1.9956 C 0 0 0 0 0 0 -5.0721 4.1669 -0.4105 S 0 0 0 0 0 0 -4.6855 5.4311 -1.0535 O 0 0 0 0 0 0 -6.0926 3.2943 -1.0086 O 0 0 0 0 0 0 -3.5908 3.1982 -0.1252 C 0 0 0 0 0 0 -3.6897 1.8058 0.0525 C 0 0 0 0 0 0 -2.5243 1.0470 0.2837 C 0 0 0 0 0 0 -1.2550 1.6716 0.3311 C 0 0 0 0 0 0 -1.1718 3.0752 0.1476 C 0 0 0 0 0 0 -2.3368 3.8359 -0.0809 C 0 0 0 0 0 0 -0.0432 0.8351 0.5749 C 0 0 0 0 0 0 -0.0899 -0.3631 0.8524 O 0 0 0 0 0 0 1.1015 1.5241 0.4487 O 0 0 0 0 0 0 2.3427 0.8658 0.6842 C 0 0 0 0 0 0 3.4938 1.8296 0.3900 C 0 0 0 0 0 0 4.6074 1.6440 0.8628 O 0 0 0 0 0 0 3.2546 2.8708 -0.4014 N 0 0 0 0 0 0 -5.4006 5.8857 2.8204 H 0 0 0 0 0 0 -3.8883 5.1226 2.2920 H 0 0 0 0 0 0 -4.6234 6.4136 1.3303 H 0 0 0 0 0 0 -5.4411 2.7852 2.3480 H 0 0 0 0 0 0 -6.7308 3.8923 2.8563 H 0 0 0 0 0 0 -6.9285 2.9225 1.3993 H 0 0 0 0 0 0 -4.6592 1.3302 0.0075 H 0 0 0 0 0 0 -2.6086 -0.0230 0.4191 H 0 0 0 0 0 0 -0.2201 3.5849 0.1842 H 0 0 0 0 0 0 -2.2794 4.9056 -0.2241 H 0 0 0 0 0 0 2.4072 0.5326 1.7217 H 0 0 0 0 0 0 2.4492 -0.0112 0.0429 H 0 0 0 0 0 0 2.3264 3.0018 -0.7704 H 0 0 0 0 0 0 4.0102 3.5055 -0.6028 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03273519 > -35.105 > 9.75254e-05 > 1 > ZINC03273519-1335 $$$$ ZINC03275836 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 0.1209 1.1251 -0.4780 C 0 0 0 0 0 0 -0.1161 -0.3024 -0.2621 N 0 0 2 0 0 0 -1.7205 -0.8127 0.0530 S 0 0 0 0 0 0 -1.6434 -2.2335 0.4149 O 0 0 0 0 0 0 -2.3083 0.1733 0.9709 O 0 0 0 0 0 0 -2.5217 -0.6625 -1.5427 C 0 0 0 0 0 0 -3.7729 -0.0258 -1.6396 C 0 0 0 0 0 0 -4.3891 0.1071 -2.8991 C 0 0 0 0 0 0 -3.7511 -0.3930 -4.0532 C 0 0 0 0 0 0 -2.4881 -1.0308 -3.9612 C 0 0 0 0 0 0 -1.8771 -1.1570 -2.6922 C 0 0 0 0 0 0 -1.7812 -1.5654 -5.1584 C 0 0 0 0 0 0 -0.6336 -2.0086 -5.1274 O 0 0 0 0 0 0 -2.5309 -1.5221 -6.2707 O 0 0 0 0 0 0 -1.9771 -1.9720 -7.5038 C 0 0 0 0 0 0 -3.0464 -1.9089 -8.5962 C 0 0 0 0 0 0 -2.7380 -1.9042 -9.7807 O 0 0 0 0 0 0 -4.3224 -1.8684 -8.2247 N 0 0 0 0 0 0 1.1701 1.3017 -0.7152 H 0 0 0 0 0 0 -0.4899 1.4921 -1.3034 H 0 0 0 0 0 0 -0.1350 1.6901 0.4198 H 0 0 0 0 0 0 0.4885 -0.6904 0.4603 H 0 0 0 0 0 0 -4.2493 0.3554 -0.7475 H 0 0 0 0 0 0 -5.3498 0.5959 -2.9789 H 0 0 0 0 0 0 -4.2408 -0.2706 -5.0086 H 0 0 0 0 0 0 -0.9131 -1.6351 -2.5839 H 0 0 0 0 0 0 -1.1297 -1.3472 -7.7924 H 0 0 0 0 0 0 -1.6224 -3.0012 -7.4218 H 0 0 0 0 0 0 -4.5443 -1.8664 -7.2419 H 0 0 0 0 0 0 -5.0309 -1.8317 -8.9393 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03275836 > -45.1649 > 6.03219e-05 > 1 > 2_R_3_1_22 > 2_R_3_1_22 > ZINC03275836-1336 $$$$ ZINC03281615 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -4.6460 3.4239 3.7760 C 0 0 0 0 0 0 -5.3249 2.0798 3.4518 C 0 0 0 0 0 0 -4.3630 1.0378 3.4707 O 0 0 0 0 0 0 -3.7863 3.8938 2.6860 N 0 0 0 0 0 0 -4.3589 4.8928 1.7752 C 0 0 0 0 0 0 -3.3389 5.9592 1.3318 C 0 0 0 0 0 0 -2.3933 5.4061 0.4306 O 0 0 0 0 0 0 -2.6573 3.2158 2.3950 C 0 0 0 0 0 0 -2.4538 2.3701 1.2700 C 0 0 0 0 0 0 -1.1951 1.7304 1.1162 C 0 0 0 0 0 0 -0.1897 1.9407 2.1029 C 0 0 0 0 0 0 -0.4647 2.7830 3.2147 C 0 0 0 0 0 0 0.4105 3.0347 4.2099 N 0 0 0 0 0 0 1.1081 1.2871 1.9792 C 0 0 0 0 0 0 2.1366 0.7748 1.8846 N 0 0 0 0 0 0 -0.9412 0.7892 -0.0676 C 0 0 0 0 0 0 -1.2827 -0.5940 0.2890 C 0 0 0 0 0 0 -1.5513 -1.6755 0.5845 N 0 0 0 0 0 0 -3.5195 2.1137 0.3047 C 0 0 0 0 0 0 -4.3551 1.9020 -0.4658 N 0 0 0 0 0 0 -4.0675 3.3320 4.6963 H 0 0 0 0 0 0 -5.4165 4.1664 3.9885 H 0 0 0 0 0 0 -6.0824 1.8625 4.2070 H 0 0 0 0 0 0 -5.8383 2.1126 2.4889 H 0 0 0 0 0 0 -4.8260 0.2100 3.4205 H 0 0 0 0 0 0 -4.8147 4.4166 0.9068 H 0 0 0 0 0 0 -5.1767 5.4098 2.2791 H 0 0 0 0 0 0 -3.8678 6.7636 0.8173 H 0 0 0 0 0 0 -2.8347 6.4109 2.1876 H 0 0 0 0 0 0 -2.0504 6.1135 -0.1012 H 0 0 0 0 0 0 1.3259 2.6001 4.2445 H 0 0 0 0 0 0 0.1788 3.5951 5.0180 H 0 0 0 0 0 0 0.0994 0.8072 -0.3904 H 0 0 0 0 0 0 -1.5170 1.0631 -0.9514 H 0 0 0 0 0 0 -1.6714 3.3763 3.3001 N 0 3 0 0 0 0 -1.9050 3.9914 4.0782 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 35 2 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 3 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 3 0 0 0 19 20 3 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03281615 > 11.0217 > 0.000125503 > 1 > ZINC03281615-1337 $$$$ ZINC03281617 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.6978 1.1929 -0.2700 C 0 0 0 0 0 0 -1.8061 1.7413 0.6445 C 0 0 0 0 0 0 -1.5681 3.1397 1.0230 N 0 0 0 0 0 0 -1.2571 4.0404 -0.0912 C 0 0 0 0 0 0 -0.1567 3.4701 -1.0081 C 0 0 0 0 0 0 -0.4855 2.1000 -1.3999 N 0 0 0 0 0 0 -0.7823 1.7714 -2.6708 C 0 0 0 0 0 0 -1.2746 0.6968 -3.0045 O 0 0 0 0 0 0 -1.7482 3.5798 2.2826 C 0 0 0 0 0 0 -0.9993 3.1624 3.4158 C 0 0 0 0 0 0 -1.3213 3.7079 4.6900 C 0 0 0 0 0 0 -2.3885 4.6479 4.7861 C 0 0 0 0 0 0 -3.1014 5.0233 3.6137 C 0 0 0 0 0 0 -4.1334 5.8930 3.5993 N 0 0 0 0 0 0 -2.7499 5.2179 6.0795 C 0 0 0 0 0 0 -3.0369 5.6730 7.0983 N 0 0 0 0 0 0 -0.5611 3.2632 5.9473 C 0 0 0 0 0 0 -1.2669 2.1576 6.6072 C 0 0 0 0 0 0 -1.8364 1.2933 7.1128 N 0 0 0 0 0 0 0.1000 2.2088 3.2857 C 0 0 0 0 0 0 0.9718 1.4575 3.1963 N 0 0 0 0 0 0 -0.9505 0.1807 -0.5933 H 0 0 0 0 0 0 0.2389 1.1005 0.2811 H 0 0 0 0 0 0 -2.7627 1.6817 0.1221 H 0 0 0 0 0 0 -1.9046 1.1041 1.5246 H 0 0 0 0 0 0 -0.9458 5.0169 0.2838 H 0 0 0 0 0 0 -2.1660 4.2034 -0.6729 H 0 0 0 0 0 0 0.8000 3.4568 -0.4836 H 0 0 0 0 0 0 -0.0174 4.1206 -1.8742 H 0 0 0 0 0 0 -0.5103 2.5732 -3.3749 H 0 0 0 0 0 0 -4.6609 6.1180 2.7664 H 0 0 0 0 0 0 -4.4896 6.3224 4.4470 H 0 0 0 0 0 0 0.4561 2.9342 5.7364 H 0 0 0 0 0 0 -0.4547 4.0735 6.6685 H 0 0 0 0 0 0 -2.7399 4.4799 2.4317 N 0 3 0 0 0 0 -3.2418 4.7145 1.5738 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 35 2 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 3 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 3 0 0 0 20 21 3 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03281617 > 37.94 > 9.01861e-05 > 1 > ZINC03281617-1338 $$$$ ZINC03288666 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.8961 0.5391 0.6245 C 0 0 0 0 0 0 -4.3989 0.4670 0.3310 C 0 0 0 0 0 0 -5.0126 2.1738 0.3935 S 0 0 0 0 0 0 -5.7299 2.3839 1.6560 O 0 0 0 0 0 0 -5.6099 2.5064 -0.9041 O 0 0 0 0 0 0 -3.3859 2.9727 0.5188 C 0 0 0 0 0 0 -2.3636 1.8992 0.1234 C 0 0 1 0 0 0 -2.3367 1.8762 -0.9680 H 0 0 0 0 0 0 -1.0316 2.2107 0.6605 N 0 0 0 0 0 0 0.1509 1.7678 0.1541 C 0 0 0 0 0 0 0.2921 0.7689 -1.1834 S 0 0 0 0 0 0 1.1620 2.2702 0.9160 N 0 0 0 0 0 0 2.5740 2.1243 0.8272 C 0 0 0 0 0 0 3.2358 1.4259 -0.1051 N 0 0 0 0 0 0 2.8360 0.9045 -0.8717 H 0 0 0 0 0 0 4.5060 1.6114 0.2594 C 0 0 0 0 0 0 4.6512 2.3719 1.3439 N 0 0 0 0 0 0 3.3628 2.7155 1.7237 N 0 0 0 0 0 0 5.5376 1.0457 -0.4551 N 0 0 0 0 0 0 -2.3654 -0.3007 0.1746 H 0 0 0 0 0 0 -2.7469 0.4678 1.7028 H 0 0 0 0 0 0 -4.9588 -0.1397 1.0413 H 0 0 0 0 0 0 -4.5960 0.0991 -0.6755 H 0 0 0 0 0 0 -3.2939 3.3027 1.5518 H 0 0 0 0 0 0 -3.3818 3.8426 -0.1375 H 0 0 0 0 0 0 -1.0088 2.8033 1.4750 H 0 0 0 0 0 0 0.9064 2.8571 1.6929 H 0 0 0 0 0 0 5.4047 0.4774 -1.2761 H 0 0 0 0 0 0 6.4876 1.2087 -0.1540 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC03288666 > 7_S_9_6_1_8 > -75.9892 > 0.000249566 > 1 > 7_S_9_6_1_8 > 7_S_9_6_1_8 > ZINC03288666-1339 $$$$ ZINC03299639 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -9.2884 -0.5633 1.4781 C 0 0 0 0 0 0 -8.7688 -0.4449 0.0323 C 0 0 1 0 0 0 -8.9626 -1.7488 -0.7484 C 0 0 0 0 0 0 -8.4981 -2.8432 -0.4364 O 0 0 0 0 0 0 -9.7382 -1.4991 -1.7937 N 0 0 0 0 0 0 -10.1517 -0.2376 -1.8255 C 0 0 0 0 0 0 -10.8778 0.2610 -2.6759 O 0 0 0 0 0 0 -9.6626 0.3916 -0.7551 N 0 0 0 0 0 0 -7.2997 0.0105 -0.0204 C 0 0 0 0 0 0 -6.9104 1.1993 -0.6834 C 0 0 0 0 0 0 -5.5605 1.5987 -0.7068 C 0 0 0 0 0 0 -4.5662 0.8312 -0.0716 C 0 0 0 0 0 0 -4.9498 -0.3566 0.5959 C 0 0 0 0 0 0 -6.2996 -0.7564 0.6204 C 0 0 0 0 0 0 -3.2726 1.2980 -0.1470 O 0 0 0 0 0 0 -2.2465 0.5384 0.4932 C 0 0 0 0 0 0 -0.8988 1.2332 0.2868 C 0 0 0 0 0 0 0.1308 0.7782 0.7696 O 0 0 0 0 0 0 -0.8879 2.3473 -0.4354 N 0 0 0 0 0 0 -9.2292 0.3936 1.9967 H 0 0 0 0 0 0 -10.3276 -0.8939 1.5059 H 0 0 0 0 0 0 -8.7085 -1.2854 2.0537 H 0 0 0 0 0 0 -9.9989 -2.1906 -2.4748 H 0 0 0 0 0 0 -9.8400 1.3622 -0.5558 H 0 0 0 0 0 0 -7.6325 1.8242 -1.1866 H 0 0 0 0 0 0 -5.2834 2.5076 -1.2203 H 0 0 0 0 0 0 -4.2290 -0.9844 1.0972 H 0 0 0 0 0 0 -6.5619 -1.6723 1.1312 H 0 0 0 0 0 0 -2.1875 -0.4664 0.0720 H 0 0 0 0 0 0 -2.4357 0.4568 1.5647 H 0 0 0 0 0 0 -1.7692 2.6720 -0.8050 H 0 0 0 0 0 0 -0.0176 2.8276 -0.5902 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 24 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03299639 > 2_R_8_3_9_1 > -38.0031 > 7.4867e-05 > 1 > 2_R_8_3_9_1 > 2_R_8_3_9_1 > ZINC03299639-1340 $$$$ ZINC03309122 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -5.6632 -0.6012 4.7099 C 0 0 0 0 0 0 -5.1569 0.7015 4.8853 C 0 0 0 0 0 0 -4.0746 1.1356 4.1056 C 0 0 0 0 0 0 -3.5008 0.2741 3.1556 C 0 0 0 0 0 0 -4.0003 -1.0324 2.9734 C 0 0 0 0 0 0 -5.0918 -1.4784 3.7553 C 0 0 0 0 0 0 -5.6292 -2.8411 3.5792 N 0 3 0 0 0 0 -5.1127 -3.5749 2.7408 O 0 0 0 0 0 0 -6.5765 -3.1904 4.2799 O 0 5 0 0 0 0 -2.4316 0.8645 2.4670 N 0 0 0 0 0 0 -1.6736 0.4268 1.4647 C 0 0 0 0 0 0 -1.7374 -0.6833 0.9367 O 0 0 0 0 0 0 -0.8008 1.3578 1.0655 N 0 0 0 0 0 0 0.1579 1.1730 -0.0182 C 0 0 1 0 0 0 0.6696 0.2179 0.1235 H 0 0 0 0 0 0 -0.5225 1.1531 -1.4031 C 0 0 0 0 0 0 0.5537 1.3200 -2.4841 C 0 0 0 0 0 0 1.9095 2.2594 -1.7230 S 0 0 0 0 0 0 1.9149 3.6259 -2.2598 O 0 0 0 0 0 0 3.1177 1.4255 -1.7397 O 0 0 0 0 0 0 1.2191 2.2824 -0.0415 C 0 0 0 0 0 0 -6.4959 -0.9239 5.3153 H 0 0 0 0 0 0 -5.5913 1.3709 5.6125 H 0 0 0 0 0 0 -3.5572 -1.6935 2.2451 H 0 0 0 0 0 0 -2.3356 1.7991 2.8578 H 0 0 0 0 0 0 -0.8307 2.2332 1.5634 H 0 0 0 0 0 0 -1.1040 0.2429 -1.5569 H 0 0 0 0 0 0 -1.2207 1.9889 -1.4694 H 0 0 0 0 0 0 0.2021 1.8502 -3.3668 H 0 0 0 0 0 0 0.9661 0.3584 -2.7847 H 0 0 0 0 0 0 0.7906 3.2724 0.1049 H 0 0 0 0 0 0 2.0253 2.1304 0.6743 H 0 0 0 0 0 0 -3.5666 2.3991 4.2585 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M CHG 3 7 1 9 -1 33 -1 M END > ZINC03309122 > 14_S_13_21_16_15 > -104.005 > 0.000102141 > 1 > 14_S_13_21_16_15 > 14_S_13_21_16_15 > ZINC03309122-1341 $$$$ ZINC03310466 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 2.6958 -1.5556 5.1664 C 0 0 0 0 0 0 3.8493 -0.9667 4.5844 O 0 0 0 0 0 0 3.6747 0.2009 3.8752 C 0 0 0 0 0 0 4.7114 0.5805 2.9972 C 0 0 0 0 0 0 4.6061 1.7540 2.2239 C 0 0 0 0 0 0 3.4599 2.5617 2.3374 C 0 0 0 0 0 0 2.4262 2.2100 3.2250 C 0 0 0 0 0 0 2.5288 1.0296 3.9877 C 0 0 0 0 0 0 3.3310 4.0637 1.3624 S 0 0 0 0 0 0 4.6823 4.5066 0.9838 O 0 0 0 0 0 0 2.4252 4.9985 2.0505 O 0 0 0 0 0 0 2.5488 3.5692 -0.0695 N 0 0 2 0 0 0 1.1863 3.0743 0.0332 C 0 0 1 0 0 0 0.7517 3.3234 1.0010 H 0 0 0 0 0 0 0.3203 3.6546 -1.0979 C 0 0 0 0 0 0 0.1099 5.1717 -0.9409 C 0 0 0 0 0 0 -0.4389 5.8107 -2.2112 C 0 0 0 0 0 0 -1.5442 5.5206 -2.6529 O 0 0 0 0 0 0 0.3224 6.7127 -2.8173 N 0 0 0 0 0 0 1.2874 1.5539 -0.0691 C 0 0 0 0 0 0 2.4354 1.1198 -0.3385 O 0 0 0 0 0 0 2.3304 -0.9654 6.0074 H 0 0 0 0 0 0 1.8951 -1.6761 4.4346 H 0 0 0 0 0 0 2.9489 -2.5459 5.5440 H 0 0 0 0 0 0 5.5832 -0.0478 2.8970 H 0 0 0 0 0 0 5.3852 2.0318 1.5303 H 0 0 0 0 0 0 1.5500 2.8366 3.2956 H 0 0 0 0 0 0 1.7101 0.7783 4.6430 H 0 0 0 0 0 0 2.9760 2.6616 -0.3524 H 0 0 0 0 0 0 0.7872 3.4289 -2.0580 H 0 0 0 0 0 0 -0.6492 3.1532 -1.1119 H 0 0 0 0 0 0 -0.5806 5.3630 -0.1195 H 0 0 0 0 0 0 1.0480 5.6556 -0.6675 H 0 0 0 0 0 0 1.2445 6.9032 -2.4581 H 0 0 0 0 0 0 -0.0212 7.1273 -3.6664 H 0 0 0 0 0 0 0.2706 0.8763 0.1695 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03310466 > 13_S_12_20_15_14 > -91.7314 > 8.99624e-05 > 1 > 12_S_9_13_29 > 13_S_12_20_15_14 > 12_S_9_13_29 > 13_S_12_20_15_14 > ZINC03310466-1342 $$$$ ZINC03310776 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -11.0937 7.1003 -1.3611 C 0 0 0 0 0 0 -11.1958 6.1357 -0.1864 C 0 0 0 0 0 0 -9.7725 5.6061 -0.0293 C 0 0 2 0 0 0 -9.1787 6.3094 0.5591 H 0 0 0 0 0 0 -9.3011 5.6008 -1.3678 O 0 0 0 0 0 0 -9.7096 6.8268 -1.9560 C 0 0 0 0 0 0 -9.6816 4.1947 0.5637 C 0 0 0 0 0 0 -8.2908 3.7691 0.6163 N 0 0 0 0 0 0 -7.4655 3.9615 1.6512 C 0 0 0 0 0 0 -7.8390 4.4686 2.7056 O 0 0 0 0 0 0 -6.0082 3.5301 1.4867 C 0 0 0 0 0 0 -5.5487 3.0195 -0.2064 S 0 0 0 0 0 0 -3.8461 2.6789 0.0660 C 0 0 0 0 0 0 -3.0372 2.3490 -0.9479 N 0 0 0 0 0 0 -3.2807 2.2642 -1.9182 H 0 0 0 0 0 0 -1.8628 2.1732 -0.3405 C 0 0 0 0 0 0 -1.8986 2.3713 0.9724 N 0 0 0 0 0 0 -3.2141 2.7065 1.2441 N 0 0 0 0 0 0 -0.7407 1.8175 -1.0554 N 0 0 0 0 0 0 -11.8828 6.9049 -2.0881 H 0 0 0 0 0 0 -11.1802 8.1400 -1.0435 H 0 0 0 0 0 0 -11.8766 5.3225 -0.4408 H 0 0 0 0 0 0 -11.5640 6.6096 0.7241 H 0 0 0 0 0 0 -9.7243 6.7597 -3.0442 H 0 0 0 0 0 0 -9.0068 7.6123 -1.6731 H 0 0 0 0 0 0 -10.2389 3.4883 -0.0516 H 0 0 0 0 0 0 -10.1324 4.1694 1.5577 H 0 0 0 0 0 0 -7.8807 3.4120 -0.2349 H 0 0 0 0 0 0 -5.8160 2.7078 2.1766 H 0 0 0 0 0 0 -5.3714 4.3601 1.7949 H 0 0 0 0 0 0 -0.7247 1.6723 -2.0518 H 0 0 0 0 0 0 0.1306 1.6953 -0.5586 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03310776 > 3_S_5_7_2_4 > -48.8402 > 0.000101722 > 1 > 3_S_5_7_2_4 > 3_S_5_7_2_4 > ZINC03310776-1343 $$$$ ZINC03320848 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -4.9299 -1.8496 -9.5301 C 0 0 0 0 0 0 -3.8570 -1.8526 -8.5457 N 0 0 0 0 0 0 -2.5705 -1.6227 -8.8386 C 0 0 0 0 0 0 -2.1885 -1.3894 -9.9821 O 0 0 0 0 0 0 -1.5646 -1.6734 -7.6868 C 0 0 0 0 0 0 -2.2258 -1.3800 -6.4598 O 0 0 0 0 0 0 -1.5354 -1.4273 -5.3106 C 0 0 0 0 0 0 -0.3479 -1.7429 -5.2427 O 0 0 0 0 0 0 -2.3605 -1.0681 -4.1235 C 0 0 0 0 0 0 -3.6905 -0.5920 -4.2459 C 0 0 0 0 0 0 -4.4413 -0.2558 -3.1003 C 0 0 0 0 0 0 -3.8723 -0.3932 -1.8193 C 0 0 0 0 0 0 -2.5546 -0.8706 -1.6928 C 0 0 0 0 0 0 -1.7981 -1.2008 -2.8329 C 0 0 0 0 0 0 -1.8153 -1.0243 -0.0678 S 0 0 0 0 0 0 -1.5631 -2.4441 0.2081 O 0 0 0 0 0 0 -2.5727 -0.1906 0.8764 O 0 0 0 0 0 0 -0.2819 -0.2860 -0.2616 N 0 0 1 0 0 0 -0.2307 1.1717 -0.3750 C 0 0 0 0 0 0 -5.8867 -2.0625 -9.0534 H 0 0 0 0 0 0 -4.9999 -0.8778 -10.0216 H 0 0 0 0 0 0 -4.7527 -2.6060 -10.2964 H 0 0 0 0 0 0 -4.0834 -2.0259 -7.5777 H 0 0 0 0 0 0 -0.7679 -0.9505 -7.8724 H 0 0 0 0 0 0 -1.1153 -2.6678 -7.6601 H 0 0 0 0 0 0 -4.1480 -0.4708 -5.2175 H 0 0 0 0 0 0 -5.4531 0.1101 -3.2031 H 0 0 0 0 0 0 -4.4354 -0.1365 -0.9333 H 0 0 0 0 0 0 -0.7861 -1.5586 -2.7009 H 0 0 0 0 0 0 0.3355 -0.6395 0.4677 H 0 0 0 0 0 0 0.7946 1.5014 -0.5423 H 0 0 0 0 0 0 -0.8467 1.5108 -1.2085 H 0 0 0 0 0 0 -0.6024 1.6346 0.5407 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03320848 > -29.0236 > 7.90124e-05 > 1 > 18_R_15_19_30 > 18_R_15_19_30 > ZINC03320848-1344 $$$$ ZINC03323386 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.8845 0.0782 0.4858 C 0 0 0 0 0 0 -0.9152 1.3633 1.3472 C 0 0 2 0 0 0 -2.1960 1.3046 2.2295 C 0 0 0 0 0 0 -2.6617 2.7212 2.5604 C 0 0 0 0 0 0 -2.4692 3.5966 0.9983 S 0 0 0 0 0 0 -3.5924 3.2282 0.1287 O 0 0 0 0 0 0 -2.1086 4.9940 1.2616 O 0 0 0 0 0 0 -1.0071 2.6528 0.4797 C 0 0 0 0 0 0 0.2237 1.3991 2.2941 N 0 0 0 0 0 0 1.5657 1.4713 2.0563 C 0 0 0 0 0 0 2.2946 1.5882 0.5526 S 0 0 0 0 0 0 2.2029 1.4374 3.2609 N 0 0 0 0 0 0 3.5837 1.4724 3.6018 C 0 0 0 0 0 0 4.6062 1.5515 2.7494 N 0 0 0 0 0 0 4.5510 1.6010 1.7379 H 0 0 0 0 0 0 5.7597 1.5552 3.4553 N 0 0 0 0 0 0 5.3130 1.4731 4.7023 C 0 0 0 0 0 0 3.9615 1.4231 4.8715 N 0 0 0 0 0 0 6.1665 1.4437 5.7950 N 0 0 0 0 0 0 -0.8059 -0.8166 1.1042 H 0 0 0 0 0 0 -0.0553 0.0601 -0.2195 H 0 0 0 0 0 0 -1.7910 -0.0189 -0.1132 H 0 0 0 0 0 0 -3.0032 0.8335 1.6646 H 0 0 0 0 0 0 -2.0695 0.6965 3.1261 H 0 0 0 0 0 0 -3.7034 2.7882 2.8714 H 0 0 0 0 0 0 -2.0296 3.2210 3.2919 H 0 0 0 0 0 0 -0.1518 3.3182 0.5838 H 0 0 0 0 0 0 -1.1219 2.4449 -0.5835 H 0 0 0 0 0 0 -0.0596 1.3405 3.2593 H 0 0 0 0 0 0 1.6285 1.3732 4.0837 H 0 0 0 0 0 0 7.1330 1.6805 5.6370 H 0 0 0 0 0 0 5.7713 1.5956 6.7082 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03323386 > 2_S_9_8_3_1 > -79.1662 > 0.000143181 > 1 > 2_S_9_8_3_1 > 2_S_9_8_3_1 > ZINC03323386-1345 $$$$ ZINC03325748 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.8485 1.3502 2.9414 C 0 0 0 0 0 0 -1.9356 0.9710 1.9365 C 0 0 0 0 0 0 -0.9414 1.8761 1.5206 C 0 0 0 0 0 0 -0.8383 3.1464 2.1181 C 0 0 0 0 0 0 -1.7506 3.5232 3.1248 C 0 0 0 0 0 0 -2.7661 2.6276 3.5454 C 0 0 0 0 0 0 -3.7506 2.9930 4.6062 C 0 0 0 0 0 0 -4.7072 2.2840 4.9175 O 0 0 0 0 0 0 -3.4761 4.1690 5.1916 O 0 0 0 0 0 0 -4.3494 4.6672 6.2010 C 0 0 0 0 0 0 -3.7768 5.9643 6.7754 C 0 0 0 0 0 0 -4.4932 6.7634 7.3636 O 0 0 0 0 0 0 -2.4761 6.1968 6.6269 N 0 0 0 0 0 0 0.2168 1.3999 0.2381 S 0 0 0 0 0 0 0.3000 -0.0675 0.2116 O 0 0 0 0 0 0 1.4295 2.2178 0.3853 O 0 0 0 0 0 0 -0.5545 1.8929 -1.2295 N 0 0 0 0 0 0 -1.6964 1.1155 -1.7420 C 0 0 0 0 0 0 -3.0304 1.8189 -1.4282 C 0 0 0 0 0 0 -3.0009 3.1616 -1.8959 O 0 0 0 0 0 0 -1.9800 3.9264 -1.2677 C 0 0 0 0 0 0 -0.5975 3.3234 -1.5782 C 0 0 0 0 0 0 -3.6131 0.6509 3.2523 H 0 0 0 0 0 0 -1.9924 -0.0071 1.4806 H 0 0 0 0 0 0 -0.0602 3.8239 1.7967 H 0 0 0 0 0 0 -1.6614 4.5068 3.5625 H 0 0 0 0 0 0 -5.3401 4.8627 5.7860 H 0 0 0 0 0 0 -4.4622 3.9461 7.0129 H 0 0 0 0 0 0 -1.9121 5.5241 6.1328 H 0 0 0 0 0 0 -2.0933 7.0468 7.0082 H 0 0 0 0 0 0 -1.5861 1.0133 -2.8219 H 0 0 0 0 0 0 -1.6861 0.1037 -1.3354 H 0 0 0 0 0 0 -3.2473 1.8034 -0.3603 H 0 0 0 0 0 0 -3.8506 1.2945 -1.9191 H 0 0 0 0 0 0 -2.1608 3.9756 -0.1940 H 0 0 0 0 0 0 -2.0303 4.9502 -1.6389 H 0 0 0 0 0 0 0.1902 3.8697 -1.0583 H 0 0 0 0 0 0 -0.3891 3.4244 -2.6437 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03325748 > -32.2884 > 0.000102971 > 1 > ZINC03325748-1346 $$$$ ZINC03325751 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 6.9902 -5.3342 -0.0933 C 0 0 0 0 0 0 5.5934 -5.0969 -0.0787 O 0 0 0 0 0 0 5.1494 -3.8369 -0.0679 C 0 0 0 0 0 0 5.8560 -2.8253 -0.0693 O 0 0 0 0 0 0 3.6252 -3.7497 -0.0529 C 0 0 0 0 0 0 3.2211 -2.3520 -0.0417 N 0 0 0 0 0 0 1.9506 -1.9459 -0.0272 C 0 0 0 0 0 0 1.0154 -2.7430 -0.0223 O 0 0 0 0 0 0 1.7132 -0.4366 -0.0169 C 0 0 0 0 0 0 -0.0375 0.0493 0.0002 S 0 0 0 0 0 0 0.1341 1.8492 0.0088 C 0 0 0 0 0 0 -1.1222 2.4562 0.0227 N 0 0 0 0 0 0 -1.9462 1.8784 0.0264 H 0 0 0 0 0 0 -1.3139 3.7904 0.0318 C 0 0 0 0 0 0 -2.4473 4.2639 0.0439 O 0 0 0 0 0 0 -0.0838 4.5830 0.0260 C 0 0 0 0 0 0 1.1134 3.9538 0.0125 C 0 0 0 0 0 0 1.2186 2.5638 0.0038 N 0 0 0 0 0 0 2.3416 4.5774 0.0057 N 0 0 0 0 0 0 7.4497 -4.8978 -0.9812 H 0 0 0 0 0 0 7.4665 -4.9070 0.7902 H 0 0 0 0 0 0 7.1854 -6.4065 -0.1007 H 0 0 0 0 0 0 3.2360 -4.2589 0.8295 H 0 0 0 0 0 0 3.2192 -4.2495 -0.9331 H 0 0 0 0 0 0 3.9797 -1.6828 -0.0455 H 0 0 0 0 0 0 2.1855 0.0010 -0.8967 H 0 0 0 0 0 0 2.2001 -0.0087 0.8597 H 0 0 0 0 0 0 -0.1533 5.6605 0.0326 H 0 0 0 0 0 0 3.1990 4.0444 -0.0044 H 0 0 0 0 0 0 2.4437 5.5823 0.0104 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC03325751 > -57.944 > 0.000163483 > 1 > ZINC03325751-1347 $$$$ ZINC03325751 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 5.5159 -5.7506 -1.6669 C 0 0 0 0 0 0 5.2760 -5.0045 -0.4866 O 0 0 0 0 0 0 4.5851 -3.8631 -0.5715 C 0 0 0 0 0 0 4.1223 -3.3817 -1.6082 O 0 0 0 0 0 0 4.4126 -3.1805 0.7833 C 0 0 0 0 0 0 3.6556 -1.9499 0.6207 N 0 0 0 0 0 0 3.3369 -1.1236 1.6183 C 0 0 0 0 0 0 3.6682 -1.3472 2.7796 O 0 0 0 0 0 0 2.5360 0.1312 1.2833 C 0 0 0 0 0 0 2.1214 0.3209 -0.4820 S 0 0 0 0 0 0 1.2162 1.8518 -0.4706 C 0 0 0 0 0 0 0.7759 2.2532 -1.6529 N 0 0 0 0 0 0 -0.8467 4.6541 -2.8213 H 0 0 0 0 0 0 0.0914 3.4007 -1.6797 C 0 0 0 0 0 0 -0.3753 3.8415 -2.8801 O 0 0 0 0 0 0 -0.1488 4.1429 -0.5146 C 0 0 0 0 0 0 0.3708 3.6075 0.6673 C 0 0 0 0 0 0 1.0534 2.4644 0.6983 N 0 0 0 0 0 0 0.2078 4.2212 1.8392 N 0 0 0 0 0 0 4.5773 -6.0568 -2.1309 H 0 0 0 0 0 0 6.0850 -5.1635 -2.3890 H 0 0 0 0 0 0 6.0879 -6.6477 -1.4305 H 0 0 0 0 0 0 5.3913 -2.9612 1.2110 H 0 0 0 0 0 0 3.8912 -3.8501 1.4679 H 0 0 0 0 0 0 3.3583 -1.7202 -0.3210 H 0 0 0 0 0 0 3.1083 0.9995 1.6105 H 0 0 0 0 0 0 1.6149 0.1146 1.8662 H 0 0 0 0 0 0 -0.6996 5.0701 -0.5226 H 0 0 0 0 0 0 0.5961 3.8069 2.6731 H 0 0 0 0 0 0 -0.2899 5.0906 1.9405 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 28 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC03325751 > -184.163 > 0.000115212 > 1 > ZINC03325751-1348 $$$$ ZINC03327354 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 -4.9308 0.2544 -1.7882 C 0 0 0 0 0 0 -4.1258 1.1781 -2.6670 C 0 0 0 0 0 0 -4.6798 1.9034 -3.7832 C 0 0 0 0 0 0 -3.7425 2.6839 -4.4046 C 0 0 0 0 0 0 -2.1652 2.5456 -3.7052 S 0 0 0 0 0 0 -2.7752 1.4305 -2.4992 C 0 0 0 0 0 0 -1.7725 0.8944 -1.5480 C 0 0 0 0 0 0 -1.8305 -0.2698 -1.1542 O 0 0 0 0 0 0 -0.8397 1.7496 -1.1054 N 0 0 0 0 0 0 0.1332 1.3293 -0.2011 N 0 0 0 0 0 0 -4.0905 3.6520 -5.8307 S 0 0 0 0 0 0 -2.9703 3.5326 -6.7718 O 0 0 0 0 0 0 -4.6087 4.9466 -5.3710 O 0 0 0 0 0 0 -5.4109 2.7593 -6.4430 N 0 0 1 0 0 0 -6.3890 2.3103 -5.5062 N 0 0 0 0 0 0 -6.1155 1.8973 -4.2503 C 0 0 0 0 0 0 -7.0323 1.5103 -3.5359 O 0 0 0 0 0 0 -5.7569 0.7837 -1.3130 H 0 0 0 0 0 0 -5.3570 -0.5654 -2.3667 H 0 0 0 0 0 0 -4.3459 -0.1920 -0.9855 H 0 0 0 0 0 0 -0.8176 2.7042 -1.4343 H 0 0 0 0 0 0 -0.2195 1.4583 0.7455 H 0 0 0 0 0 0 0.2570 0.3243 -0.3317 H 0 0 0 0 0 0 -5.8289 3.2763 -7.2141 H 0 0 0 0 0 0 -7.3494 2.3182 -5.8134 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 16 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 M END > ZINC03327354 > 0.226102 > 0.000128938 > 1 > 14_R_11_15_24 > 14_R_11_15_24 > ZINC03327354-1349 $$$$ ZINC03335453 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 3.0686 2.3805 0.6452 C 0 0 0 0 0 0 1.7336 1.9280 0.2796 N 0 0 0 0 0 0 0.9935 2.4850 -0.6879 C 0 0 0 0 0 0 1.3901 3.4387 -1.3518 O 0 0 0 0 0 0 -0.3959 1.8964 -0.9391 C 0 0 0 0 0 0 -0.4021 0.5171 -0.5829 O 0 0 0 0 0 0 -1.5432 -0.1819 -0.6744 C 0 0 0 0 0 0 -2.6172 0.3102 -1.0166 O 0 0 0 0 0 0 -1.3760 -1.6166 -0.3041 C 0 0 0 0 0 0 -0.1096 -2.1733 -0.0030 C 0 0 0 0 0 0 0.0088 -3.5349 0.3393 C 0 0 0 0 0 0 -1.1293 -4.3643 0.3895 C 0 0 0 0 0 0 -2.3996 -3.8139 0.0925 C 0 0 0 0 0 0 -2.5156 -2.4519 -0.2553 C 0 0 0 0 0 0 -3.9043 -4.8031 0.1356 S 0 0 0 0 0 0 -4.0062 -5.4433 1.4529 O 0 0 0 0 0 0 -5.0256 -4.0237 -0.4058 O 0 0 0 0 0 0 -3.6095 -6.0536 -0.9793 N 0 0 0 0 0 0 -0.9096 -6.0287 0.8067 Cl 0 0 0 0 0 0 3.7480 2.3052 -0.2054 H 0 0 0 0 0 0 3.0473 3.4216 0.9717 H 0 0 0 0 0 0 3.4686 1.7747 1.4582 H 0 0 0 0 0 0 1.3345 1.1418 0.7698 H 0 0 0 0 0 0 -0.6545 2.0188 -1.9927 H 0 0 0 0 0 0 -1.1237 2.4558 -0.3485 H 0 0 0 0 0 0 0.7855 -1.5685 -0.0383 H 0 0 0 0 0 0 0.9808 -3.9506 0.5630 H 0 0 0 0 0 0 -3.4940 -2.0507 -0.4826 H 0 0 0 0 0 0 -2.9540 -6.7100 -0.5579 H 0 0 0 0 0 0 -4.4949 -6.5136 -1.1785 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03335453 > -26.0838 > 5.70289e-05 > 1 > ZINC03335453-1350 $$$$ ZINC03351338 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 3.0676 -4.5042 -1.3192 C 0 0 0 0 0 0 3.5438 -3.7653 -0.0521 C 0 0 0 0 0 0 5.0807 -3.6956 -0.0665 C 0 0 0 0 0 0 3.0919 -4.5173 1.2161 C 0 0 0 0 0 0 3.0506 -2.3838 -0.0402 N 0 0 0 0 0 0 1.7789 -1.9467 -0.0257 C 0 0 0 0 0 0 0.8068 -2.6988 -0.0203 O 0 0 0 0 0 0 1.5948 -0.4301 -0.0160 C 0 0 0 0 0 0 -0.1364 0.1215 0.0013 S 0 0 0 0 0 0 0.1032 1.9134 0.0094 C 0 0 0 0 0 0 -1.1294 2.5671 0.0233 N 0 0 0 0 0 0 -1.9745 2.0205 0.0273 H 0 0 0 0 0 0 -1.2710 3.9075 0.0320 C 0 0 0 0 0 0 -2.3858 4.4234 0.0442 O 0 0 0 0 0 0 -0.0120 4.6534 0.0257 C 0 0 0 0 0 0 1.1608 3.9798 0.0122 C 0 0 0 0 0 0 1.2141 2.5868 0.0039 N 0 0 0 0 0 0 2.4111 4.5579 0.0050 N 0 0 0 0 0 0 3.3525 -3.9710 -2.2267 H 0 0 0 0 0 0 3.4973 -5.5047 -1.3782 H 0 0 0 0 0 0 1.9837 -4.6245 -1.3370 H 0 0 0 0 0 0 5.4690 -3.1813 0.8137 H 0 0 0 0 0 0 5.5205 -4.6939 -0.0759 H 0 0 0 0 0 0 5.4521 -3.1722 -0.9486 H 0 0 0 0 0 0 2.0086 -4.6379 1.2535 H 0 0 0 0 0 0 3.5226 -5.5184 1.2566 H 0 0 0 0 0 0 3.3942 -3.9936 2.1235 H 0 0 0 0 0 0 3.7609 -1.6688 -0.0433 H 0 0 0 0 0 0 2.0816 -0.0100 -0.8964 H 0 0 0 0 0 0 2.0962 -0.0196 0.8608 H 0 0 0 0 0 0 -0.0413 5.7327 0.0320 H 0 0 0 0 0 0 3.2487 3.9946 -0.0050 H 0 0 0 0 0 0 2.5490 5.5586 0.0096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC03351338 > -38.1886 > 0.00017295 > 1 > ZINC03351338-1351 $$$$ ZINC03351338 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 2.2282 -4.7716 0.0875 C 0 0 0 0 0 0 3.3356 -3.7682 -0.2920 C 0 0 0 0 0 0 3.7364 -3.9994 -1.7590 C 0 0 0 0 0 0 4.5762 -3.9662 0.6019 C 0 0 0 0 0 0 2.8420 -2.3916 -0.1939 N 0 0 0 0 0 0 2.3796 -1.7306 0.8817 C 0 0 0 0 0 0 2.3042 -2.2266 2.0026 O 0 0 0 0 0 0 1.9255 -0.2834 0.6885 C 0 0 0 0 0 0 2.0801 0.3532 -1.0135 S 0 0 0 0 0 0 1.4704 2.0708 -0.9197 C 0 0 0 0 0 0 1.4223 2.8655 -1.9446 N 0 0 0 0 0 0 1.1102 1.8081 1.1355 H 0 0 0 0 0 0 0.9414 4.1724 -1.7954 C 0 0 0 0 0 0 0.8821 4.9515 -2.7443 O 0 0 0 0 0 0 0.5074 4.5806 -0.4535 C 0 0 0 0 0 0 0.5749 3.7208 0.5847 C 0 0 0 0 0 0 1.0621 2.4444 0.3589 N 0 0 0 0 0 0 0.1573 4.1406 1.8332 N 0 0 0 0 0 0 1.3316 -4.6264 -0.5159 H 0 0 0 0 0 0 2.5595 -5.7999 -0.0601 H 0 0 0 0 0 0 1.9372 -4.6795 1.1345 H 0 0 0 0 0 0 4.5198 -3.3094 -2.0757 H 0 0 0 0 0 0 4.1164 -5.0106 -1.9106 H 0 0 0 0 0 0 2.8885 -3.8689 -2.4331 H 0 0 0 0 0 0 4.3367 -3.8564 1.6602 H 0 0 0 0 0 0 4.9997 -4.9630 0.4745 H 0 0 0 0 0 0 5.3594 -3.2449 0.3665 H 0 0 0 0 0 0 2.8459 -1.8556 -1.0507 H 0 0 0 0 0 0 2.5168 0.3401 1.3596 H 0 0 0 0 0 0 0.8832 -0.2202 1.0017 H 0 0 0 0 0 0 0.1339 5.5856 -0.3223 H 0 0 0 0 0 0 0.1729 3.5653 2.6629 H 0 0 0 0 0 0 -0.1957 5.0779 1.9771 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 31 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC03351338 > -6.95174 > 0.000112355 > 1 > ZINC03351338-1352 $$$$ ZINC03351338 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 2.6481 -4.5752 -1.2344 C 0 0 0 0 0 0 3.3150 -3.7016 -0.1531 C 0 0 0 0 0 0 4.7729 -3.4285 -0.5612 C 0 0 0 0 0 0 3.3036 -4.4229 1.2094 C 0 0 0 0 0 0 2.6460 -2.4020 -0.0547 N 0 0 0 0 0 0 1.3723 -2.1206 0.2694 C 0 0 0 0 0 0 0.5386 -2.9791 0.5465 O 0 0 0 0 0 0 0.9681 -0.6492 0.2862 C 0 0 0 0 0 0 2.3097 0.5109 -0.1459 S 0 0 0 0 0 0 1.4771 2.0773 -0.0201 C 0 0 0 0 0 0 0.1965 2.0697 0.3238 N 0 0 0 0 0 0 -2.0773 4.1573 0.8036 H 0 0 0 0 0 0 -0.4052 3.2605 0.4110 C 0 0 0 0 0 0 -1.7198 3.2872 0.7619 O 0 0 0 0 0 0 0.2817 4.4547 0.1525 C 0 0 0 0 0 0 1.6280 4.3197 -0.2002 C 0 0 0 0 0 0 2.2307 3.1359 -0.2881 N 0 0 0 0 0 0 2.3860 5.3823 -0.4696 N 0 0 0 0 0 0 2.6205 -4.0672 -2.1989 H 0 0 0 0 0 0 3.1863 -5.5134 -1.3723 H 0 0 0 0 0 0 1.6217 -4.8332 -0.9711 H 0 0 0 0 0 0 5.2867 -2.8097 0.1758 H 0 0 0 0 0 0 5.3380 -4.3568 -0.6549 H 0 0 0 0 0 0 4.8313 -2.9155 -1.5221 H 0 0 0 0 0 0 2.2911 -4.6777 1.5249 H 0 0 0 0 0 0 3.8677 -5.3551 1.1682 H 0 0 0 0 0 0 3.7448 -3.8061 1.9929 H 0 0 0 0 0 0 3.2057 -1.5843 -0.2557 H 0 0 0 0 0 0 0.5930 -0.4083 1.2812 H 0 0 0 0 0 0 0.1396 -0.5136 -0.4094 H 0 0 0 0 0 0 -0.1917 5.4214 0.2192 H 0 0 0 0 0 0 3.3534 5.2430 -0.7204 H 0 0 0 0 0 0 2.0437 6.3284 -0.4367 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 31 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC03351338 > -165.947 > 0.000150173 > 1 > ZINC03351338-1353 $$$$ ZINC03361123 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -3.1009 6.1585 6.5583 C 0 0 0 0 0 0 -3.5149 4.6973 6.3639 C 0 0 0 0 0 0 -2.8804 4.1837 5.2054 O 0 0 0 0 0 0 -3.1027 2.9075 4.8393 C 0 0 0 0 0 0 -3.8407 2.1398 5.4583 O 0 0 0 0 0 0 -2.3634 2.5180 3.6016 C 0 0 0 0 0 0 -2.4933 1.1981 3.1071 C 0 0 0 0 0 0 -1.8102 0.7971 1.9407 C 0 0 0 0 0 0 -0.9928 1.7200 1.2614 C 0 0 0 0 0 0 -0.8470 3.0347 1.7426 C 0 0 0 0 0 0 -1.5320 3.4335 2.9083 C 0 0 0 0 0 0 -0.1329 1.2254 -0.2322 S 0 0 0 0 0 0 -0.0855 -0.2411 -0.2871 O 0 0 0 0 0 0 1.0915 2.0242 -0.3796 O 0 0 0 0 0 0 -1.2010 1.7118 -1.4850 N 0 0 2 0 0 0 -1.6875 3.0487 -1.5199 N 0 0 0 0 0 0 -1.0114 4.0797 -2.0294 C 0 0 0 0 0 0 -1.4819 5.2003 -2.0989 O 0 0 0 0 0 0 0.2059 3.8009 -2.4479 N 0 0 0 0 0 0 -2.0214 6.2471 6.6823 H 0 0 0 0 0 0 -3.3925 6.7661 5.7013 H 0 0 0 0 0 0 -3.5749 6.5809 7.4443 H 0 0 0 0 0 0 -4.5982 4.6238 6.2567 H 0 0 0 0 0 0 -3.2300 4.1059 7.2355 H 0 0 0 0 0 0 -3.1186 0.4842 3.6264 H 0 0 0 0 0 0 -1.9064 -0.2131 1.5691 H 0 0 0 0 0 0 -0.2124 3.7305 1.2113 H 0 0 0 0 0 0 -1.4091 4.4481 3.2608 H 0 0 0 0 0 0 -1.9520 1.0333 -1.5963 H 0 0 0 0 0 0 -2.6200 3.2119 -1.1676 H 0 0 0 0 0 0 0.5946 2.8953 -2.2256 H 0 0 0 0 0 0 0.7644 4.5474 -2.8218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03361123 > -79.0626 > 6.46159e-05 > 1 > 15_S_12_16_29 > 15_S_12_16_29 > ZINC03361123-1354 $$$$ ZINC03409634 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 2.8548 -5.3607 -3.0472 C 0 0 0 0 0 0 1.5859 -4.2922 -3.7964 S 0 0 0 0 0 0 0.5210 -5.1678 -4.3045 O 0 0 0 0 0 0 2.2744 -3.3604 -4.6996 O 0 0 0 0 0 0 0.9324 -3.3556 -2.4176 C 0 0 0 0 0 0 -0.1952 -3.8316 -1.7227 C 0 0 0 0 0 0 -0.6875 -3.1087 -0.6188 C 0 0 0 0 0 0 -0.0475 -1.9199 -0.2115 C 0 0 0 0 0 0 1.0951 -1.4423 -0.9020 C 0 0 0 0 0 0 1.5839 -2.1770 -2.0071 C 0 0 0 0 0 0 1.7998 -0.1952 -0.4951 C 0 0 0 0 0 0 2.8815 0.1595 -0.9610 O 0 0 0 0 0 0 1.1220 0.5108 0.4218 O 0 0 0 0 0 0 1.6843 1.7141 0.9378 C 0 0 0 0 0 0 0.6833 2.3882 1.8731 C 0 0 0 0 0 0 1.1159 3.0359 2.8241 O 0 0 0 0 0 0 -0.6154 2.2133 1.5525 N 0 0 0 0 0 0 -1.6961 2.6869 2.1865 C 0 0 0 0 0 0 -1.7174 3.3767 3.1951 O 0 0 0 0 0 0 -2.8360 2.3326 1.6067 N 0 0 0 0 0 0 2.3844 -6.0028 -2.3062 H 0 0 0 0 0 0 3.2973 -5.9644 -3.8367 H 0 0 0 0 0 0 3.6162 -4.7354 -2.5865 H 0 0 0 0 0 0 -0.6781 -4.7432 -2.0461 H 0 0 0 0 0 0 -1.5554 -3.4684 -0.0839 H 0 0 0 0 0 0 -0.4402 -1.3891 0.6444 H 0 0 0 0 0 0 2.4532 -1.8400 -2.5563 H 0 0 0 0 0 0 2.6031 1.4980 1.4865 H 0 0 0 0 0 0 1.9346 2.4101 0.1350 H 0 0 0 0 0 0 -0.7539 1.6419 0.7397 H 0 0 0 0 0 0 -2.9021 1.7797 0.7711 H 0 0 0 0 0 0 -3.6693 2.6774 2.0609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03409634 > -77.905 > 7.32842e-05 > 1 > ZINC03409634-1355 $$$$ ZINC03409750 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 0.5381 1.1454 -0.2618 C 0 0 0 0 0 0 -0.5295 1.3525 0.8273 C 0 0 1 0 0 0 -1.4227 0.7767 0.5753 H 0 0 0 0 0 0 -0.0522 0.8231 2.1891 C 0 0 0 0 0 0 0.5283 -0.2510 2.2865 O 0 0 0 0 0 0 -0.2872 1.5635 3.2673 N 0 0 0 0 0 0 -0.8218 2.7461 0.9539 O 0 0 0 0 0 0 -1.7914 3.3221 0.2178 C 0 0 0 0 0 0 -2.4947 2.7155 -0.5891 O 0 0 0 0 0 0 -1.9307 4.7798 0.4913 C 0 0 0 0 0 0 -0.9963 5.4880 1.2886 C 0 0 0 0 0 0 -1.1533 6.8698 1.5225 C 0 0 0 0 0 0 -2.2473 7.5592 0.9643 C 0 0 0 0 0 0 -3.1833 6.8580 0.1812 C 0 0 0 0 0 0 -3.0249 5.4812 -0.0661 C 0 0 0 0 0 0 -4.5513 7.7382 -0.5669 S 0 0 0 0 0 0 -5.6638 6.7954 -0.7447 O 0 0 0 0 0 0 -4.7524 8.9926 0.1715 O 0 0 0 0 0 0 -3.9423 8.1782 -2.2248 C 0 0 0 0 0 0 0.7856 0.0887 -0.3720 H 0 0 0 0 0 0 1.4586 1.6776 -0.0207 H 0 0 0 0 0 0 0.1867 1.4995 -1.2306 H 0 0 0 0 0 0 -0.7533 2.4499 3.1577 H 0 0 0 0 0 0 0.0192 1.2203 4.1628 H 0 0 0 0 0 0 -0.1434 4.9841 1.7214 H 0 0 0 0 0 0 -0.4340 7.4022 2.1288 H 0 0 0 0 0 0 -2.3795 8.6181 1.1373 H 0 0 0 0 0 0 -3.7565 4.9708 -0.6783 H 0 0 0 0 0 0 -3.7035 7.2657 -2.7665 H 0 0 0 0 0 0 -4.7306 8.7219 -2.7410 H 0 0 0 0 0 0 -3.0607 8.8066 -2.1225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC03409750 > 2_S_7_4_1_3 > -57.7379 > 0.000102063 > 1 > 2_S_7_4_1_3 > 2_S_7_4_1_3 > ZINC03409750-1356 $$$$ ZINC03409817 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 3.5420 -5.2459 -3.0270 C 0 0 0 0 0 0 1.9264 -4.7452 -3.6996 S 0 0 0 0 0 0 1.1499 -5.9716 -3.9284 O 0 0 0 0 0 0 2.1822 -3.8120 -4.8049 O 0 0 0 0 0 0 1.1599 -3.8351 -2.3617 C 0 0 0 0 0 0 0.3138 -4.5043 -1.4576 C 0 0 0 0 0 0 -0.2595 -3.7927 -0.3859 C 0 0 0 0 0 0 0.0219 -2.4209 -0.2189 C 0 0 0 0 0 0 0.8821 -1.7452 -1.1208 C 0 0 0 0 0 0 1.4542 -2.4689 -2.1928 C 0 0 0 0 0 0 1.2083 -0.2995 -0.9698 C 0 0 0 0 0 0 2.0681 0.2747 -1.6370 O 0 0 0 0 0 0 0.4605 0.3100 -0.0374 O 0 0 0 0 0 0 0.6802 1.6894 0.2423 C 0 0 0 0 0 0 -0.3516 2.1715 1.2638 C 0 0 0 0 0 0 -0.1503 3.1718 1.9395 O 0 0 0 0 0 0 -1.4790 1.4784 1.3920 N 0 0 0 0 0 0 3.3824 -5.8682 -2.1497 H 0 0 0 0 0 0 4.0674 -5.8099 -3.7946 H 0 0 0 0 0 0 4.1079 -4.3538 -2.7680 H 0 0 0 0 0 0 0.1049 -5.5557 -1.5972 H 0 0 0 0 0 0 -0.9140 -4.3005 0.3085 H 0 0 0 0 0 0 -0.4238 -1.8994 0.6161 H 0 0 0 0 0 0 2.1140 -1.9833 -2.8994 H 0 0 0 0 0 0 1.6840 1.8426 0.6432 H 0 0 0 0 0 0 0.5844 2.2932 -0.6621 H 0 0 0 0 0 0 -1.6134 0.6549 0.8273 H 0 0 0 0 0 0 -2.1646 1.7943 2.0586 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC03409817 > -55.9125 > 5.97758e-05 > 1 > ZINC03409817-1357 $$$$ ZINC03414991 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 10.8097 0.2820 4.7406 C 0 0 0 0 0 0 9.5103 0.6086 5.4683 C 0 0 0 0 0 0 9.5138 0.6410 6.6977 O 0 0 0 0 0 0 8.2972 0.8745 4.6421 C 0 0 0 0 0 0 7.0910 1.2352 5.2843 C 0 0 0 0 0 0 5.9273 1.4971 4.5354 C 0 0 0 0 0 0 5.9536 1.4157 3.1290 C 0 0 0 0 0 0 7.1482 1.0280 2.4814 C 0 0 0 0 0 0 8.3125 0.7686 3.2308 C 0 0 0 0 0 0 4.7437 1.6424 2.4222 N 0 0 0 0 0 0 4.5142 2.3890 1.3109 C 0 0 0 0 0 0 5.6116 3.4059 0.5555 S 0 0 0 0 0 0 3.1887 2.3025 0.9993 N 0 0 0 0 0 0 2.5065 1.0096 0.8976 C 0 0 0 0 0 0 1.4033 1.2445 -0.1324 C 0 0 2 0 0 0 1.7844 1.0613 -1.1391 H 0 0 0 0 0 0 1.0677 2.7211 0.0291 C 0 0 0 0 0 0 2.4167 3.3799 0.3580 C 0 0 1 0 0 0 2.9027 3.7004 -0.5649 H 0 0 0 0 0 0 2.1987 4.5598 1.3212 C 0 0 0 0 0 0 2.0378 4.3771 2.5230 O 0 0 0 0 0 0 2.1810 5.7829 0.8098 N 0 0 0 0 0 0 0.2708 0.4425 0.1132 O 0 0 0 0 0 0 11.0789 1.0917 4.0630 H 0 0 0 0 0 0 11.6186 0.1528 5.4594 H 0 0 0 0 0 0 10.7045 -0.6411 4.1717 H 0 0 0 0 0 0 7.0546 1.3159 6.3622 H 0 0 0 0 0 0 5.0188 1.7745 5.0512 H 0 0 0 0 0 0 7.1825 0.9301 1.4058 H 0 0 0 0 0 0 9.2092 0.4870 2.6993 H 0 0 0 0 0 0 3.9034 1.3199 2.8759 H 0 0 0 0 0 0 2.0821 0.7649 1.8732 H 0 0 0 0 0 0 3.1710 0.1976 0.5950 H 0 0 0 0 0 0 0.6009 3.1428 -0.8612 H 0 0 0 0 0 0 0.3633 2.8446 0.8555 H 0 0 0 0 0 0 2.3482 5.9348 -0.1710 H 0 0 0 0 0 0 2.0515 6.5512 1.4482 H 0 0 0 0 0 0 0.4965 -0.4655 -0.0243 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03414991 > 15_S_23_14_17_16 > 18_S_13_20_17_19 > -13.447 > 6.10264e-05 > 1 > 15_S_23_14_17_16 > 18_S_13_20_17_19 > 15_S_23_14_17_16 > 18_S_13_20_17_19 > ZINC03414991-1358 $$$$ ZINC03414994 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -7.1939 -4.5265 1.8240 C 0 0 0 0 0 0 -6.6281 -3.3304 2.5815 C 0 0 0 0 0 0 -7.1869 -2.9670 3.6152 O 0 0 0 0 0 0 -5.4168 -2.6620 2.0239 C 0 0 0 0 0 0 -4.8423 -1.5784 2.7264 C 0 0 0 0 0 0 -3.6966 -0.9258 2.2311 C 0 0 0 0 0 0 -3.0971 -1.3576 1.0313 C 0 0 0 0 0 0 -3.6825 -2.4203 0.3081 C 0 0 0 0 0 0 -4.8271 -3.0738 0.8049 C 0 0 0 0 0 0 -1.9749 -0.6416 0.5404 N 0 0 0 0 0 0 -0.7518 -1.1017 0.1645 C 0 0 0 0 0 0 -0.2760 -2.7103 0.1430 S 0 0 0 0 0 0 0.0012 -0.0497 -0.2789 N 0 0 0 0 0 0 0.0237 1.2372 0.4273 C 0 0 0 0 0 0 1.3770 1.8611 0.0835 C 0 0 2 0 0 0 1.3179 2.9475 -0.0038 H 0 0 0 0 0 0 1.7793 1.2125 -1.2324 C 0 0 0 0 0 0 1.1437 -0.1865 -1.1990 C 0 0 2 0 0 0 1.8668 -0.8976 -0.7956 H 0 0 0 0 0 0 0.6842 -0.5755 -2.6143 C 0 0 0 0 0 0 -0.2689 -0.0168 -3.1468 O 0 0 0 0 0 0 1.3579 -1.5278 -3.2439 N 0 0 0 0 0 0 2.3137 1.5343 1.0882 O 0 0 0 0 0 0 -6.4408 -5.3086 1.7326 H 0 0 0 0 0 0 -8.0512 -4.9361 2.3579 H 0 0 0 0 0 0 -7.5202 -4.2258 0.8290 H 0 0 0 0 0 0 -5.2818 -1.2426 3.6558 H 0 0 0 0 0 0 -3.2773 -0.1002 2.7876 H 0 0 0 0 0 0 -3.2548 -2.7425 -0.6310 H 0 0 0 0 0 0 -5.2382 -3.8898 0.2296 H 0 0 0 0 0 0 -2.0636 0.3607 0.5321 H 0 0 0 0 0 0 -0.7785 1.8612 0.0297 H 0 0 0 0 0 0 -0.1247 1.1387 1.5050 H 0 0 0 0 0 0 2.8598 1.1770 -1.3758 H 0 0 0 0 0 0 1.3693 1.8104 -2.0492 H 0 0 0 0 0 0 2.1040 -2.0159 -2.7750 H 0 0 0 0 0 0 1.0463 -1.7963 -4.1628 H 0 0 0 0 0 0 2.0695 1.9629 1.8948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03414994 > 15_S_23_14_17_16 > 18_R_13_20_17_19 > -12.1712 > 5.28068e-05 > 1 > 15_S_23_14_17_16 > 18_R_13_20_17_19 > 15_S_23_14_17_16 > 18_R_13_20_17_19 > ZINC03414994-1359 $$$$ ZINC03415000 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -7.7481 5.3235 1.5504 C 0 0 0 0 0 0 -7.1184 4.8079 0.2611 C 0 0 0 0 0 0 -7.7235 4.9695 -0.7973 O 0 0 0 0 0 0 -5.7921 4.1317 0.3561 C 0 0 0 0 0 0 -5.1538 3.6975 -0.8278 C 0 0 0 0 0 0 -3.9006 3.0572 -0.7764 C 0 0 0 0 0 0 -3.2582 2.8523 0.4646 C 0 0 0 0 0 0 -3.9008 3.2593 1.6508 C 0 0 0 0 0 0 -5.1536 3.9018 1.5985 C 0 0 0 0 0 0 -2.0206 2.1669 0.5715 N 0 0 0 0 0 0 -0.8577 2.3765 -0.0979 C 0 0 0 0 0 0 -0.5302 3.6486 -1.1382 S 0 0 0 0 0 0 0.0627 1.4711 0.3429 N 0 0 0 0 0 0 -0.2372 0.0380 0.4005 C 0 0 0 0 0 0 1.1150 -0.6400 0.1884 C 0 0 1 0 0 0 1.3017 -0.7797 -0.8783 H 0 0 0 0 0 0 2.1131 0.3592 0.7582 C 0 0 0 0 0 0 1.5102 1.7304 0.4146 C 0 0 2 0 0 0 1.8860 2.0638 -0.5540 H 0 0 0 0 0 0 1.8425 2.7397 1.5274 C 0 0 0 0 0 0 1.2020 2.7666 2.5730 O 0 0 0 0 0 0 2.8510 3.5761 1.3245 N 0 0 0 0 0 0 1.1990 -1.8742 0.8637 O 0 0 0 0 0 0 -7.0820 6.0325 2.0410 H 0 0 0 0 0 0 -8.6874 5.8308 1.3307 H 0 0 0 0 0 0 -7.9547 4.4968 2.2291 H 0 0 0 0 0 0 -5.6257 3.8560 -1.7879 H 0 0 0 0 0 0 -3.4383 2.7296 -1.6967 H 0 0 0 0 0 0 -3.4297 3.0942 2.6095 H 0 0 0 0 0 0 -5.6091 4.2107 2.5274 H 0 0 0 0 0 0 -1.9377 1.5224 1.3417 H 0 0 0 0 0 0 -0.6370 -0.1923 1.3899 H 0 0 0 0 0 0 -0.9656 -0.2770 -0.3497 H 0 0 0 0 0 0 2.1824 0.2257 1.8406 H 0 0 0 0 0 0 3.1151 0.2273 0.3498 H 0 0 0 0 0 0 3.3522 3.5773 0.4516 H 0 0 0 0 0 0 3.0549 4.2436 2.0507 H 0 0 0 0 0 0 0.5994 -2.4878 0.4656 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03415000 > 15_R_23_14_17_16 > 18_R_13_20_17_19 > -13.2693 > 6.90308e-05 > 1 > 15_R_23_14_17_16 > 18_R_13_20_17_19 > 15_R_23_14_17_16 > 18_R_13_20_17_19 > ZINC03415000-1360 $$$$ ZINC03429254 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -3.6686 1.6130 0.5576 C 0 0 0 0 0 0 -2.3306 1.2045 0.7199 C 0 0 0 0 0 0 -1.2735 2.1206 0.5405 C 0 0 0 0 0 0 -1.5801 3.4640 0.2178 C 0 0 0 0 0 0 -2.9188 3.8711 0.0549 C 0 0 0 0 0 0 -3.9792 2.9485 0.2181 C 0 0 0 0 0 0 -5.4073 3.3456 0.0497 C 0 0 0 0 0 0 -6.3538 2.5893 0.2689 O 0 0 0 0 0 0 -5.5522 4.6105 -0.3768 O 0 0 0 0 0 0 -6.8621 5.1384 -0.5655 C 0 0 0 0 0 0 -6.7672 6.5584 -1.1284 C 0 0 0 0 0 0 -7.7448 7.2949 -1.1463 O 0 0 0 0 0 0 -5.5963 6.9697 -1.6056 N 0 0 0 0 0 0 0.0480 1.6344 0.7386 N 0 0 0 0 0 0 1.2198 2.1547 0.3176 C 0 0 0 0 0 0 1.3151 3.1865 -0.3437 O 0 0 0 0 0 0 2.5101 1.4151 0.6786 C 0 0 0 0 0 0 2.3000 0.0925 1.2819 C 0 0 0 0 0 0 2.1233 -0.9467 1.7583 N 0 0 0 0 0 0 -4.4619 0.8908 0.6941 H 0 0 0 0 0 0 -2.1285 0.1746 0.9781 H 0 0 0 0 0 0 -0.8055 4.2066 0.0985 H 0 0 0 0 0 0 -3.1145 4.9046 -0.1881 H 0 0 0 0 0 0 -7.4340 4.5238 -1.2632 H 0 0 0 0 0 0 -7.4042 5.1635 0.3817 H 0 0 0 0 0 0 -4.8102 6.3402 -1.5703 H 0 0 0 0 0 0 -5.5268 7.9020 -1.9794 H 0 0 0 0 0 0 0.0998 0.7459 1.2166 H 0 0 0 0 0 0 3.1135 1.2841 -0.2193 H 0 0 0 0 0 0 3.0871 2.0201 1.3771 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 3 0 0 0 M END > ZINC03429254 > -29.8035 > 0.000124428 > 1 > ZINC03429254-1361 $$$$ ZINC03449520 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 6.2918 -3.2544 1.8340 C 0 0 0 0 0 0 4.9299 -3.3204 1.4470 O 0 0 0 0 0 0 4.7575 -3.9074 0.1654 C 0 0 0 0 0 0 3.2621 -3.8984 -0.1671 C 0 0 0 0 0 0 2.7543 -2.5328 -0.1547 N 0 0 0 0 0 0 2.7076 -1.7234 -1.2196 C 0 0 0 0 0 0 3.0443 -2.0919 -2.3420 O 0 0 0 0 0 0 2.2481 -0.2845 -0.9975 C 0 0 0 0 0 0 1.0073 -0.0901 0.3190 S 0 0 0 0 0 0 0.7800 1.7049 0.2786 C 0 0 0 0 0 0 -0.1675 2.0967 1.2255 N 0 0 0 0 0 0 -0.6102 1.3991 1.7993 H 0 0 0 0 0 0 -0.5436 3.3750 1.4299 C 0 0 0 0 0 0 -1.3835 3.6540 2.2817 O 0 0 0 0 0 0 0.1237 4.3525 0.5693 C 0 0 0 0 0 0 1.0352 3.9288 -0.3357 C 0 0 0 0 0 0 1.3651 2.5822 -0.4783 N 0 0 0 0 0 0 1.7334 4.7379 -1.2044 N 0 0 0 0 0 0 6.8712 -2.6460 1.1381 H 0 0 0 0 0 0 6.3709 -2.8005 2.8219 H 0 0 0 0 0 0 6.7376 -4.2487 1.8847 H 0 0 0 0 0 0 5.1336 -4.9317 0.1658 H 0 0 0 0 0 0 5.3170 -3.3524 -0.5901 H 0 0 0 0 0 0 2.7133 -4.4828 0.5717 H 0 0 0 0 0 0 3.0851 -4.3735 -1.1341 H 0 0 0 0 0 0 2.5127 -2.1467 0.7455 H 0 0 0 0 0 0 1.8351 0.1022 -1.9299 H 0 0 0 0 0 0 3.1213 0.3240 -0.7614 H 0 0 0 0 0 0 -0.1238 5.3986 0.6712 H 0 0 0 0 0 0 2.3774 4.3465 -1.8770 H 0 0 0 0 0 0 1.5907 5.7364 -1.2567 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03449520 > -45.7805 > 0.000108605 > 1 > ZINC03449520-1362 $$$$ ZINC03449520 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 5.9372 -3.3853 2.2168 C 0 0 0 0 0 0 4.6828 -3.4369 1.5598 O 0 0 0 0 0 0 4.7967 -3.8216 0.1981 C 0 0 0 0 0 0 3.3993 -3.7892 -0.4303 C 0 0 0 0 0 0 2.8459 -2.4431 -0.3704 N 0 0 0 0 0 0 3.0445 -1.4875 -1.2851 C 0 0 0 0 0 0 3.6868 -1.6844 -2.3140 O 0 0 0 0 0 0 2.4525 -0.1078 -1.0135 C 0 0 0 0 0 0 1.4623 0.0087 0.5134 S 0 0 0 0 0 0 0.9438 1.7093 0.4700 C 0 0 0 0 0 0 0.1488 2.0791 1.4622 N 0 0 0 0 0 0 -1.3219 4.6709 2.4010 H 0 0 0 0 0 0 -0.2589 3.3519 1.4607 C 0 0 0 0 0 0 -1.0774 3.7644 2.4671 O 0 0 0 0 0 0 0.1349 4.2508 0.4593 C 0 0 0 0 0 0 0.9756 3.7320 -0.5295 C 0 0 0 0 0 0 1.3842 2.4645 -0.5317 N 0 0 0 0 0 0 1.4171 4.4887 -1.5341 N 0 0 0 0 0 0 6.5981 -2.6544 1.7489 H 0 0 0 0 0 0 5.7943 -3.0907 3.2565 H 0 0 0 0 0 0 6.4289 -4.3590 2.2078 H 0 0 0 0 0 0 5.2137 -4.8274 0.1274 H 0 0 0 0 0 0 5.4697 -3.1497 -0.3381 H 0 0 0 0 0 0 2.7339 -4.4671 0.1045 H 0 0 0 0 0 0 3.4405 -4.1410 -1.4629 H 0 0 0 0 0 0 2.3518 -2.1758 0.4700 H 0 0 0 0 0 0 1.8301 0.1711 -1.8640 H 0 0 0 0 0 0 3.2708 0.6108 -0.9641 H 0 0 0 0 0 0 -0.1870 5.2800 0.4465 H 0 0 0 0 0 0 2.0200 4.0810 -2.2328 H 0 0 0 0 0 0 1.1720 5.4594 -1.6408 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 29 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03449520 > -170.409 > 0.000176574 > 1 > ZINC03449520-1363 $$$$ ZINC03470268 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 2.3356 -4.0132 -1.1868 C 0 0 0 0 0 0 3.3554 -3.1324 -0.7307 O 0 0 0 0 0 0 4.1995 -3.6737 0.2423 C 0 0 0 0 0 0 4.4778 -2.5614 1.2609 C 0 0 0 0 0 0 3.2240 -2.0962 1.9968 C 0 0 0 0 0 0 2.6090 -2.8516 2.7503 O 0 0 0 0 0 0 2.8115 -0.8427 1.7720 N 0 0 0 0 0 0 1.5340 -0.5677 2.2432 N 0 0 0 0 0 0 1.1962 0.6609 2.6884 C 0 0 0 0 0 0 -0.1999 0.8931 3.2249 C 0 0 0 0 0 0 -0.7737 2.1828 2.8660 N 0 0 0 0 0 0 -1.9153 2.4803 2.2417 C 0 0 0 0 0 0 -2.1240 3.7807 2.1160 N 0 0 0 0 0 0 -1.0209 4.2721 2.7506 C 0 0 0 0 0 0 -0.1663 3.3496 3.2067 N 0 0 0 0 0 0 5.4389 -4.0200 -0.2858 O 0 0 0 0 0 0 5.4491 -5.1324 -1.1664 C 0 0 0 0 0 0 1.7546 -3.5236 -1.9684 H 0 0 0 0 0 0 2.7349 -4.9377 -1.6023 H 0 0 0 0 0 0 1.6524 -4.2698 -0.3760 H 0 0 0 0 0 0 3.7544 -4.5374 0.7467 H 0 0 0 0 0 0 4.9655 -1.7324 0.7467 H 0 0 0 0 0 0 5.1879 -2.9440 1.9952 H 0 0 0 0 0 0 3.0578 -0.2695 0.9762 H 0 0 0 0 0 0 0.9772 -1.4005 2.4308 H 0 0 0 0 0 0 1.7401 2.5922 2.9650 H 0 0 0 0 0 0 -0.8708 0.1087 2.8700 H 0 0 0 0 0 0 -0.1820 0.8197 4.3138 H 0 0 0 0 0 0 -2.6124 1.7408 1.8713 H 0 0 0 0 0 0 -0.8344 5.3310 2.8662 H 0 0 0 0 0 0 4.9747 -6.0068 -0.7192 H 0 0 0 0 0 0 4.9517 -4.8956 -2.1068 H 0 0 0 0 0 0 6.4801 -5.3962 -1.4026 H 0 0 0 0 0 0 2.0914 1.6710 2.6863 N 0 3 0 0 0 0 3.0776 1.5584 2.4990 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 34 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 16 17 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 26 34 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03470268 > 20.4152 > 0.000167506 > 1 > ZINC03470268-1364 $$$$ ZINC03486517 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -3.1102 1.3797 -0.4060 C 0 0 0 0 0 0 -2.0120 0.9807 -1.3329 C 0 0 0 0 0 0 -1.6973 -0.2763 -1.6589 N 0 0 0 0 0 0 -0.6225 -0.1852 -2.5408 N 0 0 0 0 0 0 -0.3660 1.1192 -2.6839 C 0 0 0 0 0 0 -1.2089 1.8578 -1.9487 N 0 0 0 0 0 0 -1.2412 3.2662 -1.8471 N 0 0 0 0 0 0 0.8971 1.8316 -3.6863 S 0 0 0 0 0 0 1.5648 0.2972 -4.4219 C 0 0 0 0 0 0 2.7214 0.5024 -5.4010 C 0 0 0 0 0 0 3.1044 -0.4498 -6.0760 O 0 0 0 0 0 0 3.2455 1.7391 -5.4629 N 0 0 0 0 0 0 4.3099 2.2374 -6.2612 C 0 0 0 0 0 0 5.2897 1.4136 -6.8649 C 0 0 0 0 0 0 6.3266 1.9834 -7.6296 C 0 0 0 0 0 0 6.4009 3.3837 -7.8066 C 0 0 0 0 0 0 5.4402 4.2045 -7.1802 C 0 0 0 0 0 0 4.4030 3.6365 -6.4150 C 0 0 0 0 0 0 7.5048 4.0075 -8.6090 C 0 0 0 0 0 0 7.9454 5.1221 -8.3562 O 0 0 0 0 0 0 7.9276 3.3148 -9.6582 N 0 0 0 0 0 0 -2.7028 1.9342 0.4390 H 0 0 0 0 0 0 -3.8302 2.0088 -0.9289 H 0 0 0 0 0 0 -3.6255 0.4960 -0.0295 H 0 0 0 0 0 0 -0.3301 3.5550 -1.5193 H 0 0 0 0 0 0 -1.3413 3.6230 -2.7873 H 0 0 0 0 0 0 1.9085 -0.3643 -3.6260 H 0 0 0 0 0 0 0.7635 -0.2258 -4.9456 H 0 0 0 0 0 0 2.7618 2.4137 -4.8886 H 0 0 0 0 0 0 5.2742 0.3407 -6.7439 H 0 0 0 0 0 0 7.0712 1.3328 -8.0634 H 0 0 0 0 0 0 5.5011 5.2785 -7.2902 H 0 0 0 0 0 0 3.6785 4.2898 -5.9513 H 0 0 0 0 0 0 7.4980 2.4325 -9.8787 H 0 0 0 0 0 0 8.6456 3.7220 -10.2339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03486517 > -27.6402 > 8.54334e-05 > 1 > ZINC03486517-1365 $$$$ ZINC03488482 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 0.4990 1.1164 -0.1493 C 0 0 0 0 0 0 0.4977 -0.3465 -0.1244 N 0 0 2 0 0 0 1.1837 -1.1738 -1.4580 S 0 0 0 0 0 0 0.8826 -2.5979 -1.2660 O 0 0 0 0 0 0 0.7514 -0.4626 -2.6694 O 0 0 0 0 0 0 2.9434 -0.9194 -1.2376 C 0 0 0 0 0 0 3.7282 -0.4764 -2.3185 C 0 0 0 0 0 0 5.1079 -0.2623 -2.1334 C 0 0 0 0 0 0 5.6944 -0.4897 -0.8710 C 0 0 0 0 0 0 4.9064 -0.9317 0.2219 C 0 0 0 0 0 0 3.5216 -1.1399 0.0265 C 0 0 0 0 0 0 5.4896 -1.1770 1.5698 C 0 0 0 0 0 0 4.8173 -1.4255 2.5695 O 0 0 0 0 0 0 6.8297 -1.1173 1.5765 O 0 0 0 0 0 0 7.5339 -1.2966 2.8024 C 0 0 0 0 0 0 9.0376 -1.3005 2.5370 C 0 0 0 0 0 0 9.7880 -0.8898 3.4198 O 0 0 0 0 0 0 9.4115 -1.7776 1.3317 N 0 0 0 0 0 0 10.6501 -1.9008 0.8371 C 0 0 0 0 0 0 11.6986 -1.5987 1.3877 O 0 0 0 0 0 0 10.6727 -2.4122 -0.3872 N 0 0 0 0 0 0 1.5158 1.4948 -0.2599 H 0 0 0 0 0 0 -0.0984 1.4800 -0.9870 H 0 0 0 0 0 0 0.0791 1.5099 0.7764 H 0 0 0 0 0 0 -0.4319 -0.7289 0.0424 H 0 0 0 0 0 0 3.2656 -0.3036 -3.2799 H 0 0 0 0 0 0 5.7143 0.0805 -2.9599 H 0 0 0 0 0 0 6.7534 -0.3079 -0.7537 H 0 0 0 0 0 0 2.8884 -1.4737 0.8374 H 0 0 0 0 0 0 7.2923 -0.4916 3.4992 H 0 0 0 0 0 0 7.2626 -2.2399 3.2801 H 0 0 0 0 0 0 8.6391 -2.0545 0.7545 H 0 0 0 0 0 0 9.8578 -2.6960 -0.9007 H 0 0 0 0 0 0 11.5939 -2.5194 -0.7864 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03488482 > -67.1773 > 6.69945e-05 > 1 > 2_R_3_1_25 > 2_R_3_1_25 > ZINC03488482-1366 $$$$ ZINC03490270 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 9.4212 -3.0654 -1.0336 C 0 0 0 0 0 0 8.4041 -2.7625 0.0812 C 0 0 1 0 0 0 8.0920 -3.7195 0.5048 H 0 0 0 0 0 0 8.9995 -1.9008 1.2161 C 0 0 0 0 0 0 10.0561 -1.2995 1.0223 O 0 0 0 0 0 0 8.2846 -1.8840 2.3576 N 0 0 0 0 0 0 8.5653 -1.2621 3.5087 C 0 0 0 0 0 0 9.5642 -0.6083 3.7721 O 0 0 0 0 0 0 7.6159 -1.4180 4.4218 N 0 0 0 0 0 0 7.2901 -2.0991 -0.5215 O 0 0 0 0 0 0 6.0680 -2.0950 0.0548 C 0 0 0 0 0 0 5.8230 -2.6547 1.1268 O 0 0 0 0 0 0 5.0547 -1.3368 -0.7288 C 0 0 0 0 0 0 5.3746 -0.6963 -1.9524 C 0 0 0 0 0 0 4.3908 0.0168 -2.6686 C 0 0 0 0 0 0 3.0758 0.0983 -2.1705 C 0 0 0 0 0 0 2.7540 -0.5388 -0.9575 C 0 0 0 0 0 0 3.7319 -1.2491 -0.2371 C 0 0 0 0 0 0 1.0948 -0.4255 -0.2930 S 0 0 0 0 0 0 0.5955 -1.7798 -0.0237 O 0 0 0 0 0 0 0.3190 0.5251 -1.1019 O 0 0 0 0 0 0 1.3441 0.3102 1.2333 N 0 0 1 0 0 0 1.6960 1.7304 1.2588 C 0 0 0 0 0 0 9.7485 -2.1510 -1.5306 H 0 0 0 0 0 0 10.3085 -3.5575 -0.6331 H 0 0 0 0 0 0 8.9913 -3.7207 -1.7908 H 0 0 0 0 0 0 7.4146 -2.3898 2.2995 H 0 0 0 0 0 0 6.7667 -1.9334 4.2655 H 0 0 0 0 0 0 7.7897 -0.9673 5.3078 H 0 0 0 0 0 0 6.3766 -0.7420 -2.3566 H 0 0 0 0 0 0 4.6452 0.5023 -3.6003 H 0 0 0 0 0 0 2.3142 0.6436 -2.7095 H 0 0 0 0 0 0 3.4474 -1.7219 0.6928 H 0 0 0 0 0 0 0.5334 0.1063 1.8157 H 0 0 0 0 0 0 2.6039 1.9090 0.6816 H 0 0 0 0 0 0 0.8899 2.3268 0.8283 H 0 0 0 0 0 0 1.8644 2.0594 2.2842 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC03490270 > 2_S_10_4_1_3 > -69.7249 > 0.000115125 > 1 > 2_S_10_4_1_3 > 22_R_19_23_34 > 2_S_10_4_1_3 > 22_R_19_23_34 > ZINC03490270-1367 $$$$ ZINC03490273 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -3.8504 -3.8437 -7.1760 C 0 0 0 0 0 0 -2.8024 -2.7169 -7.1888 C 0 0 1 0 0 0 -1.8006 -3.1519 -7.1816 H 0 0 0 0 0 0 -2.8948 -1.8850 -8.4778 C 0 0 0 0 0 0 -2.9644 -2.4213 -9.5766 O 0 0 0 0 0 0 -2.8961 -0.5604 -8.3719 N 0 0 0 0 0 0 -3.0068 -1.8543 -6.0667 O 0 0 0 0 0 0 -2.4081 -2.1006 -4.8849 C 0 0 0 0 0 0 -1.6424 -3.0431 -4.6867 O 0 0 0 0 0 0 -2.7599 -1.0973 -3.8409 C 0 0 0 0 0 0 -3.6959 -0.0587 -4.0774 C 0 0 0 0 0 0 -4.0015 0.8768 -3.0670 C 0 0 0 0 0 0 -3.3778 0.7831 -1.8077 C 0 0 0 0 0 0 -2.4571 -0.2528 -1.5645 C 0 0 0 0 0 0 -2.1435 -1.1854 -2.5711 C 0 0 0 0 0 0 -1.6443 -0.3652 0.0286 S 0 0 0 0 0 0 -2.0808 -1.5950 0.7010 O 0 0 0 0 0 0 -1.7365 0.9400 0.6982 O 0 0 0 0 0 0 0.0022 -0.5946 -0.3847 N 0 0 1 0 0 0 0.7472 0.5533 -0.9019 C 0 0 0 0 0 0 -3.7228 -4.5077 -8.0320 H 0 0 0 0 0 0 -3.7631 -4.4528 -6.2765 H 0 0 0 0 0 0 -4.8637 -3.4432 -7.2155 H 0 0 0 0 0 0 -2.8541 -0.1478 -7.4541 H 0 0 0 0 0 0 -2.9569 -0.0100 -9.2128 H 0 0 0 0 0 0 -4.1963 0.0302 -5.0311 H 0 0 0 0 0 0 -4.7168 1.6647 -3.2557 H 0 0 0 0 0 0 -3.6019 1.4939 -1.0250 H 0 0 0 0 0 0 -1.4278 -1.9663 -2.3528 H 0 0 0 0 0 0 0.4694 -1.0357 0.4061 H 0 0 0 0 0 0 1.7604 0.2551 -1.1714 H 0 0 0 0 0 0 0.2554 0.9591 -1.7865 H 0 0 0 0 0 0 0.8025 1.3384 -0.1461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03490273 > 2_S_7_4_1_3 > -46.7755 > 0.000143069 > 1 > 2_S_7_4_1_3 > 19_R_16_20_30 > 2_S_7_4_1_3 > 19_R_16_20_30 > ZINC03490273-1368 $$$$ ZINC03490275 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 2.0352 1.9647 -1.8415 C 0 0 0 0 0 0 1.5823 1.9951 -0.3710 C 0 0 2 0 0 0 2.3477 1.5311 0.2548 H 0 0 0 0 0 0 0.3048 1.1660 -0.1646 C 0 0 0 0 0 0 0.1998 0.0356 -0.6240 O 0 0 0 0 0 0 -0.6902 1.7072 0.5303 N 0 0 0 0 0 0 1.3269 3.3444 0.0279 O 0 0 0 0 0 0 2.3074 4.1130 0.5414 C 0 0 0 0 0 0 3.4594 3.7226 0.7265 O 0 0 0 0 0 0 1.8446 5.4884 0.8795 C 0 0 0 0 0 0 0.5234 5.9271 0.6092 C 0 0 0 0 0 0 0.1176 7.2350 0.9461 C 0 0 0 0 0 0 1.0277 8.1196 1.5562 C 0 0 0 0 0 0 2.3412 7.6913 1.8217 C 0 0 0 0 0 0 2.7527 6.3872 1.4863 C 0 0 0 0 0 0 3.4925 8.8239 2.5984 S 0 0 0 0 0 0 4.8567 8.3016 2.4386 O 0 0 0 0 0 0 3.1550 10.1988 2.2071 O 0 0 0 0 0 0 3.1017 8.6837 4.2594 N 0 0 1 0 0 0 3.5150 7.4697 4.9643 C 0 0 0 0 0 0 1.2777 2.3924 -2.4986 H 0 0 0 0 0 0 2.9589 2.5261 -1.9810 H 0 0 0 0 0 0 2.2228 0.9425 -2.1730 H 0 0 0 0 0 0 -0.5816 2.6446 0.8821 H 0 0 0 0 0 0 -1.5297 1.1689 0.6683 H 0 0 0 0 0 0 -0.1922 5.2718 0.1334 H 0 0 0 0 0 0 -0.8903 7.5625 0.7334 H 0 0 0 0 0 0 0.7334 9.1257 1.8194 H 0 0 0 0 0 0 3.7697 6.0869 1.6993 H 0 0 0 0 0 0 3.4209 9.5290 4.7300 H 0 0 0 0 0 0 3.0888 6.5868 4.4875 H 0 0 0 0 0 0 4.6024 7.3782 4.9530 H 0 0 0 0 0 0 3.1786 7.5023 6.0006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03490275 > 2_R_7_4_1_3 > -46.616 > 0.000153151 > 1 > 2_R_7_4_1_3 > 19_R_16_20_30 > 2_R_7_4_1_3 > 19_R_16_20_30 > ZINC03490275-1369 $$$$ ZINC03498085 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 3.2051 2.4752 1.3533 C 0 0 0 0 0 0 2.6358 3.1341 0.0922 C 0 0 0 0 0 0 1.3779 2.5114 -0.2938 N 0 0 0 0 0 0 0.6621 2.8632 -1.3706 C 0 0 0 0 0 0 1.0146 3.7602 -2.1316 O 0 0 0 0 0 0 -0.6434 2.1071 -1.6240 C 0 0 0 0 0 0 -0.5669 0.8106 -1.0383 O 0 0 0 0 0 0 -1.6309 -0.0036 -1.0968 C 0 0 0 0 0 0 -2.7048 0.3153 -1.6044 O 0 0 0 0 0 0 -1.3789 -1.3326 -0.4693 C 0 0 0 0 0 0 -0.1056 -1.7001 0.0288 C 0 0 0 0 0 0 0.0944 -2.9669 0.6125 C 0 0 0 0 0 0 -0.9677 -3.8875 0.7117 C 0 0 0 0 0 0 -2.2446 -3.5259 0.2183 C 0 0 0 0 0 0 -2.4419 -2.2594 -0.3704 C 0 0 0 0 0 0 -3.6558 -4.6418 0.3079 S 0 0 0 0 0 0 -3.8331 -5.0614 1.7036 O 0 0 0 0 0 0 -4.7802 -4.0810 -0.4531 O 0 0 0 0 0 0 -3.1452 -6.0236 -0.5428 N 0 0 0 0 0 0 -0.6487 -5.4286 1.4300 Cl 0 0 0 0 0 0 4.1470 2.9447 1.6393 H 0 0 0 0 0 0 2.5212 2.5723 2.1972 H 0 0 0 0 0 0 3.4024 1.4145 1.1946 H 0 0 0 0 0 0 3.3499 3.0515 -0.7296 H 0 0 0 0 0 0 2.4750 4.2001 0.2645 H 0 0 0 0 0 0 1.0137 1.7582 0.2691 H 0 0 0 0 0 0 -0.8120 2.0300 -2.6998 H 0 0 0 0 0 0 -1.4675 2.6809 -1.1961 H 0 0 0 0 0 0 0.7334 -1.0219 -0.0364 H 0 0 0 0 0 0 1.0713 -3.2388 0.9856 H 0 0 0 0 0 0 -3.4236 -2.0028 -0.7450 H 0 0 0 0 0 0 -2.4813 -6.5310 0.0401 H 0 0 0 0 0 0 -3.9638 -6.5977 -0.7319 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03498085 > -25.9993 > 9.37532e-05 > 1 > ZINC03498085-1370 $$$$ ZINC03498135 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -0.0824 -2.4200 -0.2566 C 0 0 0 0 0 0 -0.3994 -3.7784 -0.4543 C 0 0 0 0 0 0 0.2216 -4.5201 -1.4789 C 0 0 0 0 0 0 1.1734 -3.8847 -2.3135 C 0 0 0 0 0 0 1.4921 -2.5249 -2.1110 C 0 0 0 0 0 0 0.8681 -1.7779 -1.0856 C 0 0 0 0 0 0 1.2346 -0.3437 -0.9070 C 0 0 0 0 0 0 2.1399 0.2067 -1.5318 O 0 0 0 0 0 0 0.4673 0.2833 -0.0025 O 0 0 0 0 0 0 0.7249 1.6512 0.3022 C 0 0 0 0 0 0 -0.3232 2.1586 1.2944 C 0 0 0 0 0 0 -0.1067 3.1397 1.9931 O 0 0 0 0 0 0 -1.4814 1.5102 1.3715 N 0 0 0 0 0 0 2.0085 -4.7612 -3.6492 S 0 0 0 0 0 0 1.0325 -5.4777 -4.4796 O 0 0 0 0 0 0 2.9822 -3.8478 -4.2623 O 0 0 0 0 0 0 2.9432 -5.9339 -2.8470 N 0 0 0 0 0 0 -0.2124 -6.1844 -1.6530 Cl 0 0 0 0 0 0 -0.5724 -1.8851 0.5444 H 0 0 0 0 0 0 -1.1234 -4.2612 0.1862 H 0 0 0 0 0 0 2.2198 -2.0524 -2.7565 H 0 0 0 0 0 0 1.7190 1.7646 0.7389 H 0 0 0 0 0 0 0.6817 2.2679 -0.5975 H 0 0 0 0 0 0 -1.6306 0.7020 0.7894 H 0 0 0 0 0 0 -2.1760 1.8447 2.0197 H 0 0 0 0 0 0 3.1312 -6.6915 -3.5002 H 0 0 0 0 0 0 3.8073 -5.5039 -2.5259 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC03498135 > -40.9785 > 5.13939e-05 > 1 > ZINC03498135-1371 $$$$ ZINC03503335 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 0.9216 -1.6765 0.3353 C 0 0 0 0 0 0 0.5041 -0.8550 1.5684 C 0 0 1 0 0 0 1.0761 -1.1872 2.4374 H 0 0 0 0 0 0 0.8337 0.6353 1.3863 C 0 0 0 0 0 0 1.9007 0.9963 0.9058 O 0 0 0 0 0 0 -0.0717 1.5306 1.7666 N 0 0 0 0 0 0 -0.9029 -0.9926 1.7836 O 0 0 0 0 0 0 -1.3932 -1.9877 2.5469 C 0 0 0 0 0 0 -0.6964 -2.8207 3.1241 O 0 0 0 0 0 0 -2.8824 -1.9705 2.6292 C 0 0 0 0 0 0 -3.6673 -1.0892 1.8477 C 0 0 0 0 0 0 -5.0716 -1.0987 1.9600 C 0 0 0 0 0 0 -5.7088 -1.9846 2.8539 C 0 0 0 0 0 0 -4.9413 -2.8913 3.6197 C 0 0 0 0 0 0 -3.5333 -2.8674 3.5076 C 0 0 0 0 0 0 -5.5664 -3.8672 4.5164 N 0 3 0 0 0 0 -5.2533 -3.8247 5.7001 O 0 0 0 0 0 0 -6.2726 -4.7297 4.0068 O 0 5 0 0 0 0 -7.5009 -1.9087 2.9777 S 0 0 0 0 0 0 -7.9047 -2.2636 4.3434 O 0 0 0 0 0 0 -7.9217 -0.6163 2.4193 O 0 0 0 0 0 0 -8.1362 -3.1870 1.8410 C 0 0 0 0 0 0 0.7112 -2.7363 0.4771 H 0 0 0 0 0 0 1.9913 -1.5807 0.1445 H 0 0 0 0 0 0 0.3951 -1.3439 -0.5596 H 0 0 0 0 0 0 -0.9476 1.2109 2.1467 H 0 0 0 0 0 0 0.1430 2.5079 1.6519 H 0 0 0 0 0 0 -3.2065 -0.3973 1.1562 H 0 0 0 0 0 0 -5.6655 -0.4123 1.3724 H 0 0 0 0 0 0 -2.9535 -3.5575 4.1065 H 0 0 0 0 0 0 -7.8283 -4.1738 2.1763 H 0 0 0 0 0 0 -9.2228 -3.1301 1.8498 H 0 0 0 0 0 0 -7.7669 -2.9907 0.8374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC03503335 > 2_S_7_4_1_3 > -75.839 > 0.00013311 > 1 > 2_S_7_4_1_3 > 2_S_7_4_1_3 > ZINC03503335-1372 $$$$ ZINC03503337 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 1.2395 -0.5539 0.2748 C 0 0 0 0 0 0 1.0849 -1.5463 -0.8854 C 0 0 2 0 0 0 1.7684 -2.3793 -0.7053 H 0 0 0 0 0 0 1.4727 -0.8851 -2.2209 C 0 0 0 0 0 0 2.6467 -0.6992 -2.5116 O 0 0 0 0 0 0 0.5017 -0.4914 -3.0392 N 0 0 0 0 0 0 -0.2701 -2.0036 -0.9156 O 0 0 0 0 0 0 -0.5877 -3.1946 -1.4742 C 0 0 0 0 0 0 0.2272 -3.9404 -2.0138 O 0 0 0 0 0 0 -2.0441 -3.5050 -1.3850 C 0 0 0 0 0 0 -2.9630 -2.6263 -0.7627 C 0 0 0 0 0 0 -4.3295 -2.9618 -0.6894 C 0 0 0 0 0 0 -4.7947 -4.1782 -1.2314 C 0 0 0 0 0 0 -3.8944 -5.0551 -1.8779 C 0 0 0 0 0 0 -2.5246 -4.7148 -1.9377 C 0 0 0 0 0 0 -4.3454 -6.3009 -2.5038 N 0 3 0 0 0 0 -3.8479 -7.3457 -2.1017 O 0 0 0 0 0 0 -5.1035 -6.2067 -3.4624 O 0 5 0 0 0 0 -6.5440 -4.5596 -1.0637 S 0 0 0 0 0 0 -6.7128 -6.0138 -0.9603 O 0 0 0 0 0 0 -7.0788 -3.6979 -0.0004 O 0 0 0 0 0 0 -7.3292 -4.0012 -2.6135 C 0 0 0 0 0 0 2.2631 -0.1810 0.3344 H 0 0 0 0 0 0 0.5793 0.3055 0.1549 H 0 0 0 0 0 0 1.0056 -1.0280 1.2278 H 0 0 0 0 0 0 -0.4590 -0.6259 -2.7727 H 0 0 0 0 0 0 0.7645 -0.0590 -3.9101 H 0 0 0 0 0 0 -2.6329 -1.6956 -0.3219 H 0 0 0 0 0 0 -5.0234 -2.2960 -0.1951 H 0 0 0 0 0 0 -1.8411 -5.3995 -2.4228 H 0 0 0 0 0 0 -6.9504 -4.5759 -3.4545 H 0 0 0 0 0 0 -8.4006 -4.1678 -2.5217 H 0 0 0 0 0 0 -7.1338 -2.9409 -2.7534 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC03503337 > 2_R_7_4_1_3 > -76.1429 > 6.77265e-05 > 1 > 2_R_7_4_1_3 > 2_R_7_4_1_3 > ZINC03503337-1373 $$$$ ZINC03503393 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 0.6578 -7.1251 -1.7329 C 0 0 0 0 0 0 1.8283 -6.0327 -0.8573 S 0 0 0 0 0 0 3.1880 -6.5360 -1.0852 O 0 0 0 0 0 0 1.3292 -5.9156 0.5198 O 0 0 0 0 0 0 1.6616 -4.4151 -1.6241 C 0 0 0 0 0 0 0.7887 -3.4861 -1.0201 C 0 0 0 0 0 0 0.6449 -2.1915 -1.5573 C 0 0 0 0 0 0 1.3731 -1.8117 -2.7099 C 0 0 0 0 0 0 2.2306 -2.7577 -3.3179 C 0 0 0 0 0 0 2.3739 -4.0611 -2.7924 C 0 0 0 0 0 0 3.2463 -5.0143 -3.4837 N 0 3 0 0 0 0 4.4234 -4.7030 -3.6199 O 0 0 0 0 0 0 2.7200 -6.0054 -3.9765 O 0 5 0 0 0 0 1.2559 -0.4499 -3.3071 C 0 0 0 0 0 0 1.7796 -0.1329 -4.3740 O 0 0 0 0 0 0 0.5305 0.3904 -2.5545 O 0 0 0 0 0 0 0.2988 1.7180 -3.0164 C 0 0 0 0 0 0 -0.4839 2.4953 -1.9567 C 0 0 0 0 0 0 -1.1622 3.4673 -2.2612 O 0 0 0 0 0 0 -0.4008 2.0918 -0.6925 N 0 0 0 0 0 0 0.9482 -7.2277 -2.7751 H 0 0 0 0 0 0 0.6930 -8.1020 -1.2549 H 0 0 0 0 0 0 -0.3455 -6.7139 -1.6534 H 0 0 0 0 0 0 0.2421 -3.7658 -0.1302 H 0 0 0 0 0 0 -0.0287 -1.4995 -1.0716 H 0 0 0 0 0 0 2.7887 -2.4922 -4.2062 H 0 0 0 0 0 0 1.2403 2.2367 -3.2065 H 0 0 0 0 0 0 -0.2706 1.7046 -3.9478 H 0 0 0 0 0 0 0.1593 1.2853 -0.4686 H 0 0 0 0 0 0 -0.9100 2.6057 0.0084 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M CHG 2 11 1 13 -1 M END > ZINC03503393 > -74.057 > 0.000116269 > 1 > ZINC03503393-1374 $$$$ ZINC03511566 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 9.4963 7.1385 -2.1422 C 0 0 0 0 0 0 9.0616 6.8265 -0.9125 C 0 0 0 0 0 0 7.8256 7.4183 -0.2709 C 0 0 0 0 0 0 6.8459 6.3756 -0.0056 N 0 0 0 0 0 0 5.7027 6.5929 0.6595 C 0 0 0 0 0 0 5.4121 7.6982 1.1088 O 0 0 0 0 0 0 4.9645 5.4767 0.7501 N 0 0 0 0 0 0 3.7671 5.3140 1.3418 C 0 0 0 0 0 0 3.1180 6.1793 1.9249 O 0 0 0 0 0 0 3.1923 3.9078 1.2498 C 0 0 0 0 0 0 2.7540 3.4520 -0.4535 S 0 0 0 0 0 0 2.0369 1.8838 -0.1209 C 0 0 0 0 0 0 1.0686 1.3776 -0.8943 N 0 0 0 0 0 0 0.6433 1.8023 -1.6990 H 0 0 0 0 0 0 0.8208 0.2009 -0.3175 C 0 0 0 0 0 0 1.5739 -0.0490 0.7478 N 0 0 0 0 0 0 2.3826 1.0670 0.8798 N 0 0 0 0 0 0 -0.1399 -0.6467 -0.8218 N 0 0 0 0 0 0 10.3902 6.6878 -2.5484 H 0 0 0 0 0 0 8.9675 7.8490 -2.7614 H 0 0 0 0 0 0 9.6191 6.1143 -0.3198 H 0 0 0 0 0 0 7.3839 8.1797 -0.9169 H 0 0 0 0 0 0 8.1093 7.9127 0.6604 H 0 0 0 0 0 0 7.0523 5.4626 -0.3731 H 0 0 0 0 0 0 5.3335 4.6499 0.3201 H 0 0 0 0 0 0 2.3004 3.8446 1.8750 H 0 0 0 0 0 0 3.9125 3.1960 1.6545 H 0 0 0 0 0 0 -0.7231 -0.4384 -1.6162 H 0 0 0 0 0 0 -0.3086 -1.5232 -0.3477 H 0 0 0 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC03511566 > -73.6678 > 0.000146786 > 1 > ZINC03511566-1375 $$$$ ZINC03513018 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.1157 1.5408 -2.5403 C 0 0 0 0 0 0 3.2568 2.2062 -1.6424 C 0 0 0 0 0 0 2.2026 1.5108 -1.0245 C 0 0 0 0 0 0 2.0236 0.1369 -1.2941 C 0 0 0 0 0 0 2.8835 -0.5344 -2.1844 C 0 0 0 0 0 0 3.9367 0.1626 -2.8216 C 0 0 0 0 0 0 4.8263 -0.5800 -3.7623 C 0 0 0 0 0 0 4.6783 -1.7788 -4.0046 O 0 0 0 0 0 0 5.9535 0.2118 -4.4333 C 0 0 0 0 0 0 6.9755 -0.7862 -5.5667 S 0 0 0 0 0 0 8.0809 0.4762 -6.0780 C 0 0 0 0 0 0 9.0673 0.2284 -6.9471 N 0 0 0 0 0 0 9.2849 -0.6487 -7.3857 H 0 0 0 0 0 0 9.6578 1.4186 -7.0656 C 0 0 0 0 0 0 9.1002 2.3743 -6.3295 N 0 0 0 0 0 0 8.0532 1.7510 -5.6731 N 0 0 0 0 0 0 10.7466 1.5911 -7.8909 N 0 0 0 0 0 0 0.9930 -0.5584 -0.6302 N 0 0 0 0 0 0 0.0568 0.0667 0.0898 C 0 0 0 0 0 0 -0.8026 -0.5529 0.7096 O 0 0 0 0 0 0 0.0730 1.6077 0.0761 C 0 0 0 0 0 0 1.3851 2.1588 -0.1269 O 0 0 0 0 0 0 4.9100 2.1132 -2.9972 H 0 0 0 0 0 0 3.4045 3.2544 -1.4258 H 0 0 0 0 0 0 2.7395 -1.5883 -2.3806 H 0 0 0 0 0 0 5.5178 1.0404 -4.9914 H 0 0 0 0 0 0 6.5964 0.6330 -3.6605 H 0 0 0 0 0 0 11.1607 0.8580 -8.4436 H 0 0 0 0 0 0 11.1677 2.5074 -7.9544 H 0 0 0 0 0 0 0.9601 -1.5635 -0.6803 H 0 0 0 0 0 0 -0.5906 1.9600 -0.7139 H 0 0 0 0 0 0 -0.3241 1.9814 1.0201 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC03513018 > -24.2836 > 8.10218e-05 > 1 > ZINC03513018-1376 $$$$ ZINC03513019 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 8.1869 8.1560 0.9491 C 0 0 0 0 0 0 7.7337 7.4020 -0.3179 C 0 0 0 0 0 0 8.9141 6.5663 -0.8435 C 0 0 0 0 0 0 7.3032 8.3957 -1.4162 C 0 0 0 0 0 0 6.6480 6.4628 -0.0073 N 0 0 0 0 0 0 5.4212 6.7329 0.4787 C 0 0 0 0 0 0 5.0421 7.8723 0.7355 O 0 0 0 0 0 0 4.7004 5.6108 0.6324 N 0 0 0 0 0 0 3.4413 5.4825 1.0897 C 0 0 0 0 0 0 2.7038 6.3915 1.4634 O 0 0 0 0 0 0 2.9147 4.0550 1.1228 C 0 0 0 0 0 0 2.7084 3.3574 -0.5420 S 0 0 0 0 0 0 1.9907 1.8209 -0.0862 C 0 0 0 0 0 0 1.1324 1.1817 -0.8904 N 0 0 0 0 0 0 0.7965 1.4809 -1.7884 H 0 0 0 0 0 0 0.8433 0.0825 -0.1926 C 0 0 0 0 0 0 1.4698 0.0031 0.9762 N 0 0 0 0 0 0 2.2326 1.1561 1.0485 N 0 0 0 0 0 0 -0.0320 -0.8592 -0.6849 N 0 0 0 0 0 0 8.4688 7.4688 1.7474 H 0 0 0 0 0 0 9.0497 8.7906 0.7438 H 0 0 0 0 0 0 7.4032 8.8068 1.3391 H 0 0 0 0 0 0 8.6467 6.0126 -1.7446 H 0 0 0 0 0 0 9.7646 7.2010 -1.0969 H 0 0 0 0 0 0 9.2607 5.8463 -0.1009 H 0 0 0 0 0 0 6.4993 9.0520 -1.0803 H 0 0 0 0 0 0 8.1317 9.0396 -1.7130 H 0 0 0 0 0 0 6.9526 7.8801 -2.3107 H 0 0 0 0 0 0 6.8720 5.4990 -0.1843 H 0 0 0 0 0 0 5.1361 4.7471 0.3705 H 0 0 0 0 0 0 1.9517 4.0410 1.6355 H 0 0 0 0 0 0 3.5928 3.4333 1.7082 H 0 0 0 0 0 0 -0.5213 -0.7788 -1.5617 H 0 0 0 0 0 0 -0.2371 -1.6714 -0.1194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC03513019 > -65.5716 > 0.000102829 > 1 > ZINC03513019-1377 $$$$ ZINC03513023 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 7.6941 7.9126 1.7150 C 0 0 0 0 0 0 7.8834 7.3115 0.3140 C 0 0 0 0 0 0 9.2591 6.6469 0.1666 C 0 0 0 0 0 0 6.8348 6.3329 0.0349 N 0 0 0 0 0 0 5.6473 6.6195 -0.5240 C 0 0 0 0 0 0 5.3339 7.7623 -0.8463 O 0 0 0 0 0 0 4.8917 5.5197 -0.6651 N 0 0 0 0 0 0 3.6529 5.4187 -1.1807 C 0 0 0 0 0 0 2.9732 6.3376 -1.6319 O 0 0 0 0 0 0 3.0705 4.0126 -1.1783 C 0 0 0 0 0 0 2.7510 3.4016 0.5027 S 0 0 0 0 0 0 1.9944 1.8746 0.0786 C 0 0 0 0 0 0 1.0757 1.3043 0.8677 N 0 0 0 0 0 0 0.7116 1.6551 1.7355 H 0 0 0 0 0 0 0.7752 0.1871 0.2041 C 0 0 0 0 0 0 1.4504 0.0328 -0.9295 N 0 0 0 0 0 0 2.2610 1.1519 -1.0144 N 0 0 0 0 0 0 -0.1583 -0.6983 0.6940 N 0 0 0 0 0 0 7.7421 7.1498 2.4926 H 0 0 0 0 0 0 8.4640 8.6546 1.9294 H 0 0 0 0 0 0 6.7297 8.4158 1.7990 H 0 0 0 0 0 0 7.8262 8.1206 -0.4184 H 0 0 0 0 0 0 9.3970 6.2431 -0.8373 H 0 0 0 0 0 0 10.0591 7.3687 0.3364 H 0 0 0 0 0 0 9.3943 5.8327 0.8792 H 0 0 0 0 0 0 7.0445 5.3801 0.2784 H 0 0 0 0 0 0 5.2802 4.6539 -0.3425 H 0 0 0 0 0 0 3.7515 3.3386 -1.6988 H 0 0 0 0 0 0 2.1351 4.0122 -1.7401 H 0 0 0 0 0 0 -0.6831 -0.5612 1.5427 H 0 0 0 0 0 0 -0.3694 -1.5264 0.1544 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03513023 > -67.9684 > 0.000103712 > 1 > ZINC03513023-1378 $$$$ ZINC03524592 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 1.3318 5.4016 1.0391 C 0 0 0 0 0 0 1.1333 3.9830 0.7707 N 0 0 0 0 0 0 1.2044 3.4553 -0.4589 C 0 0 0 0 0 0 1.4454 4.1433 -1.4470 O 0 0 0 0 0 0 0.9869 2.1323 -0.4417 N 0 0 0 0 0 0 0.9614 1.2730 -1.4777 C 0 0 0 0 0 0 1.1370 1.5614 -2.6592 O 0 0 0 0 0 0 0.7108 -0.1868 -1.1230 C 0 0 0 0 0 0 -0.3693 -0.4320 0.3227 S 0 0 0 0 0 0 -0.6198 -2.1918 0.2684 C 0 0 0 0 0 0 0.2580 -2.9112 -0.4250 N 0 0 0 0 0 0 0.0491 -4.2273 -0.4391 C 0 0 0 0 0 0 -1.0202 -4.8241 0.2364 C 0 0 0 0 0 0 -1.8628 -3.9514 0.9329 C 0 0 0 0 0 0 -1.6667 -2.6333 0.9549 N 0 0 0 0 0 0 -2.9153 -4.3967 1.6194 N 0 0 0 0 0 0 0.9254 -4.9497 -1.1371 N 0 0 0 0 0 0 2.3270 5.7189 0.7228 H 0 0 0 0 0 0 0.5972 6.0028 0.5005 H 0 0 0 0 0 0 1.2287 5.6080 2.1042 H 0 0 0 0 0 0 0.9301 3.3946 1.5613 H 0 0 0 0 0 0 0.8039 1.7073 0.4482 H 0 0 0 0 0 0 0.2560 -0.6778 -1.9844 H 0 0 0 0 0 0 1.6697 -0.6749 -0.9485 H 0 0 0 0 0 0 -1.1825 -5.8906 0.2244 H 0 0 0 0 0 0 -3.5220 -3.7360 2.0806 H 0 0 0 0 0 0 -3.1851 -5.3669 1.6349 H 0 0 0 0 0 0 0.8216 -5.9419 -1.2765 H 0 0 0 0 0 0 1.6495 -4.4809 -1.6601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC03524592 > -188.75 > 0.000168562 > 1 > ZINC03524592-1379 $$$$ ZINC03524594 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 2.3443 5.4754 1.9140 C 0 0 0 0 0 0 1.8890 5.2958 0.4628 C 0 0 0 0 0 0 1.5805 3.9310 0.2332 O 0 0 0 0 0 0 1.1564 3.5609 -0.9817 C 0 0 0 0 0 0 1.0078 4.3069 -1.9484 O 0 0 0 0 0 0 0.9437 2.2424 -0.9016 N 0 0 0 0 0 0 0.4974 1.4080 -1.8550 C 0 0 0 0 0 0 0.2025 1.7250 -3.0054 O 0 0 0 0 0 0 0.3782 -0.0546 -1.4519 C 0 0 0 0 0 0 -0.2720 -0.3009 0.2298 S 0 0 0 0 0 0 -0.4992 -2.0639 0.2526 C 0 0 0 0 0 0 0.1848 -2.7780 -0.6376 N 0 0 0 0 0 0 0.0006 -4.0969 -0.5899 C 0 0 0 0 0 0 -0.8515 -4.7025 0.3391 C 0 0 0 0 0 0 -1.5032 -3.8350 1.2219 C 0 0 0 0 0 0 -1.3298 -2.5143 1.1854 N 0 0 0 0 0 0 -2.3390 -4.2884 2.1564 N 0 0 0 0 0 0 0.6819 -4.8137 -1.4839 N 0 0 0 0 0 0 2.5876 6.5185 2.1165 H 0 0 0 0 0 0 1.5619 5.1734 2.6106 H 0 0 0 0 0 0 3.2320 4.8783 2.1234 H 0 0 0 0 0 0 2.6755 5.6172 -0.2219 H 0 0 0 0 0 0 1.0105 5.9118 0.2643 H 0 0 0 0 0 0 1.1284 1.8298 -0.0042 H 0 0 0 0 0 0 -0.2824 -0.5587 -2.1586 H 0 0 0 0 0 0 1.3572 -0.5258 -1.5384 H 0 0 0 0 0 0 -0.9941 -5.7712 0.3752 H 0 0 0 0 0 0 -2.8153 -3.6313 2.7555 H 0 0 0 0 0 0 -2.5768 -5.2625 2.2498 H 0 0 0 0 0 0 0.5611 -5.8083 -1.5868 H 0 0 0 0 0 0 1.2406 -4.3394 -2.1770 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03524594 > -188.298 > 9.49707e-05 > 1 > ZINC03524594-1380 $$$$ ZINC03524595 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 2.3942 6.3637 -2.5538 C 0 0 0 0 0 0 2.9040 5.5835 -1.5895 C 0 0 0 0 0 0 2.2682 5.3844 -0.2309 C 0 0 0 0 0 0 1.8979 3.9895 -0.0464 N 0 0 0 0 0 0 1.4175 3.5017 1.1058 C 0 0 0 0 0 0 1.2751 4.2067 2.1013 O 0 0 0 0 0 0 1.1346 2.1945 1.0078 N 0 0 0 0 0 0 0.6234 1.3740 1.9445 C 0 0 0 0 0 0 0.3159 1.6907 3.0913 O 0 0 0 0 0 0 0.4394 -0.0786 1.5255 C 0 0 0 0 0 0 0.0454 -0.3062 -0.2380 S 0 0 0 0 0 0 -0.3294 -2.0439 -0.2838 C 0 0 0 0 0 0 0.1253 -2.7920 0.7176 N 0 0 0 0 0 0 -0.1634 -4.0912 0.6502 C 0 0 0 0 0 0 -0.8927 -4.6435 -0.4077 C 0 0 0 0 0 0 -1.3033 -3.7449 -1.3979 C 0 0 0 0 0 0 -1.0227 -2.4432 -1.3432 N 0 0 0 0 0 0 -2.0019 -4.1475 -2.4595 N 0 0 0 0 0 0 0.2877 -4.8421 1.6551 N 0 0 0 0 0 0 1.4705 6.9055 -2.4081 H 0 0 0 0 0 0 2.8944 6.4731 -3.5051 H 0 0 0 0 0 0 3.8324 5.0594 -1.7693 H 0 0 0 0 0 0 1.3831 6.0149 -0.1242 H 0 0 0 0 0 0 2.9757 5.6905 0.5425 H 0 0 0 0 0 0 1.9847 3.3914 -0.8504 H 0 0 0 0 0 0 1.3060 1.7522 0.1240 H 0 0 0 0 0 0 1.3461 -0.6317 1.7706 H 0 0 0 0 0 0 -0.3669 -0.5096 2.1206 H 0 0 0 0 0 0 -1.1206 -5.6968 -0.4588 H 0 0 0 0 0 0 -2.3123 -3.4666 -3.1359 H 0 0 0 0 0 0 -2.3094 -5.0988 -2.5809 H 0 0 0 0 0 0 0.0643 -5.8202 1.7441 H 0 0 0 0 0 0 0.7583 -4.4011 2.4308 H 0 0 0 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03524595 > -190.663 > 0.000107857 > 1 > ZINC03524595-1381 $$$$ ZINC03524596 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 2.3891 5.6732 1.8287 C 0 0 0 0 0 0 2.0424 5.3929 0.3621 C 0 0 0 0 0 0 1.7026 3.9889 0.1673 N 0 0 0 0 0 0 1.3592 3.4743 -1.0224 C 0 0 0 0 0 0 1.3098 4.1628 -2.0382 O 0 0 0 0 0 0 1.0961 2.1622 -0.9351 N 0 0 0 0 0 0 0.7063 1.3182 -1.9087 C 0 0 0 0 0 0 0.5156 1.6134 -3.0862 O 0 0 0 0 0 0 0.5110 -0.1331 -1.4900 C 0 0 0 0 0 0 -0.0636 -0.3480 0.2248 S 0 0 0 0 0 0 -0.4014 -2.0936 0.2569 C 0 0 0 0 0 0 0.1728 -2.8428 -0.6801 N 0 0 0 0 0 0 -0.0918 -4.1477 -0.6240 C 0 0 0 0 0 0 -0.9153 -4.7043 0.3599 C 0 0 0 0 0 0 -1.4480 -3.8036 1.2882 C 0 0 0 0 0 0 -1.1929 -2.4963 1.2437 N 0 0 0 0 0 0 -2.2449 -4.2097 2.2767 N 0 0 0 0 0 0 0.4793 -4.8999 -1.5648 N 0 0 0 0 0 0 1.5493 5.4484 2.4871 H 0 0 0 0 0 0 3.2464 5.0840 2.1558 H 0 0 0 0 0 0 2.6421 6.7248 1.9682 H 0 0 0 0 0 0 2.8859 5.6550 -0.2799 H 0 0 0 0 0 0 1.2026 6.0166 0.0490 H 0 0 0 0 0 0 1.7294 3.3975 0.9804 H 0 0 0 0 0 0 1.1819 1.7347 -0.0318 H 0 0 0 0 0 0 -0.2174 -0.5905 -2.1610 H 0 0 0 0 0 0 1.4508 -0.6676 -1.6292 H 0 0 0 0 0 0 -1.1233 -5.7620 0.4026 H 0 0 0 0 0 0 -2.6396 -3.5284 2.9071 H 0 0 0 0 0 0 -2.5409 -5.1669 2.3799 H 0 0 0 0 0 0 0.2899 -5.8844 -1.6614 H 0 0 0 0 0 0 1.0195 -4.4576 -2.2930 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC03524596 > -186.506 > 8.36605e-05 > 1 > ZINC03524596-1382 $$$$ ZINC03524853 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -7.0878 -1.0960 0.0396 C 0 0 0 0 0 0 -6.6111 0.1627 0.4197 C 0 0 0 0 0 0 -5.3206 0.4915 0.3480 N 0 0 0 0 0 0 -4.5052 -0.4542 -0.1096 C 0 0 0 0 0 0 -4.8290 -1.6807 -0.5006 N 0 0 0 0 0 0 -6.1219 -1.9958 -0.4237 C 0 0 0 0 0 0 -6.4473 -3.2278 -0.8164 N 0 0 0 0 0 0 -2.7727 -0.0648 -0.2244 S 0 0 0 0 0 0 -2.7457 1.6543 0.3862 C 0 0 0 0 0 0 -1.3626 2.2981 0.4136 C 0 0 0 0 0 0 -1.2393 3.4549 0.8090 O 0 0 0 0 0 0 -0.3274 1.5569 -0.0032 N 0 0 0 0 0 0 1.0343 1.9781 -0.0522 C 0 0 0 0 0 0 1.8979 1.4450 -1.1757 C 0 0 0 0 0 0 2.1036 0.9434 0.2275 C 0 0 0 0 0 0 -7.4300 1.1100 0.8783 N 0 0 0 0 0 0 -8.1327 -1.3566 0.0996 H 0 0 0 0 0 0 -7.3920 -3.5758 -0.8023 H 0 0 0 0 0 0 -5.7229 -3.8483 -1.1445 H 0 0 0 0 0 0 -3.1553 1.6813 1.3963 H 0 0 0 0 0 0 -3.3952 2.2663 -0.2402 H 0 0 0 0 0 0 -0.5520 0.6191 -0.3055 H 0 0 0 0 0 0 1.2515 2.9937 0.2790 H 0 0 0 0 0 0 1.4440 0.7635 -1.8929 H 0 0 0 0 0 0 2.6525 2.1136 -1.5861 H 0 0 0 0 0 0 2.9957 1.2769 0.7546 H 0 0 0 0 0 0 1.7875 -0.0741 0.4502 H 0 0 0 0 0 0 -7.0549 2.0076 1.1443 H 0 0 0 0 0 0 -8.4229 0.9723 0.9747 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 18 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 9 21 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 M END > ZINC03524853 > -152.604 > 0.000136182 > 1 > ZINC03524853-1383 $$$$ ZINC03524858 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 1.6999 4.0237 0.8772 C 0 0 0 0 0 0 0.6839 3.6177 -0.1978 C 0 0 0 0 0 0 0.4617 2.1771 -0.1985 N 0 0 0 0 0 0 1.1799 1.2797 -0.8870 C 0 0 0 0 0 0 2.1261 1.5980 -1.6026 O 0 0 0 0 0 0 0.7882 -0.1894 -0.7592 C 0 0 0 0 0 0 -0.6502 -0.5012 0.3188 S 0 0 0 0 0 0 -0.7854 -2.2727 0.2248 C 0 0 0 0 0 0 0.0888 -2.9186 -0.5417 N 0 0 0 0 0 0 -0.0446 -4.2447 -0.5872 C 0 0 0 0 0 0 -1.0391 -4.9244 0.1235 C 0 0 0 0 0 0 -1.8916 -4.1230 0.8904 C 0 0 0 0 0 0 -1.7699 -2.7967 0.9451 N 0 0 0 0 0 0 -2.8804 -4.6491 1.6139 N 0 0 0 0 0 0 0.8314 -4.8932 -1.3553 N 0 0 0 0 0 0 2.6713 3.5627 0.6929 H 0 0 0 0 0 0 1.8453 5.1041 0.8847 H 0 0 0 0 0 0 1.3689 3.7253 1.8722 H 0 0 0 0 0 0 1.0228 3.9500 -1.1813 H 0 0 0 0 0 0 -0.2690 4.1151 -0.0151 H 0 0 0 0 0 0 -0.3003 1.8057 0.3531 H 0 0 0 0 0 0 0.5777 -0.5756 -1.7567 H 0 0 0 0 0 0 1.6478 -0.7398 -0.3762 H 0 0 0 0 0 0 -1.1425 -5.9972 0.0831 H 0 0 0 0 0 0 -3.4747 -4.0386 2.1538 H 0 0 0 0 0 0 -3.0677 -5.6377 1.6488 H 0 0 0 0 0 0 0.8240 -5.8942 -1.4652 H 0 0 0 0 0 0 1.5360 -4.3732 -1.8558 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 M END > ZINC03524858 > -167.877 > 0.000109344 > 1 > ZINC03524858-1384 $$$$ ZINC03524859 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 1.8065 4.8225 -1.7516 C 0 0 0 0 0 0 1.9349 3.9839 -0.7123 C 0 0 0 0 0 0 0.8143 3.6173 0.2390 C 0 0 0 0 0 0 0.5690 2.1821 0.2299 N 0 0 0 0 0 0 1.2611 1.2697 0.9250 C 0 0 0 0 0 0 2.2013 1.5700 1.6563 O 0 0 0 0 0 0 0.8492 -0.1925 0.7826 C 0 0 0 0 0 0 -0.5771 -0.4766 -0.3187 S 0 0 0 0 0 0 -0.7441 -2.2458 -0.2321 C 0 0 0 0 0 0 0.1140 -2.9099 0.5372 N 0 0 0 0 0 0 -0.0429 -4.2335 0.5767 C 0 0 0 0 0 0 -1.0447 -4.8931 -0.1427 C 0 0 0 0 0 0 -1.8783 -4.0740 -0.9117 C 0 0 0 0 0 0 -1.7331 -2.7499 -0.9604 N 0 0 0 0 0 0 -2.8716 -4.5800 -1.6433 N 0 0 0 0 0 0 0.8169 -4.9002 1.3476 N 0 0 0 0 0 0 0.8637 5.2978 -1.9798 H 0 0 0 0 0 0 2.6483 5.0448 -2.3912 H 0 0 0 0 0 0 2.8952 3.5281 -0.5115 H 0 0 0 0 0 0 -0.1036 4.1362 -0.0389 H 0 0 0 0 0 0 1.0753 3.9520 1.2451 H 0 0 0 0 0 0 -0.1831 1.8279 -0.3455 H 0 0 0 0 0 0 1.7061 -0.7539 0.4095 H 0 0 0 0 0 0 0.6177 -0.5810 1.7746 H 0 0 0 0 0 0 -1.1670 -5.9641 -0.1072 H 0 0 0 0 0 0 -3.4512 -3.9571 -2.1850 H 0 0 0 0 0 0 -3.0754 -5.5651 -1.6840 H 0 0 0 0 0 0 0.7899 -5.9011 1.4552 H 0 0 0 0 0 0 1.5263 -4.3944 1.8557 H 0 0 0 0 0 0 1 2 2 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 M END > ZINC03524859 > -170.056 > 8.89584e-05 > 1 > ZINC03524859-1385 $$$$ ZINC03524860 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 1.8336 3.5509 -1.9224 C 0 0 0 0 0 0 2.1590 3.9790 -0.4804 C 0 0 0 0 0 0 2.5028 5.4739 -0.4205 C 0 0 0 0 0 0 1.0219 3.6387 0.5044 C 0 0 0 0 0 0 0.6971 2.2182 0.4897 N 0 0 0 0 0 0 1.3177 1.2727 1.2064 C 0 0 0 0 0 0 2.2301 1.5271 1.9883 O 0 0 0 0 0 0 0.8545 -0.1694 1.0249 C 0 0 0 0 0 0 -0.3868 -0.4063 -0.2908 S 0 0 0 0 0 0 -0.6120 -2.1704 -0.2491 C 0 0 0 0 0 0 0.0098 -2.8490 0.7111 N 0 0 0 0 0 0 -0.1861 -4.1680 0.7124 C 0 0 0 0 0 0 -0.9946 -4.8084 -0.2322 C 0 0 0 0 0 0 -1.5900 -3.9751 -1.1853 C 0 0 0 0 0 0 -1.4029 -2.6554 -1.1987 N 0 0 0 0 0 0 -2.3836 -4.4622 -2.1397 N 0 0 0 0 0 0 0.4379 -4.8496 1.6738 N 0 0 0 0 0 0 0.9283 4.0369 -2.2870 H 0 0 0 0 0 0 2.6464 3.8112 -2.6009 H 0 0 0 0 0 0 1.6878 2.4730 -1.9986 H 0 0 0 0 0 0 3.0488 3.4304 -0.1648 H 0 0 0 0 0 0 2.7838 5.7713 0.5905 H 0 0 0 0 0 0 3.3423 5.7117 -1.0745 H 0 0 0 0 0 0 1.6571 6.0907 -0.7262 H 0 0 0 0 0 0 0.1214 4.1974 0.2473 H 0 0 0 0 0 0 1.2928 3.9449 1.5172 H 0 0 0 0 0 0 -0.0326 1.9001 -0.1331 H 0 0 0 0 0 0 1.7284 -0.7829 0.8042 H 0 0 0 0 0 0 0.4457 -0.5211 1.9723 H 0 0 0 0 0 0 -1.1497 -5.8757 -0.2264 H 0 0 0 0 0 0 -2.7940 -3.8298 -2.8097 H 0 0 0 0 0 0 -2.5956 -5.4424 -2.2286 H 0 0 0 0 0 0 0.3680 -5.8499 1.7663 H 0 0 0 0 0 0 1.0187 -4.3584 2.3362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 M END > ZINC03524860 > -171.433 > 8.68288e-05 > 1 > ZINC03524860-1386 $$$$ ZINC03531497 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.5392 -0.6795 0.0581 C 0 0 0 0 0 0 0.8595 0.4275 -0.4602 C 0 0 0 0 0 0 1.3664 1.6609 -0.4236 N 0 0 0 0 0 0 2.5657 1.7780 0.1388 C 0 0 0 0 0 0 3.3105 0.8137 0.6645 N 0 0 0 0 0 0 2.7920 -0.4138 0.6213 C 0 0 0 0 0 0 3.5399 -1.3831 1.1492 N 0 0 0 0 0 0 3.2858 3.4036 0.2128 S 0 0 0 0 0 0 1.9912 4.4110 -0.5844 C 0 0 0 0 0 0 2.3206 5.8976 -0.6754 C 0 0 0 0 0 0 1.5525 6.6629 -1.2514 O 0 0 0 0 0 0 3.4615 6.3174 -0.1123 N 0 0 0 0 0 0 3.9207 7.7028 -0.0879 C 0 0 2 0 0 0 3.0951 8.3455 0.2277 H 0 0 0 0 0 0 4.4042 8.1874 -1.4713 C 0 0 0 0 0 0 5.1986 9.4868 -1.2872 C 0 0 0 0 0 0 5.9094 9.4242 0.3829 S 0 0 0 0 0 0 5.3732 10.5475 1.1597 O 0 0 0 0 0 0 7.3508 9.1660 0.2887 O 0 0 0 0 0 0 5.0755 7.8963 0.9023 C 0 0 0 0 0 0 -0.3430 0.3071 -1.0237 N 0 0 0 0 0 0 1.1247 -1.6748 0.0258 H 0 0 0 0 0 0 3.2503 -2.3472 1.1729 H 0 0 0 0 0 0 4.4381 -1.1533 1.5466 H 0 0 0 0 0 0 1.8150 4.0346 -1.5925 H 0 0 0 0 0 0 1.0581 4.2987 -0.0317 H 0 0 0 0 0 0 4.0197 5.6005 0.3310 H 0 0 0 0 0 0 5.0630 7.4338 -1.9052 H 0 0 0 0 0 0 3.5754 8.3234 -2.1675 H 0 0 0 0 0 0 4.5518 10.3627 -1.3203 H 0 0 0 0 0 0 6.0017 9.6151 -2.0111 H 0 0 0 0 0 0 4.7548 8.0122 1.9368 H 0 0 0 0 0 0 5.8234 7.1073 0.8440 H 0 0 0 0 0 0 -0.8102 1.1244 -1.3853 H 0 0 0 0 0 0 -0.8219 -0.5756 -1.1009 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03531497 > 13_R_12_20_15_14 > -212.898 > 0.000112067 > 1 > 13_R_12_20_15_14 > 13_R_12_20_15_14 > ZINC03531497-1387 $$$$ ZINC03535236 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -1.2099 0.1860 5.6186 C 0 0 0 0 0 0 -1.0357 0.3685 4.0977 C 0 0 0 0 0 0 -2.2636 -0.2027 3.3543 C 0 0 0 0 0 0 -0.6488 1.8214 3.6762 C 0 0 1 0 0 0 -1.7597 2.8319 4.0470 C 0 0 0 0 0 0 0.6093 2.2071 4.3541 C 0 0 0 0 0 0 1.5938 2.4970 4.8882 N 0 0 0 0 0 0 -0.4496 1.8124 2.2267 N 0 0 0 0 0 0 0.0493 2.7957 1.4662 C 0 0 0 0 0 0 0.3446 3.8983 1.9130 O 0 0 0 0 0 0 0.2309 2.5021 -0.0221 C 0 0 0 0 0 0 0.1097 0.7324 -0.4628 S 0 0 0 0 0 0 0.4228 0.8670 -2.1880 C 0 0 0 0 0 0 0.6639 -0.2156 -2.9373 N 0 0 0 0 0 0 0.7026 -1.1726 -2.6359 H 0 0 0 0 0 0 0.8392 0.3038 -4.1535 C 0 0 0 0 0 0 0.7186 1.6257 -4.1985 N 0 0 0 0 0 0 0.4417 2.0010 -2.8954 N 0 0 0 0 0 0 1.1178 -0.5014 -5.2352 N 0 0 0 0 0 0 -2.0812 0.7205 5.9969 H 0 0 0 0 0 0 -1.3446 -0.8663 5.8714 H 0 0 0 0 0 0 -0.3383 0.5352 6.1736 H 0 0 0 0 0 0 -0.1886 -0.2639 3.8238 H 0 0 0 0 0 0 -2.1425 -0.1909 2.2715 H 0 0 0 0 0 0 -2.4379 -1.2411 3.6386 H 0 0 0 0 0 0 -3.1723 0.3499 3.5931 H 0 0 0 0 0 0 -2.6977 2.6223 3.5346 H 0 0 0 0 0 0 -1.9552 2.8376 5.1187 H 0 0 0 0 0 0 -1.4703 3.8509 3.7878 H 0 0 0 0 0 0 -0.6264 0.9433 1.7468 H 0 0 0 0 0 0 1.2055 2.8822 -0.3316 H 0 0 0 0 0 0 -0.5210 3.0672 -0.5740 H 0 0 0 0 0 0 1.2208 -1.5021 -5.1886 H 0 0 0 0 0 0 1.2522 -0.0682 -6.1384 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 3 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC03535236 > 4_S_8_6_2_5 > -54.7395 > 7.89693e-05 > 1 > 4_S_8_6_2_5 > 4_S_8_6_2_5 > ZINC03535236-1388 $$$$ ZINC03535504 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 -1.4511 0.7159 -1.4070 C 0 0 0 0 0 0 -0.2546 1.6361 -1.0771 C 0 0 0 0 0 0 -0.5823 3.0691 -1.5441 C 0 0 0 0 0 0 0.1862 1.5540 0.4193 C 0 0 1 0 0 0 1.4819 2.3664 0.6458 C 0 0 0 0 0 0 -0.8843 2.0728 1.3004 C 0 0 0 0 0 0 -1.7275 2.4802 1.9805 N 0 0 0 0 0 0 0.4479 0.1447 0.7138 N 0 0 0 0 0 0 0.6764 -0.4117 1.9108 C 0 0 0 0 0 0 0.7958 0.2457 2.9390 O 0 0 0 0 0 0 0.7922 -1.9315 1.9649 C 0 0 0 0 0 0 0.5412 -2.7618 0.3597 S 0 0 0 0 0 0 0.6599 -4.4747 0.8270 C 0 0 0 0 0 0 0.3850 -5.3379 -0.1428 N 0 0 0 0 0 0 0.4708 -6.6278 0.1834 C 0 0 0 0 0 0 0.8288 -7.0554 1.4664 C 0 0 0 0 0 0 1.0939 -6.0412 2.3924 C 0 0 0 0 0 0 1.0122 -4.7470 2.0796 N 0 0 0 0 0 0 1.4458 -6.3170 3.6485 N 0 0 0 0 0 0 0.1943 -7.4963 -0.7898 N 0 0 0 0 0 0 -1.7352 0.8032 -2.4563 H 0 0 0 0 0 0 -1.2316 -0.3374 -1.2325 H 0 0 0 0 0 0 -2.3282 0.9736 -0.8115 H 0 0 0 0 0 0 0.5817 1.2935 -1.6892 H 0 0 0 0 0 0 0.2799 3.7313 -1.4746 H 0 0 0 0 0 0 -0.8960 3.0790 -2.5885 H 0 0 0 0 0 0 -1.3904 3.5103 -0.9591 H 0 0 0 0 0 0 2.2829 2.0454 -0.0201 H 0 0 0 0 0 0 1.3203 3.4323 0.4889 H 0 0 0 0 0 0 1.8440 2.2675 1.6695 H 0 0 0 0 0 0 0.3493 -0.5079 -0.0501 H 0 0 0 0 0 0 1.7774 -2.1899 2.3540 H 0 0 0 0 0 0 0.0570 -2.3044 2.6789 H 0 0 0 0 0 0 0.8975 -8.1005 1.7244 H 0 0 0 0 0 0 1.6056 -5.5631 4.2992 H 0 0 0 0 0 0 1.5072 -7.2580 4.0024 H 0 0 0 0 0 0 0.2095 -8.4938 -0.6536 H 0 0 0 0 0 0 -0.0731 -7.1510 -1.6990 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 3 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC03535504 > 4_S_8_6_2_5 > -169.575 > 7.90682e-05 > 1 > 4_S_8_6_2_5 > 4_S_8_6_2_5 > ZINC03535504-1389 $$$$ ZINC03543226 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 1.0802 0.6021 5.4592 C 0 0 0 0 0 0 -0.1012 1.3484 4.8855 C 0 0 0 0 0 0 -1.2216 1.8668 5.6237 C 0 0 0 0 0 0 -2.0525 2.4933 4.7265 C 0 0 0 0 0 0 -1.4856 2.3451 3.4826 N 0 0 0 0 0 0 -1.8566 2.7075 2.6160 H 0 0 0 0 0 0 -0.3054 1.6438 3.5600 C 0 0 0 0 0 0 0.4621 1.3673 2.3401 C 0 0 0 0 0 0 1.5877 0.8709 2.3499 O 0 0 0 0 0 0 -0.2142 1.6868 1.2233 O 0 0 0 0 0 0 0.4042 1.5033 -0.0450 C 0 0 0 0 0 0 -0.6516 1.6655 -1.1383 C 0 0 0 0 0 0 -0.3617 2.1201 -2.2372 O 0 0 0 0 0 0 -1.8964 1.2880 -0.8619 N 0 0 0 0 0 0 -3.3419 3.2269 4.9031 C 0 0 0 0 0 0 -1.4255 1.7556 7.1228 C 0 0 1 0 0 0 -0.9495 0.8343 7.4602 H 0 0 0 0 0 0 -0.8025 2.9487 7.8532 C 0 0 0 0 0 0 -2.7877 1.6748 7.4890 O 0 0 0 0 0 0 1.1903 0.7858 6.5270 H 0 0 0 0 0 0 0.9597 -0.4698 5.3022 H 0 0 0 0 0 0 2.0057 0.9169 4.9768 H 0 0 0 0 0 0 0.8441 0.5082 -0.1374 H 0 0 0 0 0 0 1.2001 2.2366 -0.1865 H 0 0 0 0 0 0 -2.1080 0.9181 0.0513 H 0 0 0 0 0 0 -2.5967 1.3839 -1.5793 H 0 0 0 0 0 0 -3.2840 3.9049 5.7548 H 0 0 0 0 0 0 -3.5968 3.8164 4.0227 H 0 0 0 0 0 0 -4.1561 2.5273 5.0933 H 0 0 0 0 0 0 0.2620 3.0247 7.6298 H 0 0 0 0 0 0 -1.2691 3.8844 7.5435 H 0 0 0 0 0 0 -0.9078 2.8599 8.9342 H 0 0 0 0 0 0 -2.8388 1.4845 8.4120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03543226 > 16_R_19_3_18_17 > -35.0678 > 0.000111652 > 1 > 16_R_19_3_18_17 > 16_R_19_3_18_17 > ZINC03543226-1390 $$$$ ZINC03545890 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 0.4011 0.2260 4.2962 C 0 0 0 0 0 0 -0.4972 1.4360 4.1940 C 0 0 0 0 0 0 -1.3802 1.9258 5.2179 C 0 0 0 0 0 0 -1.9986 3.0500 4.7263 C 0 0 0 0 0 0 -1.5353 3.2368 3.4453 N 0 0 0 0 0 0 -1.8197 3.9752 2.8161 H 0 0 0 0 0 0 -0.6263 2.2630 3.1050 C 0 0 0 0 0 0 -0.0162 2.2682 1.7721 C 0 0 0 0 0 0 0.7568 1.3912 1.3791 O 0 0 0 0 0 0 -0.3979 3.3255 1.0205 O 0 0 0 0 0 0 0.0950 3.5036 -0.3090 C 0 0 0 0 0 0 -0.6595 2.6201 -1.3127 C 0 0 0 0 0 0 -1.4019 3.1679 -2.1258 O 0 0 0 0 0 0 -0.4307 1.2959 -1.2156 N 0 0 0 0 0 0 -0.9213 0.3071 -1.9722 C 0 0 0 0 0 0 -1.6508 0.4144 -2.9475 O 0 0 0 0 0 0 -0.5262 -0.8929 -1.5681 N 0 0 0 0 0 0 -2.9990 3.9835 5.3259 C 0 0 0 0 0 0 -1.5728 1.3135 6.5927 C 0 0 1 0 0 0 -1.3935 0.2409 6.5120 H 0 0 0 0 0 0 -0.5978 1.9189 7.6067 C 0 0 0 0 0 0 -2.8850 1.4771 7.0894 O 0 0 0 0 0 0 0.6285 -0.0132 5.3343 H 0 0 0 0 0 0 -0.0805 -0.6384 3.8391 H 0 0 0 0 0 0 1.3485 0.4021 3.7869 H 0 0 0 0 0 0 1.1679 3.3131 -0.3717 H 0 0 0 0 0 0 -0.0475 4.5481 -0.5873 H 0 0 0 0 0 0 0.1748 1.0433 -0.4491 H 0 0 0 0 0 0 0.0585 -1.0462 -0.7644 H 0 0 0 0 0 0 -0.8743 -1.6696 -2.1097 H 0 0 0 0 0 0 -2.7192 4.2427 6.3471 H 0 0 0 0 0 0 -3.0825 4.9087 4.7561 H 0 0 0 0 0 0 -3.9832 3.5158 5.3621 H 0 0 0 0 0 0 0.4335 1.7791 7.2818 H 0 0 0 0 0 0 -0.7637 2.9911 7.7169 H 0 0 0 0 0 0 -0.7002 1.4585 8.5891 H 0 0 0 0 0 0 -2.9730 0.9701 7.8806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03545890 > 19_R_22_3_21_20 > -61.2053 > 0.000172132 > 1 > 19_R_22_3_21_20 > 19_R_22_3_21_20 > ZINC03545890-1391 $$$$ ZINC03581079 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.0557 3.5104 2.2414 C 0 0 0 0 0 0 -2.5019 4.9663 2.4224 C 0 0 0 0 0 0 -1.3687 5.8849 2.4320 N 0 0 0 0 0 0 -0.1881 5.6756 1.8395 C 0 0 0 0 0 0 0.6635 6.5601 1.7996 O 0 0 0 0 0 0 0.1129 4.3253 1.1627 C 0 0 1 0 0 0 0.8954 3.8526 1.7578 H 0 0 0 0 0 0 -1.1103 3.3723 1.0405 C 0 0 1 0 0 0 -1.6727 3.6060 0.1342 H 0 0 0 0 0 0 -0.7503 1.9900 1.0281 O 0 0 0 0 0 0 0.0901 1.5933 -0.0104 C 0 0 2 0 0 0 -0.0857 2.1959 -0.9068 H 0 0 0 0 0 0 -0.2222 0.1051 -0.2881 C 0 0 2 0 0 0 -0.1137 -0.4577 0.6406 H 0 0 0 0 0 0 0.7629 -0.4056 -1.3601 C 0 0 1 0 0 0 0.5653 0.0849 -2.3153 H 0 0 0 0 0 0 2.2050 -0.1368 -0.9176 C 0 0 2 0 0 0 2.4326 -0.7121 -0.0175 H 0 0 0 0 0 0 2.3666 1.3590 -0.6072 C 0 0 0 0 0 0 1.4229 1.7108 0.3967 O 0 0 0 0 0 0 3.0766 -0.5458 -1.9584 O 0 0 0 0 0 0 0.6824 -1.8077 -1.5271 O 0 0 0 0 0 0 -1.5408 -0.0135 -0.7838 O 0 0 0 0 0 0 0.6148 4.6323 -0.1231 O 0 0 0 0 0 0 -2.9261 2.8661 2.1121 H 0 0 0 0 0 0 -1.5495 3.1667 3.1450 H 0 0 0 0 0 0 -3.1708 5.2544 1.6097 H 0 0 0 0 0 0 -3.0655 5.0765 3.3496 H 0 0 0 0 0 0 -1.4954 6.7940 2.8513 H 0 0 0 0 0 0 3.3699 1.5661 -0.2343 H 0 0 0 0 0 0 2.2209 1.9737 -1.4975 H 0 0 0 0 0 0 3.9683 -0.4218 -1.6676 H 0 0 0 0 0 0 1.4278 -2.0268 -2.0717 H 0 0 0 0 0 0 -2.1087 0.3207 -0.1063 H 0 0 0 0 0 0 1.1594 5.3995 0.0151 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC03581079 > 6_R_24_4_8_7 > 8_S_10_6_1_9 > 11_R_10_20_13_12 > 13_S_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > 26.1927 > 0.000118606 > 1 > 6_R_24_4_8_7 > 8_S_10_6_1_9 > 11_R_10_20_13_12 > 13_S_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > 6_R_24_4_8_7 > 8_S_10_6_1_9 > 11_R_10_20_13_12 > 13_S_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > ZINC03581079-1392 $$$$ ZINC03581672 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.2589 1.7744 1.1576 C 0 0 0 0 0 0 0.0862 1.0661 -0.1603 C 0 0 0 0 0 0 -0.7439 1.5754 -1.3319 C 0 0 0 0 0 0 -0.3729 2.6676 -2.0295 C 0 0 0 0 0 0 -1.1037 3.1280 -3.0990 N 0 0 0 0 0 0 -2.3109 2.4003 -3.4477 C 0 0 0 0 0 0 -2.6933 1.3386 -2.8223 N 0 0 0 0 0 0 -1.9568 0.8434 -1.7406 C 0 0 0 0 0 0 -2.3206 -0.1753 -1.1587 O 0 0 0 0 0 0 -3.0273 2.8982 -4.5100 N 0 0 0 0 0 0 -0.6419 4.3409 -3.8387 C 0 0 2 0 0 0 -1.4948 4.9279 -4.1813 H 0 0 0 0 0 0 0.2625 3.9850 -5.0291 C 0 0 0 0 0 0 1.5860 4.6562 -4.6994 C 0 0 2 0 0 0 2.2156 3.9727 -4.1268 H 0 0 0 0 0 0 1.1456 5.8221 -3.8104 C 0 0 1 0 0 0 0.6957 6.6103 -4.4183 H 0 0 0 0 0 0 0.1469 5.1964 -3.0162 O 0 0 0 0 0 0 2.2572 6.3819 -2.9087 C 0 0 0 0 0 0 1.8476 7.6133 -2.3436 O 0 0 0 0 0 0 2.2562 5.0740 -5.8747 O 0 0 0 0 0 0 -0.0977 2.8506 1.0880 H 0 0 0 0 0 0 -1.3031 1.6081 1.4267 H 0 0 0 0 0 0 0.3556 1.3965 1.9751 H 0 0 0 0 0 0 -0.0449 -0.0118 -0.0501 H 0 0 0 0 0 0 1.1420 1.2142 -0.3869 H 0 0 0 0 0 0 0.5212 3.1927 -1.7318 H 0 0 0 0 0 0 -3.8880 2.4438 -4.7786 H 0 0 0 0 0 0 -2.8890 3.7858 -4.9597 H 0 0 0 0 0 0 0.3758 2.9107 -5.1801 H 0 0 0 0 0 0 -0.1697 4.4031 -5.9395 H 0 0 0 0 0 0 2.5212 5.6705 -2.1254 H 0 0 0 0 0 0 3.1551 6.5637 -3.5013 H 0 0 0 0 0 0 2.5212 7.9236 -1.7577 H 0 0 0 0 0 0 2.5721 4.3154 -6.3439 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03581672 > 11_S_18_5_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > 12.7318 > 8.52228e-05 > 1 > 11_S_18_5_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > 11_S_18_5_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > ZINC03581672-1393 $$$$ ZINC03581820 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.4698 3.7171 -2.6978 C 0 0 0 0 0 0 -1.0600 4.1770 -3.8477 C 0 0 0 0 0 0 -0.3513 3.5887 -4.9531 C 0 0 0 0 0 0 -0.3606 3.6282 -6.3644 C 0 0 0 0 0 0 0.5199 2.8939 -7.0561 N 0 0 0 0 0 0 1.3945 2.1349 -6.3995 C 0 0 0 0 0 0 1.5453 1.9891 -5.0866 N 0 0 0 0 0 0 0.6467 2.7436 -4.4018 C 0 0 0 0 0 0 0.5570 2.8352 -3.0197 N 0 0 0 0 0 0 1.4172 2.1329 -2.0784 C 0 0 0 0 0 0 0.9027 2.2467 -0.7860 O 0 0 0 0 0 0 -0.1484 1.3340 -0.4907 C 0 0 0 0 0 0 -0.8148 1.7792 0.8162 C 0 0 0 0 0 0 -1.6939 2.8597 0.5599 O 0 0 0 0 0 0 -1.1823 4.3785 -7.0977 N 0 0 0 0 0 0 -2.1894 5.1077 -3.9235 C 0 0 0 0 0 0 -3.5856 4.8330 -4.7682 S 0 0 0 0 0 0 -1.9983 6.2139 -3.1961 N 0 0 0 0 0 0 -0.7180 3.9258 -1.6643 H 0 0 0 0 0 0 2.0753 1.5661 -7.0158 H 0 0 0 0 0 0 2.3987 2.6069 -2.1154 H 0 0 0 0 0 0 1.5266 1.0921 -2.3918 H 0 0 0 0 0 0 -0.8867 1.2697 -1.2922 H 0 0 0 0 0 0 0.2816 0.3388 -0.3703 H 0 0 0 0 0 0 -1.3968 0.9557 1.2319 H 0 0 0 0 0 0 -0.0670 2.0572 1.5604 H 0 0 0 0 0 0 -2.0890 3.1280 1.3761 H 0 0 0 0 0 0 -2.0594 4.6528 -6.6702 H 0 0 0 0 0 0 -1.2343 4.1504 -8.0775 H 0 0 0 0 0 0 -1.1246 6.3384 -2.7125 H 0 0 0 0 0 0 -2.7306 6.9058 -3.1800 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03581820 > -131.358 > 0.000212446 > 1 > ZINC03581820-1394 $$$$ ZINC03581822 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 4.4025 0.5338 2.4014 C 0 0 0 0 0 0 3.9401 1.8426 1.7171 C 0 0 0 0 0 0 4.5127 3.1258 2.3437 C 0 0 0 0 0 0 5.9114 3.1616 2.1333 O 0 0 0 0 0 0 4.2658 1.9144 0.3288 O 0 0 0 0 0 0 3.7494 0.9470 -0.5443 C 0 0 2 0 0 0 4.1173 -0.0248 -0.2169 H 0 0 0 0 0 0 4.3229 1.1940 -1.9571 C 0 0 0 0 0 0 4.3393 2.5621 -2.3251 O 0 0 0 0 0 0 2.2879 0.8931 -0.5412 N 0 0 0 0 0 0 1.5436 -0.2103 -0.1218 C 0 0 0 0 0 0 0.2306 -0.0160 -0.1573 C 0 0 0 0 0 0 -0.7233 -1.0431 0.2306 C 0 0 0 0 0 0 -1.9465 -0.9356 0.2293 O 0 0 0 0 0 0 -0.1083 -2.1894 0.6174 N 0 0 0 0 0 0 -0.7262 -2.9329 0.8944 H 0 0 0 0 0 0 1.2895 -2.3694 0.6418 C 0 0 0 0 0 0 2.1079 -1.4250 0.2874 N 0 0 0 0 0 0 1.6929 -3.6106 1.0704 N 0 0 0 0 0 0 -0.2791 1.5507 -0.7037 S 0 0 0 0 0 0 1.4779 1.9854 -0.9013 C 0 0 0 0 0 0 1.8364 3.0971 -1.2897 O 0 0 0 0 0 0 5.7935 0.3637 2.2400 O 0 0 0 0 0 0 4.1812 0.5823 3.4683 H 0 0 0 0 0 0 3.8794 -0.3417 2.0216 H 0 0 0 0 0 0 2.8566 1.9026 1.8280 H 0 0 0 0 0 0 4.0577 4.0076 1.8896 H 0 0 0 0 0 0 4.3007 3.1655 3.4130 H 0 0 0 0 0 0 6.0373 3.1764 1.1897 H 0 0 0 0 0 0 5.3517 0.8322 -1.9752 H 0 0 0 0 0 0 3.7628 0.6062 -2.6858 H 0 0 0 0 0 0 3.5297 2.9693 -2.0174 H 0 0 0 0 0 0 2.6717 -3.8555 1.1296 H 0 0 0 0 0 0 1.0892 -4.3695 1.3470 H 0 0 0 0 0 0 6.1836 1.2312 2.3428 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 23 35 1 0 0 0 M END > ZINC03581822 > 6_R_5_10_8_7 > -1.43157 > 9.98152e-05 > 1 > 6_R_5_10_8_7 > 6_R_5_10_8_7 > ZINC03581822-1395 $$$$ ZINC03581822 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 4.5933 0.9740 2.6764 C 0 0 0 0 0 0 4.1361 2.1695 1.8074 C 0 0 0 0 0 0 4.8338 3.5016 2.1331 C 0 0 0 0 0 0 6.2136 3.3983 1.8344 O 0 0 0 0 0 0 4.3049 1.9631 0.4011 O 0 0 0 0 0 0 3.6876 0.8566 -0.2031 C 0 0 2 0 0 0 4.0569 -0.0404 0.2965 H 0 0 0 0 0 0 4.1450 0.7976 -1.6729 C 0 0 0 0 0 0 3.4857 1.7332 -2.5008 O 0 0 0 0 0 0 2.2317 0.8598 -0.0871 N 0 0 0 0 0 0 1.4946 -0.3451 0.0177 C 0 0 0 0 0 0 0.1246 -0.1125 -0.0073 C 0 0 0 0 0 0 -0.7367 -1.2031 0.0926 C 0 0 0 0 0 0 -2.0851 -1.0213 0.0617 O 0 0 0 0 0 0 -0.2337 -2.4428 0.2226 N 0 0 0 0 0 0 -2.2946 -0.1079 -0.0607 H 0 0 0 0 0 0 1.0846 -2.5579 0.2450 C 0 0 0 0 0 0 1.9884 -1.5944 0.1495 N 0 0 0 0 0 0 1.5721 -3.8129 0.3922 N 0 0 0 0 0 0 -0.3033 1.5579 -0.1804 S 0 0 0 0 0 0 1.4420 2.0095 -0.2517 C 0 0 0 0 0 0 1.8116 3.1702 -0.4217 O 0 0 0 0 0 0 5.9360 0.6551 2.3851 O 0 0 0 0 0 0 4.5182 1.2368 3.7325 H 0 0 0 0 0 0 3.9640 0.0954 2.5342 H 0 0 0 0 0 0 3.0774 2.3250 2.0157 H 0 0 0 0 0 0 4.3944 4.3136 1.5510 H 0 0 0 0 0 0 4.7080 3.7558 3.1864 H 0 0 0 0 0 0 6.2760 3.2603 0.8965 H 0 0 0 0 0 0 5.2241 0.9537 -1.7123 H 0 0 0 0 0 0 3.9515 -0.2041 -2.0598 H 0 0 0 0 0 0 3.4149 2.5545 -2.0231 H 0 0 0 0 0 0 2.5495 -3.9694 0.2099 H 0 0 0 0 0 0 0.9244 -4.5768 0.2818 H 0 0 0 0 0 0 6.4059 1.4866 2.3434 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 23 35 1 0 0 0 M END > ZINC03581822 > 6_R_5_10_8_7 > -117.164 > 6.71946e-05 > 1 > 6_R_5_10_8_7 > 6_R_5_10_8_7 > ZINC03581822-1396 $$$$ ZINC03581822 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.7467 0.8534 2.7454 C 0 0 0 0 0 0 4.0552 2.1125 1.8980 C 0 0 0 0 0 0 5.5402 2.3925 1.5596 C 0 0 0 0 0 0 6.2067 1.2547 1.0282 O 0 0 0 0 0 0 3.1650 2.2809 0.7981 O 0 0 0 0 0 0 3.3082 1.4434 -0.3153 C 0 0 2 0 0 0 3.9160 0.5719 -0.0916 H 0 0 0 0 0 0 4.0387 2.1942 -1.4605 C 0 0 0 0 0 0 3.7606 3.5809 -1.4808 O 0 0 0 0 0 0 2.0059 0.9084 -0.6949 N 0 0 0 0 0 0 1.5413 -0.3348 -0.2533 C 0 0 0 0 0 0 0.3259 -0.6099 -0.7105 C 0 0 0 0 0 0 -0.3932 -1.8294 -0.3505 C 0 0 0 0 0 0 -1.5159 -2.0902 -0.7735 O 0 0 0 0 0 0 0.3007 -2.6916 0.5226 N 0 0 0 0 0 0 3.0052 -0.9160 1.1400 H 0 0 0 0 0 0 1.4796 -2.3736 0.9647 C 0 0 0 0 0 0 2.1699 -1.2176 0.6185 N 0 0 0 0 0 0 2.1337 -3.1996 1.8377 N 0 0 0 0 0 0 -0.4327 0.6217 -1.6734 S 0 0 0 0 0 0 1.0466 1.6365 -1.4229 C 0 0 0 0 0 0 1.1356 2.7811 -1.8691 O 0 0 0 0 0 0 4.2591 -0.3230 2.1406 O 0 0 0 0 0 0 4.2149 0.9567 3.7255 H 0 0 0 0 0 0 2.6739 0.7554 2.9189 H 0 0 0 0 0 0 3.7608 2.9473 2.5359 H 0 0 0 0 0 0 5.6157 3.2343 0.8685 H 0 0 0 0 0 0 6.0670 2.6915 2.4672 H 0 0 0 0 0 0 7.0762 1.5259 0.7576 H 0 0 0 0 0 0 5.1128 2.0775 -1.3202 H 0 0 0 0 0 0 3.8014 1.7349 -2.4215 H 0 0 0 0 0 0 2.8148 3.6764 -1.5895 H 0 0 0 0 0 0 3.0332 -3.0257 2.2578 H 0 0 0 0 0 0 1.7036 -4.0611 2.1410 H 0 0 0 0 0 0 5.1420 -0.0816 1.8423 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 13 14 2 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 23 35 1 0 0 0 M END > ZINC03581822 > 6_R_5_10_8_7 > -14.7059 > 0.000148642 > 1 > 6_R_5_10_8_7 > 6_R_5_10_8_7 > ZINC03581822-1397 $$$$ ZINC03581826 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.1403 -1.6875 3.1990 C 0 0 0 0 0 0 -0.7063 -0.7551 2.0644 C 0 0 1 0 0 0 -0.4252 0.2226 2.4616 H 0 0 0 0 0 0 0.4180 -1.3139 1.1857 C 0 0 1 0 0 0 0.2789 -2.3845 1.0312 H 0 0 0 0 0 0 0.2278 -0.5646 -0.1334 C 0 0 1 0 0 0 0.4569 -1.1744 -1.0074 H 0 0 0 0 0 0 -1.2532 -0.1451 -0.0718 C 0 0 2 0 0 0 -1.3615 0.9366 -0.1715 H 0 0 0 0 0 0 -1.7765 -0.5643 1.1566 O 0 0 0 0 0 0 -2.0958 -0.7504 -1.1689 N 0 0 0 0 0 0 -2.1469 -2.0815 -1.5274 C 0 0 0 0 0 0 -3.0802 -2.3544 -2.4365 C 0 0 0 0 0 0 -3.3290 -3.7020 -2.9228 C 0 0 0 0 0 0 -4.1733 -4.0325 -3.7516 O 0 0 0 0 0 0 -2.5022 -4.6124 -2.3510 N 0 0 0 0 0 0 -2.6367 -5.5603 -2.6573 H 0 0 0 0 0 0 -1.5197 -4.2973 -1.3922 C 0 0 0 0 0 0 -1.3309 -3.0812 -0.9774 N 0 0 0 0 0 0 -0.7957 -5.3797 -0.9527 N 0 0 0 0 0 0 -4.0529 -1.0114 -2.9568 S 0 0 0 0 0 0 -3.0993 0.0167 -1.8039 C 0 0 0 0 0 0 -3.3073 1.2155 -1.6191 O 0 0 0 0 0 0 1.1079 0.5393 -0.0976 O 0 0 0 0 0 0 1.7040 -1.0562 1.7444 O 0 0 0 0 0 0 -0.3267 -1.8594 3.9033 H 0 0 0 0 0 0 -1.9740 -1.2552 3.7527 H 0 0 0 0 0 0 -1.4660 -2.6535 2.8124 H 0 0 0 0 0 0 -0.9156 -6.3327 -1.2594 H 0 0 0 0 0 0 -0.0530 -5.2824 -0.2761 H 0 0 0 0 0 0 1.7302 0.2800 0.5833 H 0 0 0 0 0 0 1.7452 -1.4743 2.5927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 31 1 0 0 0 25 32 1 0 0 0 M END > ZINC03581826 > 2_S_10_4_1_3 > 4_S_25_6_2_5 > 6_S_24_8_4_7 > 8_S_10_11_6_9 > 5.73722 > 0.000120999 > 1 > 2_S_10_4_1_3 > 4_S_25_6_2_5 > 6_S_24_8_4_7 > 8_S_10_11_6_9 > 2_S_10_4_1_3 > 4_S_25_6_2_5 > 6_S_24_8_4_7 > 8_S_10_11_6_9 > ZINC03581826-1398 $$$$ ZINC03581826 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.2111 -2.5422 2.5796 C 0 0 0 0 0 0 -0.4410 -1.1713 1.9353 C 0 0 1 0 0 0 -0.5237 -0.4004 2.7045 H 0 0 0 0 0 0 0.6191 -0.7773 0.9051 C 0 0 1 0 0 0 0.8912 -1.6337 0.2846 H 0 0 0 0 0 0 -0.1211 0.2522 0.0640 C 0 0 1 0 0 0 0.2386 0.2850 -0.9661 H 0 0 0 0 0 0 -1.5894 -0.2080 0.1645 C 0 0 2 0 0 0 -2.2930 0.6124 0.3254 H 0 0 0 0 0 0 -1.6524 -1.1733 1.1916 O 0 0 0 0 0 0 -2.0242 -0.8416 -1.1374 N 0 0 0 0 0 0 -2.2131 -2.1862 -1.3706 C 0 0 0 0 0 0 -2.5699 -2.4377 -2.6259 C 0 0 0 0 0 0 -2.8285 -3.7920 -3.1089 C 0 0 0 0 0 0 -3.1461 -4.0366 -4.2688 O 0 0 0 0 0 0 -2.6805 -4.8060 -2.1392 N 0 0 0 0 0 0 -1.9511 -2.9536 0.5066 H 0 0 0 0 0 0 -2.3500 -4.5124 -0.9187 C 0 0 0 0 0 0 -2.0885 -3.2248 -0.4615 N 0 0 0 0 0 0 -2.2342 -5.5073 0.0150 N 0 0 0 0 0 0 -2.7531 -1.0598 -3.6765 S 0 0 0 0 0 0 -2.2940 -0.0334 -2.2605 C 0 0 0 0 0 0 -2.2118 1.1920 -2.2785 O 0 0 0 0 0 0 0.0903 1.5083 0.6711 O 0 0 0 0 0 0 1.7712 -0.1999 1.5066 O 0 0 0 0 0 0 0.7068 -2.5449 3.1680 H 0 0 0 0 0 0 -1.0309 -2.7957 3.2523 H 0 0 0 0 0 0 -0.1292 -3.3318 1.8327 H 0 0 0 0 0 0 -2.4209 -6.4627 -0.2563 H 0 0 0 0 0 0 -2.0370 -5.4056 0.9958 H 0 0 0 0 0 0 0.9319 1.4002 1.1117 H 0 0 0 0 0 0 2.2090 -0.8589 2.0267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 14 15 2 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 31 1 0 0 0 25 32 1 0 0 0 M END > ZINC03581826 > 2_S_10_4_1_3 > 4_S_25_6_2_5 > 6_S_24_8_4_7 > 8_S_10_11_6_9 > -1.28926 > 7.00095e-05 > 1 > 2_S_10_4_1_3 > 4_S_25_6_2_5 > 6_S_24_8_4_7 > 8_S_10_11_6_9 > 2_S_10_4_1_3 > 4_S_25_6_2_5 > 6_S_24_8_4_7 > 8_S_10_11_6_9 > ZINC03581826-1399 $$$$ ZINC03581826 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.2469 -1.5752 3.2296 C 0 0 0 0 0 0 -0.7390 -0.6937 2.0850 C 0 0 1 0 0 0 -0.4247 0.2804 2.4658 H 0 0 0 0 0 0 0.3825 -1.3257 1.2542 C 0 0 1 0 0 0 0.1957 -2.3918 1.1147 H 0 0 0 0 0 0 0.2649 -0.5952 -0.0828 C 0 0 1 0 0 0 0.5231 -1.2189 -0.9377 H 0 0 0 0 0 0 -1.2030 -0.1247 -0.0890 C 0 0 2 0 0 0 -1.2763 0.9534 -0.2470 H 0 0 0 0 0 0 -1.7734 -0.4784 1.1396 O 0 0 0 0 0 0 -2.0298 -0.7578 -1.1778 N 0 0 0 0 0 0 -1.9857 -2.1362 -1.5309 C 0 0 0 0 0 0 -2.9770 -2.4273 -2.4735 C 0 0 0 0 0 0 -3.1041 -3.7342 -2.9419 C 0 0 0 0 0 0 -4.0642 -4.0454 -3.8549 O 0 0 0 0 0 0 -2.2803 -4.6948 -2.4948 N 0 0 0 0 0 0 -4.5796 -3.2808 -4.0634 H 0 0 0 0 0 0 -1.3780 -4.3323 -1.6022 C 0 0 0 0 0 0 -1.1721 -3.1279 -1.0958 N 0 0 0 0 0 0 -0.5558 -5.3114 -1.1535 N 0 0 0 0 0 0 -3.9764 -1.0809 -2.9219 S 0 0 0 0 0 0 -3.0759 -0.0332 -1.7778 C 0 0 0 0 0 0 -3.3481 1.1453 -1.5646 O 0 0 0 0 0 0 1.1714 0.4834 -0.0376 O 0 0 0 0 0 0 1.6635 -1.1127 1.8407 O 0 0 0 0 0 0 -0.4624 -1.7615 3.9628 H 0 0 0 0 0 0 -2.0769 -1.0929 3.7465 H 0 0 0 0 0 0 -1.6017 -2.5377 2.8602 H 0 0 0 0 0 0 -0.5635 -6.1778 -1.6681 H 0 0 0 0 0 0 0.2909 -5.0370 -0.6854 H 0 0 0 0 0 0 1.7675 0.2196 0.6648 H 0 0 0 0 0 0 1.6774 -1.5462 2.6825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 14 15 1 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 18 20 1 0 0 0 18 19 2 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 31 1 0 0 0 25 32 1 0 0 0 M END > ZINC03581826 > 2_S_10_4_1_3 > 4_S_25_6_2_5 > 6_S_24_8_4_7 > 8_S_10_11_6_9 > -112.366 > 0.000168142 > 1 > 2_S_10_4_1_3 > 4_S_25_6_2_5 > 6_S_24_8_4_7 > 8_S_10_11_6_9 > 2_S_10_4_1_3 > 4_S_25_6_2_5 > 6_S_24_8_4_7 > 8_S_10_11_6_9 > ZINC03581826-1400 $$$$ ZINC03581849 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -7.8612 -3.4584 2.7931 C 0 0 0 0 0 0 -7.7524 -2.9408 1.3684 C 0 0 0 0 0 0 -6.7024 -3.0400 0.7303 O 0 0 0 0 0 0 -8.8950 -2.3798 0.9424 O 0 0 0 0 0 0 -9.0151 -1.8732 -0.3811 C 0 0 0 0 0 0 -8.4786 -0.4351 -0.4830 C 0 0 0 0 0 0 -7.0658 -0.4927 -0.6108 O 0 0 0 0 0 0 -6.4143 0.7295 -0.5560 C 0 0 0 0 0 0 -4.9885 0.4562 -0.3177 N 0 3 0 0 0 0 -4.4740 -0.7940 -0.2732 C 0 0 0 0 0 0 -3.1520 -0.6906 -0.0281 N 0 0 0 0 0 0 -2.5145 -1.4710 0.0516 H 0 0 0 0 0 0 -2.8213 0.6318 0.0810 C 0 0 0 0 0 0 -3.9636 1.3392 -0.1038 C 0 0 0 0 0 0 -4.0049 2.6635 -0.0785 N 0 0 0 0 0 0 -2.5883 3.6118 0.0250 S 0 0 0 0 0 0 -2.4378 4.1541 -1.3294 O 0 0 0 0 0 0 -2.8382 4.4942 1.1694 O 0 0 0 0 0 0 -1.3336 2.5262 0.3696 N 0 0 0 0 0 0 -1.4866 1.2401 0.3656 C 0 0 0 0 0 0 -0.4341 0.3768 0.6431 N 0 0 0 0 0 0 -8.0222 -2.6322 3.4850 H 0 0 0 0 0 0 -8.6989 -4.1506 2.8786 H 0 0 0 0 0 0 -6.9503 -3.9827 3.0807 H 0 0 0 0 0 0 -10.0779 -1.8719 -0.6238 H 0 0 0 0 0 0 -8.5324 -2.5294 -1.1069 H 0 0 0 0 0 0 -8.7864 0.1459 0.3881 H 0 0 0 0 0 0 -8.8917 0.0533 -1.3666 H 0 0 0 0 0 0 -6.7796 1.3379 0.2755 H 0 0 0 0 0 0 -6.5246 1.2710 -1.4987 H 0 0 0 0 0 0 -5.0337 -1.7098 -0.4088 H 0 0 0 0 0 0 -4.8502 3.1761 -0.2655 H 0 0 0 0 0 0 -0.4446 -0.6234 0.7611 H 0 0 0 0 0 0 0.4899 0.7495 0.8380 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M CHG 1 9 1 M END > ZINC03581849 > -23.1525 > 0.000160226 > 1 > ZINC03581849-1401 $$$$ ZINC03581893 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -3.3188 5.5360 -3.1911 C 0 0 0 0 0 0 -2.5848 4.9085 -2.0118 C 0 0 0 0 0 0 -2.2627 5.6432 -1.0787 O 0 0 0 0 0 0 -2.2786 3.4570 -2.0270 C 0 0 0 0 0 0 -1.2497 2.9994 -1.2880 C 0 0 0 0 0 0 -0.8597 1.6736 -1.1665 N 0 0 0 0 0 0 -1.3149 0.6419 -2.0332 C 0 0 0 0 0 0 -0.9813 -0.5354 -1.9030 O 0 0 0 0 0 0 -2.3692 1.0917 -3.4446 S 0 0 0 0 0 0 -3.2203 2.5277 -2.7591 C 0 0 0 0 0 0 0.0312 1.2579 0.0090 C 0 0 1 0 0 0 0.3048 0.2158 -0.1512 H 0 0 0 0 0 0 1.3065 2.0963 0.2273 C 0 0 2 0 0 0 2.1155 1.4149 0.4949 H 0 0 0 0 0 0 0.9544 2.9814 1.4326 C 0 0 2 0 0 0 1.6442 2.7679 2.2512 H 0 0 0 0 0 0 -0.4910 2.5961 1.8215 C 0 0 1 0 0 0 -1.1971 3.3270 1.4243 H 0 0 0 0 0 0 -0.7064 1.3396 1.1898 O 0 0 0 0 0 0 -0.7005 2.4251 3.3369 C 0 0 0 0 0 0 -2.0755 2.5294 3.6480 O 0 0 0 0 0 0 1.0626 4.3587 1.0681 O 0 0 0 0 0 0 1.7206 2.9105 -0.8516 O 0 0 0 0 0 0 -4.3795 5.2896 -3.1539 H 0 0 0 0 0 0 -3.2176 6.6209 -3.1602 H 0 0 0 0 0 0 -2.9024 5.1810 -4.1335 H 0 0 0 0 0 0 -0.6787 3.7334 -0.7442 H 0 0 0 0 0 0 -3.9844 2.1866 -2.0599 H 0 0 0 0 0 0 -3.7376 3.0178 -3.5824 H 0 0 0 0 0 0 -0.3006 1.4698 3.6799 H 0 0 0 0 0 0 -0.1783 3.2113 3.8837 H 0 0 0 0 0 0 -2.2207 2.2222 4.5305 H 0 0 0 0 0 0 0.6024 4.8871 1.7072 H 0 0 0 0 0 0 1.6368 3.7932 -0.4855 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC03581893 > 11_R_19_6_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 48.2125 > 6.18426e-05 > 1 > 11_R_19_6_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 11_R_19_6_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC03581893-1402 $$$$ ZINC03581896 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.2332 7.2940 -8.9461 C 0 0 0 0 0 0 0.5027 6.8175 -7.6383 O 0 0 0 0 0 0 -0.1875 7.3167 -6.6008 C 0 0 0 0 0 0 -1.0575 8.1810 -6.7177 O 0 0 0 0 0 0 0.2189 6.7110 -5.3154 C 0 0 0 0 0 0 -0.4208 7.1484 -4.2097 C 0 0 0 0 0 0 -0.1688 6.6839 -2.8572 C 0 0 0 0 0 0 -0.8369 7.1737 -1.9493 O 0 0 0 0 0 0 0.8080 5.7087 -2.5481 N 0 0 0 0 0 0 1.5811 5.0866 -3.5473 C 0 0 0 0 0 0 2.3951 4.2112 -3.2477 O 0 0 0 0 0 0 1.4831 5.4731 -5.2600 S 0 0 0 0 0 0 0.9460 5.2341 -1.1022 C 0 0 2 0 0 0 0.2641 5.8091 -0.4754 H 0 0 0 0 0 0 2.3854 5.3250 -0.5561 C 0 0 2 0 0 0 3.0944 5.7118 -1.2885 H 0 0 0 0 0 0 2.6981 3.8815 -0.1518 C 0 0 2 0 0 0 3.2929 3.4057 -0.9335 H 0 0 0 0 0 0 1.3133 3.2162 -0.0643 C 0 0 1 0 0 0 0.8762 3.4006 0.9194 H 0 0 0 0 0 0 0.5463 3.8991 -1.0459 O 0 0 0 0 0 0 1.3264 1.7176 -0.4115 C 0 0 0 0 0 0 0.1876 1.0759 0.1288 O 0 0 0 0 0 0 3.4014 3.8514 1.0936 O 0 0 0 0 0 0 2.4645 6.1099 0.6109 O 0 0 0 0 0 0 0.8762 6.7883 -9.6663 H 0 0 0 0 0 0 -0.8046 7.1039 -9.2229 H 0 0 0 0 0 0 0.4206 8.3664 -9.0155 H 0 0 0 0 0 0 -1.1877 7.9061 -4.3010 H 0 0 0 0 0 0 2.2086 1.2378 0.0134 H 0 0 0 0 0 0 1.3724 1.5755 -1.4925 H 0 0 0 0 0 0 0.0725 0.2402 -0.2977 H 0 0 0 0 0 0 3.4845 2.9505 1.3723 H 0 0 0 0 0 0 2.9213 5.5210 1.2138 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 M END > ZINC03581896 > 13_S_21_9_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > -19.4383 > 5.12248e-05 > 1 > 13_S_21_9_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 13_S_21_9_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC03581896-1403 $$$$ ZINC03582996 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.1808 2.8144 -1.5768 C 0 0 0 0 0 0 2.6475 3.1498 -2.7951 C 0 0 0 0 0 0 2.8034 2.0900 -3.7864 C 0 0 0 0 0 0 3.2116 2.2602 -4.9334 O 0 0 0 0 0 0 2.4846 0.8568 -3.3557 N 0 0 0 0 0 0 2.6027 0.1175 -4.0276 H 0 0 0 0 0 0 2.0211 0.4778 -2.1347 C 0 0 0 0 0 0 1.7333 -1.1464 -1.8801 S 0 0 0 0 0 0 1.8482 1.5112 -1.2401 N 0 0 0 0 0 0 1.3042 1.2113 0.1522 C 0 0 2 0 0 0 1.8594 0.3476 0.5234 H 0 0 0 0 0 0 -0.2257 0.9986 0.1714 C 0 0 1 0 0 0 -0.4414 -0.0714 0.1869 H 0 0 0 0 0 0 -0.6354 1.6871 1.4633 C 0 0 2 0 0 0 -1.6546 2.0749 1.4305 H 0 0 0 0 0 0 0.4071 2.8028 1.6263 C 0 0 1 0 0 0 0.5948 3.0125 2.6804 H 0 0 0 0 0 0 1.5863 2.2865 1.0048 O 0 0 0 0 0 0 -0.0221 4.1065 0.9192 C 0 0 0 0 0 0 0.8144 5.1770 1.3156 O 0 0 0 0 0 0 -0.5591 0.7753 2.5439 O 0 0 0 0 0 0 -0.8977 1.5765 -0.9384 O 0 0 0 0 0 0 2.9899 4.5826 -3.1718 C 0 0 0 0 0 0 4.5014 4.8242 -3.2745 C 0 0 0 0 0 0 4.7204 6.1886 -3.5582 O 0 0 0 0 0 0 2.0778 3.6010 -0.8459 H 0 0 0 0 0 0 -0.0252 3.9990 -0.1651 H 0 0 0 0 0 0 -1.0415 4.3661 1.2068 H 0 0 0 0 0 0 0.5943 5.9448 0.8094 H 0 0 0 0 0 0 -0.4393 1.2659 3.3437 H 0 0 0 0 0 0 -1.7172 1.1168 -1.0467 H 0 0 0 0 0 0 2.5069 4.8244 -4.1201 H 0 0 0 0 0 0 2.5621 5.2600 -2.4317 H 0 0 0 0 0 0 5.0001 4.5648 -2.3391 H 0 0 0 0 0 0 4.9446 4.2167 -4.0655 H 0 0 0 0 0 0 5.6483 6.3358 -3.6722 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 24 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 24 25 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 M END > ZINC03582996 > 10_S_18_9_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 8.92681 > 0.000100027 > 1 > 10_S_18_9_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 10_S_18_9_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > ZINC03582996-1404 $$$$ ZINC03583018 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.8457 1.2248 1.2703 C 0 0 0 0 0 0 1.1156 1.4224 -0.0677 C 0 0 1 0 0 0 0.8456 2.4721 -0.1921 H 0 0 0 0 0 0 1.9633 0.9941 -1.2750 C 0 0 0 0 0 0 1.7444 -0.1207 -2.0065 C 0 0 0 0 0 0 2.5348 -0.4648 -3.0962 N 0 0 0 0 0 0 3.5705 0.3518 -3.5086 C 0 0 0 0 0 0 4.6036 0.0922 -4.7966 S 0 0 0 0 0 0 3.7892 1.5095 -2.7828 N 0 0 0 0 0 0 3.0523 1.8245 -1.7664 C 0 0 0 0 0 0 3.3159 3.0149 -1.1139 N 0 0 0 0 0 0 2.2080 -1.7327 -3.8617 C 0 0 2 0 0 0 3.1482 -2.1448 -4.2303 H 0 0 0 0 0 0 1.1686 -1.5006 -4.9807 C 0 0 1 0 0 0 1.6127 -1.8438 -5.9174 H 0 0 0 0 0 0 0.0083 -2.3841 -4.5468 C 0 0 2 0 0 0 -0.6999 -1.8179 -3.9380 H 0 0 0 0 0 0 0.6955 -3.4434 -3.6758 C 0 0 1 0 0 0 1.2015 -4.1782 -4.3060 H 0 0 0 0 0 0 1.6578 -2.6640 -2.9777 O 0 0 0 0 0 0 -0.2394 -4.1160 -2.6560 C 0 0 0 0 0 0 0.3321 -5.3232 -2.1912 O 0 0 0 0 0 0 -0.6270 -2.9120 -5.6979 O 0 0 0 0 0 0 0.7026 -0.1708 -5.1154 O 0 0 0 0 0 0 -0.1009 0.7006 0.0195 O 0 0 0 0 0 0 2.1053 0.1782 1.4338 H 0 0 0 0 0 0 2.7731 1.7959 1.3122 H 0 0 0 0 0 0 1.2277 1.5509 2.1080 H 0 0 0 0 0 0 0.9269 -0.7694 -1.7382 H 0 0 0 0 0 0 2.7790 3.3914 -0.3491 H 0 0 0 0 0 0 4.0434 3.6372 -1.4353 H 0 0 0 0 0 0 -0.4496 -3.4447 -1.8222 H 0 0 0 0 0 0 -1.1940 -4.3594 -3.1235 H 0 0 0 0 0 0 -0.1708 -5.6449 -1.4582 H 0 0 0 0 0 0 -1.2765 -3.5444 -5.4306 H 0 0 0 0 0 0 0.0746 -0.1757 -5.8232 H 0 0 0 0 0 0 0.0825 -0.1739 0.3284 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 M END > ZINC03583018 > 2_S_25_4_1_3 > 12_S_20_6_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 47.336 > 4.38335e-05 > 1 > 2_S_25_4_1_3 > 12_S_20_6_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 2_S_25_4_1_3 > 12_S_20_6_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC03583018-1405 $$$$ ZINC03583023 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.4212 2.6493 0.5830 C 0 0 0 0 0 0 2.6146 3.2719 0.6832 C 0 0 0 0 0 0 3.7301 2.5280 0.1285 C 0 0 0 0 0 0 3.6063 1.3658 -0.4275 N 0 0 0 0 0 0 2.3753 0.7423 -0.5427 C 0 0 0 0 0 0 2.3818 -0.7385 -1.3172 S 0 0 0 0 0 0 1.2827 1.3989 -0.0076 N 0 0 0 0 0 0 -0.1060 0.7950 -0.0923 C 0 0 2 0 0 0 0.0031 -0.2885 -0.1289 H 0 0 0 0 0 0 -0.9194 1.3577 -1.2785 C 0 0 1 0 0 0 -1.3740 0.5121 -1.7986 H 0 0 0 0 0 0 -1.9670 2.2109 -0.5836 C 0 0 2 0 0 0 -1.5937 3.2246 -0.4226 H 0 0 0 0 0 0 -2.1266 1.4984 0.7641 C 0 0 1 0 0 0 -2.7454 0.6059 0.6483 H 0 0 0 0 0 0 -0.7954 1.1138 1.0821 O 0 0 0 0 0 0 -2.6342 2.4012 1.8957 C 0 0 0 0 0 0 -2.8857 1.6011 3.0299 O 0 0 0 0 0 0 -3.1459 2.2257 -1.3689 O 0 0 0 0 0 0 -0.2012 2.1723 -2.1855 O 0 0 0 0 0 0 4.9901 3.0938 0.1995 N 0 0 0 0 0 0 2.8331 4.6451 1.3191 C 0 0 0 0 0 0 1.6308 5.2246 1.8033 O 0 0 0 0 0 0 0.5445 3.1441 0.9693 H 0 0 0 0 0 0 -1.9073 3.1791 2.1352 H 0 0 0 0 0 0 -3.5624 2.8955 1.6077 H 0 0 0 0 0 0 -2.0953 1.1068 3.2043 H 0 0 0 0 0 0 -3.8147 2.7125 -0.9108 H 0 0 0 0 0 0 -0.8306 2.4823 -2.8208 H 0 0 0 0 0 0 5.7945 2.6177 -0.1834 H 0 0 0 0 0 0 5.2117 3.9939 0.5913 H 0 0 0 0 0 0 3.5361 4.5478 2.1477 H 0 0 0 0 0 0 3.2755 5.3159 0.5812 H 0 0 0 0 0 0 1.8268 6.0577 2.2075 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC03583023 > 8_S_16_7_10_9 > 10_R_20_8_12_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > 41.793 > 5.9769e-05 > 1 > 8_S_16_7_10_9 > 10_R_20_8_12_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > 8_S_16_7_10_9 > 10_R_20_8_12_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > ZINC03583023-1406 $$$$ ZINC03583025 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 2.1694 5.2690 2.0018 C 0 0 0 0 0 0 3.0415 4.5702 1.2523 C 0 0 0 0 0 0 2.7847 3.2622 0.6493 C 0 0 0 0 0 0 1.5614 2.6916 0.5727 C 0 0 0 0 0 0 1.3483 1.4719 -0.0562 N 0 0 0 0 0 0 2.3827 0.8081 -0.6877 C 0 0 0 0 0 0 2.2833 -0.6246 -1.5434 S 0 0 0 0 0 0 3.6413 1.3762 -0.6053 N 0 0 0 0 0 0 3.8389 2.4982 0.0074 C 0 0 0 0 0 0 5.1258 2.9952 0.0758 N 0 0 0 0 0 0 -0.0596 0.9104 -0.0971 C 0 0 2 0 0 0 0.0197 -0.1774 -0.0972 H 0 0 0 0 0 0 -0.8904 1.4556 -1.2793 C 0 0 1 0 0 0 -1.2097 0.5992 -1.8768 H 0 0 0 0 0 0 -2.0624 2.1316 -0.5805 C 0 0 2 0 0 0 -1.8591 3.1933 -0.4262 H 0 0 0 0 0 0 -2.1081 1.4207 0.7783 C 0 0 1 0 0 0 -2.5687 0.4358 0.6724 H 0 0 0 0 0 0 -0.7257 1.2768 1.0736 O 0 0 0 0 0 0 -2.7736 2.2433 1.8950 C 0 0 0 0 0 0 -3.1740 1.3951 2.9531 O 0 0 0 0 0 0 -3.2329 1.9524 -1.3584 O 0 0 0 0 0 0 -0.2353 2.4066 -2.0985 O 0 0 0 0 0 0 1.1824 4.9038 2.2417 H 0 0 0 0 0 0 2.4410 6.2373 2.3968 H 0 0 0 0 0 0 3.9956 5.0428 1.0794 H 0 0 0 0 0 0 0.7074 3.2017 0.9856 H 0 0 0 0 0 0 5.9030 2.5075 -0.3439 H 0 0 0 0 0 0 5.3926 3.8247 0.5788 H 0 0 0 0 0 0 -2.0971 3.0179 2.2591 H 0 0 0 0 0 0 -3.6649 2.7445 1.5166 H 0 0 0 0 0 0 -3.3664 1.9183 3.7167 H 0 0 0 0 0 0 -3.9840 2.2281 -0.8553 H 0 0 0 0 0 0 -0.8426 2.6324 -2.7879 H 0 0 0 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC03583025 > 11_S_19_5_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 35.5159 > 7.84655e-05 > 1 > 11_S_19_5_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 11_S_19_5_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC03583025-1407 $$$$ ZINC03583036 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.2937 0.1465 4.3646 C 0 0 0 0 0 0 4.3716 0.4367 2.8757 C 0 0 0 0 0 0 3.3198 0.3955 2.0344 C 0 0 0 0 0 0 3.4565 0.6689 0.6794 N 0 0 0 0 0 0 4.6818 1.0261 0.1451 C 0 0 0 0 0 0 5.0028 1.4335 -1.4441 S 0 0 0 0 0 0 5.7667 1.0509 1.0058 N 0 0 0 0 0 0 5.6337 0.7842 2.2643 C 0 0 0 0 0 0 6.7345 0.8258 3.0949 N 0 0 0 0 0 0 2.2230 0.6172 -0.2007 C 0 0 2 0 0 0 2.5402 0.3007 -1.1951 H 0 0 0 0 0 0 1.4370 1.9465 -0.2119 C 0 0 1 0 0 0 1.3941 2.2919 -1.2469 H 0 0 0 0 0 0 0.0673 1.5296 0.3074 C 0 0 2 0 0 0 0.0030 1.6772 1.3875 H 0 0 0 0 0 0 0.0248 0.0276 -0.0028 C 0 0 1 0 0 0 -0.1840 -0.1319 -1.0632 H 0 0 0 0 0 0 1.3591 -0.3633 0.2896 O 0 0 0 0 0 0 -0.9371 -0.7717 0.8930 C 0 0 0 0 0 0 -1.2551 -2.0083 0.2855 O 0 0 0 0 0 0 -0.9310 2.2793 -0.3621 O 0 0 0 0 0 0 1.9529 2.9671 0.6231 O 0 0 0 0 0 0 4.6086 1.0160 4.9422 H 0 0 0 0 0 0 3.2719 -0.0960 4.6570 H 0 0 0 0 0 0 4.9258 -0.7029 4.6246 H 0 0 0 0 0 0 2.3450 0.1506 2.4259 H 0 0 0 0 0 0 7.6528 1.0699 2.7560 H 0 0 0 0 0 0 6.6983 0.6404 4.0844 H 0 0 0 0 0 0 -0.5026 -0.9300 1.8811 H 0 0 0 0 0 0 -1.8685 -0.2224 1.0338 H 0 0 0 0 0 0 -1.6497 -2.5789 0.9277 H 0 0 0 0 0 0 -1.7792 1.9134 -0.1618 H 0 0 0 0 0 0 1.3990 3.7237 0.4971 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 M END > ZINC03583036 > 10_S_18_4_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 19.3705 > 0.000111008 > 1 > 10_S_18_4_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 10_S_18_4_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > ZINC03583036-1408 $$$$ ZINC03583042 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.4819 5.5119 -3.1821 C 0 0 0 0 0 0 -3.0896 4.2054 -2.7017 C 0 0 0 0 0 0 -2.4382 3.2890 -1.9588 C 0 0 0 0 0 0 -3.0461 2.1062 -1.5546 N 0 0 0 0 0 0 -4.3622 1.8341 -1.8911 C 0 0 0 0 0 0 -5.2561 0.5030 -1.4260 S 0 0 0 0 0 0 -5.0285 2.7722 -2.6609 N 0 0 0 0 0 0 -4.4521 3.8656 -3.0408 C 0 0 0 0 0 0 -5.1460 4.7772 -3.8091 N 0 0 0 0 0 0 -2.2325 1.1143 -0.7454 C 0 0 2 0 0 0 -2.5879 0.1128 -0.9926 H 0 0 0 0 0 0 -2.2953 1.4405 0.7532 C 0 0 0 0 0 0 -0.8836 1.9119 1.0477 C 0 0 2 0 0 0 -0.8039 2.9822 0.8509 H 0 0 0 0 0 0 -0.0625 1.1254 0.0201 C 0 0 1 0 0 0 0.0263 0.0818 0.3299 H 0 0 0 0 0 0 -0.8936 1.2154 -1.1324 O 0 0 0 0 0 0 1.3162 1.7386 -0.2741 C 0 0 0 0 0 0 2.1230 0.8267 -0.9974 O 0 0 0 0 0 0 -0.5215 1.6326 2.3866 O 0 0 0 0 0 0 -2.4713 5.5528 -4.2717 H 0 0 0 0 0 0 -3.0455 6.3632 -2.7992 H 0 0 0 0 0 0 -1.4528 5.6097 -2.8359 H 0 0 0 0 0 0 -1.4137 3.4805 -1.6791 H 0 0 0 0 0 0 -4.7513 5.6375 -4.1550 H 0 0 0 0 0 0 -6.0974 4.6170 -4.1052 H 0 0 0 0 0 0 -3.0634 2.1797 0.9840 H 0 0 0 0 0 0 -2.5270 0.5156 1.2840 H 0 0 0 0 0 0 1.2160 2.6764 -0.8213 H 0 0 0 0 0 0 1.8223 1.9627 0.6660 H 0 0 0 0 0 0 2.9606 1.2269 -1.1717 H 0 0 0 0 0 0 -1.1273 2.0679 2.9675 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03583042 > 10_S_17_4_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > 22.8495 > 0.000127801 > 1 > 10_S_17_4_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > 10_S_17_4_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > ZINC03583042-1409 $$$$ ZINC03584087 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.2190 1.0245 -2.7010 C 0 0 0 0 0 0 4.2373 0.7832 -1.5744 C 0 0 1 0 0 0 5.0580 1.4988 -1.6467 H 0 0 0 0 0 0 3.6630 0.8666 -0.1419 C 0 0 2 0 0 0 3.9604 1.7912 0.3542 H 0 0 0 0 0 0 4.2378 -0.2131 0.5199 O 0 0 0 0 0 0 5.1147 -0.8192 -0.3685 C 0 0 2 0 0 0 6.1051 -0.3964 -0.1848 H 0 0 0 0 0 0 4.7668 -0.5188 -1.6736 O 0 0 0 0 0 0 5.1353 -2.3416 -0.1575 C 0 0 0 0 0 0 3.8831 -2.9508 -0.4156 O 0 0 0 0 0 0 2.2098 0.7566 -0.0520 N 0 0 0 0 0 0 1.4668 -0.4159 -0.0158 C 0 0 0 0 0 0 0.1357 -0.0985 0.0676 C 0 0 0 0 0 0 0.0400 1.3197 0.0843 C 0 0 0 0 0 0 1.3152 1.8120 0.0111 C 0 0 0 0 0 0 1.6517 3.1593 -0.0074 N 0 0 0 0 0 0 0.6410 3.9756 0.0574 C 0 0 0 0 0 0 -0.6989 3.5777 0.1382 N 0 0 0 0 0 0 -1.4435 4.2481 0.1866 H 0 0 0 0 0 0 -1.0680 2.2872 0.1561 C 0 0 0 0 0 0 -2.2486 1.9512 0.2263 O 0 0 0 0 0 0 0.7997 5.3414 0.0513 N 0 0 0 0 0 0 2.7537 2.0059 -2.6091 H 0 0 0 0 0 0 3.7051 0.9750 -3.6747 H 0 0 0 0 0 0 2.4294 0.2726 -2.6942 H 0 0 0 0 0 0 5.8892 -2.7696 -0.8192 H 0 0 0 0 0 0 5.4391 -2.5462 0.8697 H 0 0 0 0 0 0 3.9710 -3.8850 -0.3170 H 0 0 0 0 0 0 1.9672 -1.3724 -0.0563 H 0 0 0 0 0 0 -0.6814 -0.8034 0.1105 H 0 0 0 0 0 0 1.7205 5.7508 -0.0000 H 0 0 0 0 0 0 0.0635 6.0261 0.1026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC03584087 > 2_S_9_4_1_3 > 4_S_6_12_2_5 > 7_S_6_9_10_8 > -17.0284 > 4.84591e-05 > 1 > 2_S_9_4_1_3 > 4_S_6_12_2_5 > 7_S_6_9_10_8 > 2_S_9_4_1_3 > 4_S_6_12_2_5 > 7_S_6_9_10_8 > ZINC03584087-1410 $$$$ ZINC03584087 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.2377 1.0065 -2.7030 C 0 0 0 0 0 0 4.2600 0.7679 -1.5792 C 0 0 1 0 0 0 5.0852 1.4776 -1.6592 H 0 0 0 0 0 0 3.6910 0.8598 -0.1453 C 0 0 2 0 0 0 3.9967 1.7806 0.3506 H 0 0 0 0 0 0 4.2688 -0.2131 0.5213 O 0 0 0 0 0 0 5.1352 -0.8356 -0.3686 C 0 0 2 0 0 0 6.1332 -0.4271 -0.1930 H 0 0 0 0 0 0 4.7818 -0.5356 -1.6724 O 0 0 0 0 0 0 5.1365 -2.3576 -0.1531 C 0 0 0 0 0 0 3.8734 -2.9458 -0.4017 O 0 0 0 0 0 0 2.2373 0.7506 -0.0487 N 0 0 0 0 0 0 1.4915 -0.4217 -0.0135 C 0 0 0 0 0 0 0.1572 -0.1055 0.0709 C 0 0 0 0 0 0 0.0495 1.3127 0.0918 C 0 0 0 0 0 0 1.3212 1.7857 0.0215 C 0 0 0 0 0 0 1.5451 3.1550 0.0174 N 0 0 0 0 0 0 0.4728 4.0273 0.0853 C 0 0 0 0 0 0 -0.7652 3.6576 0.1544 N 0 0 0 0 0 0 2.4939 3.4801 -0.0293 H 0 0 0 0 0 0 -1.0784 2.2874 0.1658 C 0 0 0 0 0 0 -2.2323 1.8704 0.2315 O 0 0 0 0 0 0 0.7891 5.3615 0.0747 N 0 0 0 0 0 0 2.7742 1.9897 -2.6243 H 0 0 0 0 0 0 3.7213 0.9455 -3.6777 H 0 0 0 0 0 0 2.4467 0.2556 -2.6919 H 0 0 0 0 0 0 5.8788 -2.7987 -0.8194 H 0 0 0 0 0 0 5.4445 -2.5653 0.8724 H 0 0 0 0 0 0 3.9500 -3.8834 -0.3208 H 0 0 0 0 0 0 1.9862 -1.3808 -0.0565 H 0 0 0 0 0 0 -0.6616 -0.8092 0.1119 H 0 0 0 0 0 0 1.7036 5.7770 0.0317 H 0 0 0 0 0 0 0.0457 6.0443 0.1236 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 20 1 0 0 0 17 18 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC03584087 > 2_S_9_4_1_3 > 4_S_6_12_2_5 > 7_S_6_9_10_8 > -29.1424 > 4.91635e-05 > 1 > 2_S_9_4_1_3 > 4_S_6_12_2_5 > 7_S_6_9_10_8 > 2_S_9_4_1_3 > 4_S_6_12_2_5 > 7_S_6_9_10_8 > ZINC03584087-1411 $$$$ ZINC03584087 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.2109 1.1098 -2.7025 C 0 0 0 0 0 0 4.2289 0.8041 -1.5914 C 0 0 1 0 0 0 5.0839 1.4787 -1.6653 H 0 0 0 0 0 0 3.6768 0.8916 -0.1516 C 0 0 2 0 0 0 3.9828 1.8174 0.3398 H 0 0 0 0 0 0 4.2507 -0.1981 0.4978 O 0 0 0 0 0 0 5.0877 -0.8231 -0.4172 C 0 0 2 0 0 0 6.0910 -0.4137 -0.2753 H 0 0 0 0 0 0 4.6879 -0.5223 -1.7071 O 0 0 0 0 0 0 5.0971 -2.3450 -0.1998 C 0 0 0 0 0 0 3.8242 -2.9392 -0.3851 O 0 0 0 0 0 0 2.2265 0.7850 -0.0533 N 0 0 0 0 0 0 1.4918 -0.3955 0.0106 C 0 0 0 0 0 0 0.1493 -0.1172 0.0850 C 0 0 0 0 0 0 0.0414 1.3129 0.0621 C 0 0 0 0 0 0 1.3492 1.8581 -0.0231 C 0 0 0 0 0 0 1.6750 3.1800 -0.0725 N 0 0 0 0 0 0 0.5884 3.9314 -0.0361 C 0 0 0 0 0 0 -0.6834 3.5792 0.0502 N 0 0 0 0 0 0 -2.3537 0.9390 0.1991 H 0 0 0 0 0 0 -0.9902 2.2705 0.1000 C 0 0 0 0 0 0 -2.2917 1.8792 0.1856 O 0 0 0 0 0 0 0.8145 5.2666 -0.0918 N 0 0 0 0 0 0 2.8045 2.1165 -2.6020 H 0 0 0 0 0 0 3.6856 1.0436 -3.6811 H 0 0 0 0 0 0 2.3823 0.4015 -2.6990 H 0 0 0 0 0 0 5.8077 -2.7850 -0.9006 H 0 0 0 0 0 0 5.4558 -2.5510 0.8093 H 0 0 0 0 0 0 3.9259 -3.8779 -0.3722 H 0 0 0 0 0 0 2.0042 -1.3481 -0.0055 H 0 0 0 0 0 0 -0.6562 -0.8339 0.1442 H 0 0 0 0 0 0 1.7512 5.5852 0.0879 H 0 0 0 0 0 0 0.0407 5.8647 0.1482 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 21 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 22 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC03584087 > 2_S_9_4_1_3 > 4_S_6_12_2_5 > 7_S_6_9_10_8 > -99.6411 > 0.000118412 > 1 > 2_S_9_4_1_3 > 4_S_6_12_2_5 > 7_S_6_9_10_8 > 2_S_9_4_1_3 > 4_S_6_12_2_5 > 7_S_6_9_10_8 > ZINC03584087-1412 $$$$ ZINC03584090 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.2404 1.2188 0.1883 C 0 0 0 0 0 0 1.2732 2.1203 0.2220 C 0 0 0 0 0 0 0.7512 3.4053 0.1566 N 0 0 0 0 0 0 -0.6248 3.2883 0.0745 C 0 0 0 0 0 0 -0.9672 1.9632 0.0937 C 0 0 0 0 0 0 -2.3980 1.6221 0.0150 C 0 0 0 0 0 0 -2.8126 0.4647 0.0276 O 0 0 0 0 0 0 -3.2298 2.6722 -0.0732 N 0 0 0 0 0 0 -4.2076 2.4553 -0.1281 H 0 0 0 0 0 0 -2.7715 3.9954 -0.0885 C 0 0 0 0 0 0 -1.5205 4.3448 -0.0193 N 0 0 0 0 0 0 -3.7863 4.9181 -0.1858 N 0 0 0 0 0 0 1.5037 4.6512 0.1606 C 0 0 2 0 0 0 0.9403 5.4138 0.6994 H 0 0 0 0 0 0 1.8769 5.1088 -1.2429 C 0 0 0 0 0 0 3.1362 5.7233 -1.0865 O 0 0 0 0 0 0 3.6953 5.0906 0.0170 C 0 0 1 0 0 0 4.1543 5.8672 0.6309 H 0 0 0 0 0 0 2.7255 4.4642 0.7929 O 0 0 0 0 0 0 4.7665 4.0749 -0.4255 C 0 0 0 0 0 0 4.2451 3.0248 -1.2214 O 0 0 0 0 0 0 0.3364 0.1436 0.2233 H 0 0 0 0 0 0 2.3423 1.9753 0.2832 H 0 0 0 0 0 0 -4.7709 4.7170 -0.2439 H 0 0 0 0 0 0 -3.5802 5.9058 -0.2067 H 0 0 0 0 0 0 1.9677 4.2458 -1.9045 H 0 0 0 0 0 0 1.1226 5.7839 -1.6472 H 0 0 0 0 0 0 5.5356 4.6089 -0.9848 H 0 0 0 0 0 0 5.2354 3.6571 0.4661 H 0 0 0 0 0 0 4.9579 2.4776 -1.5108 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC03584090 > 13_S_19_3_15_14 > 17_S_19_16_20_18 > -14.9831 > 0.000136598 > 1 > 13_S_19_3_15_14 > 17_S_19_16_20_18 > 13_S_19_3_15_14 > 17_S_19_16_20_18 > ZINC03584090-1413 $$$$ ZINC03584090 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.2937 1.2319 0.2453 C 0 0 0 0 0 0 1.3223 2.1408 0.3087 C 0 0 0 0 0 0 0.8006 3.4251 0.2085 N 0 0 0 0 0 0 -0.5675 3.2731 0.0777 C 0 0 0 0 0 0 -0.9192 1.9610 0.0967 C 0 0 0 0 0 0 -2.3620 1.6015 -0.0326 C 0 0 0 0 0 0 -2.6915 0.4179 -0.0131 O 0 0 0 0 0 0 -3.2904 2.6475 -0.1729 N 0 0 0 0 0 0 -1.2586 5.2084 -0.0789 H 0 0 0 0 0 0 -2.8733 3.8725 -0.1839 C 0 0 0 0 0 0 -1.5459 4.2459 -0.0640 N 0 0 0 0 0 0 -3.7704 4.9003 -0.3212 N 0 0 0 0 0 0 1.5476 4.6751 0.2315 C 0 0 2 0 0 0 1.0118 5.4090 0.8334 H 0 0 0 0 0 0 1.8583 5.1975 -1.1667 C 0 0 0 0 0 0 3.1312 5.7868 -1.0418 O 0 0 0 0 0 0 3.7400 5.0819 -0.0108 C 0 0 1 0 0 0 4.2861 5.8068 0.5956 H 0 0 0 0 0 0 2.7938 4.4734 0.8083 O 0 0 0 0 0 0 4.7219 4.0331 -0.5713 C 0 0 0 0 0 0 4.0855 3.0350 -1.3494 O 0 0 0 0 0 0 0.3897 0.1570 0.2952 H 0 0 0 0 0 0 2.3884 1.9946 0.4119 H 0 0 0 0 0 0 -4.7540 4.6880 -0.4136 H 0 0 0 0 0 0 -3.5760 5.8866 -0.3466 H 0 0 0 0 0 0 1.8988 4.3699 -1.8769 H 0 0 0 0 0 0 1.0994 5.9056 -1.4991 H 0 0 0 0 0 0 5.4685 4.5486 -1.1767 H 0 0 0 0 0 0 5.2413 3.5642 0.2654 H 0 0 0 0 0 0 4.7437 2.4595 -1.7078 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC03584090 > 13_S_19_3_15_14 > 17_S_19_16_20_18 > -27.3794 > 0.000101135 > 1 > 13_S_19_3_15_14 > 17_S_19_16_20_18 > 13_S_19_3_15_14 > 17_S_19_16_20_18 > ZINC03584090-1414 $$$$ ZINC03584090 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.2565 1.2112 0.1619 C 0 0 0 0 0 0 1.2664 2.1410 0.1996 C 0 0 0 0 0 0 0.7381 3.4272 0.1395 N 0 0 0 0 0 0 -0.6417 3.3413 0.0462 C 0 0 0 0 0 0 -0.9643 1.9590 0.0628 C 0 0 0 0 0 0 -2.3421 1.6799 -0.0227 C 0 0 0 0 0 0 -2.7867 0.3928 -0.0207 O 0 0 0 0 0 0 -3.2208 2.6945 -0.1108 N 0 0 0 0 0 0 -2.0645 -0.2072 0.0580 H 0 0 0 0 0 0 -2.7622 3.9353 -0.1114 C 0 0 0 0 0 0 -1.5186 4.3785 -0.0481 N 0 0 0 0 0 0 -3.7098 4.9005 -0.1962 N 0 0 0 0 0 0 1.4964 4.6669 0.1496 C 0 0 2 0 0 0 0.9583 5.4188 0.7302 H 0 0 0 0 0 0 1.8112 5.1594 -1.2572 C 0 0 0 0 0 0 3.0926 5.7334 -1.1493 O 0 0 0 0 0 0 3.6894 5.0729 -0.0837 C 0 0 1 0 0 0 4.1943 5.8302 0.5186 H 0 0 0 0 0 0 2.7425 4.4512 0.7245 O 0 0 0 0 0 0 4.7133 4.0421 -0.5965 C 0 0 0 0 0 0 4.1208 2.9888 -1.3385 O 0 0 0 0 0 0 0.3637 0.1373 0.1930 H 0 0 0 0 0 0 2.3388 2.0041 0.2619 H 0 0 0 0 0 0 -4.6367 4.6050 -0.4561 H 0 0 0 0 0 0 -3.4072 5.8300 -0.4328 H 0 0 0 0 0 0 1.8476 4.3172 -1.9504 H 0 0 0 0 0 0 1.0581 5.8682 -1.6025 H 0 0 0 0 0 0 5.4412 4.5649 -1.2182 H 0 0 0 0 0 0 5.2476 3.6273 0.2590 H 0 0 0 0 0 0 4.8012 2.5335 -1.8100 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC03584090 > 13_S_19_3_15_14 > 17_S_19_16_20_18 > -93.0515 > 9.38158e-05 > 1 > 13_S_19_3_15_14 > 17_S_19_16_20_18 > 13_S_19_3_15_14 > 17_S_19_16_20_18 > ZINC03584090-1415 $$$$ ZINC03589677 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 0.9082 2.0639 -5.1286 C 0 0 0 0 0 0 1.5541 0.9911 -5.4907 N 0 0 0 0 0 0 2.8723 1.2344 -5.1101 C 0 0 0 0 0 0 4.0587 0.4331 -5.2458 C 0 0 0 0 0 0 4.1956 -0.6859 -5.7363 O 0 0 0 0 0 0 5.1902 1.0655 -4.7294 N 0 0 0 0 0 0 6.0237 0.5108 -4.8222 H 0 0 0 0 0 0 5.1832 2.3258 -4.1488 C 0 0 0 0 0 0 4.1011 3.0659 -4.0185 N 0 0 0 0 0 0 2.9678 2.4755 -4.5134 C 0 0 0 0 0 0 1.6944 3.0075 -4.5104 N 0 0 0 0 0 0 1.3440 4.3132 -3.9815 C 0 0 2 0 0 0 1.9596 5.0726 -4.4678 H 0 0 0 0 0 0 1.5089 4.3875 -2.4891 C 0 0 0 0 0 0 0.3286 4.5921 -1.9342 C 0 0 0 0 0 0 -0.7368 4.6811 -2.9846 C 0 0 1 0 0 0 -1.2263 5.6540 -2.9212 H 0 0 0 0 0 0 -0.0253 4.5560 -4.2300 O 0 0 0 0 0 0 -1.7499 3.5339 -2.8923 C 0 0 0 0 0 0 -2.7522 3.7514 -3.8641 O 0 0 0 0 0 0 0.1194 4.7291 -0.6146 F 0 0 0 0 0 0 6.3342 2.8237 -3.6934 N 0 0 0 0 0 0 -0.1516 2.1879 -5.3063 H 0 0 0 0 0 0 2.4583 4.2867 -1.9848 H 0 0 0 0 0 0 -2.2145 3.5079 -1.9055 H 0 0 0 0 0 0 -1.2696 2.5673 -3.0499 H 0 0 0 0 0 0 -2.3216 3.9748 -4.6781 H 0 0 0 0 0 0 7.2071 2.3238 -3.7526 H 0 0 0 0 0 0 6.3143 3.7444 -3.2794 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 26 1 0 0 0 20 27 1 0 0 0 22 28 1 0 0 0 22 29 1 0 0 0 M END > ZINC03589677 > 12_S_18_11_14_13 > 16_S_18_15_19_17 > -12.564 > 0.000224159 > 1 > 12_S_18_11_14_13 > 16_S_18_15_19_17 > 12_S_18_11_14_13 > 16_S_18_15_19_17 > ZINC03589677-1416 $$$$ ZINC03589996 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.5315 3.3365 2.5835 C 0 0 0 0 0 0 -0.6759 2.4463 1.5719 C 0 0 0 0 0 0 -1.4326 1.2181 1.8130 C 0 0 0 0 0 0 -1.6944 0.3411 0.9900 O 0 0 0 0 0 0 -1.9231 1.0794 3.1079 N 0 0 0 0 0 0 -2.4396 0.2404 3.3018 H 0 0 0 0 0 0 -1.7261 1.9682 4.1534 C 0 0 0 0 0 0 -2.1924 1.7211 5.2630 O 0 0 0 0 0 0 -0.9822 3.1293 3.8823 N 0 0 0 0 0 0 -0.5412 3.9757 5.0639 C 0 0 2 0 0 0 -1.4565 4.1748 5.6254 H 0 0 0 0 0 0 0.2193 5.2548 4.7025 C 0 0 0 0 0 0 1.6510 4.7570 4.5111 C 0 0 2 0 0 0 1.8625 4.5401 3.4637 H 0 0 0 0 0 0 1.7092 3.4616 5.3489 C 0 0 1 0 0 0 2.3426 3.6125 6.2246 H 0 0 0 0 0 0 0.3743 3.2357 5.8118 O 0 0 0 0 0 0 2.1891 2.2169 4.5785 C 0 0 0 0 0 0 2.3111 1.1640 5.5175 O 0 0 0 0 0 0 2.5686 5.7425 4.9586 O 0 0 0 0 0 0 -0.0495 2.6944 0.2064 C 0 0 0 0 0 0 1.4769 2.8030 0.2314 C 0 0 0 0 0 0 2.0491 2.9755 1.3335 O 0 0 0 0 0 0 0.0139 4.2272 2.3260 H 0 0 0 0 0 0 -0.2124 5.7889 3.8574 H 0 0 0 0 0 0 0.1659 5.9126 5.5706 H 0 0 0 0 0 0 1.5042 1.9323 3.7802 H 0 0 0 0 0 0 3.1572 2.4005 4.1105 H 0 0 0 0 0 0 1.4500 1.0540 5.8965 H 0 0 0 0 0 0 3.4262 5.4899 4.6451 H 0 0 0 0 0 0 -0.4468 3.6216 -0.2027 H 0 0 0 0 0 0 -0.3175 1.9051 -0.4956 H 0 0 0 0 0 0 2.0501 2.7743 -0.8757 O 0 5 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 23 2 0 0 0 22 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03589996 > 10_S_17_9_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > -49.8042 > 9.61169e-05 > 1 > 10_S_17_9_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > 10_S_17_9_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > ZINC03589996-1417 $$$$ ZINC03590163 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -3.2042 2.3421 -1.1910 C 0 0 0 0 0 0 -2.5474 1.2833 -0.8034 N 0 0 0 0 0 0 -1.4162 1.7930 -0.1604 C 0 0 0 0 0 0 -0.3087 1.1330 0.4726 C 0 0 0 0 0 0 -0.0905 -0.0689 0.6024 O 0 0 0 0 0 0 0.6176 2.0335 1.0015 N 0 0 0 0 0 0 1.3965 1.5804 1.4491 H 0 0 0 0 0 0 0.4952 3.4148 0.9296 C 0 0 0 0 0 0 -0.5128 4.0295 0.3492 N 0 0 0 0 0 0 -1.4407 3.1717 -0.1777 C 0 0 0 0 0 0 -2.6029 3.5181 -0.8220 N 0 0 0 0 0 0 -3.0455 4.7958 -1.0882 O 0 0 0 0 0 0 -4.0263 5.2635 -0.1605 C 0 0 2 0 0 0 -4.8542 4.5523 -0.1383 H 0 0 0 0 0 0 -4.5769 6.6033 -0.6809 C 0 0 0 0 0 0 -5.2517 6.4835 -2.0538 C 0 0 0 0 0 0 -5.8363 7.7218 -2.4028 O 0 0 0 0 0 0 -3.4642 5.3817 1.2737 C 0 0 0 0 0 0 -2.3615 6.2621 1.2813 O 0 0 0 0 0 0 1.4446 4.1719 1.4808 N 0 0 0 0 0 0 -4.1306 2.2939 -1.7450 H 0 0 0 0 0 0 -5.2967 6.9949 0.0388 H 0 0 0 0 0 0 -3.7729 7.3386 -0.7346 H 0 0 0 0 0 0 -4.5205 6.1989 -2.8122 H 0 0 0 0 0 0 -6.0251 5.7145 -2.0393 H 0 0 0 0 0 0 -6.1633 7.6736 -3.2892 H 0 0 0 0 0 0 -4.2282 5.7687 1.9490 H 0 0 0 0 0 0 -3.1635 4.4125 1.6722 H 0 0 0 0 0 0 -1.7084 5.8807 0.7027 H 0 0 0 0 0 0 2.2543 3.7906 1.9439 H 0 0 0 0 0 0 1.3267 5.1752 1.4366 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 18 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03590163 > 13_R_12_18_15_14 > -24.4037 > 9.80211e-05 > 1 > 13_R_12_18_15_14 > 13_R_12_18_15_14 > ZINC03590163-1418 $$$$ ZINC03590174 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -2.8530 -0.8493 3.0717 C 0 0 0 0 0 0 -3.2604 -0.0061 4.0190 N 0 0 0 0 0 0 -2.9116 1.2830 3.9466 C 0 0 0 0 0 0 -2.1209 1.7204 2.8722 C 0 0 0 0 0 0 -1.5130 2.9190 2.3697 C 0 0 0 0 0 0 -0.8455 2.6982 1.2596 N 0 0 0 0 0 0 -1.0091 1.3731 0.9872 N 0 0 0 0 0 0 -1.7697 0.7175 1.9456 C 0 0 0 0 0 0 -2.1061 -0.5957 2.0017 N 0 0 0 0 0 0 -0.3853 0.8176 -0.1985 C 0 0 0 0 0 0 -0.8439 1.5287 -1.3049 O 0 0 0 0 0 0 -0.1933 1.1640 -2.5115 C 0 0 0 0 0 0 -0.7542 2.0680 -3.6105 C 0 0 0 0 0 0 -0.2995 3.3765 -3.3509 O 0 0 0 0 0 0 -1.6616 4.1516 3.0626 C 0 0 0 0 0 0 -1.8132 5.1261 3.6675 N 0 0 0 0 0 0 -3.3579 2.0592 4.9365 N 0 0 0 0 0 0 -3.1682 -1.8754 3.1913 H 0 0 0 0 0 0 -0.6559 -0.2375 -0.2792 H 0 0 0 0 0 0 0.6961 0.9090 -0.0847 H 0 0 0 0 0 0 0.8900 1.2753 -2.4333 H 0 0 0 0 0 0 -0.4041 0.1188 -2.7434 H 0 0 0 0 0 0 -0.3995 1.7528 -4.5925 H 0 0 0 0 0 0 -1.8446 2.0391 -3.6255 H 0 0 0 0 0 0 -0.5031 3.5554 -2.4411 H 0 0 0 0 0 0 -3.1837 3.0526 4.9921 H 0 0 0 0 0 0 -3.9329 1.6537 5.6600 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 25 1 0 0 0 15 16 3 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC03590174 > -96.9761 > 0.000130636 > 1 > ZINC03590174-1419 $$$$ ZINC03590175 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.1882 4.2931 3.2718 C 0 0 0 0 0 0 0.3797 4.3277 4.3278 N 0 0 0 0 0 0 -0.7708 3.6452 4.2955 C 0 0 0 0 0 0 -1.0979 2.8976 3.1510 C 0 0 0 0 0 0 -2.1331 2.0390 2.6441 C 0 0 0 0 0 0 -1.8622 1.6178 1.4259 N 0 0 0 0 0 0 -0.6710 2.1850 1.0936 N 0 0 0 0 0 0 -0.1458 2.9661 2.1133 C 0 0 0 0 0 0 1.0274 3.6470 2.1222 N 0 0 0 0 0 0 -0.0933 1.9023 -0.2072 C 0 0 0 0 0 0 -1.0422 2.1925 -1.1868 O 0 0 0 0 0 0 -0.5692 1.9553 -2.5031 C 0 0 0 0 0 0 -1.7082 2.3081 -3.4614 C 0 0 0 0 0 0 -1.8912 3.7044 -3.4086 O 0 0 0 0 0 0 -3.3450 1.6926 3.4373 C 0 0 0 0 0 0 -3.4900 1.9043 4.6367 O 0 0 0 0 0 0 -4.2960 1.1312 2.7078 N 0 0 0 0 0 0 -1.5273 3.7436 5.3853 N 0 0 0 0 0 0 2.0998 4.8650 3.3633 H 0 0 0 0 0 0 0.1946 0.8505 -0.2307 H 0 0 0 0 0 0 0.7950 2.5253 -0.3336 H 0 0 0 0 0 0 0.3220 2.5477 -2.7197 H 0 0 0 0 0 0 -0.3038 0.9030 -2.6174 H 0 0 0 0 0 0 -1.4600 2.0177 -4.4829 H 0 0 0 0 0 0 -2.6286 1.7924 -3.1837 H 0 0 0 0 0 0 -1.9664 3.9299 -2.4902 H 0 0 0 0 0 0 -4.0868 0.9891 1.7298 H 0 0 0 0 0 0 -5.1646 0.8608 3.1341 H 0 0 0 0 0 0 -2.3452 3.1446 5.4804 H 0 0 0 0 0 0 -1.1656 4.1823 6.2163 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03590175 > -147.544 > 0.000175779 > 1 > ZINC03590175-1420 $$$$ ZINC03590177 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.1860 -3.7562 -1.0687 C 0 0 0 0 0 0 -2.6799 -2.4200 -1.6077 C 0 0 0 0 0 0 -2.9980 -2.3302 -2.7901 O 0 0 0 0 0 0 -2.6814 -1.3985 -0.7346 N 0 0 0 0 0 0 -3.1925 -0.0890 -0.9249 C 0 0 0 0 0 0 -2.7935 1.0235 -0.1040 C 0 0 0 0 0 0 -1.9056 1.3521 0.9343 C 0 0 0 0 0 0 -1.9088 2.5870 1.4465 N 0 0 0 0 0 0 -2.7469 3.4949 0.9482 C 0 0 0 0 0 0 -3.6236 3.3609 -0.0411 N 0 0 0 0 0 0 -3.6115 2.0951 -0.5326 C 0 0 0 0 0 0 -4.3956 1.5597 -1.5457 N 0 0 0 0 0 0 -4.1286 0.2461 -1.7836 N 0 0 0 0 0 0 -5.4260 2.2195 -2.3327 C 0 0 0 0 0 0 -6.6072 1.4761 -2.2683 O 0 0 0 0 0 0 -7.2919 1.5364 -1.0223 C 0 0 0 0 0 0 -7.7693 0.1176 -0.7028 C 0 0 0 0 0 0 -6.6398 -0.6457 -0.3381 O 0 0 0 0 0 0 -1.0235 0.5057 1.4713 N 0 0 0 0 0 0 -1.1393 -3.6890 -0.7730 H 0 0 0 0 0 0 -2.7795 -4.0663 -0.2086 H 0 0 0 0 0 0 -2.2737 -4.5277 -1.8346 H 0 0 0 0 0 0 -2.3236 -1.5997 0.1852 H 0 0 0 0 0 0 -2.6988 4.4741 1.4015 H 0 0 0 0 0 0 -5.5721 3.2390 -1.9692 H 0 0 0 0 0 0 -5.0835 2.2603 -3.3669 H 0 0 0 0 0 0 -6.6825 1.9259 -0.2041 H 0 0 0 0 0 0 -8.1430 2.2095 -1.1305 H 0 0 0 0 0 0 -8.4745 0.1265 0.1289 H 0 0 0 0 0 0 -8.2732 -0.3309 -1.5602 H 0 0 0 0 0 0 -6.0057 -0.5453 -1.0445 H 0 0 0 0 0 0 -0.5761 -0.1459 0.8476 H 0 0 0 0 0 0 -0.3885 0.9478 2.1202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03590177 > -84.085 > 0.000104527 > 1 > ZINC03590177-1421 $$$$ ZINC03590822 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.5763 5.4304 -0.1059 C 0 0 0 0 0 0 3.5210 6.1260 -1.2732 N 0 0 0 0 0 0 2.5715 5.4515 -1.9290 C 0 0 0 0 0 0 2.0352 4.4640 -1.1749 N 0 0 0 0 0 0 2.7177 4.4234 0.0041 N 0 0 0 0 0 0 0.9268 3.4723 -1.4450 C 0 0 2 0 0 0 0.2503 3.9740 -2.1357 H 0 0 0 0 0 0 0.2185 3.0403 -0.1546 C 0 0 2 0 0 0 0.2340 3.8340 0.5940 H 0 0 0 0 0 0 0.9919 1.7980 0.2829 C 0 0 2 0 0 0 1.7184 2.0687 1.0513 H 0 0 0 0 0 0 1.7130 1.3190 -0.9940 C 0 0 1 0 0 0 1.2479 0.4011 -1.3584 H 0 0 0 0 0 0 1.5122 2.3256 -1.9821 O 0 0 0 0 0 0 3.2264 1.1093 -0.8253 C 0 0 0 0 0 0 3.7139 0.4403 -1.9677 O 0 0 0 0 0 0 0.0845 0.8200 0.7951 O 0 0 0 0 0 0 -1.1283 2.6803 -0.3774 O 0 0 0 0 0 0 2.1686 5.8049 -3.3228 C 0 0 0 0 0 0 1.6730 4.7886 -4.5376 S 0 0 0 0 0 0 2.3012 7.1231 -3.5373 N 0 0 0 0 0 0 4.2651 5.6768 0.6896 H 0 0 0 0 0 0 3.7550 2.0527 -0.6925 H 0 0 0 0 0 0 3.4351 0.4923 0.0492 H 0 0 0 0 0 0 3.3986 0.9140 -2.7271 H 0 0 0 0 0 0 0.5702 0.0315 0.9937 H 0 0 0 0 0 0 -1.1767 1.8207 0.0426 H 0 0 0 0 0 0 2.7343 7.6493 -2.7892 H 0 0 0 0 0 0 2.1170 7.4983 -4.4523 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 28 1 0 0 0 21 29 1 0 0 0 M END > ZINC03590822 > 6_S_14_4_8_7 > 8_S_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > 26.996 > 0.000130851 > 1 > 6_S_14_4_8_7 > 8_S_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > 6_S_14_4_8_7 > 8_S_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > ZINC03590822-1422 $$$$ ZINC03590827 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.9423 5.0427 -2.6236 C 0 0 0 0 0 0 0.8087 5.3302 -3.9204 N 0 0 0 0 0 0 1.1961 6.6293 -3.8535 C 0 0 0 0 0 0 1.5607 7.1428 -2.6860 N 0 0 0 0 0 0 1.3876 6.0658 -1.8739 N 0 0 0 0 0 0 1.6161 6.1566 -0.3992 C 0 0 2 0 0 0 0.8722 6.8663 -0.0309 H 0 0 0 0 0 0 3.0700 6.5375 -0.0601 C 0 0 2 0 0 0 3.7032 6.5218 -0.9487 H 0 0 0 0 0 0 3.4757 5.4499 0.9444 C 0 0 2 0 0 0 4.1031 4.7066 0.4486 H 0 0 0 0 0 0 2.1373 4.8122 1.3477 C 0 0 1 0 0 0 1.6415 5.4221 2.1068 H 0 0 0 0 0 0 1.4118 4.8913 0.1308 O 0 0 0 0 0 0 2.2465 3.3494 1.8060 C 0 0 0 0 0 0 0.9995 2.9235 2.3196 O 0 0 0 0 0 0 4.1610 6.0106 2.0597 O 0 0 0 0 0 0 3.1582 7.7853 0.5988 O 0 0 0 0 0 0 1.2143 7.4661 -5.0554 C 0 0 0 0 0 0 1.8332 9.2476 -5.8352 H 0 0 0 0 0 0 0.7443 6.9836 -6.2244 N 0 0 0 0 0 0 0.8718 7.8353 -7.3297 O 0 0 0 0 0 0 0.7058 4.0738 -2.2016 H 0 0 0 0 0 0 2.9904 3.2689 2.6004 H 0 0 0 0 0 0 2.5650 2.6983 0.9912 H 0 0 0 0 0 0 1.0962 2.0641 2.7038 H 0 0 0 0 0 0 5.0322 6.2694 1.7872 H 0 0 0 0 0 0 3.3336 7.5595 1.5118 H 0 0 0 0 0 0 0.5420 6.0131 -6.4536 H 0 0 0 0 0 0 -0.0213 8.0614 -7.5658 H 0 0 0 0 0 0 1.7126 8.7108 -4.9890 N 0 3 0 0 0 0 2.0479 9.0250 -4.0849 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 21 1 0 0 0 19 31 2 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC03590827 > 6_S_14_5_8_7 > 8_S_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > 60.3768 > 6.16655e-05 > 1 > 6_S_14_5_8_7 > 8_S_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > 6_S_14_5_8_7 > 8_S_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > ZINC03590827-1423 $$$$ ZINC03594365 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -0.3336 -4.1544 0.8412 C 0 0 0 0 0 0 1.0370 -3.8682 0.2050 C 0 0 1 0 0 0 1.6837 -4.7453 0.2716 H 0 0 0 0 0 0 0.9487 -3.4105 -1.2598 C 0 0 1 0 0 0 0.0074 -2.8932 -1.4539 H 0 0 0 0 0 0 2.1319 -2.4644 -1.3945 C 0 0 1 0 0 0 1.9462 -1.6838 -2.1356 H 0 0 0 0 0 0 2.2196 -1.8613 0.0141 C 0 0 2 0 0 0 3.2128 -1.5294 0.3169 H 0 0 0 0 0 0 1.6798 -2.7968 0.8988 O 0 0 0 0 0 0 1.3755 -0.6227 0.0715 N 0 0 1 0 0 0 1.8946 0.6088 -0.1086 N 0 0 0 0 0 0 0.7867 1.3183 -0.0575 C 0 0 0 0 0 0 -0.3510 0.5961 0.1061 N 0 0 0 0 0 0 0.0264 -0.6389 0.1769 N 0 0 0 0 0 0 0.7675 2.7028 -0.1798 N 0 0 0 0 0 0 3.3116 -3.1830 -1.7724 O 0 0 0 0 0 0 1.1513 -4.4568 -2.1834 O 0 0 0 0 0 0 -0.1734 -4.8833 2.0442 O 0 0 0 0 0 0 -0.8816 -3.2297 1.0258 H 0 0 0 0 0 0 -0.9355 -4.7575 0.1596 H 0 0 0 0 0 0 -0.0872 3.1759 0.0689 H 0 0 0 0 0 0 1.6382 3.1973 -0.0742 H 0 0 0 0 0 0 4.0291 -2.5729 -1.8712 H 0 0 0 0 0 0 2.1039 -4.4944 -2.2597 H 0 0 0 0 0 0 -1.0206 -4.9991 2.4464 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 17 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 22 1 0 0 0 16 23 1 0 0 0 17 24 1 0 0 0 18 25 1 0 0 0 19 26 1 0 0 0 M END > ZINC03594365 > 2_S_10_4_1_3 > 4_S_18_6_2_5 > 6_S_17_8_4_7 > 8_S_10_11_6_9 > 13.9977 > 0.000122011 > 1 > 2_S_10_4_1_3 > 4_S_18_6_2_5 > 6_S_17_8_4_7 > 8_S_10_11_6_9 > 11_S_15_12_8 > 2_S_10_4_1_3 > 4_S_18_6_2_5 > 6_S_17_8_4_7 > 8_S_10_11_6_9 > 11_S_15_12_8 > ZINC03594365-1424 $$$$ ZINC03594366 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 0.8482 2.2749 -0.8034 C 0 0 0 0 0 0 1.2950 3.4317 0.1146 C 0 0 1 0 0 0 1.0968 3.1579 1.1524 H 0 0 0 0 0 0 2.7793 3.8307 -0.0508 C 0 0 1 0 0 0 3.2422 3.2645 -0.8611 H 0 0 0 0 0 0 2.7625 5.3209 -0.3986 C 0 0 1 0 0 0 3.4681 5.5679 -1.1939 H 0 0 0 0 0 0 1.3178 5.5600 -0.8460 C 0 0 2 0 0 0 0.9700 6.5802 -0.6805 H 0 0 0 0 0 0 0.5453 4.6122 -0.1738 O 0 0 0 0 0 0 1.1383 5.3536 -2.3244 N 0 0 0 0 0 0 0.1757 5.7779 -3.1546 C 0 0 0 0 0 0 0.3810 5.3691 -4.3933 N 0 0 0 0 0 0 1.5412 4.6243 -4.2969 N 0 0 0 0 0 0 1.9900 4.6022 -3.0744 N 0 0 0 0 0 0 -0.9008 6.5383 -2.7365 N 0 0 0 0 0 0 3.1103 6.1131 0.7266 O 0 0 0 0 0 0 3.5140 3.6287 1.1480 O 0 0 0 0 0 0 -0.3847 1.7501 -0.3502 O 0 0 0 0 0 0 1.5841 1.4701 -0.7700 H 0 0 0 0 0 0 0.7589 2.5848 -1.8435 H 0 0 0 0 0 0 -1.1590 6.5422 -1.7612 H 0 0 0 0 0 0 -1.6520 6.6684 -3.3971 H 0 0 0 0 0 0 3.9240 5.7500 1.0556 H 0 0 0 0 0 0 3.0257 4.0637 1.8362 H 0 0 0 0 0 0 -0.6716 1.0765 -0.9488 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 17 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 22 1 0 0 0 16 23 1 0 0 0 17 24 1 0 0 0 18 25 1 0 0 0 19 26 1 0 0 0 M END > ZINC03594366 > 2_S_10_4_1_3 > 4_S_18_6_2_5 > 6_S_17_8_4_7 > 8_S_10_11_6_9 > 33.5532 > 0.000149601 > 1 > 2_S_10_4_1_3 > 4_S_18_6_2_5 > 6_S_17_8_4_7 > 8_S_10_11_6_9 > 2_S_10_4_1_3 > 4_S_18_6_2_5 > 6_S_17_8_4_7 > 8_S_10_11_6_9 > ZINC03594366-1425 $$$$ ZINC03595126 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.6005 5.3076 0.3979 C 0 0 0 0 0 0 -0.8117 5.2629 0.4148 N 0 0 0 0 0 0 -1.3368 6.1070 0.5676 H 0 0 0 0 0 0 -1.5369 4.1404 0.2349 C 0 0 0 0 0 0 -2.7645 4.1368 0.2648 O 0 0 0 0 0 0 -0.6924 2.9381 0.0052 C 0 0 0 0 0 0 0.6663 3.1089 0.0116 C 0 0 0 0 0 0 1.3797 4.2739 0.2112 N 0 0 0 0 0 0 1.2219 1.8552 -0.2259 N 0 0 0 0 0 0 0.1638 1.0336 -0.3749 C 0 0 0 0 0 0 -1.0282 1.6097 -0.2302 N 0 0 0 0 0 0 2.6754 1.5091 -0.3137 C 0 0 1 0 0 0 3.0736 2.2010 -1.0583 H 0 0 0 0 0 0 3.3277 1.6251 1.0759 C 0 0 1 0 0 0 2.7146 2.2238 1.7518 H 0 0 0 0 0 0 3.3656 0.1634 1.4975 C 0 0 1 0 0 0 2.3685 -0.1202 1.8353 H 0 0 0 0 0 0 3.6375 -0.5413 0.1759 C 0 0 2 0 0 0 4.6792 -0.3831 -0.1121 H 0 0 0 0 0 0 2.7766 0.1676 -0.7124 O 0 0 0 0 0 0 3.2923 -2.0391 0.1939 C 0 0 0 0 0 0 3.9061 -2.6842 -0.9022 O 0 0 0 0 0 0 4.2772 -0.1865 2.5970 C 0 0 0 0 0 0 4.9889 -0.4601 3.4672 N 0 0 0 0 0 0 4.6110 2.2246 0.9809 O 0 0 0 0 0 0 0.9987 6.3105 0.5621 H 0 0 0 0 0 0 0.2705 -0.0204 -0.5871 H 0 0 0 0 0 0 3.6690 -2.5048 1.1058 H 0 0 0 0 0 0 2.2124 -2.1912 0.1715 H 0 0 0 0 0 0 3.6222 -3.5853 -0.9354 H 0 0 0 0 0 0 4.9711 2.3667 1.8456 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 24 3 0 0 0 25 31 1 0 0 0 M END > ZINC03595126 > 12_R_20_9_14_13 > 14_R_25_12_16_15 > 16_R_14_18_23_17 > 18_S_20_21_16_19 > 44.8359 > 0.000128883 > 1 > 12_R_20_9_14_13 > 14_R_25_12_16_15 > 16_R_14_18_23_17 > 18_S_20_21_16_19 > 12_R_20_9_14_13 > 14_R_25_12_16_15 > 16_R_14_18_23_17 > 18_S_20_21_16_19 > ZINC03595126-1426 $$$$ ZINC03595126 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.6743 5.3754 0.5653 C 0 0 0 0 0 0 -0.6233 5.5279 0.4986 N 0 0 0 0 0 0 2.3592 4.0922 0.4065 H 0 0 0 0 0 0 -1.4534 4.4300 0.1811 C 0 0 0 0 0 0 -2.6777 4.5127 0.1044 O 0 0 0 0 0 0 -0.7700 3.1145 -0.0642 C 0 0 0 0 0 0 0.5836 3.0687 0.0344 C 0 0 0 0 0 0 1.3479 4.1760 0.3485 N 0 0 0 0 0 0 1.0005 1.7734 -0.2141 N 0 0 0 0 0 0 -0.1448 1.1128 -0.4780 C 0 0 0 0 0 0 -1.2575 1.8496 -0.3913 N 0 0 0 0 0 0 2.4060 1.2844 -0.2156 C 0 0 1 0 0 0 2.8871 1.8249 -1.0338 H 0 0 0 0 0 0 3.0587 1.5105 1.1615 C 0 0 1 0 0 0 2.3275 1.8500 1.8979 H 0 0 0 0 0 0 3.5212 0.0933 1.5131 C 0 0 1 0 0 0 2.7229 -0.3817 2.0843 H 0 0 0 0 0 0 3.5923 -0.6063 0.1614 C 0 0 2 0 0 0 4.4831 -0.2762 -0.3785 H 0 0 0 0 0 0 2.4185 -0.0896 -0.4516 O 0 0 0 0 0 0 3.5389 -2.1396 0.2501 C 0 0 0 0 0 0 3.9593 -2.6932 -0.9788 O 0 0 0 0 0 0 4.7284 -0.0335 2.3428 C 0 0 0 0 0 0 5.6743 -0.1292 3.0008 N 0 0 0 0 0 0 4.1016 2.4683 1.0559 O 0 0 0 0 0 0 1.3268 6.2171 0.8055 H 0 0 0 0 0 0 -0.1633 0.0629 -0.7329 H 0 0 0 0 0 0 4.2145 -2.5004 1.0271 H 0 0 0 0 0 0 2.5350 -2.4838 0.5026 H 0 0 0 0 0 0 3.8512 -3.6325 -0.9535 H 0 0 0 0 0 0 4.5996 2.5038 1.8644 H 0 0 0 0 0 0 1 26 1 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 2 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 24 3 0 0 0 25 31 1 0 0 0 M END > ZINC03595126 > 12_R_20_9_14_13 > 14_R_25_12_16_15 > 16_R_14_18_23_17 > 18_S_20_21_16_19 > 54.2539 > 6.80536e-05 > 1 > 12_R_20_9_14_13 > 14_R_25_12_16_15 > 16_R_14_18_23_17 > 18_S_20_21_16_19 > 12_R_20_9_14_13 > 14_R_25_12_16_15 > 16_R_14_18_23_17 > 18_S_20_21_16_19 > ZINC03595126-1427 $$$$ ZINC03595126 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.5627 5.2222 0.7538 C 0 0 0 0 0 0 -0.7700 5.2607 0.6804 N 0 0 0 0 0 0 -3.0703 3.3043 -0.0997 H 0 0 0 0 0 0 -1.4426 4.1606 0.2934 C 0 0 0 0 0 0 -2.7990 4.1599 0.2032 O 0 0 0 0 0 0 -0.7215 2.9963 -0.0195 C 0 0 0 0 0 0 0.6877 3.0963 0.1067 C 0 0 0 0 0 0 1.3826 4.1974 0.5002 N 0 0 0 0 0 0 1.1696 1.8450 -0.2357 N 0 0 0 0 0 0 0.0679 1.1343 -0.5618 C 0 0 0 0 0 0 -1.1171 1.7385 -0.4382 N 0 0 0 0 0 0 2.5989 1.4285 -0.3108 C 0 0 1 0 0 0 3.0198 2.0413 -1.1114 H 0 0 0 0 0 0 3.3051 1.6070 1.0491 C 0 0 1 0 0 0 2.7050 2.1904 1.7480 H 0 0 0 0 0 0 3.4296 0.1602 1.5059 C 0 0 1 0 0 0 2.4740 -0.1415 1.9354 H 0 0 0 0 0 0 3.6070 -0.5799 0.1882 C 0 0 2 0 0 0 4.6048 -0.3859 -0.2123 H 0 0 0 0 0 0 2.6217 0.0619 -0.6148 O 0 0 0 0 0 0 3.3365 -2.0890 0.2863 C 0 0 0 0 0 0 3.8052 -2.7274 -0.8825 O 0 0 0 0 0 0 4.4404 -0.1332 2.5324 C 0 0 0 0 0 0 5.2291 -0.3667 3.3458 N 0 0 0 0 0 0 4.5569 2.2464 0.8758 O 0 0 0 0 0 0 1.0397 6.1395 1.0686 H 0 0 0 0 0 0 0.1398 0.1116 -0.9082 H 0 0 0 0 0 0 3.8709 -2.5151 1.1368 H 0 0 0 0 0 0 2.2745 -2.2905 0.4323 H 0 0 0 0 0 0 3.6339 -3.6557 -0.8247 H 0 0 0 0 0 0 4.8382 2.6313 1.6946 H 0 0 0 0 0 0 1 26 1 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 2 4 2 0 0 0 3 5 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 24 3 0 0 0 25 31 1 0 0 0 M END > ZINC03595126 > 12_R_20_9_14_13 > 14_R_25_12_16_15 > 16_R_14_18_23_17 > 18_S_20_21_16_19 > -21.9699 > 8.04379e-05 > 1 > 12_R_20_9_14_13 > 14_R_25_12_16_15 > 16_R_14_18_23_17 > 18_S_20_21_16_19 > 12_R_20_9_14_13 > 14_R_25_12_16_15 > 16_R_14_18_23_17 > 18_S_20_21_16_19 > ZINC03595126-1428 $$$$ ZINC03595130 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.2339 1.2379 -0.6451 C 0 0 0 0 0 0 -1.0029 1.7217 -0.4799 N 0 0 0 0 0 0 -1.1691 2.9974 -0.0726 C 0 0 0 0 0 0 -0.0241 3.7935 0.1680 C 0 0 0 0 0 0 1.2193 3.1470 -0.0521 C 0 0 0 0 0 0 1.4056 1.8595 -0.4635 N 0 0 0 0 0 0 2.1824 4.0883 0.2240 N 0 0 0 0 0 0 1.4883 5.2136 0.6172 C 0 0 0 0 0 0 0.1844 5.1028 0.5844 N 0 0 0 0 0 0 3.6441 3.8538 0.1573 C 0 0 1 0 0 0 3.8446 3.0975 0.9203 H 0 0 0 0 0 0 4.0566 3.4454 -1.2733 C 0 0 1 0 0 0 3.2112 3.4960 -1.9615 H 0 0 0 0 0 0 5.0655 4.5353 -1.6210 C 0 0 1 0 0 0 4.5155 5.3484 -2.0950 H 0 0 0 0 0 0 5.5285 5.0293 -0.2572 C 0 0 2 0 0 0 6.2093 4.2996 0.1879 H 0 0 0 0 0 0 4.2939 5.0513 0.4459 O 0 0 0 0 0 0 6.1650 6.4258 -0.2870 C 0 0 0 0 0 0 6.8050 6.6656 0.9482 O 0 0 0 0 0 0 6.1515 4.2000 -2.5548 C 0 0 0 0 0 0 7.0090 3.9542 -3.2927 N 0 0 0 0 0 0 4.5914 2.1362 -1.2959 O 0 0 0 0 0 0 -2.4150 3.4505 0.0858 N 0 0 0 0 0 0 0.2879 0.2071 -0.9694 H 0 0 0 0 0 0 1.9839 6.1242 0.9304 H 0 0 0 0 0 0 6.9190 6.4830 -1.0739 H 0 0 0 0 0 0 5.4199 7.1965 -0.4894 H 0 0 0 0 0 0 7.1973 7.5263 0.9362 H 0 0 0 0 0 0 3.8746 1.5391 -1.1080 H 0 0 0 0 0 0 -2.5405 4.4017 0.3995 H 0 0 0 0 0 0 -3.1949 2.8394 -0.0922 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 23 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 22 3 0 0 0 23 30 1 0 0 0 24 31 1 0 0 0 24 32 1 0 0 0 M END > ZINC03595130 > 10_R_18_7_12_11 > 12_R_23_10_14_13 > 14_R_12_16_21_15 > 16_S_18_19_14_17 > 4.53079 > 0.000142731 > 1 > 10_R_18_7_12_11 > 12_R_23_10_14_13 > 14_R_12_16_21_15 > 16_S_18_19_14_17 > 10_R_18_7_12_11 > 12_R_23_10_14_13 > 14_R_12_16_21_15 > 16_S_18_19_14_17 > ZINC03595130-1429 $$$$ ZINC03595405 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.5971 1.8137 -0.8623 C 0 0 0 0 0 0 1.7330 1.1379 -0.6606 N 0 0 0 0 0 0 1.2717 -0.0368 -0.0799 C 0 0 0 0 0 0 1.9706 -1.2391 0.4044 C 0 0 0 0 0 0 1.2569 -2.2077 0.9196 N 0 0 0 0 0 0 -0.1620 -2.1354 1.0287 C 0 0 0 0 0 0 -0.8340 -3.0370 1.5198 O 0 0 0 0 0 0 -0.7970 -1.0213 0.5721 N 0 0 0 0 0 0 -1.8003 -0.9421 0.6589 H 0 0 0 0 0 0 -0.0744 -0.0179 0.0387 C 0 0 0 0 0 0 -0.5321 1.1878 -0.4653 N 0 0 0 0 0 0 -1.9016 1.6551 -0.5664 C 0 0 0 0 0 0 -2.5795 1.7732 0.7938 C 0 0 1 0 0 0 -1.8581 2.3065 2.0095 C 0 0 0 0 0 0 -3.0414 3.0705 1.4606 C 0 0 0 0 0 0 -2.7851 4.4256 0.8004 C 0 0 0 0 0 0 -2.5193 5.4001 1.7832 O 0 0 0 0 0 0 -4.3708 3.0537 2.2199 C 0 0 0 0 0 0 -4.3904 4.0005 3.2777 O 0 0 0 0 0 0 -3.3423 0.6431 1.0382 F 0 0 0 0 0 0 3.3392 -1.2091 0.2565 N 0 0 0 0 0 0 0.5889 2.7956 -1.3134 H 0 0 0 0 0 0 -1.9131 2.6058 -1.0951 H 0 0 0 0 0 0 -2.4595 0.9543 -1.1884 H 0 0 0 0 0 0 -1.9932 1.7753 2.9492 H 0 0 0 0 0 0 -0.8772 2.7580 1.8746 H 0 0 0 0 0 0 -1.9220 4.3893 0.1379 H 0 0 0 0 0 0 -3.6516 4.7195 0.2067 H 0 0 0 0 0 0 -3.1120 5.2104 2.5121 H 0 0 0 0 0 0 -5.1899 3.2528 1.5275 H 0 0 0 0 0 0 -4.5440 2.0630 2.6431 H 0 0 0 0 0 0 -5.1653 3.8554 3.8049 H 0 0 0 0 0 0 3.9526 -1.9535 0.5446 H 0 0 0 0 0 0 3.7994 -0.4069 -0.1513 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03595405 > 13_R_20_12_15_14 > 33.5024 > 0.000128695 > 1 > 13_R_20_12_15_14 > 13_R_20_12_15_14 > ZINC03595405-1430 $$$$ ZINC03595407 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.0829 2.3876 7.2036 C 0 0 0 0 0 0 -2.7822 2.8234 6.1389 N 0 0 0 0 0 0 -2.3892 2.0519 5.1261 C 0 0 0 0 0 0 -2.7181 1.9681 3.7400 C 0 0 0 0 0 0 -2.1036 1.0146 2.9674 N 0 0 0 0 0 0 -1.1900 0.1918 3.5453 C 0 0 0 0 0 0 -0.8448 0.2245 4.8353 N 0 0 0 0 0 0 -1.4327 1.1456 5.6374 C 0 0 0 0 0 0 -1.2523 1.3657 6.9347 N 0 0 0 0 0 0 -0.5603 -0.7379 2.8270 N 0 0 0 0 0 0 -2.4019 0.9391 1.5283 C 0 0 0 0 0 0 -1.4330 1.7739 0.6989 C 0 0 1 0 0 0 -0.2249 1.1657 0.0350 C 0 0 0 0 0 0 -1.3366 1.7315 -0.8237 C 0 0 0 0 0 0 -1.1012 3.0412 -1.5783 C 0 0 0 0 0 0 -0.4280 2.8262 -2.8105 O 0 0 0 0 0 0 -2.2230 0.7769 -1.6223 C 0 0 0 0 0 0 -1.4859 0.2344 -2.6954 O 0 0 0 0 0 0 -1.2297 3.0182 1.2728 F 0 0 0 0 0 0 -3.8846 3.0843 3.1067 Cl 0 0 0 0 0 0 -2.1810 2.8218 8.1923 H 0 0 0 0 0 0 -0.7327 -0.8811 1.8463 H 0 0 0 0 0 0 0.1142 -1.3425 3.2725 H 0 0 0 0 0 0 -3.4191 1.2722 1.3274 H 0 0 0 0 0 0 -2.3892 -0.1002 1.2017 H 0 0 0 0 0 0 -0.1175 0.0836 0.0394 H 0 0 0 0 0 0 0.7086 1.7218 0.0840 H 0 0 0 0 0 0 -2.0567 3.5369 -1.7561 H 0 0 0 0 0 0 -0.4997 3.7177 -0.9692 H 0 0 0 0 0 0 -0.2034 3.6676 -3.1851 H 0 0 0 0 0 0 -2.5871 -0.0445 -1.0082 H 0 0 0 0 0 0 -3.0947 1.3116 -2.0017 H 0 0 0 0 0 0 -0.9817 0.9621 -3.0600 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC03595407 > 12_R_19_11_14_13 > 6.96328 > 9.40573e-05 > 1 > 12_R_19_11_14_13 > 12_R_19_11_14_13 > ZINC03595407-1431 $$$$ ZINC03595409 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.5738 1.9491 0.3789 C 0 0 0 0 0 0 3.3854 0.6331 0.5988 N 0 0 0 0 0 0 2.1385 0.4015 0.1963 C 0 0 0 0 0 0 1.3050 -0.7547 0.1499 C 0 0 0 0 0 0 0.0313 -0.6373 -0.3255 N 0 0 0 0 0 0 -0.4091 0.5768 -0.7484 C 0 0 0 0 0 0 0.3258 1.7007 -0.7310 N 0 0 0 0 0 0 1.5980 1.6282 -0.2633 C 0 0 0 0 0 0 2.5091 2.5858 -0.1426 N 0 0 0 0 0 0 -0.8687 -1.7910 -0.4108 C 0 0 0 0 0 0 -1.3888 -2.2473 0.9505 C 0 0 1 0 0 0 -1.6504 -1.2803 2.0823 C 0 0 0 0 0 0 -2.8091 -2.0376 1.4765 C 0 0 0 0 0 0 -3.8327 -1.2573 0.6528 C 0 0 0 0 0 0 -4.6889 -0.5298 1.5048 O 0 0 0 0 0 0 -3.4613 -3.1817 2.2559 C 0 0 0 0 0 0 -4.4090 -2.7095 3.2024 O 0 0 0 0 0 0 -0.7397 -3.4070 1.3408 F 0 0 0 0 0 0 1.7643 -1.9403 0.5809 N 0 0 0 0 0 0 4.5055 2.4552 0.6048 H 0 0 0 0 0 0 -1.4179 0.6702 -1.1263 H 0 0 0 0 0 0 -1.7009 -1.5703 -1.0781 H 0 0 0 0 0 0 -0.3438 -2.6176 -0.8934 H 0 0 0 0 0 0 -1.3266 -1.5707 3.0790 H 0 0 0 0 0 0 -1.6023 -0.2132 1.8767 H 0 0 0 0 0 0 -3.3445 -0.5456 -0.0111 H 0 0 0 0 0 0 -4.4135 -1.9446 0.0365 H 0 0 0 0 0 0 -4.8446 -1.0922 2.2647 H 0 0 0 0 0 0 -3.9426 -3.8693 1.5590 H 0 0 0 0 0 0 -2.6975 -3.7499 2.7887 H 0 0 0 0 0 0 -4.6909 -3.4363 3.7419 H 0 0 0 0 0 0 1.1169 -2.6798 0.8172 H 0 0 0 0 0 0 2.6574 -1.9536 1.0547 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03595409 > 11_R_18_10_13_12 > 36.6691 > 0.000167796 > 1 > 11_R_18_10_13_12 > 11_R_18_10_13_12 > ZINC03595409-1432 $$$$ ZINC03595411 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -0.1735 1.0744 -0.6140 C 0 0 0 0 0 0 0.9644 1.7752 -0.5735 N 0 0 0 0 0 0 1.8843 0.8082 -0.1882 C 0 0 0 0 0 0 3.3365 0.8684 0.0489 C 0 0 0 0 0 0 3.9529 -0.2271 0.4130 N 0 0 0 0 0 0 3.2687 -1.4645 0.5895 C 0 0 0 0 0 0 3.8404 -2.4910 0.9436 O 0 0 0 0 0 0 1.9279 -1.5082 0.3594 N 0 0 0 0 0 0 1.4169 -2.3681 0.5072 H 0 0 0 0 0 0 1.2808 -0.3890 -0.0167 C 0 0 0 0 0 0 -0.0687 -0.2321 -0.2880 N 0 0 0 0 0 0 -1.1206 -1.2327 -0.2676 C 0 0 0 0 0 0 -1.2647 -1.9022 1.0871 C 0 0 1 0 0 0 -1.4640 -1.1093 2.3567 C 0 0 0 0 0 0 -2.5814 -1.9821 1.8292 C 0 0 2 0 0 0 -3.4174 -1.4601 1.3671 H 0 0 0 0 0 0 -2.9875 -3.2414 2.5660 C 0 0 0 0 0 0 -4.0420 -2.9366 3.4554 O 0 0 0 0 0 0 -0.4337 -3.0039 1.2021 F 0 0 0 0 0 0 3.9018 2.1087 -0.1467 N 0 0 0 0 0 0 -1.1135 1.5287 -0.8927 H 0 0 0 0 0 0 -2.0621 -0.7526 -0.5361 H 0 0 0 0 0 0 -0.9121 -1.9840 -1.0299 H 0 0 0 0 0 0 -0.9319 -1.4440 3.2449 H 0 0 0 0 0 0 -1.5963 -0.0328 2.2738 H 0 0 0 0 0 0 -3.3134 -3.9936 1.8463 H 0 0 0 0 0 0 -2.1373 -3.6504 3.1146 H 0 0 0 0 0 0 -4.2597 -3.7115 3.9533 H 0 0 0 0 0 0 3.3367 2.8973 -0.4299 H 0 0 0 0 0 0 4.8813 2.3057 -0.0241 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC03595411 > 13_R_19_12_15_14 > 15_R_13_17_14_16 > 15.7204 > 0.00012015 > 1 > 13_R_19_12_15_14 > 15_R_13_17_14_16 > 13_R_19_12_15_14 > 15_R_13_17_14_16 > ZINC03595411-1433 $$$$ ZINC03595416 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 2.2148 3.7964 -0.9373 C 0 0 0 0 0 0 1.0341 3.0716 -0.3169 C 0 0 0 0 0 0 -0.2174 3.5966 -0.2860 C 0 0 0 0 0 0 -1.3031 2.9424 0.2760 N 0 0 0 0 0 0 -1.1374 1.6557 0.8107 C 0 0 0 0 0 0 -2.0682 1.0097 1.2852 O 0 0 0 0 0 0 0.1419 1.1238 0.7847 N 0 0 0 0 0 0 0.2682 0.2036 1.1708 H 0 0 0 0 0 0 1.2680 1.7454 0.2581 C 0 0 0 0 0 0 2.3518 1.1662 0.3005 O 0 0 0 0 0 0 -2.6876 3.5398 0.2639 C 0 0 2 0 0 0 -3.1851 3.2171 1.1824 H 0 0 0 0 0 0 -3.4809 3.1814 -1.0083 C 0 0 1 0 0 0 -4.3232 2.5424 -0.7429 H 0 0 0 0 0 0 -3.8978 4.5479 -1.5493 C 0 0 2 0 0 0 -3.1702 4.8540 -2.3030 H 0 0 0 0 0 0 -3.7296 5.4612 -0.3309 C 0 0 1 0 0 0 -4.5926 5.3568 0.3309 H 0 0 0 0 0 0 -2.5746 4.9269 0.2969 O 0 0 0 0 0 0 -3.4703 6.9350 -0.6804 C 0 0 0 0 0 0 -3.8259 7.7407 0.4232 O 0 0 0 0 0 0 -5.3147 4.5833 -2.1537 C 0 0 0 0 0 0 -5.3697 3.7979 -3.3254 O 0 0 0 0 0 0 -2.7285 2.5314 -1.9027 F 0 0 0 0 0 0 2.6288 3.2049 -1.7546 H 0 0 0 0 0 0 1.9336 4.7727 -1.3308 H 0 0 0 0 0 0 2.9986 3.9410 -0.1931 H 0 0 0 0 0 0 -0.3755 4.5688 -0.7293 H 0 0 0 0 0 0 -2.4257 7.0922 -0.9539 H 0 0 0 0 0 0 -4.0766 7.2483 -1.5309 H 0 0 0 0 0 0 -3.4472 8.6003 0.3122 H 0 0 0 0 0 0 -6.0533 4.2219 -1.4363 H 0 0 0 0 0 0 -5.5943 5.6058 -2.4104 H 0 0 0 0 0 0 -6.2409 3.8344 -3.6946 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 24 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC03595416 > 11_S_19_4_13_12 > 13_R_24_11_15_14 > 15_S_13_17_22_16 > 17_R_19_20_15_18 > -14.5518 > 0.000101101 > 1 > 11_S_19_4_13_12 > 13_R_24_11_15_14 > 15_S_13_17_22_16 > 17_R_19_20_15_18 > 11_S_19_4_13_12 > 13_R_24_11_15_14 > 15_S_13_17_22_16 > 17_R_19_20_15_18 > ZINC03595416-1434 $$$$ ZINC03595418 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.9372 -1.1904 -1.5460 C 0 0 0 0 0 0 -1.9682 -1.7145 -2.2411 C 0 0 0 0 0 0 -3.3041 -1.4123 -1.7759 C 0 0 0 0 0 0 -3.4953 -0.6596 -0.7136 N 0 0 0 0 0 0 -2.4621 -0.1177 0.0031 C 0 0 0 0 0 0 -2.6646 0.5702 0.9988 O 0 0 0 0 0 0 -1.1497 -0.3841 -0.4352 N 0 0 0 0 0 0 -0.0236 0.2242 0.3586 C 0 0 2 0 0 0 -0.2218 -0.0450 1.3990 H 0 0 0 0 0 0 0.0962 1.7442 0.1470 C 0 0 1 0 0 0 -0.4577 2.3012 0.9046 H 0 0 0 0 0 0 1.6036 1.9446 0.1655 C 0 0 2 0 0 0 1.8820 2.8084 -0.4397 H 0 0 0 0 0 0 2.1146 0.6437 -0.4694 C 0 0 1 0 0 0 3.1150 0.4083 -0.1028 H 0 0 0 0 0 0 1.1888 -0.3531 -0.0354 O 0 0 0 0 0 0 2.1403 0.6881 -2.0110 C 0 0 0 0 0 0 2.8880 -0.4064 -2.4997 O 0 0 0 0 0 0 2.1611 2.1674 1.5847 C 0 0 0 0 0 0 1.6631 3.3783 2.1162 O 0 0 0 0 0 0 -0.3743 2.0862 -1.0592 F 0 0 0 0 0 0 -4.3754 -1.8977 -2.4174 N 0 0 0 0 0 0 -1.7766 -2.4895 -3.3241 F 0 0 0 0 0 0 0.0607 -1.4230 -1.8842 H 0 0 0 0 0 0 1.1389 0.6834 -2.4413 H 0 0 0 0 0 0 2.6280 1.6022 -2.3526 H 0 0 0 0 0 0 2.8795 -0.3880 -3.4452 H 0 0 0 0 0 0 1.8998 1.3404 2.2470 H 0 0 0 0 0 0 3.2506 2.2203 1.5553 H 0 0 0 0 0 0 2.0476 3.5313 2.9686 H 0 0 0 0 0 0 -4.2301 -2.4792 -3.2302 H 0 0 0 0 0 0 -5.2959 -1.6723 -2.0760 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 21 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC03595418 > 8_S_16_7_10_9 > 10_R_21_8_12_11 > 12_S_10_14_19_13 > 14_R_16_17_12_15 > 1.2891 > 0.000102218 > 1 > 8_S_16_7_10_9 > 10_R_21_8_12_11 > 12_S_10_14_19_13 > 14_R_16_17_12_15 > 8_S_16_7_10_9 > 10_R_21_8_12_11 > 12_S_10_14_19_13 > 14_R_16_17_12_15 > ZINC03595418-1435 $$$$ ZINC03595419 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.7684 -1.2151 3.1058 C 0 0 0 0 0 0 2.6855 -1.1767 2.2983 C 0 0 0 0 0 0 2.5822 -1.9770 1.1699 N 0 0 0 0 0 0 3.6089 -2.8890 0.8586 C 0 0 0 0 0 0 3.5186 -3.6386 -0.1106 O 0 0 0 0 0 0 4.6985 -2.9154 1.6846 N 0 0 0 0 0 0 4.8127 -2.1458 2.7434 C 0 0 0 0 0 0 5.9287 -2.2632 3.4719 N 0 0 0 0 0 0 1.3780 -1.9603 0.2594 C 0 0 2 0 0 0 1.0273 -2.9947 0.2248 H 0 0 0 0 0 0 1.6904 -1.3855 -1.1371 C 0 0 1 0 0 0 1.9252 -2.1737 -1.8543 H 0 0 0 0 0 0 0.4316 -0.5869 -1.4384 C 0 0 2 0 0 0 0.6579 0.2507 -2.0995 H 0 0 0 0 0 0 0.0219 -0.0893 -0.0457 C 0 0 1 0 0 0 -1.0539 0.0881 -0.0063 H 0 0 0 0 0 0 0.3721 -1.1648 0.8243 O 0 0 0 0 0 0 0.7614 1.1940 0.3868 C 0 0 0 0 0 0 0.1110 1.7637 1.5049 O 0 0 0 0 0 0 -0.6678 -1.4322 -2.1100 C 0 0 0 0 0 0 -0.2449 -1.8497 -3.3922 O 0 0 0 0 0 0 2.7298 -0.5431 -1.0795 F 0 0 0 0 0 0 3.8134 -0.5687 3.9698 H 0 0 0 0 0 0 1.8911 -0.4945 2.5622 H 0 0 0 0 0 0 6.0833 -1.7098 4.2985 H 0 0 0 0 0 0 6.6155 -2.9327 3.1579 H 0 0 0 0 0 0 1.8110 1.0093 0.6153 H 0 0 0 0 0 0 0.7377 1.9288 -0.4191 H 0 0 0 0 0 0 0.5653 2.5553 1.7513 H 0 0 0 0 0 0 -0.9212 -2.3040 -1.5045 H 0 0 0 0 0 0 -1.5799 -0.8432 -2.2178 H 0 0 0 0 0 0 -0.9407 -2.3373 -3.8111 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 22 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC03595419 > 9_S_17_3_11_10 > 11_R_22_9_13_12 > 13_S_11_15_20_14 > 15_R_17_18_13_16 > -6.24537 > 0.000111314 > 1 > 9_S_17_3_11_10 > 11_R_22_9_13_12 > 13_S_11_15_20_14 > 15_R_17_18_13_16 > 9_S_17_3_11_10 > 11_R_22_9_13_12 > 13_S_11_15_20_14 > 15_R_17_18_13_16 > ZINC03595419-1436 $$$$ ZINC03595436 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.4105 0.4751 -5.0634 C 0 0 0 0 0 0 -1.9789 1.1163 -3.8104 C 0 0 0 0 0 0 -1.3874 1.0851 -2.5944 C 0 0 0 0 0 0 -1.9499 1.6842 -1.4735 N 0 0 0 0 0 0 -3.1757 2.3748 -1.6062 C 0 0 0 0 0 0 -3.6927 2.9464 -0.6506 O 0 0 0 0 0 0 -3.7648 2.3971 -2.8406 N 0 0 0 0 0 0 -3.2418 1.8202 -3.8968 C 0 0 0 0 0 0 -3.9221 1.9169 -5.0451 N 0 0 0 0 0 0 -1.2530 1.6293 -0.1703 C 0 0 2 0 0 0 -2.0053 1.6845 0.6193 H 0 0 0 0 0 0 -0.3070 2.8375 0.0271 C 0 0 0 0 0 0 1.0994 2.5797 -0.5377 C 0 0 2 0 0 0 1.0147 2.4220 -1.6135 H 0 0 0 0 0 0 1.7674 1.3429 0.1145 C 0 0 1 0 0 0 2.0451 1.5960 1.1392 H 0 0 0 0 0 0 0.7852 0.1827 0.2244 C 0 0 0 0 0 0 -0.5461 0.3032 0.0800 C 0 0 0 0 0 0 3.0476 0.9296 -0.6407 C 0 0 0 0 0 0 3.6713 -0.1853 -0.0265 O 0 0 0 0 0 0 1.9039 3.7244 -0.3361 O 0 0 0 0 0 0 -2.1012 -0.2737 -5.4520 H 0 0 0 0 0 0 -1.2412 1.2296 -5.8318 H 0 0 0 0 0 0 -0.4600 -0.0172 -4.8575 H 0 0 0 0 0 0 -0.4410 0.5730 -2.5135 H 0 0 0 0 0 0 -3.5791 1.4915 -5.8910 H 0 0 0 0 0 0 -4.7964 2.4209 -5.0315 H 0 0 0 0 0 0 -0.2186 3.0351 1.0968 H 0 0 0 0 0 0 -0.7491 3.7367 -0.4043 H 0 0 0 0 0 0 1.2113 -0.7868 0.4404 H 0 0 0 0 0 0 -1.1764 -0.5697 0.1779 H 0 0 0 0 0 0 2.8223 0.6888 -1.6803 H 0 0 0 0 0 0 3.7528 1.7625 -0.6520 H 0 0 0 0 0 0 4.5398 -0.2861 -0.3873 H 0 0 0 0 0 0 1.4370 4.4862 -0.6478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03595436 > 10_R_4_18_12_11 > 13_R_21_15_12_14 > 15_S_13_19_17_16 > -11.5145 > 7.26529e-05 > 1 > 10_R_4_18_12_11 > 13_R_21_15_12_14 > 15_S_13_19_17_16 > 10_R_4_18_12_11 > 13_R_21_15_12_14 > 15_S_13_19_17_16 > ZINC03595436-1437 $$$$ ZINC03595437 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.4288 -2.9922 3.5949 C 0 0 0 0 0 0 -0.7410 -3.9117 4.3033 C 0 0 0 0 0 0 -0.9235 -5.2991 3.9447 C 0 0 0 0 0 0 -1.7261 -5.6377 2.9607 N 0 0 0 0 0 0 -2.4307 -4.7192 2.2280 C 0 0 0 0 0 0 -3.1537 -5.0752 1.3038 O 0 0 0 0 0 0 -2.2892 -3.3506 2.5618 N 0 0 0 0 0 0 -3.0146 -2.3087 1.8041 C 0 0 2 0 0 0 -3.9408 -2.7464 1.4254 H 0 0 0 0 0 0 -2.2110 -1.8273 0.5726 C 0 0 0 0 0 0 -1.2601 -0.6657 0.9064 C 0 0 2 0 0 0 -0.5264 -1.0172 1.6328 H 0 0 0 0 0 0 -2.0178 0.5543 1.4881 C 0 0 1 0 0 0 -2.5818 1.0305 0.6842 H 0 0 0 0 0 0 -3.0516 0.1180 2.5194 C 0 0 0 0 0 0 -3.4788 -1.1474 2.6737 C 0 0 0 0 0 0 -1.0436 1.5983 2.0727 C 0 0 0 0 0 0 -1.7402 2.7251 2.5765 O 0 0 0 0 0 0 -0.5577 -0.2843 -0.2594 O 0 0 0 0 0 0 -0.2747 -6.2667 4.6045 N 0 0 0 0 0 0 0.0885 -3.5623 5.3028 F 0 0 0 0 0 0 -1.2827 -1.9568 3.8601 H 0 0 0 0 0 0 -2.9170 -1.4859 -0.1866 H 0 0 0 0 0 0 -1.6739 -2.6627 0.1213 H 0 0 0 0 0 0 -3.4582 0.8973 3.1486 H 0 0 0 0 0 0 -4.2222 -1.3716 3.4261 H 0 0 0 0 0 0 -0.3524 1.9322 1.2970 H 0 0 0 0 0 0 -0.4410 1.1613 2.8699 H 0 0 0 0 0 0 -1.1165 3.4123 2.7605 H 0 0 0 0 0 0 -0.1740 -1.0530 -0.6557 H 0 0 0 0 0 0 0.3423 -6.0119 5.3630 H 0 0 0 0 0 0 -0.4210 -7.2278 4.3377 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03595437 > 8_R_7_16_10_9 > 11_R_19_13_10_12 > 13_S_11_17_15_14 > 1.33882 > 0.000111564 > 1 > 8_R_7_16_10_9 > 11_R_19_13_10_12 > 13_S_11_17_15_14 > 8_R_7_16_10_9 > 11_R_19_13_10_12 > 13_S_11_17_15_14 > ZINC03595437-1438 $$$$ ZINC03595439 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.8294 -3.8709 4.4294 C 0 0 0 0 0 0 -1.5052 -2.9727 3.6793 C 0 0 0 0 0 0 -2.3117 -3.3453 2.6094 N 0 0 0 0 0 0 -2.4114 -4.7154 2.2722 C 0 0 0 0 0 0 -3.0818 -5.0912 1.3146 O 0 0 0 0 0 0 -1.7233 -5.6125 3.0429 N 0 0 0 0 0 0 -0.9753 -5.2589 4.0616 C 0 0 0 0 0 0 -0.3540 -6.2314 4.7369 N 0 0 0 0 0 0 -3.0198 -2.3160 1.8151 C 0 0 2 0 0 0 -3.9390 -2.7556 1.4213 H 0 0 0 0 0 0 -2.1829 -1.8560 0.5974 C 0 0 0 0 0 0 -1.2338 -0.6977 0.9444 C 0 0 2 0 0 0 -0.5294 -1.0454 1.7012 H 0 0 0 0 0 0 -2.0011 0.5369 1.4812 C 0 0 1 0 0 0 -2.5363 1.0028 0.6519 H 0 0 0 0 0 0 -3.0696 0.1238 2.4863 C 0 0 0 0 0 0 -3.5067 -1.1373 2.6491 C 0 0 0 0 0 0 -1.0380 1.5838 2.0782 C 0 0 0 0 0 0 -1.7402 2.7231 2.5455 O 0 0 0 0 0 0 -0.4882 -0.3410 -0.2024 O 0 0 0 0 0 0 -0.2201 -3.5299 5.2534 H 0 0 0 0 0 0 -1.3932 -1.9318 3.9417 H 0 0 0 0 0 0 -0.5026 -7.1799 4.4234 H 0 0 0 0 0 0 0.2306 -6.0392 5.5343 H 0 0 0 0 0 0 -1.6386 -2.7009 0.1730 H 0 0 0 0 0 0 -2.8650 -1.5202 -0.1858 H 0 0 0 0 0 0 -3.4919 0.9153 3.0890 H 0 0 0 0 0 0 -4.2728 -1.3475 3.3824 H 0 0 0 0 0 0 -0.3230 1.9015 1.3174 H 0 0 0 0 0 0 -0.4610 1.1549 2.8983 H 0 0 0 0 0 0 -1.1189 3.4158 2.7157 H 0 0 0 0 0 0 -0.1114 -1.1235 -0.5782 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03595439 > 9_R_3_17_11_10 > 12_R_20_14_11_13 > 14_S_12_18_16_15 > -7.11608 > 0.000105979 > 1 > 9_R_3_17_11_10 > 12_R_20_14_11_13 > 14_S_12_18_16_15 > 9_R_3_17_11_10 > 12_R_20_14_11_13 > 14_S_12_18_16_15 > ZINC03595439-1439 $$$$ ZINC03595445 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.3160 -0.4809 -0.0918 C 0 0 0 0 0 0 0.1326 0.0583 -0.1645 C 0 0 2 0 0 0 0.9697 -0.5762 -1.2980 C 0 0 1 0 0 0 1.7821 0.0931 -1.5856 H 0 0 0 0 0 0 1.5652 -1.8458 -0.6869 C 0 0 1 0 0 0 2.6378 -1.8848 -0.8857 H 0 0 0 0 0 0 1.2955 -1.6630 0.8226 C 0 0 2 0 0 0 0.5541 -2.3575 1.2261 H 0 0 0 0 0 0 0.8621 -0.3517 0.9883 O 0 0 0 0 0 0 2.5416 -1.8858 1.6354 N 0 0 0 0 0 0 3.1148 -0.8919 2.4199 C 0 0 0 0 0 0 4.2084 -1.1346 3.1734 C 0 0 0 0 0 0 4.7539 -2.4740 3.1398 C 0 0 0 0 0 0 4.1948 -3.4119 2.4043 N 0 0 0 0 0 0 3.0828 -3.1875 1.6398 C 0 0 0 0 0 0 2.5715 -4.0813 0.9705 O 0 0 0 0 0 0 5.8394 -2.7864 3.8597 N 0 0 0 0 0 0 4.7786 -0.1790 3.9287 F 0 0 0 0 0 0 0.9353 -3.0119 -1.2084 O 0 0 0 0 0 0 0.2281 -0.9396 -2.4453 O 0 0 0 0 0 0 0.1786 1.5999 -0.2308 C 0 0 0 0 0 0 -0.6352 2.1869 0.7700 O 0 0 0 0 0 0 -1.9060 -0.1142 -0.9322 H 0 0 0 0 0 0 -1.3560 -1.5692 -0.1199 H 0 0 0 0 0 0 -1.8137 -0.1571 0.8224 H 0 0 0 0 0 0 2.7019 0.1051 2.4499 H 0 0 0 0 0 0 6.2630 -2.0700 4.4324 H 0 0 0 0 0 0 6.1970 -3.7279 3.8309 H 0 0 0 0 0 0 1.3281 -3.7467 -0.7399 H 0 0 0 0 0 0 0.1677 -1.8929 -2.3604 H 0 0 0 0 0 0 1.2020 1.9630 -0.1276 H 0 0 0 0 0 0 -0.1816 1.9325 -1.2060 H 0 0 0 0 0 0 -0.6221 3.1261 0.6659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 19 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 M END > ZINC03595445 > 2_S_9_3_21_1 > 3_R_20_2_5_4 > 5_S_19_7_3_6 > 7_S_9_10_5_8 > 2.02918 > 0.00015807 > 1 > 2_S_9_3_21_1 > 3_R_20_2_5_4 > 5_S_19_7_3_6 > 7_S_9_10_5_8 > 2_S_9_3_21_1 > 3_R_20_2_5_4 > 5_S_19_7_3_6 > 7_S_9_10_5_8 > ZINC03595445-1440 $$$$ ZINC03595448 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.3704 3.3614 0.1840 C 0 0 0 0 0 0 1.1588 3.1660 0.0490 C 0 0 2 0 0 0 1.5849 1.6836 -0.0306 C 0 0 1 0 0 0 2.5570 1.6003 -0.5195 H 0 0 0 0 0 0 1.7203 1.2346 1.4253 C 0 0 1 0 0 0 2.6609 0.6974 1.5595 H 0 0 0 0 0 0 1.7363 2.5726 2.1994 C 0 0 2 0 0 0 0.8611 2.7314 2.8355 H 0 0 0 0 0 0 1.8105 3.5811 1.2457 O 0 0 0 0 0 0 2.9302 2.6615 3.1148 N 0 0 0 0 0 0 3.9310 3.6166 2.9593 C 0 0 0 0 0 0 4.9853 3.7219 3.8033 C 0 0 0 0 0 0 5.1068 2.8124 4.9453 C 0 0 0 0 0 0 6.0139 2.8008 5.7759 O 0 0 0 0 0 0 4.0704 1.8872 5.0619 N 0 0 0 0 0 0 4.1200 1.2548 5.8442 H 0 0 0 0 0 0 2.9860 1.7759 4.2042 C 0 0 0 0 0 0 2.1223 0.9254 4.3979 O 0 0 0 0 0 0 5.9156 4.6656 3.5795 F 0 0 0 0 0 0 0.6305 0.3976 1.8053 O 0 0 0 0 0 0 0.6553 0.8368 -0.6771 O 0 0 0 0 0 0 1.7515 3.9839 -1.1185 C 0 0 0 0 0 0 1.3076 5.3291 -1.0842 O 0 0 0 0 0 0 -0.8039 2.7316 0.9598 H 0 0 0 0 0 0 -0.6177 4.3955 0.4246 H 0 0 0 0 0 0 -0.8738 3.1153 -0.7513 H 0 0 0 0 0 0 3.8949 4.3198 2.1404 H 0 0 0 0 0 0 0.7652 0.1774 2.7221 H 0 0 0 0 0 0 0.2246 0.3942 0.0553 H 0 0 0 0 0 0 2.8419 3.9590 -1.0961 H 0 0 0 0 0 0 1.4410 3.5431 -2.0675 H 0 0 0 0 0 0 1.6757 5.7942 -1.8201 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 20 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 M END > ZINC03595448 > 2_S_9_3_22_1 > 3_R_21_2_5_4 > 5_S_20_7_3_6 > 7_S_9_10_5_8 > 8.06806 > 8.1904e-05 > 1 > 2_S_9_3_22_1 > 3_R_21_2_5_4 > 5_S_20_7_3_6 > 7_S_9_10_5_8 > 2_S_9_3_22_1 > 3_R_21_2_5_4 > 5_S_20_7_3_6 > 7_S_9_10_5_8 > ZINC03595448-1441 $$$$ ZINC03596126 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.0450 7.0573 1.6477 C 0 0 0 0 0 0 2.3157 5.9306 1.8051 C 0 0 0 0 0 0 2.4724 4.8204 0.9877 N 0 0 0 0 0 0 3.4728 4.8343 -0.0125 C 0 0 0 0 0 0 3.6911 3.8634 -0.7316 O 0 0 0 0 0 0 4.1951 5.9862 -0.1649 N 0 0 0 0 0 0 4.0264 7.0473 0.5892 C 0 0 0 0 0 0 4.8003 8.1100 0.3410 N 0 0 0 0 0 0 1.6677 3.5647 1.2608 C 0 0 1 0 0 0 0.9530 3.8162 2.0456 H 0 0 0 0 0 0 0.9482 2.9849 0.0289 C 0 0 0 0 0 0 1.3315 1.5078 0.0619 C 0 0 2 0 0 0 1.9854 1.3238 1.4381 C 0 0 0 0 0 0 2.5357 2.5937 1.7475 O 0 0 0 0 0 0 2.2243 1.0609 -1.1146 C 0 0 0 0 0 0 2.1375 -0.3544 -1.2608 O 0 0 0 0 0 0 0.1769 0.7056 -0.0548 O 0 0 0 0 0 0 2.8755 7.9016 2.2998 H 0 0 0 0 0 0 1.5852 5.9156 2.6002 H 0 0 0 0 0 0 4.7361 8.9539 0.8863 H 0 0 0 0 0 0 5.4708 8.0260 -0.4087 H 0 0 0 0 0 0 1.2325 3.4812 -0.8974 H 0 0 0 0 0 0 -0.1240 3.1345 0.1584 H 0 0 0 0 0 0 1.2380 1.0812 2.1956 H 0 0 0 0 0 0 2.7435 0.5401 1.4537 H 0 0 0 0 0 0 1.9007 1.5259 -2.0473 H 0 0 0 0 0 0 3.2615 1.3590 -0.9526 H 0 0 0 0 0 0 2.7620 -0.6163 -1.9234 H 0 0 0 0 0 0 0.5290 -0.0819 -0.4721 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 20 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC03596126 > 9_R_14_3_11_10 > 12_R_17_13_15_11 > -12.5188 > 0.000103909 > 1 > 9_R_14_3_11_10 > 12_R_17_13_15_11 > 9_R_14_3_11_10 > 12_R_17_13_15_11 > ZINC03596126-1442 $$$$ ZINC03597562 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 -1.3110 -0.7118 0.2568 C 0 0 0 0 0 0 0.0520 -0.0451 0.1664 C 0 0 0 0 0 0 0.1267 1.2976 0.1997 C 0 0 0 0 0 0 1.2791 -0.8265 0.0463 C 0 0 0 0 0 0 1.2723 -2.1735 -0.0232 C 0 0 0 0 0 0 2.5139 -3.0098 -0.2489 C 0 0 2 0 0 0 2.6946 -3.5722 0.6690 H 0 0 0 0 0 0 3.7416 -2.1160 -0.5605 C 0 0 1 0 0 0 3.7110 -1.7991 -1.6056 H 0 0 0 0 0 0 3.6743 -0.8286 0.2981 C 0 0 2 0 0 0 3.6118 -1.0999 1.3545 H 0 0 0 0 0 0 2.4662 -0.1320 0.0070 O 0 0 0 0 0 0 4.9033 0.1137 0.1080 C 0 0 1 0 0 0 5.2217 0.0914 -0.9360 H 0 0 0 0 0 0 4.6840 1.5959 0.5163 C 0 0 1 0 0 0 4.2131 1.6612 1.4990 H 0 0 0 0 0 0 5.9576 2.4666 0.4885 C 0 0 0 0 0 0 5.5717 3.8250 0.6509 O 0 0 0 0 0 0 3.8618 2.2454 -0.4204 O 0 0 0 0 0 0 5.9481 -0.4220 0.9101 O 0 0 0 0 0 0 5.0206 -2.8014 -0.3442 N 0 0 0 0 0 0 5.4825 -3.9057 -0.9390 C 0 0 0 0 0 0 4.7728 -4.6061 -1.6600 O 0 0 0 0 0 0 1.6005 -4.6790 -1.0824 H 0 0 0 0 0 0 1.9555 -3.4840 -2.1784 H 0 0 0 0 0 0 -2.1104 0.0234 0.3618 H 0 0 0 0 0 0 -1.5181 -1.2922 -0.6424 H 0 0 0 0 0 0 -1.3609 -1.3715 1.1235 H 0 0 0 0 0 0 1.0709 1.8223 0.1362 H 0 0 0 0 0 0 -0.7588 1.9103 0.2898 H 0 0 0 0 0 0 0.3357 -2.7085 0.0473 H 0 0 0 0 0 0 6.6473 2.1811 1.2843 H 0 0 0 0 0 0 6.4901 2.3502 -0.4577 H 0 0 0 0 0 0 6.3476 4.3710 0.6507 H 0 0 0 0 0 0 4.0674 3.1696 -0.2802 H 0 0 0 0 0 0 5.8366 -0.1102 1.7999 H 0 0 0 0 0 0 5.6973 -2.2642 0.1995 H 0 0 0 0 0 0 6.5413 -4.0910 -0.7010 H 0 0 0 0 0 0 2.2607 -3.9645 -1.3457 N 0 3 0 0 0 0 3.1663 -4.4039 -1.5550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 39 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 21 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 24 39 1 0 0 0 25 39 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC03597562 > 6_R_39_8_5_7 > 8_S_21_10_6_9 > 10_S_12_13_8_11 > 13_S_20_15_10_14 > 15_R_19_13_17_16 > -10.2657 > 7.3453e-05 > 1 > 6_R_39_8_5_7 > 8_S_21_10_6_9 > 10_S_12_13_8_11 > 13_S_20_15_10_14 > 15_R_19_13_17_16 > 6_R_39_8_5_7 > 8_S_21_10_6_9 > 10_S_12_13_8_11 > 13_S_20_15_10_14 > 15_R_19_13_17_16 > ZINC03597562-1443 $$$$ ZINC03597564 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 0.2736 1.6230 0.3697 C 0 0 0 0 0 0 -0.6206 1.9462 1.5557 C 0 0 0 0 0 0 -0.0747 2.0219 2.7829 C 0 0 0 0 0 0 -2.0544 2.1755 1.3923 C 0 0 0 0 0 0 -2.6547 2.0968 0.1896 C 0 0 0 0 0 0 -4.1309 2.2996 -0.0049 C 0 0 2 0 0 0 -4.2664 3.3343 -0.3256 H 0 0 0 0 0 0 -4.8802 2.0391 1.3087 C 0 0 1 0 0 0 -4.8361 0.9732 1.5445 H 0 0 0 0 0 0 -4.1662 2.8281 2.4532 C 0 0 2 0 0 0 -4.2040 3.8938 2.2213 H 0 0 0 0 0 0 -2.7741 2.4859 2.5263 O 0 0 0 0 0 0 -4.7263 2.6175 3.8964 C 0 0 1 0 0 0 -4.8855 1.5532 4.0780 H 0 0 0 0 0 0 -3.8298 3.1899 5.0324 C 0 0 1 0 0 0 -3.4307 4.1632 4.7424 H 0 0 0 0 0 0 -4.5280 3.3182 6.4032 C 0 0 0 0 0 0 -3.5547 3.5600 7.4176 O 0 0 0 0 0 0 -2.7574 2.3302 5.3432 O 0 0 0 0 0 0 -5.9735 3.2759 4.0054 O 0 0 0 0 0 0 -6.2696 2.4152 1.0353 N 0 0 0 0 0 0 -7.3576 1.9110 1.6196 C 0 0 0 0 0 0 -7.3107 1.2622 2.6606 O 0 0 0 0 0 0 -8.6946 2.2053 0.9571 C 0 0 0 0 0 0 -4.6306 1.4473 -1.0203 O 0 0 0 0 0 0 -0.0537 0.7018 -0.1132 H 0 0 0 0 0 0 1.3122 1.4861 0.6727 H 0 0 0 0 0 0 0.2457 2.4314 -0.3611 H 0 0 0 0 0 0 -0.6705 2.2456 3.6574 H 0 0 0 0 0 0 0.9802 1.8595 2.9439 H 0 0 0 0 0 0 -2.0802 1.8730 -0.6956 H 0 0 0 0 0 0 -5.2550 4.1320 6.3873 H 0 0 0 0 0 0 -5.0759 2.4042 6.6402 H 0 0 0 0 0 0 -4.0088 3.6975 8.2370 H 0 0 0 0 0 0 -2.5625 2.5794 6.2455 H 0 0 0 0 0 0 -6.6099 2.6759 3.6179 H 0 0 0 0 0 0 -6.4075 2.8865 0.1554 H 0 0 0 0 0 0 -8.7023 1.8360 -0.0684 H 0 0 0 0 0 0 -9.5034 1.7155 1.5002 H 0 0 0 0 0 0 -8.8901 3.2775 0.9485 H 0 0 0 0 0 0 -4.1429 1.5896 -1.8178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 21 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03597564 > 6_R_25_8_5_7 > 8_S_21_10_6_9 > 10_S_12_13_8_11 > 13_S_20_15_10_14 > 15_R_19_13_17_16 > -10.0583 > 6.39249e-05 > 1 > 6_R_25_8_5_7 > 8_S_21_10_6_9 > 10_S_12_13_8_11 > 13_S_20_15_10_14 > 15_R_19_13_17_16 > 6_R_25_8_5_7 > 8_S_21_10_6_9 > 10_S_12_13_8_11 > 13_S_20_15_10_14 > 15_R_19_13_17_16 > ZINC03597564-1444 $$$$ ZINC03599476 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 5.6267 -2.1255 2.6153 C 0 0 0 0 0 0 5.4094 -2.2340 1.1153 C 0 0 0 0 0 0 6.3525 -2.2415 0.3301 O 0 0 0 0 0 0 4.1156 -2.3411 0.7934 O 0 0 0 0 0 0 3.7201 -2.3576 -0.5766 C 0 0 1 0 0 0 4.3967 -2.9380 -1.2079 H 0 0 0 0 0 0 2.3149 -2.9751 -0.6347 C 0 0 0 0 0 0 2.1568 -4.1872 -0.7780 O 0 0 0 0 0 0 1.2617 -2.1769 -0.4351 N 0 0 0 0 0 0 1.4037 -0.7989 -0.3816 C 0 0 0 0 0 0 2.4784 -0.1573 -0.7115 N 0 0 0 0 0 0 3.5960 -0.8966 -1.0958 C 0 0 0 0 0 0 4.5101 -0.4092 -1.7531 O 0 0 0 0 0 0 0.2542 -0.1568 0.0290 N 0 0 0 0 0 0 0.2824 1.2218 0.2180 N 0 0 0 0 0 0 -0.7413 1.8962 0.7306 C 0 0 0 0 0 0 -0.6366 2.9770 1.2740 O 0 0 0 0 0 0 -1.9102 1.2861 0.6116 N 0 0 0 0 0 0 5.1955 -2.9871 3.1240 H 0 0 0 0 0 0 6.6929 -2.0877 2.8384 H 0 0 0 0 0 0 5.1603 -1.2185 2.9988 H 0 0 0 0 0 0 0.3597 -2.6200 -0.4006 H 0 0 0 0 0 0 -0.4744 -0.6048 0.5660 H 0 0 0 0 0 0 1.2170 1.6208 0.1833 H 0 0 0 0 0 0 -2.0430 0.5858 -0.0930 H 0 0 0 0 0 0 -2.6886 1.8084 0.9855 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 M END > ZINC03599476 > 5_S_4_12_7_6 > -141.205 > 8.5071e-05 > 1 > 5_S_4_12_7_6 > 5_S_4_12_7_6 > ZINC03599476-1445 $$$$ ZINC03600174 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.2855 0.9361 -0.3339 C 0 0 0 0 0 0 0.0978 0.2678 0.0687 C 0 0 0 0 0 0 0.3518 -0.7841 0.8314 N 0 0 0 0 0 0 1.7442 -0.8448 0.9559 O 0 0 0 0 0 0 2.2729 0.1821 0.2393 C 0 0 0 0 0 0 3.6993 0.4059 0.1974 C 0 0 0 0 0 0 4.4898 -0.1557 1.1540 C 0 0 0 0 0 0 5.8765 -0.0507 1.1924 N 0 0 0 0 0 0 6.5377 0.6586 0.1791 C 0 0 0 0 0 0 7.7581 0.7773 0.1418 O 0 0 0 0 0 0 5.7504 1.2192 -0.8104 N 0 0 0 0 0 0 6.2227 1.7260 -1.5416 H 0 0 0 0 0 0 4.3622 1.1458 -0.8890 C 0 0 0 0 0 0 3.8100 1.6901 -1.8441 O 0 0 0 0 0 0 6.7119 -0.6724 2.2921 C 0 0 2 0 0 0 7.4694 0.0691 2.5602 H 0 0 0 0 0 0 7.2890 -2.0139 1.8271 C 0 0 0 0 0 0 6.2909 -2.9977 2.3990 C 0 0 2 0 0 0 5.4132 -3.0583 1.7529 H 0 0 0 0 0 0 5.9308 -2.3225 3.7272 C 0 0 1 0 0 0 6.7343 -2.4838 4.4490 H 0 0 0 0 0 0 5.8867 -0.9367 3.3877 O 0 0 0 0 0 0 4.5766 -2.7661 4.3043 C 0 0 0 0 0 0 4.4498 -2.3237 5.6428 O 0 0 0 0 0 0 6.8741 -4.2779 2.5647 O 0 0 0 0 0 0 1.3911 1.8184 -0.9472 H 0 0 0 0 0 0 -0.9290 0.5132 -0.1609 H 0 0 0 0 0 0 4.0025 -0.7152 1.9376 H 0 0 0 0 0 0 7.4041 -2.0658 0.7442 H 0 0 0 0 0 0 8.2687 -2.1367 2.2913 H 0 0 0 0 0 0 3.7481 -2.3950 3.7004 H 0 0 0 0 0 0 4.5166 -3.8555 4.3014 H 0 0 0 0 0 0 3.5976 -2.5710 5.9686 H 0 0 0 0 0 0 7.0731 -4.6431 1.7148 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 M END > ZINC03600174 > 15_S_22_8_17_16 > 18_R_25_20_17_19 > 20_S_22_18_23_21 > 13.7003 > 7.75905e-05 > 1 > 15_S_22_8_17_16 > 18_R_25_20_17_19 > 20_S_22_18_23_21 > 15_S_22_8_17_16 > 18_R_25_20_17_19 > 20_S_22_18_23_21 > ZINC03600174-1446 $$$$ ZINC03600183 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.1752 4.0653 0.4141 C 0 0 0 0 0 0 3.9822 5.1776 0.0223 C 0 0 0 0 0 0 3.4131 6.0873 -0.7422 N 0 0 0 0 0 0 1.8225 5.6333 -1.0441 S 0 0 0 0 0 0 1.9193 4.1660 -0.1234 C 0 0 0 0 0 0 0.8452 3.2276 0.0940 C 0 0 0 0 0 0 -0.4442 3.6655 0.1131 C 0 0 0 0 0 0 -1.5529 2.8388 0.2543 N 0 0 0 0 0 0 -1.3627 1.4542 0.3757 C 0 0 0 0 0 0 -2.2954 0.6673 0.5024 O 0 0 0 0 0 0 -0.0601 0.9921 0.3298 N 0 0 0 0 0 0 0.0799 -0.0020 0.4076 H 0 0 0 0 0 0 1.0785 1.7773 0.1867 C 0 0 0 0 0 0 2.1714 1.2142 0.1473 O 0 0 0 0 0 0 -2.9712 3.3691 0.3058 C 0 0 2 0 0 0 -3.4540 2.8607 1.1448 H 0 0 0 0 0 0 -3.6714 3.1540 -1.0415 C 0 0 0 0 0 0 -3.4540 4.4887 -1.7197 C 0 0 2 0 0 0 -2.4484 4.5329 -2.1419 H 0 0 0 0 0 0 -3.5788 5.4502 -0.5328 C 0 0 1 0 0 0 -4.6324 5.5797 -0.2765 H 0 0 0 0 0 0 -2.9304 4.7483 0.5280 O 0 0 0 0 0 0 -2.8988 6.8099 -0.7609 C 0 0 0 0 0 0 -3.2836 7.7227 0.2498 O 0 0 0 0 0 0 -4.4250 4.7167 -2.7254 O 0 0 0 0 0 0 3.5413 3.2666 1.0430 H 0 0 0 0 0 0 5.0131 5.3295 0.3078 H 0 0 0 0 0 0 -0.6121 4.7269 0.0253 H 0 0 0 0 0 0 -3.2735 2.3002 -1.5901 H 0 0 0 0 0 0 -4.7310 2.9829 -0.8458 H 0 0 0 0 0 0 -1.8137 6.7100 -0.7912 H 0 0 0 0 0 0 -3.2136 7.2181 -1.7226 H 0 0 0 0 0 0 -2.8598 8.5531 0.0947 H 0 0 0 0 0 0 -4.3130 4.0813 -3.4177 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 M END > ZINC03600183 > 15_S_22_8_17_16 > 18_R_25_20_17_19 > 20_S_22_18_23_21 > 6.25261 > 8.46679e-05 > 1 > 15_S_22_8_17_16 > 18_R_25_20_17_19 > 20_S_22_18_23_21 > 15_S_22_8_17_16 > 18_R_25_20_17_19 > 20_S_22_18_23_21 > ZINC03600183-1447 $$$$ ZINC03600246 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.8755 -0.5111 0.7154 C 0 0 0 0 0 0 -0.3302 -0.0185 0.6534 N 0 0 0 0 0 0 -0.1391 1.3097 0.2766 C 0 0 0 0 0 0 1.2077 1.5706 0.1230 C 0 0 0 0 0 0 1.8645 0.3912 0.4063 N 0 0 0 0 0 0 3.2873 0.2082 0.3578 C 0 0 1 0 0 0 3.7157 1.0566 0.8985 H 0 0 0 0 0 0 3.9631 -1.0896 0.8226 C 0 0 0 0 0 0 5.0492 -0.8321 -0.2309 C 0 0 2 0 0 0 5.8036 -0.1636 0.1902 H 0 0 0 0 0 0 4.0036 0.0058 -0.9887 C 0 0 2 0 0 0 3.3957 -0.6576 -1.6085 H 0 0 0 0 0 0 4.4517 1.2159 -1.7953 C 0 0 0 0 0 0 5.2232 0.7674 -2.8920 O 0 0 0 0 0 0 5.7102 -2.0030 -0.9410 C 0 0 0 0 0 0 6.4696 -2.7287 0.0022 O 0 0 0 0 0 0 1.7796 2.7637 -0.2392 N 0 0 0 0 0 0 0.9066 3.7269 -0.4455 C 0 0 0 0 0 0 -0.4654 3.5638 -0.3207 N 0 0 0 0 0 0 -1.0835 2.3672 0.0422 C 0 0 0 0 0 0 -2.3102 2.3501 0.1182 O 0 0 0 0 0 0 1.3769 4.9260 -0.7928 N 0 0 0 0 0 0 1.0672 -1.5399 0.9861 H 0 0 0 0 0 0 4.3244 -1.0822 1.8515 H 0 0 0 0 0 0 3.3915 -1.9931 0.6072 H 0 0 0 0 0 0 3.5892 1.7731 -2.1635 H 0 0 0 0 0 0 5.0414 1.9004 -1.1842 H 0 0 0 0 0 0 5.4768 1.5169 -3.4099 H 0 0 0 0 0 0 4.9679 -2.6593 -1.3972 H 0 0 0 0 0 0 6.3619 -1.6486 -1.7413 H 0 0 0 0 0 0 6.9182 -3.4292 -0.4468 H 0 0 0 0 0 0 -1.1211 4.3090 -0.4823 H 0 0 0 0 0 0 2.3791 5.0359 -0.8471 H 0 0 0 0 0 0 0.7792 5.7180 -0.9687 H 0 0 0 0 0 0 1 23 1 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 15 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 32 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 34 1 0 0 0 22 33 1 0 0 0 M END > ZINC03600246 > 6_S_5_11_8_7 > 9_R_15_11_8_10 > 11_S_13_6_9_12 > -14.2577 > 0.000148236 > 1 > 6_S_5_11_8_7 > 9_R_15_11_8_10 > 11_S_13_6_9_12 > 6_S_5_11_8_7 > 9_R_15_11_8_10 > 11_S_13_6_9_12 > ZINC03600246-1448 $$$$ ZINC03600460 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.1523 -1.0002 -0.1397 C 0 0 0 0 0 0 0.1010 -0.1457 -0.0725 C 0 0 0 0 0 0 1.3507 -0.6759 -0.0446 C 0 0 0 0 0 0 2.5073 0.0940 0.0147 N 0 0 0 0 0 0 2.3960 1.4929 0.0913 C 0 0 0 0 0 0 3.3766 2.2263 0.1808 O 0 0 0 0 0 0 1.1204 2.0310 0.0584 N 0 0 0 0 0 0 1.0377 3.0330 0.1044 H 0 0 0 0 0 0 -0.0627 1.3080 -0.0262 C 0 0 0 0 0 0 -1.1352 1.9081 -0.0512 O 0 0 0 0 0 0 3.8970 -0.5034 0.0725 C 0 0 2 0 0 0 4.3532 -0.0975 0.9791 H 0 0 0 0 0 0 4.6783 -0.2045 -1.2195 C 0 0 0 0 0 0 5.1311 -1.5853 -1.6685 C 0 0 1 0 0 0 6.0633 -1.8660 -1.1744 H 0 0 0 0 0 0 4.0046 -2.4619 -1.1289 C 0 0 2 0 0 0 3.1132 -2.3300 -1.7460 H 0 0 0 0 0 0 3.8025 -1.8938 0.1602 O 0 0 0 0 0 0 4.3660 -3.9483 -0.9970 C 0 0 0 0 0 0 3.1890 -4.7043 -0.7826 O 0 0 0 0 0 0 5.2178 -1.6876 -3.0876 O 0 0 0 0 0 0 6.3820 -1.1178 -3.6856 N 0 3 0 0 0 0 7.1902 -0.6098 -2.9403 O 0 0 0 0 0 0 6.4105 -1.2297 -4.8877 O 0 5 0 0 0 0 -1.7301 -0.7490 -1.0299 H 0 0 0 0 0 0 -0.9210 -2.0646 -0.1740 H 0 0 0 0 0 0 -1.7790 -0.8157 0.7334 H 0 0 0 0 0 0 1.4294 -1.7530 -0.0656 H 0 0 0 0 0 0 4.0152 0.2415 -1.9620 H 0 0 0 0 0 0 5.5027 0.4821 -1.0262 H 0 0 0 0 0 0 4.8327 -4.3004 -1.9184 H 0 0 0 0 0 0 5.0785 -4.1092 -0.1868 H 0 0 0 0 0 0 3.4217 -5.6109 -0.6470 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC03600460 > 11_S_18_4_13_12 > 14_S_21_16_13_15 > 16_R_18_14_19_17 > -28.2723 > 9.1806e-05 > 1 > 11_S_18_4_13_12 > 14_S_21_16_13_15 > 16_R_18_14_19_17 > 11_S_18_4_13_12 > 14_S_21_16_13_15 > 16_R_18_14_19_17 > ZINC03600460-1449 $$$$ ZINC03600466 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.8056 -4.0414 -0.2314 C 0 0 0 0 0 0 -3.1357 -4.1145 -0.0951 N 0 0 0 0 0 0 -3.8388 -2.9822 0.1191 C 0 0 0 0 0 0 -3.1519 -1.7472 0.1935 C 0 0 0 0 0 0 -1.7442 -1.8292 0.0284 C 0 0 0 0 0 0 -1.0174 -2.9621 -0.1867 N 0 0 0 0 0 0 -1.2906 -0.5299 0.1363 N 0 0 0 0 0 0 -2.4194 0.2336 0.3562 C 0 0 0 0 0 0 -3.5462 -0.4317 0.3992 N 0 0 0 0 0 0 0.0847 -0.0834 0.0462 C 0 0 0 0 0 0 0.0834 1.2998 -0.1141 O 0 0 0 0 0 0 1.3746 1.8926 -0.0620 C 0 0 0 0 0 0 1.7904 2.1517 1.4023 C 0 0 0 0 0 0 3.0495 2.7789 1.4076 O 0 0 0 0 0 0 3.1911 4.2795 0.6548 P 0 0 0 0 0 0 4.6169 4.6280 0.5231 O 0 0 0 0 0 0 2.5851 3.8090 -0.8447 O 0 0 0 0 0 0 1.3195 3.1925 -0.8844 C 0 0 0 0 0 0 -5.1639 -3.0803 0.2534 N 0 0 0 0 0 0 -1.3002 -4.9819 -0.4002 H 0 0 0 0 0 0 -2.3756 1.3086 0.4830 H 0 0 0 0 0 0 0.5524 -0.5687 -0.8132 H 0 0 0 0 0 0 0.5959 -0.3973 0.9573 H 0 0 0 0 0 0 2.1091 1.2371 -0.5345 H 0 0 0 0 0 0 1.0703 2.8056 1.8967 H 0 0 0 0 0 0 1.8593 1.2346 1.9825 H 0 0 0 0 0 0 1.0490 2.9920 -1.9195 H 0 0 0 0 0 0 0.5795 3.8801 -0.4723 H 0 0 0 0 0 0 -5.6816 -2.2286 0.4138 H 0 0 0 0 0 0 -5.6082 -3.9803 0.1936 H 0 0 0 0 0 0 2.2187 5.1979 1.2791 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 15 31 1 0 0 0 17 18 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC03600466 > -91.7066 > 0.00012124 > 1 > ZINC03600466-1450 $$$$ ZINC03602024 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.8900 0.8935 0.7605 C 0 0 0 0 0 0 -0.2300 1.4858 1.4976 N 0 0 0 0 0 0 -1.3682 1.9186 0.6819 C 0 0 0 0 0 0 -0.2011 1.5568 2.8496 C 0 0 0 0 0 0 0.7306 1.0850 3.5039 O 0 0 0 0 0 0 -1.3473 2.2578 3.6102 C 0 0 1 0 0 0 -1.8843 2.9569 2.9703 H 0 0 0 0 0 0 -2.2921 1.2285 4.2499 C 0 0 1 0 0 0 -2.3172 0.2806 3.7088 H 0 0 0 0 0 0 -1.7330 1.0376 5.6474 C 0 0 1 0 0 0 -0.9574 0.2681 5.6428 H 0 0 0 0 0 0 -1.1011 2.4074 5.9251 C 0 0 2 0 0 0 -1.7253 3.0793 6.5179 H 0 0 0 0 0 0 -0.7823 2.9956 4.7011 O 0 0 0 0 0 0 0.1434 2.2196 6.7107 N 0 0 0 0 0 0 1.4555 2.4637 6.3613 C 0 0 0 0 0 0 2.3367 2.2088 7.2963 N 0 0 0 0 0 0 1.5666 1.7435 8.3547 C 0 0 0 0 0 0 0.1938 1.7423 7.9977 C 0 0 0 0 0 0 -0.8504 1.3378 8.7790 N 0 0 0 0 0 0 -0.4227 0.9352 9.9822 C 0 0 0 0 0 0 0.8297 0.8865 10.4510 N 0 0 0 0 0 0 1.8506 1.2828 9.6620 C 0 0 0 0 0 0 3.0897 1.2185 10.1550 N 0 0 0 0 0 0 -2.7808 0.7188 6.5546 O 0 0 0 0 0 0 -3.6202 1.7109 4.3547 O 0 0 0 0 0 0 0.8480 -0.1946 0.8226 H 0 0 0 0 0 0 1.8491 1.2146 1.1715 H 0 0 0 0 0 0 0.8896 1.1745 -0.2929 H 0 0 0 0 0 0 -2.3146 1.5695 1.0988 H 0 0 0 0 0 0 -1.3995 3.0071 0.6172 H 0 0 0 0 0 0 -1.3165 1.5296 -0.3356 H 0 0 0 0 0 0 1.7378 2.8353 5.3839 H 0 0 0 0 0 0 -1.1873 0.6039 10.6722 H 0 0 0 0 0 0 3.8517 1.5110 9.5607 H 0 0 0 0 0 0 3.2395 0.8826 11.0917 H 0 0 0 0 0 0 -2.3866 0.7546 7.4251 H 0 0 0 0 0 0 -3.9118 1.3634 5.1973 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 25 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 M END > ZINC03602024 > 6_R_14_4_8_7 > 8_R_26_6_10_9 > 10_S_25_12_8_11 > 12_S_14_15_10_13 > 17.7541 > 0.000138705 > 1 > 6_R_14_4_8_7 > 8_R_26_6_10_9 > 10_S_25_12_8_11 > 12_S_14_15_10_13 > 6_R_14_4_8_7 > 8_R_26_6_10_9 > 10_S_25_12_8_11 > 12_S_14_15_10_13 > ZINC03602024-1451 $$$$ ZINC03603942 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 1.2215 -1.7690 1.8501 C 0 0 0 0 0 0 2.6583 -1.2861 1.7075 C 0 0 0 0 0 0 2.9731 -0.3683 0.7675 C 0 0 0 0 0 0 4.3413 0.2426 0.4090 C 0 0 1 0 0 0 4.2042 1.1333 -0.8567 C 0 0 0 0 0 0 3.6730 0.6746 -1.8647 O 0 0 0 0 0 0 4.6163 2.3992 -0.8589 N 0 0 0 0 0 0 5.1361 3.0704 0.1717 C 0 0 0 0 0 0 5.4665 4.2415 0.0126 O 0 0 0 0 0 0 5.2610 2.4277 1.3629 N 0 0 0 0 0 0 4.8976 1.1348 1.5567 C 0 0 0 0 0 0 4.9949 0.5959 2.6726 O 0 0 0 0 0 0 5.8135 3.2118 2.4862 C 0 0 0 0 0 0 5.4017 -0.8733 0.1268 C 0 0 0 0 0 0 5.0063 -1.9067 -0.9179 C 0 0 0 0 0 0 5.7125 -2.1698 -2.0279 C 0 0 0 0 0 0 3.5937 -1.8550 2.5638 N 0 0 0 0 0 0 3.1567 -2.4137 3.7762 N 0 0 0 0 0 0 3.3601 -1.7641 4.9465 C 0 0 0 0 0 0 4.3026 -0.1226 4.0595 H 0 0 0 0 0 0 2.9115 -2.3394 6.0849 N 0 0 0 0 0 0 2.9914 -1.8775 7.4414 N 0 3 0 0 0 0 3.5482 -0.8035 7.6320 O 0 0 0 0 0 0 2.4850 -2.6256 8.2625 O 0 5 0 0 0 0 0.6731 -1.1441 2.5560 H 0 0 0 0 0 0 0.7044 -1.7083 0.8905 H 0 0 0 0 0 0 1.1510 -2.8099 2.1655 H 0 0 0 0 0 0 2.1568 -0.0019 0.1567 H 0 0 0 0 0 0 4.5121 2.9111 -1.7220 H 0 0 0 0 0 0 6.7478 3.6972 2.1956 H 0 0 0 0 0 0 5.1140 3.9986 2.7738 H 0 0 0 0 0 0 6.0410 2.6362 3.3837 H 0 0 0 0 0 0 6.3334 -0.4065 -0.2009 H 0 0 0 0 0 0 5.6700 -1.4136 1.0328 H 0 0 0 0 0 0 4.0940 -2.4598 -0.7411 H 0 0 0 0 0 0 6.6310 -1.6489 -2.2578 H 0 0 0 0 0 0 5.3774 -2.9163 -2.7346 H 0 0 0 0 0 0 4.5436 -1.4942 2.6004 H 0 0 0 0 0 0 2.6732 -3.3039 3.7336 H 0 0 0 0 0 0 2.4330 -3.2262 6.0692 H 0 0 0 0 0 0 3.9999 -0.5782 4.9299 N 0 3 0 0 0 0 4.1688 -0.0726 5.7963 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 21 1 0 0 0 19 41 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 41 42 1 0 0 0 M CHG 3 22 1 24 -1 41 1 M END > ZINC03603942 > 4_S_11_5_3_14 > -29.0116 > 0.000106532 > 1 > 4_S_11_5_3_14 > 4_S_11_5_3_14 > ZINC03603942-1452 $$$$ ZINC03604429 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 -0.9874 2.7381 2.3013 C 0 0 0 0 0 0 -0.1299 3.2457 1.1504 C 0 0 0 0 0 0 -0.6954 3.5278 -0.0436 C 0 0 0 0 0 0 -0.0374 4.0202 -1.3430 C 0 0 2 0 0 0 -1.1194 4.1383 -2.4584 C 0 0 0 0 0 0 -1.7528 3.1354 -2.7799 O 0 0 0 0 0 0 -1.3845 5.3078 -3.0498 N 0 0 0 0 0 0 -0.7706 6.4710 -2.8048 C 0 0 0 0 0 0 -1.0793 7.4943 -3.3979 O 0 0 0 0 0 0 0.1972 6.4787 -1.8788 N 0 0 0 0 0 0 0.6136 5.4245 -1.1702 C 0 0 0 0 0 0 1.5162 5.5665 -0.3332 O 0 0 0 0 0 0 1.0411 2.9869 -1.8078 C 0 0 0 0 0 0 1.7175 3.2937 -3.1383 C 0 0 0 0 0 0 2.9999 3.6650 -3.2722 C 0 0 0 0 0 0 1.2325 3.3684 1.3969 N 0 0 0 0 0 0 1.6802 3.5059 2.7204 N 0 0 0 0 0 0 2.2211 4.6714 3.1464 C 0 0 0 0 0 0 2.7359 6.5795 2.5749 H 0 0 0 0 0 0 2.6377 4.7522 4.4302 N 0 0 0 0 0 0 3.2389 5.8489 5.1339 N 0 3 0 0 0 0 3.4197 6.8829 4.5030 O 0 0 0 0 0 0 3.5054 5.6170 6.3024 O 0 5 0 0 0 0 -0.4618 2.0323 2.9444 H 0 0 0 0 0 0 -1.3525 3.5692 2.9060 H 0 0 0 0 0 0 -1.8601 2.2057 1.9180 H 0 0 0 0 0 0 -1.7667 3.3858 -0.1198 H 0 0 0 0 0 0 -2.1068 5.3119 -3.7547 H 0 0 0 0 0 0 0.6506 7.3665 -1.7287 H 0 0 0 0 0 0 0.5876 1.9977 -1.8957 H 0 0 0 0 0 0 1.8266 2.8786 -1.0633 H 0 0 0 0 0 0 1.1087 3.1947 -4.0285 H 0 0 0 0 0 0 3.4182 3.8632 -4.2500 H 0 0 0 0 0 0 3.6561 3.7759 -2.4214 H 0 0 0 0 0 0 1.8463 3.7975 0.7080 H 0 0 0 0 0 0 1.5703 2.7078 3.3360 H 0 0 0 0 0 0 2.5469 3.9701 5.0594 H 0 0 0 0 0 0 2.3242 5.6977 2.2785 N 0 3 0 0 0 0 1.9626 5.6539 1.3176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 20 1 0 0 0 18 38 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 38 39 1 0 0 0 M CHG 3 21 1 23 -1 38 1 M END > ZINC03604429 > -54.1562 > 4.19603e-05 > 1 > 4_ANS_3_5_11_13 > 4_ANS_3_5_11_13 > ZINC03604429-1453 $$$$ ZINC03605693 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 3.1985 3.7427 -2.4315 C 0 0 0 0 0 0 2.0381 3.5740 -1.6358 O 0 0 0 0 0 0 2.2388 3.9751 -0.2889 C 0 0 0 0 0 0 0.9506 3.6973 0.4934 C 0 0 0 0 0 0 0.6397 2.2745 0.4705 N 0 0 0 0 0 0 1.1004 1.3714 1.3431 C 0 0 0 0 0 0 1.8034 1.6817 2.3018 O 0 0 0 0 0 0 0.7363 -0.0922 1.1121 C 0 0 0 0 0 0 -0.3554 -0.3887 -0.3186 S 0 0 0 0 0 0 -0.5397 -2.1572 -0.2626 C 0 0 0 0 0 0 0.0925 -2.8135 0.7067 N 0 0 0 0 0 0 -0.0700 -4.1370 0.7161 C 0 0 0 0 0 0 -0.8545 -4.8046 -0.2299 C 0 0 0 0 0 0 -1.4630 -3.9935 -1.1937 C 0 0 0 0 0 0 -1.3096 -2.6698 -1.2151 N 0 0 0 0 0 0 -2.2363 -4.5073 -2.1508 N 0 0 0 0 0 0 0.5635 -4.7956 1.6873 N 0 0 0 0 0 0 3.5104 4.7876 -2.4599 H 0 0 0 0 0 0 4.0262 3.1400 -2.0551 H 0 0 0 0 0 0 2.9910 3.4259 -3.4536 H 0 0 0 0 0 0 2.4780 5.0388 -0.2472 H 0 0 0 0 0 0 3.0763 3.4334 0.1548 H 0 0 0 0 0 0 0.1194 4.2462 0.0505 H 0 0 0 0 0 0 1.0479 4.0525 1.5211 H 0 0 0 0 0 0 0.1157 1.9214 -0.3185 H 0 0 0 0 0 0 1.6598 -0.6561 0.9791 H 0 0 0 0 0 0 0.2545 -0.4718 2.0133 H 0 0 0 0 0 0 -0.9823 -5.8754 -0.2176 H 0 0 0 0 0 0 -2.6552 -3.8896 -2.8293 H 0 0 0 0 0 0 -2.4209 -5.4933 -2.2363 H 0 0 0 0 0 0 0.5058 -5.7950 1.7956 H 0 0 0 0 0 0 1.1166 -4.2835 2.3573 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 M END > ZINC03605693 > -173.523 > 4.74162e-05 > 1 > ZINC03605693-1454 $$$$ ZINC03605712 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -1.3758 4.3054 -0.9939 C 0 0 0 0 0 0 -1.7702 2.8241 -1.1124 C 0 0 0 0 0 0 -0.5955 1.9628 -1.3381 N 0 0 0 0 0 0 0.1034 1.5702 -0.0912 C 0 0 2 0 0 0 -0.3550 2.0993 0.7466 H 0 0 0 0 0 0 1.6014 1.9632 -0.0222 C 0 0 0 0 0 0 2.2737 1.1999 1.1342 C 0 0 0 0 0 0 1.1484 -0.1463 1.6158 S 0 0 0 0 0 0 0.4804 0.2504 2.8612 O 0 0 0 0 0 0 1.8252 -1.4405 1.4791 O 0 0 0 0 0 0 -0.0222 0.0807 0.2562 C 0 0 0 0 0 0 -0.2075 1.5470 -2.5747 C 0 0 0 0 0 0 0.7169 0.7500 -2.7304 O 0 0 0 0 0 0 -0.9368 2.0821 -3.8127 C 0 0 0 0 0 0 -0.0533 1.8260 -5.3825 S 0 0 0 0 0 0 -1.1983 2.5248 -6.5492 C 0 0 0 0 0 0 -2.3271 3.0448 -6.0685 N 0 0 0 0 0 0 -3.1590 3.5618 -6.9746 C 0 0 0 0 0 0 -2.8745 3.5654 -8.3435 C 0 0 0 0 0 0 -1.6538 2.9892 -8.7108 C 0 0 0 0 0 0 -0.8131 2.4688 -7.8182 N 0 0 0 0 0 0 -1.2638 2.9311 -9.9844 N 0 0 0 0 0 0 -4.2907 4.0828 -6.4980 N 0 0 0 0 0 0 -0.8868 4.6697 -1.8977 H 0 0 0 0 0 0 -2.2562 4.9267 -0.8254 H 0 0 0 0 0 0 -0.6951 4.4725 -0.1585 H 0 0 0 0 0 0 -2.5252 2.7007 -1.8891 H 0 0 0 0 0 0 -2.2847 2.5128 -0.2017 H 0 0 0 0 0 0 2.1233 1.6946 -0.9397 H 0 0 0 0 0 0 1.7216 3.0408 0.0925 H 0 0 0 0 0 0 2.4284 1.8186 2.0166 H 0 0 0 0 0 0 3.2260 0.7572 0.8444 H 0 0 0 0 0 0 -1.0122 -0.2256 0.5878 H 0 0 0 0 0 0 0.3068 -0.5714 -0.5531 H 0 0 0 0 0 0 -1.9083 1.5926 -3.8792 H 0 0 0 0 0 0 -1.1050 3.1531 -3.7097 H 0 0 0 0 0 0 -3.5501 3.9869 -9.0710 H 0 0 0 0 0 0 -0.3869 2.4848 -10.2083 H 0 0 0 0 0 0 -1.8307 3.2603 -10.7483 H 0 0 0 0 0 0 -5.0079 4.4550 -7.0996 H 0 0 0 0 0 0 -4.4908 4.0302 -5.5119 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03605712 > 4_R_3_11_6_5 > -183.763 > 8.88708e-05 > 1 > 4_R_3_11_6_5 > 4_R_3_11_6_5 > ZINC03605712-1455 $$$$ ZINC03605788 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 7.9692 5.5846 -0.0628 C 0 0 0 0 0 0 7.1843 6.7373 0.0474 C 0 0 0 0 0 0 5.8537 6.6943 0.0856 N 0 0 0 0 0 0 5.3043 5.4877 0.0120 C 0 0 0 0 0 0 5.9343 4.3182 -0.0937 N 0 0 0 0 0 0 7.2665 4.3777 -0.1306 C 0 0 0 0 0 0 7.9002 3.2088 -0.2370 N 0 0 0 0 0 0 3.5280 5.4636 0.0685 S 0 0 0 0 0 0 3.1858 3.6861 -0.1190 C 0 0 0 0 0 0 1.7009 3.3157 -0.1440 C 0 0 0 0 0 0 0.8416 4.1962 -0.1834 O 0 0 0 0 0 0 1.3720 2.0064 -0.1247 N 0 0 0 0 0 0 -0.0089 1.5274 -0.1287 C 0 0 0 0 0 0 0.0722 0.0256 0.1507 C 0 0 0 0 0 0 1.4604 -0.3675 -0.3385 C 0 0 0 0 0 0 2.3092 0.8830 -0.0996 C 0 0 0 0 0 0 7.7320 7.9507 0.1210 N 0 0 0 0 0 0 9.0465 5.6262 -0.0930 H 0 0 0 0 0 0 8.9043 3.1384 -0.2715 H 0 0 0 0 0 0 7.3696 2.3533 -0.2822 H 0 0 0 0 0 0 3.6696 3.1607 0.7041 H 0 0 0 0 0 0 3.6421 3.3432 -1.0474 H 0 0 0 0 0 0 -0.4454 1.7189 -1.1103 H 0 0 0 0 0 0 -0.6203 2.0428 0.6145 H 0 0 0 0 0 0 -0.0024 -0.1512 1.2248 H 0 0 0 0 0 0 -0.7253 -0.5380 -0.3350 H 0 0 0 0 0 0 1.8537 -1.2503 0.1672 H 0 0 0 0 0 0 1.4216 -0.5863 -1.4069 H 0 0 0 0 0 0 2.7855 0.8383 0.8811 H 0 0 0 0 0 0 3.0906 0.9760 -0.8553 H 0 0 0 0 0 0 7.1290 8.7564 0.1940 H 0 0 0 0 0 0 8.7257 8.1086 0.0935 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 19 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 M END > ZINC03605788 > -132.537 > 0.000179581 > 1 > ZINC03605788-1456 $$$$ ZINC03606161 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 4.5573 4.9100 -2.8714 C 0 0 0 0 0 0 3.7158 4.6793 -1.6968 N 0 0 0 0 0 0 3.3518 3.4732 -1.2538 C 0 0 0 0 0 0 3.6540 2.3832 -1.7482 O 0 0 0 0 0 0 2.4984 3.6641 0.0098 C 0 0 1 0 0 0 1.0924 3.0165 0.0131 C 0 0 2 0 0 0 0.5706 3.3445 0.9139 H 0 0 0 0 0 0 1.2036 1.4909 0.0467 C 0 0 1 0 0 0 1.6640 1.1083 -0.8654 H 0 0 0 0 0 0 2.0156 1.0786 1.2833 C 0 0 2 0 0 0 1.4644 1.3432 2.1882 H 0 0 0 0 0 0 3.3954 1.7904 1.3076 C 0 0 1 0 0 0 4.0190 1.3984 0.5042 H 0 0 0 0 0 0 3.2053 3.2089 1.1720 O 0 0 0 0 0 0 4.1338 1.5853 2.6419 C 0 0 0 0 0 0 5.5035 1.9012 2.4779 O 0 0 0 0 0 0 2.1453 -0.3313 1.2242 O 0 0 0 0 0 0 -0.0917 0.9348 0.1608 O 0 0 0 0 0 0 0.2743 3.3787 -1.0787 O 0 0 0 0 0 0 2.4188 5.1059 0.0032 N 0 0 0 0 0 0 3.1654 5.6532 -0.9556 C 0 0 0 0 0 0 3.2909 6.8620 -1.1325 O 0 0 0 0 0 0 3.9376 4.9854 -3.7653 H 0 0 0 0 0 0 5.1285 5.8347 -2.7751 H 0 0 0 0 0 0 5.2696 4.0966 -3.0179 H 0 0 0 0 0 0 3.6909 2.1928 3.4322 H 0 0 0 0 0 0 4.0650 0.5434 2.9588 H 0 0 0 0 0 0 5.9321 1.8658 3.3200 H 0 0 0 0 0 0 2.7185 -0.5526 0.5015 H 0 0 0 0 0 0 0.0371 0.0541 0.4973 H 0 0 0 0 0 0 -0.4292 2.7369 -1.0750 H 0 0 0 0 0 0 1.8557 5.6405 0.6406 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 21 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 22 2 0 0 0 M END > ZINC03606161 > 5_R_14_20_3_6 > 6_S_19_5_8_7 > 8_R_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > 25.2188 > 5.64187e-05 > 1 > 5_R_14_20_3_6 > 6_S_19_5_8_7 > 8_R_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > 5_R_14_20_3_6 > 6_S_19_5_8_7 > 8_R_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > ZINC03606161-1457 $$$$ ZINC03606260 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 2.2103 0.9050 3.6353 C 0 0 0 0 0 0 1.3747 1.5060 2.4921 C 0 0 1 0 0 0 0.3801 1.0566 2.5210 H 0 0 0 0 0 0 1.2068 3.0382 2.5984 C 0 0 2 0 0 0 0.6270 3.2818 3.4893 H 0 0 0 0 0 0 0.4738 3.5284 1.3442 C 0 0 2 0 0 0 -0.5006 3.0356 1.3536 H 0 0 0 0 0 0 1.1942 3.0978 0.0467 C 0 0 2 0 0 0 0.5897 3.3553 -0.8246 H 0 0 0 0 0 0 1.3633 1.5590 0.0721 C 0 0 1 0 0 0 1.9844 1.2269 -0.7615 H 0 0 0 0 0 0 2.0110 1.1800 1.2493 O 0 0 0 0 0 0 0.1255 0.9093 -0.0739 O 0 0 0 0 0 0 2.4599 3.7300 -0.0944 O 0 0 0 0 0 0 0.2284 4.9303 1.4156 O 0 0 0 0 0 0 -0.7513 5.4714 0.7039 C 0 0 0 0 0 0 -1.5077 4.8753 -0.0527 O 0 0 0 0 0 0 -0.7761 6.8125 0.9522 N 0 0 0 0 0 0 2.4806 3.6507 2.7108 O 0 0 0 0 0 0 1.9284 -0.4775 3.7739 O 0 0 0 0 0 0 3.2748 1.0669 3.4592 H 0 0 0 0 0 0 1.9651 1.3968 4.5776 H 0 0 0 0 0 0 0.2872 -0.0222 -0.0243 H 0 0 0 0 0 0 2.7857 3.5446 -0.9626 H 0 0 0 0 0 0 -0.0859 7.1823 1.5850 H 0 0 0 0 0 0 -1.4720 7.3592 0.4731 H 0 0 0 0 0 0 2.7860 3.7535 1.8089 H 0 0 0 0 0 0 2.5448 -0.8482 4.3872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 15 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 23 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 M END > ZINC03606260 > 2_S_12_4_1_3 > 4_R_19_6_2_5 > 6_R_15_8_4_7 > 8_R_14_10_6_9 > 10_R_12_13_8_11 > -19.9685 > 0.000177393 > 1 > 2_S_12_4_1_3 > 4_R_19_6_2_5 > 6_R_15_8_4_7 > 8_R_14_10_6_9 > 10_R_12_13_8_11 > 2_S_12_4_1_3 > 4_R_19_6_2_5 > 6_R_15_8_4_7 > 8_R_14_10_6_9 > 10_R_12_13_8_11 > ZINC03606260-1458 $$$$ ZINC03606288 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -1.0590 -0.3741 -1.1659 C 0 0 0 0 0 0 -0.0143 -0.0405 -0.0961 C 0 0 1 0 0 0 -0.3004 -0.5156 0.8440 H 0 0 0 0 0 0 1.4224 -0.4246 -0.5000 C 0 0 1 0 0 0 1.4609 -1.0968 -1.3586 H 0 0 0 0 0 0 2.0711 0.9188 -0.8190 C 0 0 1 0 0 0 1.8280 1.1934 -1.8470 H 0 0 0 0 0 0 1.3286 1.8545 0.1348 C 0 0 2 0 0 0 1.7076 1.7688 1.1548 H 0 0 0 0 0 0 -0.0103 1.3718 0.0883 O 0 0 0 0 0 0 1.3222 3.2864 -0.3056 C 0 0 0 0 0 0 2.2900 4.1533 0.0167 N 0 0 0 0 0 0 2.0865 5.4224 -0.5490 C 0 0 0 0 0 0 0.9652 5.4914 -1.3336 C 0 0 0 0 0 0 0.1094 3.9755 -1.3853 S 0 0 0 0 0 0 3.0088 6.5685 -0.3171 C 0 0 0 0 0 0 2.8928 7.6642 -0.8546 O 0 0 0 0 0 0 3.9767 6.2986 0.5456 N 0 0 0 0 0 0 3.4823 0.8979 -0.6570 O 0 0 0 0 0 0 2.0493 -1.0567 0.6064 O 0 0 0 0 0 0 -0.8294 0.1181 -2.1113 H 0 0 0 0 0 0 -1.1079 -1.4480 -1.3471 H 0 0 0 0 0 0 -2.0501 -0.0447 -0.8531 H 0 0 0 0 0 0 0.6061 6.3549 -1.8746 H 0 0 0 0 0 0 3.9719 5.3682 0.9376 H 0 0 0 0 0 0 4.6524 7.0027 0.7832 H 0 0 0 0 0 0 3.7705 1.7868 -0.5115 H 0 0 0 0 0 0 1.7525 -1.9509 0.6564 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 M END > ZINC03606288 > 2_S_10_4_1_3 > 4_S_20_6_2_5 > 6_S_19_8_4_7 > 8_S_10_11_6_9 > 3.35995 > 3.82353e-05 > 1 > 2_S_10_4_1_3 > 4_S_20_6_2_5 > 6_S_19_8_4_7 > 8_S_10_11_6_9 > 2_S_10_4_1_3 > 4_S_20_6_2_5 > 6_S_19_8_4_7 > 8_S_10_11_6_9 > ZINC03606288-1459 $$$$ ZINC03607196 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 8.3710 1.5543 -0.8942 C 0 0 0 0 0 0 8.4969 2.8862 -0.9243 N 0 0 0 0 0 0 7.4001 3.6568 -0.7723 C 0 0 0 0 0 0 6.1431 3.0332 -0.5875 C 0 0 0 0 0 0 6.1615 1.6144 -0.5839 C 0 0 0 0 0 0 7.2618 0.8251 -0.7322 N 0 0 0 0 0 0 4.8534 1.2201 -0.4094 N 0 0 0 0 0 0 4.1446 2.3999 -0.2744 C 0 0 0 0 0 0 4.8488 3.4958 -0.3965 N 0 0 0 0 0 0 4.3832 -0.1964 -0.3220 C 0 0 2 0 0 0 4.9480 -0.6178 0.5119 H 0 0 0 0 0 0 4.6079 -0.9108 -1.6662 C 0 0 2 0 0 0 5.4722 -0.5183 -2.2027 H 0 0 0 0 0 0 3.3107 -0.6580 -2.4075 C 0 0 2 0 0 0 3.3683 0.3044 -2.9215 H 0 0 0 0 0 0 2.2880 -0.5986 -1.2609 C 0 0 1 0 0 0 1.9044 -1.5975 -1.0480 H 0 0 0 0 0 0 3.0022 -0.1608 -0.0993 O 0 0 0 0 0 0 1.1112 0.3439 -1.5314 C 0 0 0 0 0 0 0.6005 0.4067 -2.6480 O 0 0 0 0 0 0 0.7058 1.0938 -0.5058 N 0 0 0 0 0 0 -0.2673 2.1688 -0.5777 C 0 0 0 0 0 0 -0.4475 2.7754 0.8203 C 0 0 0 0 0 0 0.8267 2.9916 1.4063 O 0 0 0 0 0 0 3.0635 -1.7092 -3.3443 O 0 0 0 0 0 0 4.7576 -2.3086 -1.5289 O 0 0 0 0 0 0 7.5545 4.9828 -0.8016 N 0 0 0 0 0 0 9.2879 0.9941 -1.0189 H 0 0 0 0 0 0 3.0811 2.4358 -0.0792 H 0 0 0 0 0 0 1.2145 1.0150 0.3667 H 0 0 0 0 0 0 0.0969 2.9273 -1.2731 H 0 0 0 0 0 0 -1.2176 1.8019 -0.9697 H 0 0 0 0 0 0 -0.9986 3.7153 0.7593 H 0 0 0 0 0 0 -1.0244 2.1026 1.4571 H 0 0 0 0 0 0 0.7135 3.4531 2.2260 H 0 0 0 0 0 0 2.2597 -1.4973 -3.8044 H 0 0 0 0 0 0 4.2820 -2.6416 -2.2880 H 0 0 0 0 0 0 6.7347 5.5595 -0.6835 H 0 0 0 0 0 0 8.4720 5.3748 -0.9333 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 27 39 1 0 0 0 M END > ZINC03607196 > 10_S_18_7_12_11 > 12_S_26_10_14_13 > 14_R_25_16_12_15 > 16_R_18_19_14_17 > -4.49463 > 7.81809e-05 > 1 > 10_S_18_7_12_11 > 12_S_26_10_14_13 > 14_R_25_16_12_15 > 16_R_18_19_14_17 > 10_S_18_7_12_11 > 12_S_26_10_14_13 > 14_R_25_16_12_15 > 16_R_18_19_14_17 > ZINC03607196-1460 $$$$ ZINC03607198 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.1470 3.0206 0.5247 C 0 0 0 0 0 0 -1.1578 2.5909 -0.2731 C 0 0 0 0 0 0 0.3167 2.8186 -0.0109 C 0 0 0 0 0 0 1.0290 1.5534 0.1077 N 0 0 0 0 0 0 1.4705 0.8183 -0.9210 C 0 0 0 0 0 0 1.3034 1.1484 -2.0932 O 0 0 0 0 0 0 2.2504 -0.4540 -0.5465 C 0 0 1 0 0 0 1.5965 -1.1033 0.0368 H 0 0 0 0 0 0 2.8492 -1.1937 -1.7533 C 0 0 1 0 0 0 2.1989 -1.1857 -2.6299 H 0 0 0 0 0 0 4.1408 -0.4398 -2.0100 C 0 0 1 0 0 0 3.9460 0.4073 -2.6720 H 0 0 0 0 0 0 4.5165 0.0654 -0.6006 C 0 0 2 0 0 0 5.3703 -0.4469 -0.1532 H 0 0 0 0 0 0 3.3890 -0.0546 0.2220 O 0 0 0 0 0 0 4.9200 1.4958 -0.6665 N 0 0 0 0 0 0 4.4513 2.5813 0.0440 C 0 0 0 0 0 0 5.0364 3.7208 -0.2228 N 0 0 0 0 0 0 5.9964 3.3815 -1.1679 C 0 0 0 0 0 0 5.9415 1.9907 -1.4441 C 0 0 0 0 0 0 6.7425 1.3024 -2.3096 N 0 0 0 0 0 0 7.6240 2.1169 -2.9028 C 0 0 0 0 0 0 7.7825 3.4357 -2.7422 N 0 0 0 0 0 0 6.9845 4.1009 -1.8811 C 0 0 0 0 0 0 7.1694 5.4155 -1.7396 N 0 0 0 0 0 0 5.1207 -1.3041 -2.5703 O 0 0 0 0 0 0 3.1699 -2.5417 -1.4508 O 0 0 0 0 0 0 -3.1810 2.8277 0.2775 H 0 0 0 0 0 0 -1.9432 3.5693 1.4327 H 0 0 0 0 0 0 -1.4020 2.0482 -1.1767 H 0 0 0 0 0 0 0.4530 3.3920 0.9067 H 0 0 0 0 0 0 0.7360 3.4180 -0.8220 H 0 0 0 0 0 0 1.2154 1.1996 1.0345 H 0 0 0 0 0 0 3.6560 2.5033 0.7724 H 0 0 0 0 0 0 8.3009 1.6527 -3.6077 H 0 0 0 0 0 0 6.5710 5.9145 -1.0978 H 0 0 0 0 0 0 7.8849 5.8794 -2.2744 H 0 0 0 0 0 0 5.8906 -0.7586 -2.7089 H 0 0 0 0 0 0 3.9826 -2.6848 -1.9332 H 0 0 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 27 39 1 0 0 0 M END > ZINC03607198 > 7_R_15_5_9_8 > 9_R_27_7_11_10 > 11_S_26_13_9_12 > 13_S_15_16_11_14 > -2.64372 > 7.24112e-05 > 1 > 7_R_15_5_9_8 > 9_R_27_7_11_10 > 11_S_26_13_9_12 > 13_S_15_16_11_14 > 7_R_15_5_9_8 > 9_R_27_7_11_10 > 11_S_26_13_9_12 > 13_S_15_16_11_14 > ZINC03607198-1461 $$$$ ZINC03611815 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -4.1724 3.0472 -0.2049 C 0 0 0 0 0 0 -2.8109 3.0408 -0.0494 C 0 0 0 0 0 0 -2.2601 2.0911 -0.9029 N 0 0 0 0 0 0 -3.3111 1.5004 -1.5859 C 0 0 0 0 0 0 -4.4903 2.0663 -1.1820 C 0 0 0 0 0 0 -5.7372 1.5740 -1.7931 C 0 0 0 0 0 0 -6.8470 2.0184 -1.5049 O 0 0 0 0 0 0 -5.5796 0.5959 -2.6986 N 0 0 0 0 0 0 -6.4202 0.2488 -3.1214 H 0 0 0 0 0 0 -4.3220 0.0849 -3.0411 C 0 0 0 0 0 0 -3.1955 0.4918 -2.5333 N 0 0 0 0 0 0 -4.3832 -0.9104 -3.9882 N 0 0 0 0 0 0 -0.8438 1.7684 -1.0613 C 0 0 1 0 0 0 -0.7536 1.0410 -1.8691 H 0 0 0 0 0 0 0.0334 2.9683 -1.4259 C 0 0 0 0 0 0 1.4758 2.5002 -1.1609 C 0 0 2 0 0 0 1.8630 2.0983 -2.0989 H 0 0 0 0 0 0 1.3520 1.3119 -0.1661 C 0 0 2 0 0 0 1.6925 0.4057 -0.6709 H 0 0 0 0 0 0 -0.1440 1.1727 0.1707 C 0 0 1 0 0 0 -0.4336 0.1374 0.3563 H 0 0 0 0 0 0 -0.3072 1.9293 1.3549 O 0 0 0 0 0 0 2.1297 1.4822 1.0145 O 0 0 0 0 0 0 2.3913 3.6651 -0.7309 C 0 0 0 0 0 0 3.7271 3.2134 -0.5895 O 0 0 0 0 0 0 -4.8685 3.6775 0.3286 H 0 0 0 0 0 0 -2.1763 3.6197 0.6067 H 0 0 0 0 0 0 -5.2190 -1.2767 -4.4129 H 0 0 0 0 0 0 -3.5408 -1.3609 -4.3128 H 0 0 0 0 0 0 -0.2102 3.8098 -0.7765 H 0 0 0 0 0 0 -0.1210 3.2928 -2.4549 H 0 0 0 0 0 0 0.5785 1.9065 1.7199 H 0 0 0 0 0 0 2.9623 1.8501 0.7222 H 0 0 0 0 0 0 2.3641 4.4570 -1.4810 H 0 0 0 0 0 0 2.0483 4.1032 0.2087 H 0 0 0 0 0 0 4.2891 3.9651 -0.4528 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 25 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 M END > ZINC03611815 > 13_S_3_20_15_14 > 16_S_18_24_15_17 > 18_R_23_20_16_19 > 20_S_22_18_13_21 > -4.59535 > 0.000109137 > 1 > 13_S_3_20_15_14 > 16_S_18_24_15_17 > 18_R_23_20_16_19 > 20_S_22_18_13_21 > 13_S_3_20_15_14 > 16_S_18_24_15_17 > 18_R_23_20_16_19 > 20_S_22_18_13_21 > ZINC03611815-1462 $$$$ ZINC03611815 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.6993 3.1228 -0.1538 C 0 0 0 0 0 0 -2.3298 3.0597 -0.2389 C 0 0 0 0 0 0 -1.9732 2.0907 -1.1752 N 0 0 0 0 0 0 -3.1632 1.5275 -1.6009 C 0 0 0 0 0 0 -4.2335 2.1396 -1.0312 C 0 0 0 0 0 0 -5.6061 1.6812 -1.4004 C 0 0 0 0 0 0 -6.5815 2.2482 -0.9120 O 0 0 0 0 0 0 -5.7226 0.6098 -2.3031 N 0 0 0 0 0 0 -2.5489 -0.0179 -2.7959 H 0 0 0 0 0 0 -4.6504 0.0633 -2.7802 C 0 0 0 0 0 0 -3.3640 0.4747 -2.4779 N 0 0 0 0 0 0 -4.7486 -0.9924 -3.6500 N 0 0 0 0 0 0 -0.6188 1.7035 -1.5803 C 0 0 1 0 0 0 -0.7058 1.1756 -2.5300 H 0 0 0 0 0 0 0.3261 2.9094 -1.7907 C 0 0 0 0 0 0 1.6423 2.5484 -1.0881 C 0 0 2 0 0 0 2.2323 1.9575 -1.7916 H 0 0 0 0 0 0 1.2191 1.6049 0.0486 C 0 0 2 0 0 0 2.0480 0.9840 0.3942 H 0 0 0 0 0 0 0.1034 0.7639 -0.5822 C 0 0 1 0 0 0 0.5466 -0.0655 -1.1356 H 0 0 0 0 0 0 -0.7029 0.2411 0.4481 O 0 0 0 0 0 0 0.6779 2.3222 1.1531 O 0 0 0 0 0 0 2.4855 3.7682 -0.6743 C 0 0 0 0 0 0 3.6861 3.3319 -0.0707 O 0 0 0 0 0 0 -4.2695 3.7867 0.4795 H 0 0 0 0 0 0 -1.5770 3.6234 0.2936 H 0 0 0 0 0 0 -5.6618 -1.3428 -3.9015 H 0 0 0 0 0 0 -3.9954 -1.5123 -4.0660 H 0 0 0 0 0 0 -0.0790 3.8215 -1.3549 H 0 0 0 0 0 0 0.4815 3.1179 -2.8493 H 0 0 0 0 0 0 -0.7398 0.9523 1.0833 H 0 0 0 0 0 0 1.4098 2.6888 1.6321 H 0 0 0 0 0 0 2.7267 4.3714 -1.5508 H 0 0 0 0 0 0 1.9388 4.4129 0.0159 H 0 0 0 0 0 0 4.2423 4.0819 0.0918 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 25 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 M END > ZINC03611815 > 13_S_3_20_15_14 > 16_S_18_24_15_17 > 18_R_23_20_16_19 > 20_S_22_18_13_21 > -14.3907 > 8.0636e-05 > 1 > 13_S_3_20_15_14 > 16_S_18_24_15_17 > 18_R_23_20_16_19 > 20_S_22_18_13_21 > 13_S_3_20_15_14 > 16_S_18_24_15_17 > 18_R_23_20_16_19 > 20_S_22_18_13_21 > ZINC03611815-1463 $$$$ ZINC03611815 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -4.1732 3.0410 -0.1759 C 0 0 0 0 0 0 -2.8068 3.0219 -0.0514 C 0 0 0 0 0 0 -2.2531 2.0808 -0.9186 N 0 0 0 0 0 0 -3.2852 1.4335 -1.5829 C 0 0 0 0 0 0 -4.4944 2.0317 -1.1422 C 0 0 0 0 0 0 -5.6584 1.5015 -1.7313 C 0 0 0 0 0 0 -6.8854 1.9825 -1.3882 O 0 0 0 0 0 0 -5.5539 0.5116 -2.6357 N 0 0 0 0 0 0 -6.8054 2.6504 -0.7284 H 0 0 0 0 0 0 -4.3501 0.0604 -2.9465 C 0 0 0 0 0 0 -3.1645 0.4276 -2.4934 N 0 0 0 0 0 0 -4.3275 -0.9326 -3.8689 N 0 0 0 0 0 0 -0.8347 1.7639 -1.0691 C 0 0 1 0 0 0 -0.7152 1.1865 -1.9880 H 0 0 0 0 0 0 0.0957 2.9778 -1.1708 C 0 0 0 0 0 0 1.4965 2.3858 -0.9611 C 0 0 2 0 0 0 1.8196 1.9944 -1.9278 H 0 0 0 0 0 0 1.2905 1.1629 -0.0276 C 0 0 2 0 0 0 1.7623 0.2904 -0.4839 H 0 0 0 0 0 0 -0.2361 0.9418 0.0805 C 0 0 1 0 0 0 -0.5070 -0.1140 0.0257 H 0 0 0 0 0 0 -0.6020 1.4580 1.3430 O 0 0 0 0 0 0 1.8670 1.3570 1.2614 O 0 0 0 0 0 0 2.5317 3.4371 -0.5110 C 0 0 0 0 0 0 3.8014 2.8334 -0.3411 O 0 0 0 0 0 0 -4.8650 3.6681 0.3663 H 0 0 0 0 0 0 -2.1694 3.5969 0.6070 H 0 0 0 0 0 0 -5.2068 -1.3833 -4.0626 H 0 0 0 0 0 0 -3.4798 -1.4680 -3.9453 H 0 0 0 0 0 0 -0.1182 3.6942 -0.3777 H 0 0 0 0 0 0 -0.0001 3.4965 -2.1250 H 0 0 0 0 0 0 0.2541 1.5026 1.7774 H 0 0 0 0 0 0 2.7687 1.6243 1.0984 H 0 0 0 0 0 0 2.6096 4.2268 -1.2598 H 0 0 0 0 0 0 2.2255 3.9125 0.4228 H 0 0 0 0 0 0 4.4512 3.5140 -0.2236 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 25 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 M END > ZINC03611815 > 13_S_3_20_15_14 > 16_S_18_24_15_17 > 18_R_23_20_16_19 > 20_S_22_18_13_21 > -88.0004 > 0.000166966 > 1 > 13_S_3_20_15_14 > 16_S_18_24_15_17 > 18_R_23_20_16_19 > 20_S_22_18_13_21 > 13_S_3_20_15_14 > 16_S_18_24_15_17 > 18_R_23_20_16_19 > 20_S_22_18_13_21 > ZINC03611815-1464 $$$$ ZINC03611849 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.2421 3.7659 -0.4945 C 0 0 0 0 0 0 1.7928 3.4333 -0.1851 C 0 0 0 0 0 0 0.7877 4.3378 -0.2293 C 0 0 0 0 0 0 -0.5215 3.9969 0.0634 N 0 0 0 0 0 0 -0.8581 2.6797 0.4065 C 0 0 0 0 0 0 -2.0100 2.3514 0.6553 O 0 0 0 0 0 0 0.1494 1.7681 0.4529 N 0 0 0 0 0 0 -0.1873 0.8476 0.7113 H 0 0 0 0 0 0 1.4358 2.0724 0.1810 C 0 0 0 0 0 0 2.1629 0.1634 0.4991 H 0 0 0 0 0 0 -1.6418 5.0111 0.0005 C 0 0 2 0 0 0 -2.2519 4.8592 0.8958 H 0 0 0 0 0 0 -2.4581 4.9241 -1.3043 C 0 0 1 0 0 0 -3.4305 4.4785 -1.0878 H 0 0 0 0 0 0 -2.5233 6.3812 -1.7574 C 0 0 2 0 0 0 -1.8122 6.5491 -2.5682 H 0 0 0 0 0 0 -2.0723 7.1611 -0.5125 C 0 0 1 0 0 0 -2.9029 7.2663 0.1897 H 0 0 0 0 0 0 -1.0929 6.2851 0.0316 O 0 0 0 0 0 0 -1.4427 8.5279 -0.8196 C 0 0 0 0 0 0 -1.2330 9.2281 0.3912 O 0 0 0 0 0 0 -3.8280 6.7330 -2.1806 O 0 0 0 0 0 0 -1.8357 4.1856 -2.2304 F 0 0 0 0 0 0 3.6050 3.1894 -1.3463 H 0 0 0 0 0 0 3.3462 4.8221 -0.7489 H 0 0 0 0 0 0 3.8820 3.5760 0.3681 H 0 0 0 0 0 0 1.0215 5.3577 -0.5026 H 0 0 0 0 0 0 -0.5054 8.4223 -1.3670 H 0 0 0 0 0 0 -2.1221 9.1126 -1.4421 H 0 0 0 0 0 0 -0.9658 10.1148 0.1965 H 0 0 0 0 0 0 -4.0170 6.3052 -3.0049 H 0 0 0 0 0 0 2.3809 1.1165 0.2475 N 0 3 0 0 0 0 3.3399 1.3628 0.0425 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 32 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC03611849 > 11_S_19_4_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 17.9344 > 4.50611e-05 > 1 > 11_S_19_4_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 11_S_19_4_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC03611849-1465 $$$$ ZINC03611851 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -4.8602 5.2300 2.6392 C 0 0 0 0 0 0 -4.0168 4.3736 2.4223 C 0 0 0 0 0 0 -3.0343 3.3776 2.1187 C 0 0 0 0 0 0 -2.5929 3.1476 0.8615 C 0 0 0 0 0 0 -1.6440 2.1760 0.5894 N 0 0 0 0 0 0 -1.0944 1.4030 1.6231 C 0 0 0 0 0 0 -0.2438 0.5503 1.4083 O 0 0 0 0 0 0 -1.5403 1.6345 2.8874 N 0 0 0 0 0 0 -1.0883 1.0271 3.5613 H 0 0 0 0 0 0 -2.4701 2.5665 3.1903 C 0 0 0 0 0 0 -2.4692 2.1703 5.2237 H 0 0 0 0 0 0 -1.1400 1.9275 -0.8145 C 0 0 2 0 0 0 -1.1075 0.8422 -0.9481 H 0 0 0 0 0 0 0.2144 2.6083 -1.0951 C 0 0 1 0 0 0 0.9946 1.8464 -1.1353 H 0 0 0 0 0 0 -0.0357 3.3182 -2.4239 C 0 0 2 0 0 0 -0.2033 4.3825 -2.2494 H 0 0 0 0 0 0 -1.3346 2.6732 -2.9313 C 0 0 1 0 0 0 -1.1211 1.7081 -3.3973 H 0 0 0 0 0 0 -2.0442 2.4721 -1.7154 O 0 0 0 0 0 0 -2.1534 3.5652 -3.8762 C 0 0 0 0 0 0 -3.2199 2.8131 -4.4214 O 0 0 0 0 0 0 1.0490 3.1411 -3.3167 O 0 0 0 0 0 0 0.5257 3.5033 -0.1504 F 0 0 0 0 0 0 -5.6012 5.9870 2.7916 H 0 0 0 0 0 0 -2.9948 3.7407 0.0506 H 0 0 0 0 0 0 -2.5327 4.4492 -3.3624 H 0 0 0 0 0 0 -1.5202 3.9086 -4.6961 H 0 0 0 0 0 0 -3.6487 3.3222 -5.0940 H 0 0 0 0 0 0 1.7937 3.6399 -3.0090 H 0 0 0 0 0 0 -2.8527 2.7267 4.4739 N 0 3 0 0 0 0 -3.5513 3.4266 4.6887 H 0 0 0 0 0 0 1 2 3 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 31 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC03611851 > 12_S_20_5_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 25.0324 > 8.95053e-05 > 1 > 12_S_20_5_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_5_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC03611851-1466 $$$$ ZINC03611854 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.5032 1.7778 -1.6385 C 0 0 0 0 0 0 0.8905 1.3481 -0.2156 C 0 0 0 0 0 0 -0.2641 1.4624 0.7712 C 0 0 0 0 0 0 -1.0192 0.4077 1.1565 C 0 0 0 0 0 0 -2.0553 0.5344 2.0655 N 0 0 0 0 0 0 -2.3484 1.7760 2.6464 C 0 0 0 0 0 0 -3.2483 1.9102 3.4641 O 0 0 0 0 0 0 -1.5895 2.8384 2.2682 N 0 0 0 0 0 0 -1.8757 3.6908 2.7361 H 0 0 0 0 0 0 -0.5804 2.7481 1.3761 C 0 0 0 0 0 0 -0.0622 4.7482 1.4689 H 0 0 0 0 0 0 -2.8894 -0.6525 2.4927 C 0 0 2 0 0 0 -3.9319 -0.3207 2.4868 H 0 0 0 0 0 0 -2.4524 -1.2360 3.8510 C 0 0 1 0 0 0 -3.1921 -0.9702 4.6081 H 0 0 0 0 0 0 -2.3633 -2.7328 3.5603 C 0 0 2 0 0 0 -1.3186 -3.0249 3.4390 H 0 0 0 0 0 0 -3.0938 -2.8780 2.2162 C 0 0 1 0 0 0 -4.1750 -2.8987 2.3734 H 0 0 0 0 0 0 -2.7278 -1.6693 1.5624 O 0 0 0 0 0 0 -2.6418 -4.0851 1.3809 C 0 0 0 0 0 0 -3.4956 -4.2247 0.2620 O 0 0 0 0 0 0 -2.9599 -3.4963 4.5928 O 0 0 0 0 0 0 -1.2553 -0.7720 4.2279 F 0 0 0 0 0 0 0.1925 2.8209 -1.6932 H 0 0 0 0 0 0 1.3434 1.6498 -2.3232 H 0 0 0 0 0 0 -0.3167 1.1682 -2.0230 H 0 0 0 0 0 0 1.2192 0.3073 -0.2418 H 0 0 0 0 0 0 1.7555 1.9101 0.1379 H 0 0 0 0 0 0 -0.8003 -0.5637 0.7344 H 0 0 0 0 0 0 -1.6047 -3.9830 1.0597 H 0 0 0 0 0 0 -2.7112 -4.9932 1.9822 H 0 0 0 0 0 0 -3.2984 -5.0372 -0.1812 H 0 0 0 0 0 0 -2.4163 -3.4556 5.3680 H 0 0 0 0 0 0 0.1240 3.8481 1.0516 N 0 3 0 0 0 0 0.8492 3.7714 0.3509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 35 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03611854 > 12_S_20_5_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 24.3516 > 7.41444e-05 > 1 > 12_S_20_5_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_5_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC03611854-1467 $$$$ ZINC03611855 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.7337 2.2514 0.8530 C 0 0 0 0 0 0 0.7864 1.3896 0.4367 C 0 0 0 0 0 0 -0.6291 1.6711 0.2111 C 0 0 0 0 0 0 -1.5491 0.6893 0.3646 C 0 0 0 0 0 0 -2.8886 0.8644 0.0642 N 0 0 0 0 0 0 -3.3556 2.0923 -0.4199 C 0 0 0 0 0 0 -4.5374 2.2801 -0.6747 O 0 0 0 0 0 0 -2.4399 3.0782 -0.6044 N 0 0 0 0 0 0 -2.8643 3.9177 -0.9815 H 0 0 0 0 0 0 -1.1246 2.9309 -0.3381 C 0 0 0 0 0 0 -0.6158 4.8430 -0.9481 H 0 0 0 0 0 0 -3.9032 -0.2374 0.2737 C 0 0 2 0 0 0 -4.5423 -0.2474 -0.6142 H 0 0 0 0 0 0 -4.6992 -0.0800 1.5844 C 0 0 1 0 0 0 -5.7155 0.2399 1.3482 H 0 0 0 0 0 0 -4.6087 -1.4740 2.2016 C 0 0 2 0 0 0 -3.8669 -1.4768 3.0023 H 0 0 0 0 0 0 -4.1090 -2.3456 1.0390 C 0 0 1 0 0 0 -4.9397 -2.6107 0.3803 H 0 0 0 0 0 0 -3.2329 -1.4488 0.3678 O 0 0 0 0 0 0 -3.3407 -3.6008 1.4785 C 0 0 0 0 0 0 -3.0855 -4.4122 0.3485 O 0 0 0 0 0 0 -5.8622 -1.8989 2.7048 O 0 0 0 0 0 0 -4.1374 0.8184 2.4013 F 0 0 0 0 0 0 2.7575 1.9121 0.9549 H 0 0 0 0 0 0 1.5424 3.2781 1.1254 H 0 0 0 0 0 0 1.1171 0.3792 0.2295 H 0 0 0 0 0 0 -1.2216 -0.2634 0.7584 H 0 0 0 0 0 0 -2.4083 -3.3429 1.9819 H 0 0 0 0 0 0 -3.9467 -4.1728 2.1833 H 0 0 0 0 0 0 -2.7326 -5.2424 0.6342 H 0 0 0 0 0 0 -6.0758 -1.3974 3.4800 H 0 0 0 0 0 0 -0.2908 3.9522 -0.6026 N 0 3 0 0 0 0 0.7027 3.7913 -0.4991 H 0 0 0 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 33 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC03611855 > 12_S_20_5_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 36.0057 > 0.000118226 > 1 > 12_S_20_5_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_5_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC03611855-1468 $$$$ ZINC03611865 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.5545 -0.7967 -0.1763 C 0 0 0 0 0 0 1.2965 -1.2823 -0.0932 C 0 0 0 0 0 0 0.2636 -0.3529 0.3419 C 0 0 0 0 0 0 -1.8030 -0.1729 0.6319 H 0 0 0 0 0 0 0.5976 0.9088 0.6855 N 0 0 0 0 0 0 -0.0635 1.6125 0.9890 H 0 0 0 0 0 0 1.8702 1.3848 0.6232 C 0 0 0 0 0 0 2.1172 2.5461 0.9251 O 0 0 0 0 0 0 2.8718 0.5015 0.1894 N 0 0 0 0 0 0 4.2856 1.0187 0.0739 C 0 0 2 0 0 0 4.4312 1.7403 0.8818 H 0 0 0 0 0 0 4.5816 1.6053 -1.3221 C 0 0 1 0 0 0 4.9248 2.6339 -1.2018 H 0 0 0 0 0 0 5.6644 0.6754 -1.8491 C 0 0 2 0 0 0 5.2108 -0.1531 -2.3964 H 0 0 0 0 0 0 6.2997 0.1498 -0.5570 C 0 0 1 0 0 0 6.9394 0.9163 -0.1134 H 0 0 0 0 0 0 5.1527 -0.0541 0.2594 O 0 0 0 0 0 0 7.0567 -1.1766 -0.7213 C 0 0 0 0 0 0 7.8161 -1.4340 0.4443 O 0 0 0 0 0 0 6.5782 1.3719 -2.6780 O 0 0 0 0 0 0 3.5117 1.5897 -2.1243 F 0 0 0 0 0 0 0.9069 -2.5570 -0.6612 C 0 0 0 0 0 0 0.0042 -3.3693 -0.0877 C 0 0 0 0 0 0 -0.6299 -4.5618 -0.7921 C 0 0 0 0 0 0 0.1537 -5.4067 -1.2582 O 0 0 0 0 0 0 3.3348 -1.4571 -0.5285 H 0 0 0 0 0 0 6.3700 -2.0003 -0.9209 H 0 0 0 0 0 0 7.7424 -1.1099 -1.5675 H 0 0 0 0 0 0 8.2351 -2.2777 0.3589 H 0 0 0 0 0 0 6.1359 1.6185 -3.4789 H 0 0 0 0 0 0 1.2870 -2.8433 -1.6341 H 0 0 0 0 0 0 -0.3569 -3.1973 0.9138 H 0 0 0 0 0 0 -1.0232 -0.7523 0.3730 N 0 3 0 0 0 0 -1.1900 -1.7153 0.0646 H 0 0 0 0 0 0 -1.8595 -4.4121 -0.9278 O 0 5 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 5 1 0 0 0 3 34 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 23 24 2 0 0 0 23 32 1 0 0 0 24 25 1 0 0 0 24 33 1 0 0 0 25 26 2 0 0 0 25 36 1 0 0 0 34 35 1 0 0 0 M CHG 2 34 1 36 -1 M END > ZINC03611865 > 10_S_18_9_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > -45.0814 > 9.15447e-05 > 1 > 10_S_18_9_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 10_S_18_9_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > ZINC03611865-1469 $$$$ ZINC03612439 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.4867 2.4670 -0.6347 C 0 0 0 0 0 0 1.2295 2.3749 -0.2984 N 0 0 0 0 0 0 1.1484 1.1726 0.3978 C 0 0 0 0 0 0 0.0307 0.5223 1.0249 C 0 0 0 0 0 0 -1.1448 0.8756 1.0882 O 0 0 0 0 0 0 0.3868 -0.6803 1.6349 N 0 0 0 0 0 0 -0.3905 -1.1390 2.0782 H 0 0 0 0 0 0 1.6726 -1.2002 1.6420 C 0 0 0 0 0 0 2.7013 -0.6144 1.0668 N 0 0 0 0 0 0 2.3902 0.5725 0.4533 C 0 0 0 0 0 0 3.2580 1.4015 -0.2290 N 0 0 0 0 0 0 4.6924 1.1613 -0.3669 C 0 0 0 0 0 0 5.3665 1.6842 -1.6649 C 0 0 1 0 0 0 5.7086 3.1965 -1.6763 C 0 0 0 0 0 0 7.0928 2.8693 -1.1279 C 0 0 0 0 0 0 6.9097 1.4746 -1.7266 C 0 0 1 0 0 0 7.2300 1.5224 -2.7706 H 0 0 0 0 0 0 7.5649 0.2753 -1.0482 C 0 0 0 0 0 0 8.9523 0.3174 -1.2988 O 0 0 0 0 0 0 4.6092 1.1323 -2.8940 C 0 0 0 0 0 0 3.6722 2.0704 -3.3850 O 0 0 0 0 0 0 1.8883 -2.3601 2.2646 N 0 0 0 0 0 0 2.8700 3.3050 -1.1999 H 0 0 0 0 0 0 5.1655 1.5886 0.5175 H 0 0 0 0 0 0 4.8566 0.0862 -0.2891 H 0 0 0 0 0 0 5.7512 3.6209 -2.6815 H 0 0 0 0 0 0 5.1124 3.8221 -1.0132 H 0 0 0 0 0 0 7.1395 2.8709 -0.0381 H 0 0 0 0 0 0 7.9099 3.4447 -1.5646 H 0 0 0 0 0 0 7.3959 0.2863 0.0294 H 0 0 0 0 0 0 7.1581 -0.6606 -1.4335 H 0 0 0 0 0 0 9.3720 -0.3939 -0.8388 H 0 0 0 0 0 0 5.2940 0.8959 -3.7092 H 0 0 0 0 0 0 4.0911 0.2002 -2.6613 H 0 0 0 0 0 0 3.2174 1.6915 -4.1232 H 0 0 0 0 0 0 1.1600 -2.8731 2.7353 H 0 0 0 0 0 0 2.8324 -2.7184 2.2653 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 16 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03612439 > 13_R_20_12_16_14 > 16_R_18_13_15_17 > -8.88137 > 0.000114702 > 1 > 13_R_20_12_16_14 > 16_R_18_13_15_17 > 13_R_20_12_16_14 > 16_R_18_13_15_17 > ZINC03612439-1470 $$$$ ZINC03612517 3D Structure written by MMmdl. 37 36 0 0 1 0 999 V2000 -0.2806 -1.9965 -1.6697 C 0 0 0 0 0 0 0.1709 -0.5371 -1.4897 C 0 0 0 0 0 0 -0.4010 0.3501 -2.6111 C 0 0 0 0 0 0 -0.1505 -0.0108 -0.0635 C 0 0 1 0 0 0 0.3182 -0.6946 0.6460 H 0 0 0 0 0 0 0.3713 1.4152 0.2641 C 0 0 1 0 0 0 -0.1254 2.1240 -0.3990 H 0 0 0 0 0 0 0.0169 1.8150 1.7118 C 0 0 0 0 0 0 1.8910 1.5423 0.0376 C 0 0 0 0 0 0 2.3098 2.8795 0.2632 O 0 0 0 0 0 0 3.5954 3.2097 0.0962 C 0 0 0 0 0 0 4.4593 2.4160 -0.2727 O 0 0 0 0 0 0 3.8439 4.5459 0.3818 N 0 0 0 0 0 0 2.9668 5.5870 0.8329 N 0 3 0 0 0 0 1.7820 5.3513 1.0437 O 0 0 0 0 0 0 3.5041 6.6775 0.9818 O 0 5 0 0 0 0 -1.5697 -0.0173 0.0861 O 0 0 0 0 0 0 -2.1820 -0.8007 0.9916 C 0 0 0 0 0 0 -1.5901 -1.5432 1.7730 O 0 0 0 0 0 0 -3.5641 -0.6748 0.9499 N 0 0 0 0 0 0 -4.4085 0.1163 0.1027 N 0 3 0 0 0 0 -3.9219 0.8216 -0.7745 O 0 0 0 0 0 0 -5.6064 0.0098 0.3349 O 0 5 0 0 0 0 -1.3669 -2.0867 -1.6469 H 0 0 0 0 0 0 0.0620 -2.4006 -2.6226 H 0 0 0 0 0 0 0.1207 -2.6325 -0.8797 H 0 0 0 0 0 0 1.2539 -0.5552 -1.6074 H 0 0 0 0 0 0 0.0097 1.3588 -2.5784 H 0 0 0 0 0 0 -0.1647 -0.0587 -3.5937 H 0 0 0 0 0 0 -1.4866 0.4319 -2.5417 H 0 0 0 0 0 0 0.3722 2.8181 1.9497 H 0 0 0 0 0 0 -1.0605 1.8202 1.8739 H 0 0 0 0 0 0 0.4584 1.1254 2.4317 H 0 0 0 0 0 0 2.4333 0.8652 0.6993 H 0 0 0 0 0 0 2.1514 1.2769 -0.9868 H 0 0 0 0 0 0 4.7934 4.8514 0.2619 H 0 0 0 0 0 0 -4.0752 -1.2272 1.6152 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 17 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 4 14 1 16 -1 21 1 23 -1 M END > ZINC03612517 > 4_S_17_6_2_5 > 6_S_4_9_8_7 > -40.8324 > 9.7568e-05 > 1 > 4_S_17_6_2_5 > 6_S_4_9_8_7 > 4_S_17_6_2_5 > 6_S_4_9_8_7 > ZINC03612517-1471 $$$$ ZINC03614016 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -1.3618 4.0865 0.6980 C 0 0 0 0 0 0 -0.9827 3.3106 -0.5757 C 0 0 0 0 0 0 0.4988 3.4702 -0.9756 C 0 0 0 0 0 0 1.2081 2.1871 -0.5124 C 0 0 1 0 0 0 2.2739 1.6360 -1.4717 C 0 0 0 0 0 0 3.4348 1.1238 -0.5857 C 0 0 1 0 0 0 3.1983 1.7659 0.6612 O 0 0 0 0 0 0 2.0057 2.3579 0.7794 C 0 0 0 0 0 0 1.6286 3.0036 1.7550 O 0 0 0 0 0 0 3.4026 -0.3932 -0.3250 C 0 0 0 0 0 0 4.8220 1.5026 -1.1182 C 0 0 0 0 0 0 5.1115 1.6205 -2.4284 C 0 0 0 0 0 0 5.7576 1.7271 -0.1180 N 0 0 0 0 0 0 7.0665 2.1759 -0.3735 N 0 0 0 0 0 0 8.1654 1.4396 -0.1846 C 0 0 0 0 0 0 9.2968 1.8770 -0.2936 O 0 0 0 0 0 0 7.9218 0.1807 0.1275 N 0 0 0 0 0 0 0.0329 1.2391 -0.2775 C 0 0 0 0 0 0 0.1344 0.0221 -0.1382 O 0 0 0 0 0 0 -1.1164 1.9217 -0.3211 O 0 0 0 0 0 0 -1.9272 3.6745 -1.7328 C 0 0 0 0 0 0 -1.2249 5.1598 0.5643 H 0 0 0 0 0 0 -2.4064 3.9182 0.9619 H 0 0 0 0 0 0 -0.7666 3.7831 1.5577 H 0 0 0 0 0 0 0.9338 4.3721 -0.5412 H 0 0 0 0 0 0 0.5930 3.5749 -2.0569 H 0 0 0 0 0 0 1.8936 0.8506 -2.1267 H 0 0 0 0 0 0 2.6064 2.4498 -2.1157 H 0 0 0 0 0 0 3.4964 -0.9524 -1.2562 H 0 0 0 0 0 0 4.2237 -0.6989 0.3235 H 0 0 0 0 0 0 2.4842 -0.7149 0.1614 H 0 0 0 0 0 0 6.0986 1.8966 -2.7702 H 0 0 0 0 0 0 4.3714 1.4367 -3.1929 H 0 0 0 0 0 0 5.4454 1.7236 0.8485 H 0 0 0 0 0 0 7.1601 3.1517 -0.6202 H 0 0 0 0 0 0 6.9637 -0.1213 0.1190 H 0 0 0 0 0 0 8.7025 -0.4367 0.2674 H 0 0 0 0 0 0 -1.7116 3.0865 -2.6257 H 0 0 0 0 0 0 -2.9674 3.4858 -1.4650 H 0 0 0 0 0 0 -1.8401 4.7284 -1.9985 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC03614016 > 4_S_8_18_5_3 > 6_S_7_11_5_10 > -62.769 > 7.33904e-05 > 1 > 4_S_8_18_5_3 > 6_S_7_11_5_10 > 4_S_8_18_5_3 > 6_S_7_11_5_10 > ZINC03614016-1472 $$$$ ZINC03614146 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.5982 0.8070 -6.7607 C 0 0 0 0 0 0 0.9635 1.5442 -5.7119 C 0 0 0 0 0 0 0.0862 -0.4965 -4.8342 C 0 0 2 0 0 0 -0.9333 -0.5893 -4.4550 H 0 0 0 0 0 0 0.0257 -0.5334 -6.3860 C 0 0 2 0 0 0 -1.0163 -0.5428 -6.7130 H 0 0 0 0 0 0 0.7132 -1.7149 -7.0788 C 0 0 0 0 0 0 0.7581 -1.8174 -8.2954 O 0 0 0 0 0 0 1.3324 -2.7078 -6.2676 N 0 0 0 0 0 0 1.4027 -2.6335 -4.9259 C 0 0 0 0 0 0 2.0306 -3.5992 -4.2374 N 0 0 0 0 0 0 -0.2184 1.6304 -3.5274 C 0 0 0 0 0 0 -0.2363 1.0563 -2.0855 C 0 0 2 0 0 0 -0.6173 0.0341 -2.0972 H 0 0 0 0 0 0 -1.1764 1.8754 -1.1763 C 0 0 0 0 0 0 -2.6821 1.6773 -1.4235 C 0 0 0 0 0 0 -3.3443 2.5860 -0.5829 O 0 0 0 0 0 0 1.1763 1.0334 -1.4562 C 0 0 0 0 0 0 2.0536 0.2240 -2.2277 O 0 0 0 0 0 0 0.7100 1.1027 -7.7979 H 0 0 0 0 0 0 1.4090 2.5312 -5.6792 H 0 0 0 0 0 0 1.7644 -3.5010 -6.7228 H 0 0 0 0 0 0 2.0857 -3.6198 -3.2243 H 0 0 0 0 0 0 2.4564 -4.4034 -4.6927 H 0 0 0 0 0 0 -1.2248 1.6978 -3.9427 H 0 0 0 0 0 0 0.1585 2.6546 -3.4858 H 0 0 0 0 0 0 -0.9306 2.9367 -1.2564 H 0 0 0 0 0 0 -0.9875 1.6185 -0.1315 H 0 0 0 0 0 0 -2.9703 1.8855 -2.4539 H 0 0 0 0 0 0 -2.9948 0.6599 -1.1815 H 0 0 0 0 0 0 -4.2829 2.4422 -0.5986 H 0 0 0 0 0 0 1.5857 2.0431 -1.3682 H 0 0 0 0 0 0 1.1343 0.6303 -0.4409 H 0 0 0 0 0 0 2.8718 0.1671 -1.7293 H 0 0 0 0 0 0 0.6433 0.8435 -4.4509 N 0 3 2 0 0 0 1.4968 0.7026 -3.9080 H 0 0 0 0 0 0 0.8694 -1.6039 -4.2403 N 0 3 0 0 0 0 1.0230 -1.5499 -3.2354 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 21 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 35 1 0 0 0 3 37 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 37 2 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 18 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 35 36 1 0 0 0 37 38 1 0 0 0 M CHG 2 35 1 37 1 M END > ZINC03614146 > 3_R_37_35_5_4 > 5_R_7_3_1_6 > 13_S_18_12_15_14 > 35_R_3_2_12_36 > 78.9338 > 0.00013338 > 1 > 3_R_37_35_5_4 > 5_R_7_3_1_6 > 13_S_18_12_15_14 > 35_R_3_2_12_36 > 3_R_37_35_5_4 > 5_R_7_3_1_6 > 13_S_18_12_15_14 > 35_R_3_2_12_36 > ZINC03614146-1473 $$$$ ZINC03615358 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 6.8259 1.6396 1.4945 C 0 0 0 0 0 0 5.6535 2.1019 2.3161 C 0 0 0 0 0 0 5.8509 2.7097 3.6542 C 0 0 0 0 0 0 4.9324 3.1522 4.4513 N 0 0 0 0 0 0 3.6014 3.0715 4.0120 C 0 0 0 0 0 0 2.6602 3.5052 4.6740 O 0 0 0 0 0 0 3.3736 2.4408 2.7461 N 0 0 0 0 0 0 4.4327 1.9961 1.9086 N 0 0 0 0 0 0 1.9901 2.4228 2.1419 C 0 0 2 0 0 0 1.2810 2.6413 2.9407 H 0 0 0 0 0 0 1.6906 1.0796 1.4462 C 0 0 2 0 0 0 2.4357 0.3215 1.6934 H 0 0 0 0 0 0 1.7343 1.4669 -0.0264 C 0 0 2 0 0 0 2.7468 1.3705 -0.4217 H 0 0 0 0 0 0 1.3044 2.9381 0.0048 C 0 0 1 0 0 0 0.2225 3.0070 0.1370 H 0 0 0 0 0 0 1.9513 3.4255 1.1744 O 0 0 0 0 0 0 1.7679 3.7392 -1.2213 C 0 0 0 0 0 0 1.0724 4.9704 -1.3032 O 0 0 0 0 0 0 0.8288 0.6303 -0.7136 O 0 0 0 0 0 0 0.3981 0.5689 1.7773 O 0 0 0 0 0 0 7.1709 2.7900 4.0441 N 0 0 0 0 0 0 7.3863 0.8631 2.0152 H 0 0 0 0 0 0 6.4922 1.2224 0.5441 H 0 0 0 0 0 0 7.4965 2.4692 1.2705 H 0 0 0 0 0 0 2.8448 3.9086 -1.1876 H 0 0 0 0 0 0 1.5560 3.1720 -2.1289 H 0 0 0 0 0 0 1.4151 5.4676 -2.0294 H 0 0 0 0 0 0 0.2112 0.3905 -0.0228 H 0 0 0 0 0 0 0.3794 0.3887 2.7067 H 0 0 0 0 0 0 7.4326 3.2021 4.9266 H 0 0 0 0 0 0 7.9518 2.4934 3.4823 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC03615358 > 9_S_17_7_11_10 > 11_S_21_9_13_12 > 13_S_20_11_15_14 > 15_S_17_13_18_16 > 28.6502 > 5.6445e-05 > 1 > 9_S_17_7_11_10 > 11_S_21_9_13_12 > 13_S_20_11_15_14 > 15_S_17_13_18_16 > 9_S_17_7_11_10 > 11_S_21_9_13_12 > 13_S_20_11_15_14 > 15_S_17_13_18_16 > ZINC03615358-1474 $$$$ ZINC03617887 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -3.0670 -1.9625 -0.4086 C 0 0 0 0 0 0 -1.6591 -1.4042 -0.5500 C 0 0 0 0 0 0 -1.0956 -1.4070 -1.6407 O 0 0 0 0 0 0 -1.0864 -0.9148 0.5543 N 0 0 0 0 0 0 0.2366 -0.3031 0.5763 C 0 0 0 0 0 0 0.1841 1.1333 0.0243 C 0 0 2 0 0 0 -0.2505 1.1487 -0.9760 H 0 0 0 0 0 0 1.5392 1.8380 0.0284 C 0 0 0 0 0 0 1.4303 2.7734 1.1305 N 0 0 0 0 0 0 0.1191 2.8410 1.5913 C 0 0 0 0 0 0 -0.3648 3.5686 2.4529 O 0 0 0 0 0 0 -0.5829 1.9374 0.9026 O 0 0 0 0 0 0 2.5393 3.5593 1.5879 C 0 0 0 0 0 0 3.6801 3.7028 0.7624 C 0 0 0 0 0 0 4.7903 4.4574 1.1882 C 0 0 0 0 0 0 4.7961 5.0790 2.4564 C 0 0 0 0 0 0 3.6622 4.9399 3.2901 C 0 0 0 0 0 0 2.5532 4.1854 2.8593 C 0 0 0 0 0 0 3.6286 5.4965 4.5249 F 0 0 0 0 0 0 5.9779 5.9019 2.8820 C 0 0 0 0 0 0 5.8674 6.9860 3.4395 O 0 0 0 0 0 0 7.1732 5.3783 2.6302 N 0 0 0 0 0 0 -3.7532 -1.1878 -0.0667 H 0 0 0 0 0 0 -3.4253 -2.3338 -1.3693 H 0 0 0 0 0 0 -3.0830 -2.7883 0.3024 H 0 0 0 0 0 0 -1.6201 -0.9046 1.4100 H 0 0 0 0 0 0 0.9288 -0.9073 -0.0138 H 0 0 0 0 0 0 0.6140 -0.3091 1.5994 H 0 0 0 0 0 0 2.3718 1.1454 0.1591 H 0 0 0 0 0 0 1.6789 2.3825 -0.9064 H 0 0 0 0 0 0 3.7180 3.2530 -0.2185 H 0 0 0 0 0 0 5.6337 4.5738 0.5234 H 0 0 0 0 0 0 1.7237 4.0965 3.5438 H 0 0 0 0 0 0 7.2520 4.4658 2.2157 H 0 0 0 0 0 0 7.9797 5.9054 2.9236 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 33 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC03617887 > 6_R_12_8_5_7 > -24.3783 > 0.000106952 > 1 > 6_R_12_8_5_7 > 6_R_12_8_5_7 > ZINC03617887-1475 $$$$ ZINC03619420 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -3.6235 6.1324 1.6191 C 0 0 0 0 0 0 -2.3610 5.6091 1.2442 O 0 0 0 0 0 0 -1.7348 6.3775 0.2290 C 0 0 0 0 0 0 -0.4656 5.6630 -0.1183 C 0 0 0 0 0 0 0.8279 6.0918 -0.2707 C 0 0 0 0 0 0 1.6270 4.9847 -0.5797 N 0 0 0 0 0 0 0.8857 3.9253 -0.6435 N 0 0 0 0 0 0 -0.3879 4.3029 -0.3791 N 0 0 0 0 0 0 -1.4313 3.3491 -0.4136 C 0 0 0 0 0 0 -1.3649 2.0786 0.2343 C 0 0 0 0 0 0 -2.4627 1.4034 0.0213 N 0 0 0 0 0 0 -3.2521 2.2515 -0.7732 O 0 0 0 0 0 0 -2.5829 3.4598 -1.0316 N 0 0 0 0 0 0 -0.3251 1.5502 1.0145 N 0 0 0 0 0 0 1.3496 7.4869 -0.1420 C 0 0 0 0 0 0 0.6308 8.4748 0.0115 O 0 0 0 0 0 0 2.6843 7.5659 -0.2042 N 0 0 0 0 0 0 3.3491 8.7890 -0.0902 N 0 0 0 0 0 0 -4.3137 6.1388 0.7743 H 0 0 0 0 0 0 -4.0588 5.5122 2.4026 H 0 0 0 0 0 0 -3.5321 7.1484 2.0055 H 0 0 0 0 0 0 -1.5467 7.3857 0.5963 H 0 0 0 0 0 0 -2.3737 6.4550 -0.6520 H 0 0 0 0 0 0 -0.4796 0.6963 1.5284 H 0 0 0 0 0 0 0.4429 2.1345 1.3111 H 0 0 0 0 0 0 3.2095 6.7097 -0.3308 H 0 0 0 0 0 0 3.5081 9.1689 -1.0217 H 0 0 0 0 0 0 2.7270 9.4365 0.3956 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC03619420 > 18.4148 > 9.9459e-05 > 1 > ZINC03619420-1476 $$$$ ZINC03620588 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -5.2297 11.8372 -1.0144 C 0 0 0 0 0 0 -4.3870 10.6978 -0.9809 O 0 0 0 0 0 0 -4.2394 10.0242 0.1735 C 0 0 0 0 0 0 -4.8072 10.3351 1.2212 O 0 0 0 0 0 0 -3.3175 8.8554 0.0561 C 0 0 0 0 0 0 -3.0483 8.0727 1.2014 C 0 0 0 0 0 0 -2.1823 6.9647 1.1279 C 0 0 0 0 0 0 -1.5772 6.6166 -0.0977 C 0 0 0 0 0 0 -1.8322 7.3986 -1.2434 C 0 0 0 0 0 0 -2.6978 8.5077 -1.1683 C 0 0 0 0 0 0 -0.6373 5.4314 -0.1772 C 0 0 0 0 0 0 -1.0606 4.3832 0.6865 O 0 0 0 0 0 0 -0.3034 3.2489 0.4868 N 0 0 0 0 0 0 -0.9391 2.1059 0.1703 C 0 0 0 0 0 0 -2.7794 3.0126 0.2091 H 0 0 0 0 0 0 -0.1625 0.8796 -0.0333 C 0 0 0 0 0 0 -0.7166 -0.4347 -0.0030 C 0 0 0 0 0 0 0.2018 -1.3223 -0.2602 N 0 0 0 0 0 0 1.3775 -0.5735 -0.4337 O 0 0 0 0 0 0 1.1189 0.8004 -0.2873 N 0 0 0 0 0 0 -2.0565 -0.7905 0.2106 N 0 0 0 0 0 0 -5.2381 12.2648 -2.0169 H 0 0 0 0 0 0 -6.2537 11.5717 -0.7483 H 0 0 0 0 0 0 -4.8775 12.6018 -0.3207 H 0 0 0 0 0 0 -3.5056 8.3280 2.1482 H 0 0 0 0 0 0 -1.9867 6.3908 2.0223 H 0 0 0 0 0 0 -1.3674 7.1606 -2.1897 H 0 0 0 0 0 0 -2.8777 9.0910 -2.0608 H 0 0 0 0 0 0 0.3655 5.7706 0.0911 H 0 0 0 0 0 0 -0.6012 5.0852 -1.2128 H 0 0 0 0 0 0 0.6974 3.3298 0.6417 H 0 0 0 0 0 0 -2.2102 -1.0333 1.1834 H 0 0 0 0 0 0 -2.2358 -1.6666 -0.2722 H 0 0 0 0 0 0 -2.2791 2.1472 0.0427 N 0 3 0 0 0 0 -2.7774 1.2701 -0.1109 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 16 1 0 0 0 14 34 2 0 0 0 15 34 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03620588 > 42.2508 > 0.000160239 > 1 > ZINC03620588-1477 $$$$ ZINC03621640 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -1.0633 1.2324 -8.8075 C 0 0 0 0 0 0 -2.2075 0.2551 -8.5490 C 0 0 0 0 0 0 -2.6154 0.4081 -6.7966 S 0 0 0 0 0 0 -1.1312 1.3750 -6.3768 C 0 0 1 0 0 0 -1.4275 2.4168 -6.2428 H 0 0 0 0 0 0 -0.3790 0.8547 -5.1253 C 0 0 2 0 0 0 -0.4182 -0.2371 -5.1075 H 0 0 0 0 0 0 -0.9277 1.4102 -3.7798 C 0 0 2 0 0 0 -0.9943 2.4986 -3.8267 H 0 0 0 0 0 0 -0.0886 1.0284 -2.5291 C 0 0 1 0 0 0 0.9032 1.4743 -2.6193 H 0 0 0 0 0 0 -0.7119 1.4661 -1.1833 C 0 0 2 0 0 0 -1.0673 2.4969 -1.2480 H 0 0 0 0 0 0 0.2180 1.3380 0.0362 C 0 0 0 0 0 0 -0.5825 1.5189 1.1948 O 0 0 0 0 0 0 -1.8067 0.6144 -0.8977 O 0 0 0 0 0 0 0.0422 -0.3753 -2.4869 O 0 0 0 0 0 0 -2.2318 0.9036 -3.6121 O 0 0 0 0 0 0 0.9842 1.2138 -5.2849 O 0 0 0 0 0 0 -0.4560 0.9352 -9.6639 H 0 0 0 0 0 0 -1.4650 2.2255 -9.0171 H 0 0 0 0 0 0 -1.8904 -0.7714 -8.7399 H 0 0 0 0 0 0 -3.0772 0.4548 -9.1771 H 0 0 0 0 0 0 0.6919 0.3549 0.0739 H 0 0 0 0 0 0 1.0139 2.0839 0.0022 H 0 0 0 0 0 0 -0.0320 1.4639 1.9660 H 0 0 0 0 0 0 -1.9141 0.7205 0.0501 H 0 0 0 0 0 0 -0.7365 -0.6730 -2.0197 H 0 0 0 0 0 0 -2.3647 0.7568 -2.6720 H 0 0 0 0 0 0 1.4700 0.7664 -4.5963 H 0 0 0 0 0 0 -0.2646 1.2943 -7.5700 N 0 3 0 0 0 0 0.3907 2.0631 -7.5420 H 0 0 0 0 0 0 0.2758 0.4493 -7.4502 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 M CHG 1 31 1 M END > ZINC03621640 > 4_S_3_31_6_5 > 6_S_19_4_8_7 > 8_S_18_6_10_9 > 10_R_17_8_12_11 > 12_S_16_10_14_13 > 30.706 > 9.32326e-05 > 1 > 4_S_3_31_6_5 > 6_S_19_4_8_7 > 8_S_18_6_10_9 > 10_R_17_8_12_11 > 12_S_16_10_14_13 > 4_S_3_31_6_5 > 6_S_19_4_8_7 > 8_S_18_6_10_9 > 10_R_17_8_12_11 > 12_S_16_10_14_13 > ZINC03621640-1478 $$$$ ZINC03623793 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.1862 -0.7979 6.5488 C 0 0 0 0 0 0 0.2527 0.3990 6.4269 C 0 0 0 0 0 0 -0.3101 0.8280 7.4296 O 0 0 0 0 0 0 0.0997 0.8955 5.1927 N 0 0 0 0 0 0 -0.6626 2.0074 4.7682 C 0 0 0 0 0 0 -0.8928 2.3632 3.4007 C 0 0 0 0 0 0 -1.6434 3.4325 3.3401 N 0 0 0 0 0 0 -1.8872 3.7809 4.6775 O 0 0 0 0 0 0 -1.2628 2.8744 5.5480 N 0 0 0 0 0 0 -0.4792 1.7345 2.1974 N 0 0 0 0 0 0 0.4294 0.7749 1.9658 C 0 0 0 0 0 0 1.0764 0.2048 2.8404 O 0 0 0 0 0 0 0.6332 0.3671 0.5083 C 0 0 0 0 0 0 0.5560 1.7553 -0.6648 S 0 0 0 0 0 0 0.8134 0.8694 -2.2223 C 0 0 0 0 0 0 0.8251 1.7590 -3.2971 N 0 0 0 0 0 0 0.7053 2.7439 -3.1283 H 0 0 0 0 0 0 0.9949 1.3883 -4.5822 C 0 0 0 0 0 0 0.9940 2.2228 -5.4817 O 0 0 0 0 0 0 1.1717 -0.0468 -4.7845 C 0 0 0 0 0 0 1.1537 -0.8735 -3.7159 C 0 0 0 0 0 0 0.9698 -0.4028 -2.4120 N 0 0 0 0 0 0 2.1813 -0.5472 6.1813 H 0 0 0 0 0 0 1.2760 -1.1051 7.5913 H 0 0 0 0 0 0 0.8022 -1.6423 5.9766 H 0 0 0 0 0 0 0.6013 0.4286 4.4389 H 0 0 0 0 0 0 -0.8977 2.1330 1.3716 H 0 0 0 0 0 0 -0.1225 -0.3728 0.2424 H 0 0 0 0 0 0 1.6029 -0.1227 0.4072 H 0 0 0 0 0 0 1.3156 -0.4333 -5.7829 H 0 0 0 0 0 0 1.2819 -1.9408 -3.8261 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 M END > ZINC03623793 > -79.4272 > 9.01596e-05 > 1 > ZINC03623793-1479 $$$$ ZINC03623793 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.1569 -1.1005 3.8205 C 0 0 0 0 0 0 -1.3424 0.0723 2.8688 C 0 0 0 0 0 0 -2.2251 0.0265 2.0116 O 0 0 0 0 0 0 -0.4362 1.0495 2.9527 N 0 0 0 0 0 0 -0.4275 2.2725 2.2505 C 0 0 0 0 0 0 0.7247 2.8661 1.6485 C 0 0 0 0 0 0 0.3922 3.9947 1.0778 N 0 0 0 0 0 0 -0.9803 4.1419 1.3416 O 0 0 0 0 0 0 -1.4691 3.0469 2.0736 N 0 0 0 0 0 0 2.0201 2.3166 1.4852 N 0 0 0 0 0 0 2.5550 1.2562 2.1066 C 0 0 0 0 0 0 2.2352 0.9163 3.2451 O 0 0 0 0 0 0 3.6643 0.4869 1.3808 C 0 0 0 0 0 0 3.6655 0.6360 -0.4385 S 0 0 0 0 0 0 1.9427 0.4095 -0.8225 C 0 0 0 0 0 0 1.2996 -0.5675 -0.2023 N 0 0 0 0 0 0 -1.5173 -1.2345 0.6277 H 0 0 0 0 0 0 -0.0245 -0.6261 -0.4027 C 0 0 0 0 0 0 -0.7332 -1.5972 0.2275 O 0 0 0 0 0 0 -0.6879 0.3163 -1.1899 C 0 0 0 0 0 0 0.1015 1.3110 -1.7779 C 0 0 0 0 0 0 1.4251 1.3693 -1.5683 N 0 0 0 0 0 0 -1.0295 -0.7515 4.8454 H 0 0 0 0 0 0 -2.0268 -1.7573 3.7911 H 0 0 0 0 0 0 -0.2799 -1.6828 3.5361 H 0 0 0 0 0 0 0.4170 0.8550 3.4702 H 0 0 0 0 0 0 2.5029 2.6391 0.6585 H 0 0 0 0 0 0 3.5544 -0.5703 1.6251 H 0 0 0 0 0 0 4.6328 0.8026 1.7668 H 0 0 0 0 0 0 -1.7570 0.2888 -1.3451 H 0 0 0 0 0 0 -0.3353 2.0813 -2.3961 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 30 1 0 0 0 20 21 2 0 0 0 21 31 1 0 0 0 21 22 1 0 0 0 M END > ZINC03623793 > -197.186 > 8.5866e-05 > 1 > ZINC03623793-1480 $$$$ ZINC03624359 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -4.9553 4.7034 0.6591 C 0 0 0 0 0 0 -5.0066 3.2629 0.1680 C 0 0 0 0 0 0 -6.0890 2.7678 -0.1314 O 0 0 0 0 0 0 -3.8276 2.6332 0.0878 N 0 0 0 0 0 0 -3.5494 1.3046 -0.3049 C 0 0 0 0 0 0 -2.2344 0.7606 -0.4608 C 0 0 0 0 0 0 -2.3141 -0.4888 -0.8400 N 0 0 0 0 0 0 -3.6892 -0.7581 -0.9189 O 0 0 0 0 0 0 -4.4376 0.3793 -0.5793 N 0 0 0 0 0 0 -0.9595 1.3619 -0.2968 N 0 0 0 0 0 0 -0.5873 2.5512 0.1992 C 0 0 0 0 0 0 -1.3648 3.4049 0.6184 O 0 0 0 0 0 0 0.9127 2.8411 0.2343 C 0 0 0 0 0 0 1.9628 1.4995 -0.4072 S 0 0 0 0 0 0 3.6046 2.1001 -0.2462 C 0 0 0 0 0 0 4.6535 1.3313 -0.6388 N 0 0 0 0 0 0 5.6318 2.1768 -0.3335 C 0 0 0 0 0 0 5.1998 3.3313 0.1880 N 0 0 0 0 0 0 5.7605 4.1161 0.4920 H 0 0 0 0 0 0 3.8470 3.3054 0.2569 N 0 0 0 0 0 0 -4.3703 5.3194 -0.0237 H 0 0 0 0 0 0 -5.9609 5.1208 0.7188 H 0 0 0 0 0 0 -4.5061 4.7541 1.6510 H 0 0 0 0 0 0 -2.9982 3.1646 0.3495 H 0 0 0 0 0 0 -0.1843 0.7755 -0.5740 H 0 0 0 0 0 0 1.1075 3.7459 -0.3422 H 0 0 0 0 0 0 1.2036 3.0531 1.2636 H 0 0 0 0 0 0 6.6770 1.9504 -0.4926 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 M END > ZINC03624359 > -63.7502 > 0.0001669 > 1 > ZINC03624359-1481 $$$$ ZINC03625443 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -5.0470 -2.6604 0.3204 C 0 0 0 0 0 0 -5.7706 -1.5451 0.2278 N 0 0 0 0 0 0 -4.7927 -0.5644 0.1022 C 0 0 0 0 0 0 -4.8872 0.9106 -0.0372 C 0 0 0 0 0 0 -5.9392 1.5439 -0.0663 O 0 0 0 0 0 0 -3.6807 1.5064 -0.1353 N 0 0 0 0 0 0 -3.7032 2.5066 -0.2306 H 0 0 0 0 0 0 -2.4371 0.8282 -0.1149 C 0 0 0 0 0 0 -2.3274 -0.4712 0.0101 N 0 0 0 0 0 0 -3.5416 -1.1142 0.1141 C 0 0 0 0 0 0 -3.7126 -2.4877 0.2442 N 0 0 0 0 0 0 -2.6404 -3.5280 0.3024 C 0 0 2 0 0 0 -1.9860 -3.2077 1.1150 H 0 0 0 0 0 0 -1.9352 -3.6439 -1.0572 C 0 0 2 0 0 0 -2.3075 -2.9149 -1.7794 H 0 0 0 0 0 0 -2.2394 -5.0794 -1.4861 C 0 0 2 0 0 0 -3.1158 -5.0875 -2.1370 H 0 0 0 0 0 0 -2.5663 -5.7805 -0.1599 C 0 0 1 0 0 0 -1.6422 -6.0403 0.3614 H 0 0 0 0 0 0 -3.2420 -4.7614 0.5615 O 0 0 0 0 0 0 -3.4982 -6.9972 -0.3060 C 0 0 0 0 0 0 -3.3979 -7.8325 0.8305 O 0 0 0 0 0 0 -1.1108 -5.6459 -2.1528 O 0 0 0 0 0 0 -0.5337 -3.5347 -0.9426 O 0 0 0 0 0 0 -1.3488 1.7639 -0.2478 C 0 0 0 0 0 0 -0.0781 1.3284 -0.2931 C 0 0 0 0 0 0 0.9523 2.1813 -0.4171 F 0 0 0 0 0 0 -5.5014 -3.6333 0.4398 H 0 0 0 0 0 0 -4.5304 -6.6775 -0.4557 H 0 0 0 0 0 0 -3.2141 -7.5890 -1.1766 H 0 0 0 0 0 0 -4.1181 -8.4449 0.8331 H 0 0 0 0 0 0 -1.2500 -6.5769 -2.2523 H 0 0 0 0 0 0 -0.2298 -4.2850 -1.4548 H 0 0 0 0 0 0 -1.5027 2.8306 -0.3168 H 0 0 0 0 0 0 0.2579 0.3006 -0.2396 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 26 2 0 0 0 25 34 1 0 0 0 26 27 1 0 0 0 26 35 1 0 0 0 M END > ZINC03625443 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 40.7807 > 0.000111762 > 1 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC03625443-1482 $$$$ ZINC03625447 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.8398 0.6464 1.3392 C 0 0 0 0 0 0 0.2679 1.3514 1.5643 N 0 0 0 0 0 0 1.2667 0.4840 1.1400 C 0 0 0 0 0 0 2.7477 0.6178 1.1342 C 0 0 0 0 0 0 3.3601 1.6121 1.5140 O 0 0 0 0 0 0 3.3707 -0.4795 0.6592 N 0 0 0 0 0 0 4.3755 -0.4446 0.6373 H 0 0 0 0 0 0 2.7053 -1.6401 0.2056 C 0 0 0 0 0 0 1.4066 -1.7898 0.1865 N 0 0 0 0 0 0 0.7345 -0.6856 0.6684 C 0 0 0 0 0 0 -0.6495 -0.5621 0.7701 N 0 0 0 0 0 0 -1.6964 -1.5788 0.4122 C 0 0 2 0 0 0 -1.5871 -2.3490 1.1767 H 0 0 0 0 0 0 -1.5296 -2.0843 -1.0334 C 0 0 2 0 0 0 -0.7395 -1.5371 -1.5502 H 0 0 0 0 0 0 -2.8987 -1.7965 -1.6483 C 0 0 2 0 0 0 -2.8444 -1.5944 -2.7193 H 0 0 0 0 0 0 -3.4299 -0.6144 -0.8363 C 0 0 1 0 0 0 -4.5212 -0.5875 -0.8438 H 0 0 0 0 0 0 -2.9509 -0.9573 0.4673 O 0 0 0 0 0 0 -2.8920 0.7478 -1.3304 C 0 0 0 0 0 0 -3.5037 1.7961 -0.6058 O 0 0 0 0 0 0 -3.7659 -2.9017 -1.4194 O 0 0 0 0 0 0 -1.3386 -3.4789 -1.1218 O 0 0 0 0 0 0 3.5409 -2.7143 -0.2659 C 0 0 0 0 0 0 4.2435 -3.6083 -0.7110 C 0 0 0 0 0 0 5.1088 -4.6680 -1.2473 C 0 0 0 0 0 0 6.3818 -4.2884 -1.3415 F 0 0 0 0 0 0 -1.8229 1.0268 1.5792 H 0 0 0 0 0 0 -1.8074 0.8209 -1.2637 H 0 0 0 0 0 0 -3.1467 0.8791 -2.3830 H 0 0 0 0 0 0 -3.1462 2.6253 -0.8887 H 0 0 0 0 0 0 -4.0028 -2.8569 -0.4996 H 0 0 0 0 0 0 -2.2142 -3.8087 -1.3204 H 0 0 0 0 0 0 5.0653 -5.5429 -0.5980 H 0 0 0 0 0 0 4.7676 -4.9529 -2.2430 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 26 3 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 35 1 0 0 0 27 36 1 0 0 0 M END > ZINC03625447 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 31.2257 > 0.000142571 > 1 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC03625447-1483 $$$$ ZINC03625447 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.5247 1.2647 0.6999 C 0 0 0 0 0 0 0.5994 1.9439 0.4458 N 0 0 0 0 0 0 1.5164 0.9349 0.1535 C 0 0 0 0 0 0 2.9732 0.9656 -0.2129 C 0 0 0 0 0 0 3.5658 2.0397 -0.2952 O 0 0 0 0 0 0 3.5950 -0.2798 -0.4528 N 0 0 0 0 0 0 1.0541 -2.3460 0.0337 H 0 0 0 0 0 0 2.9099 -1.3902 -0.3496 C 0 0 0 0 0 0 1.5628 -1.4626 -0.0093 N 0 0 0 0 0 0 0.9031 -0.2733 0.2342 C 0 0 0 0 0 0 -0.4249 -0.0738 0.5681 N 0 0 0 0 0 0 -1.4512 -1.1321 0.7872 C 0 0 2 0 0 0 -1.1647 -1.5977 1.7315 H 0 0 0 0 0 0 -1.4784 -2.0791 -0.4189 C 0 0 2 0 0 0 -0.9644 -1.6411 -1.2774 H 0 0 0 0 0 0 -2.9678 -2.1946 -0.7007 C 0 0 2 0 0 0 -3.1822 -2.4432 -1.7417 H 0 0 0 0 0 0 -3.5111 -0.8233 -0.2824 C 0 0 1 0 0 0 -4.5687 -0.8819 -0.0187 H 0 0 0 0 0 0 -2.7163 -0.5412 0.8721 O 0 0 0 0 0 0 -3.3109 0.2680 -1.3578 C 0 0 0 0 0 0 -3.9722 1.4527 -0.9630 O 0 0 0 0 0 0 -3.5193 -3.1919 0.1478 O 0 0 0 0 0 0 -0.9767 -3.3587 -0.1125 O 0 0 0 0 0 0 3.5661 -2.6471 -0.6031 C 0 0 0 0 0 0 4.1122 -3.7076 -0.8646 C 0 0 0 0 0 0 4.7612 -4.9850 -1.1912 C 0 0 0 0 0 0 3.8931 -5.9879 -1.3138 F 0 0 0 0 0 0 -1.4488 1.7521 0.9779 H 0 0 0 0 0 0 -2.2577 0.4745 -1.5473 H 0 0 0 0 0 0 -3.7462 -0.0604 -2.3027 H 0 0 0 0 0 0 -3.8477 2.1194 -1.6229 H 0 0 0 0 0 0 -3.6149 -2.7912 1.0042 H 0 0 0 0 0 0 -1.7642 -3.8719 0.0719 H 0 0 0 0 0 0 5.3011 -4.8902 -2.1335 H 0 0 0 0 0 0 5.4692 -5.2471 -0.4048 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 10 2 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 26 3 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 35 1 0 0 0 27 36 1 0 0 0 M END > ZINC03625447 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 36.8209 > 0.00011829 > 1 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC03625447-1484 $$$$ ZINC03625447 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.6084 0.8857 1.0680 C 0 0 0 0 0 0 0.4980 1.6345 1.0692 N 0 0 0 0 0 0 1.4404 0.6994 0.6825 C 0 0 0 0 0 0 2.8290 0.7826 0.4893 C 0 0 0 0 0 0 3.4670 1.9668 0.6888 O 0 0 0 0 0 0 3.5027 -0.3173 0.1062 N 0 0 0 0 0 0 2.8233 2.5983 0.9795 H 0 0 0 0 0 0 2.8407 -1.4641 -0.0732 C 0 0 0 0 0 0 1.5315 -1.6918 0.0611 N 0 0 0 0 0 0 0.8635 -0.5746 0.4469 C 0 0 0 0 0 0 -0.4915 -0.4030 0.6760 N 0 0 0 0 0 0 -1.5598 -1.4482 0.6137 C 0 0 2 0 0 0 -1.3637 -2.0854 1.4779 H 0 0 0 0 0 0 -1.5611 -2.1970 -0.7346 C 0 0 2 0 0 0 -0.8316 -1.7692 -1.4236 H 0 0 0 0 0 0 -2.9928 -1.9987 -1.2380 C 0 0 2 0 0 0 -3.0342 -1.9186 -2.3256 H 0 0 0 0 0 0 -3.4480 -0.7078 -0.5482 C 0 0 1 0 0 0 -4.5304 -0.6899 -0.4117 H 0 0 0 0 0 0 -2.7931 -0.7973 0.7164 O 0 0 0 0 0 0 -3.0134 0.5604 -1.3171 C 0 0 0 0 0 0 -3.5439 1.7095 -0.6875 O 0 0 0 0 0 0 -3.8210 -3.0936 -0.8379 O 0 0 0 0 0 0 -1.3827 -3.5842 -0.5922 O 0 0 0 0 0 0 3.6331 -2.5950 -0.4732 C 0 0 0 0 0 0 4.2974 -3.5623 -0.8117 C 0 0 0 0 0 0 5.0799 -4.7369 -1.2217 C 0 0 0 0 0 0 5.9040 -5.1691 -0.2685 F 0 0 0 0 0 0 -1.5671 1.3019 1.3519 H 0 0 0 0 0 0 -1.9309 0.6431 -1.4086 H 0 0 0 0 0 0 -3.4094 0.5251 -2.3330 H 0 0 0 0 0 0 -3.3199 2.4781 -1.1924 H 0 0 0 0 0 0 -4.7233 -2.8057 -0.8338 H 0 0 0 0 0 0 -2.2854 -3.8992 -0.5248 H 0 0 0 0 0 0 4.4044 -5.5537 -1.4767 H 0 0 0 0 0 0 5.6802 -4.4887 -2.0969 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 2 0 0 0 8 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 26 3 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 35 1 0 0 0 27 36 1 0 0 0 M END > ZINC03625447 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > -23.1191 > 0.000208018 > 1 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC03625447-1485 $$$$ ZINC03625448 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -0.6176 -2.0543 0.3358 C 0 0 0 0 0 0 0.6558 -1.9025 0.6964 N 0 0 0 0 0 0 0.8276 -0.5250 0.6124 C 0 0 0 0 0 0 2.0136 0.3372 0.8733 C 0 0 0 0 0 0 3.1127 -0.0774 1.2330 O 0 0 0 0 0 0 1.7624 1.6471 0.6774 N 0 0 0 0 0 0 2.5236 2.2833 0.8362 H 0 0 0 0 0 0 0.5075 2.1507 0.2698 C 0 0 0 0 0 0 -0.5614 1.4401 0.0291 N 0 0 0 0 0 0 -0.3315 0.0925 0.2200 C 0 0 0 0 0 0 -1.2763 -0.9137 0.0515 N 0 0 0 0 0 0 -2.7063 -0.7530 -0.3528 C 0 0 2 0 0 0 -2.6789 -0.0837 -1.2144 H 0 0 0 0 0 0 -3.5271 -0.2181 0.8289 C 0 0 2 0 0 0 -2.8972 0.0605 1.6760 H 0 0 0 0 0 0 -4.4592 -1.3817 1.1594 C 0 0 2 0 0 0 -4.0062 -2.0055 1.9322 H 0 0 0 0 0 0 -4.5299 -2.1551 -0.1648 C 0 0 1 0 0 0 -5.2303 -1.6641 -0.8442 H 0 0 0 0 0 0 -3.2106 -2.0167 -0.6730 O 0 0 0 0 0 0 -4.8520 -3.6516 -0.0002 C 0 0 0 0 0 0 -5.3430 -4.1864 -1.2136 O 0 0 0 0 0 0 -5.7286 -0.8881 1.5872 O 0 0 0 0 0 0 -4.3405 0.8743 0.4637 O 0 0 0 0 0 0 0.5072 3.6668 0.1293 C 0 0 0 0 0 0 1.6963 4.4458 -0.3948 C 0 0 0 0 0 0 1.2865 4.5804 1.0534 C 0 0 0 0 0 0 -1.0892 -3.0248 0.2857 H 0 0 0 0 0 0 -3.9703 -4.2020 0.3310 H 0 0 0 0 0 0 -5.6232 -3.7916 0.7578 H 0 0 0 0 0 0 -5.3185 -5.1305 -1.1718 H 0 0 0 0 0 0 -6.3455 -1.6057 1.6044 H 0 0 0 0 0 0 -5.1825 0.6426 0.8555 H 0 0 0 0 0 0 -0.4790 4.0105 -0.1807 H 0 0 0 0 0 0 2.6172 3.9084 -0.6135 H 0 0 0 0 0 0 1.4873 5.2851 -1.0555 H 0 0 0 0 0 0 0.8052 5.5092 1.3541 H 0 0 0 0 0 0 1.9325 4.1340 1.8069 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 25 34 1 0 0 0 26 27 1 0 0 0 26 35 1 0 0 0 26 36 1 0 0 0 27 37 1 0 0 0 27 38 1 0 0 0 M END > ZINC03625448 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 41.4208 > 0.000168593 > 1 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC03625448-1486 $$$$ ZINC03625448 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -0.9366 -2.2155 -0.9652 C 0 0 0 0 0 0 0.3850 -2.3270 -0.7892 N 0 0 0 0 0 0 0.7522 -1.0546 -0.3518 C 0 0 0 0 0 0 2.0789 -0.4561 0.0294 C 0 0 0 0 0 0 3.1006 -1.1379 -0.0265 O 0 0 0 0 0 0 2.0734 0.8936 0.4472 N 0 0 0 0 0 0 -1.1523 1.6080 0.1948 H 0 0 0 0 0 0 0.9473 1.5572 0.4791 C 0 0 0 0 0 0 -0.3005 1.0523 0.1295 N 0 0 0 0 0 0 -0.3505 -0.2653 -0.2795 C 0 0 0 0 0 0 -1.4545 -1.0099 -0.6536 N 0 0 0 0 0 0 -2.8607 -0.5227 -0.7398 C 0 0 2 0 0 0 -2.8680 0.1330 -1.6119 H 0 0 0 0 0 0 -3.2532 0.1526 0.5810 C 0 0 2 0 0 0 -2.5498 -0.0983 1.3781 H 0 0 0 0 0 0 -4.6119 -0.4675 0.8647 C 0 0 2 0 0 0 -4.8592 -0.4738 1.9277 H 0 0 0 0 0 0 -4.4888 -1.8728 0.2641 C 0 0 1 0 0 0 -5.4686 -2.2774 0.0039 H 0 0 0 0 0 0 -3.7196 -1.6132 -0.9126 O 0 0 0 0 0 0 -3.7511 -2.8699 1.1856 C 0 0 0 0 0 0 -3.8190 -4.1685 0.6327 O 0 0 0 0 0 0 -5.6042 0.2574 0.1512 O 0 0 0 0 0 0 -3.4138 1.5462 0.4511 O 0 0 0 0 0 0 0.9252 3.0066 0.9348 C 0 0 0 0 0 0 -0.2185 3.5867 1.7406 C 0 0 0 0 0 0 0.0051 4.0383 0.3168 C 0 0 0 0 0 0 -1.5477 -3.0346 -1.3180 H 0 0 0 0 0 0 -2.7112 -2.5892 1.3518 H 0 0 0 0 0 0 -4.2340 -2.8961 2.1635 H 0 0 0 0 0 0 -3.3611 -4.7762 1.1953 H 0 0 0 0 0 0 -5.5570 -0.0417 -0.7497 H 0 0 0 0 0 0 -4.3573 1.6512 0.3225 H 0 0 0 0 0 0 1.9296 3.3375 1.1967 H 0 0 0 0 0 0 -1.0861 2.9603 1.9399 H 0 0 0 0 0 0 0.0373 4.2849 2.5349 H 0 0 0 0 0 0 0.4101 5.0366 0.1639 H 0 0 0 0 0 0 -0.7110 3.7119 -0.4348 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 10 2 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 25 34 1 0 0 0 26 27 1 0 0 0 26 35 1 0 0 0 26 36 1 0 0 0 27 37 1 0 0 0 27 38 1 0 0 0 M END > ZINC03625448 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 35.6955 > 8.16723e-05 > 1 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC03625448-1487 $$$$ ZINC03625448 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -0.4383 -2.1351 -0.2565 C 0 0 0 0 0 0 0.8837 -2.0489 -0.0843 N 0 0 0 0 0 0 1.0467 -0.6744 -0.0556 C 0 0 0 0 0 0 2.1810 0.1421 0.0865 C 0 0 0 0 0 0 3.4068 -0.4275 0.2315 O 0 0 0 0 0 0 2.0300 1.4798 0.0773 N 0 0 0 0 0 0 3.2893 -1.3666 0.1967 H 0 0 0 0 0 0 0.8076 2.0000 -0.0652 C 0 0 0 0 0 0 -0.3541 1.3597 -0.2199 N 0 0 0 0 0 0 -0.1858 0.0120 -0.2040 C 0 0 0 0 0 0 -1.1405 -0.9829 -0.3092 N 0 0 0 0 0 0 -2.6060 -0.7893 -0.5011 C 0 0 2 0 0 0 -2.6954 -0.2532 -1.4485 H 0 0 0 0 0 0 -3.2278 -0.0424 0.6919 C 0 0 2 0 0 0 -2.4828 0.2783 1.4219 H 0 0 0 0 0 0 -4.1988 -1.0677 1.2785 C 0 0 2 0 0 0 -3.7040 -1.6158 2.0823 H 0 0 0 0 0 0 -4.4652 -2.0065 0.0931 C 0 0 1 0 0 0 -5.1929 -1.5548 -0.5849 H 0 0 0 0 0 0 -3.1950 -2.0544 -0.5412 O 0 0 0 0 0 0 -4.8785 -3.4314 0.5013 C 0 0 0 0 0 0 -5.4591 -4.1031 -0.5988 O 0 0 0 0 0 0 -5.3767 -0.4197 1.7630 O 0 0 0 0 0 0 -4.0012 1.0602 0.2804 O 0 0 0 0 0 0 0.7331 3.4944 -0.0824 C 0 0 0 0 0 0 1.2717 4.3038 1.0790 C 0 0 0 0 0 0 -0.2121 4.2303 0.8450 C 0 0 0 0 0 0 -0.9280 -3.0957 -0.3442 H 0 0 0 0 0 0 -4.0232 -3.9908 0.8826 H 0 0 0 0 0 0 -5.6226 -3.3941 1.2976 H 0 0 0 0 0 0 -5.5919 -5.0128 -0.3779 H 0 0 0 0 0 0 -6.0109 -1.0756 2.0149 H 0 0 0 0 0 0 -4.7994 0.9577 0.7981 H 0 0 0 0 0 0 0.8732 3.8867 -1.0876 H 0 0 0 0 0 0 1.6807 3.7504 1.9222 H 0 0 0 0 0 0 1.7797 5.2354 0.8414 H 0 0 0 0 0 0 -0.7102 5.1117 0.4480 H 0 0 0 0 0 0 -0.8055 3.6281 1.5304 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 2 0 0 0 8 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 25 34 1 0 0 0 26 27 1 0 0 0 26 35 1 0 0 0 26 36 1 0 0 0 27 37 1 0 0 0 27 38 1 0 0 0 M END > ZINC03625448 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > -21.907 > 0.000126408 > 1 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC03625448-1488 $$$$ ZINC03625478 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.4841 0.7751 0.9864 C 0 0 0 0 0 0 -0.7426 1.2845 0.8628 N 0 0 0 0 0 0 -0.5097 2.6178 0.5289 C 0 0 0 0 0 0 0.8321 2.8390 0.4600 C 0 0 0 0 0 0 1.4808 1.6426 0.7272 N 0 0 0 0 0 0 2.9576 1.4306 0.7650 C 0 0 2 0 0 0 3.2890 1.9774 1.6490 H 0 0 0 0 0 0 3.5770 1.8987 -0.5590 C 0 0 2 0 0 0 2.8114 2.0212 -1.3283 H 0 0 0 0 0 0 4.4957 0.7394 -0.9083 C 0 0 2 0 0 0 4.6843 0.6580 -1.9803 H 0 0 0 0 0 0 3.7637 -0.4766 -0.3292 C 0 0 1 0 0 0 4.4598 -1.2897 -0.1154 H 0 0 0 0 0 0 3.2287 0.0632 0.8817 O 0 0 0 0 0 0 2.6296 -0.9997 -1.2391 C 0 0 0 0 0 0 2.1286 -2.2163 -0.7236 O 0 0 0 0 0 0 5.7278 0.9108 -0.2209 O 0 0 0 0 0 0 4.3609 3.0625 -0.4143 O 0 0 0 0 0 0 1.4461 4.0467 0.1549 N 0 0 0 0 0 0 0.5800 5.1963 -0.1499 C 0 0 2 0 0 0 0.8035 5.9719 0.5836 H 0 0 0 0 0 0 -0.8666 4.8918 -0.0345 N 0 0 0 0 0 0 -1.4660 3.7212 0.2454 C 0 0 0 0 0 0 -2.6870 3.5966 0.2576 O 0 0 0 0 0 0 0.8650 5.7660 -1.5417 C 0 0 0 0 0 0 0.0743 6.4861 -2.1479 O 0 0 0 0 0 0 0.6638 -0.2569 1.2536 H 0 0 0 0 0 0 1.8203 -0.2780 -1.3481 H 0 0 0 0 0 0 3.0180 -1.1954 -2.2395 H 0 0 0 0 0 0 1.4052 -2.5113 -1.2575 H 0 0 0 0 0 0 5.5753 0.6226 0.6720 H 0 0 0 0 0 0 5.2490 2.7159 -0.3153 H 0 0 0 0 0 0 2.4541 4.1437 0.0214 H 0 0 0 0 0 0 -1.4879 5.6361 -0.3121 H 0 0 0 0 0 0 1.8365 5.4746 -1.9422 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 23 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 25 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 23 24 2 0 0 0 25 26 2 0 0 0 25 35 1 0 0 0 M END > ZINC03625478 > 6_S_14_5_8_7 > 8_S_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > 20_R_22_19_25_21 > 32.2228 > 7.8247e-05 > 1 > 6_S_14_5_8_7 > 8_S_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > 20_R_22_19_25_21 > 6_S_14_5_8_7 > 8_S_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > 20_R_22_19_25_21 > ZINC03625478-1489 $$$$ ZINC03625481 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.5756 1.7833 -0.9201 C 0 0 0 0 0 0 0.2672 1.5474 -0.8073 N 0 0 0 0 0 0 0.2177 0.2260 -0.3669 C 0 0 0 0 0 0 1.4856 -0.2578 -0.2395 C 0 0 0 0 0 0 2.3721 0.7548 -0.5717 N 0 0 0 0 0 0 3.8623 0.6628 -0.5804 C 0 0 2 0 0 0 4.0971 0.0111 -1.4234 H 0 0 0 0 0 0 4.3496 0.1462 0.7817 C 0 0 2 0 0 0 3.5926 0.3068 1.5528 H 0 0 0 0 0 0 5.5707 1.0141 1.0342 C 0 0 2 0 0 0 5.7677 1.1505 2.0992 H 0 0 0 0 0 0 5.2152 2.3338 0.3359 C 0 0 1 0 0 0 6.1146 2.8477 -0.0081 H 0 0 0 0 0 0 4.4007 1.9430 -0.7676 O 0 0 0 0 0 0 4.3808 3.2837 1.2139 C 0 0 0 0 0 0 4.2946 4.5318 0.5626 O 0 0 0 0 0 0 6.7143 0.4071 0.4325 O 0 0 0 0 0 0 4.7872 -1.1938 0.7320 O 0 0 0 0 0 0 1.8174 -1.5439 0.1687 N 0 0 0 0 0 0 0.7690 -2.2508 0.9139 C 0 0 2 0 0 0 0.8893 -3.3159 0.7099 H 0 0 0 0 0 0 -0.5819 -1.8536 0.4407 N 0 0 0 0 0 0 -0.9438 -0.6595 -0.0712 C 0 0 0 0 0 0 -2.1173 -0.3685 -0.2877 O 0 0 0 0 0 0 0.9286 -2.0073 2.4303 C 0 0 0 0 0 0 -0.0826 -2.7664 3.3051 C 0 0 0 0 0 0 0.2156 -2.5388 4.6680 O 0 0 0 0 0 0 1.9653 2.7326 -1.2572 H 0 0 0 0 0 0 3.3823 2.8885 1.4056 H 0 0 0 0 0 0 4.8607 3.4383 2.1812 H 0 0 0 0 0 0 4.0093 4.3759 -0.3278 H 0 0 0 0 0 0 7.3906 1.0642 0.3427 H 0 0 0 0 0 0 5.7127 -1.0911 0.4985 H 0 0 0 0 0 0 2.7955 -1.7792 0.3617 H 0 0 0 0 0 0 -1.3411 -2.4999 0.5763 H 0 0 0 0 0 0 1.9365 -2.3005 2.7291 H 0 0 0 0 0 0 0.8533 -0.9395 2.6426 H 0 0 0 0 0 0 -1.1001 -2.4300 3.1003 H 0 0 0 0 0 0 -0.0412 -3.8371 3.1005 H 0 0 0 0 0 0 -0.4376 -2.9611 5.2081 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 23 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 25 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 26 27 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 27 40 1 0 0 0 M END > ZINC03625481 > 6_S_14_5_8_7 > 8_S_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > 20_R_22_19_25_21 > 53.57 > 7.50075e-05 > 1 > 6_S_14_5_8_7 > 8_S_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > 20_R_22_19_25_21 > 6_S_14_5_8_7 > 8_S_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > 20_R_22_19_25_21 > ZINC03625481-1490 $$$$ ZINC03625484 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.0362 5.5971 1.9256 C 0 0 0 0 0 0 0.7657 4.3051 1.6872 C 0 0 0 0 0 0 0.5737 3.7098 0.3086 C 0 0 1 0 0 0 0.6895 4.4942 -0.4413 H 0 0 0 0 0 0 1.5850 2.6855 0.0369 N 0 0 0 0 0 0 1.2151 1.3717 0.2880 C 0 0 0 0 0 0 -0.0655 0.9317 0.4433 C 0 0 0 0 0 0 -0.0597 -0.4409 0.6845 N 0 0 0 0 0 0 1.2391 -0.7475 0.6659 C 0 0 0 0 0 0 2.0680 0.2847 0.4181 N 0 0 0 0 0 0 3.5625 0.2900 0.3816 C 0 0 2 0 0 0 3.8786 0.6754 1.3525 H 0 0 0 0 0 0 4.0849 1.0841 -0.8169 C 0 0 2 0 0 0 3.3580 1.0682 -1.6319 H 0 0 0 0 0 0 5.3529 0.3065 -1.2019 C 0 0 2 0 0 0 5.3207 0.0587 -2.2644 H 0 0 0 0 0 0 5.3254 -0.9657 -0.3268 C 0 0 1 0 0 0 6.0116 -0.8527 0.5155 H 0 0 0 0 0 0 3.9998 -1.0121 0.1775 O 0 0 0 0 0 0 5.6101 -2.2654 -1.1018 C 0 0 0 0 0 0 6.0481 -3.2747 -0.2136 O 0 0 0 0 0 0 6.5173 1.0903 -0.9263 O 0 0 0 0 0 0 4.4780 2.3982 -0.4725 O 0 0 0 0 0 0 -1.1991 1.8917 0.3314 C 0 0 0 0 0 0 -2.3854 1.5715 0.3434 O 0 0 0 0 0 0 -0.8009 3.1717 0.1878 N 0 0 0 0 0 0 1.1360 6.3104 1.1205 H 0 0 0 0 0 0 1.1631 5.9591 2.9354 H 0 0 0 0 0 0 0.6757 3.6216 2.5205 H 0 0 0 0 0 0 2.5706 2.9550 -0.0465 H 0 0 0 0 0 0 1.5997 -1.7507 0.8414 H 0 0 0 0 0 0 4.7241 -2.5917 -1.6485 H 0 0 0 0 0 0 6.4024 -2.1062 -1.8343 H 0 0 0 0 0 0 5.9760 -4.1162 -0.6391 H 0 0 0 0 0 0 7.2804 0.5333 -1.0004 H 0 0 0 0 0 0 5.4368 2.3232 -0.5076 H 0 0 0 0 0 0 -1.5485 3.8365 0.0790 H 0 0 0 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 37 1 0 0 0 M END > ZINC03625484 > 3_S_26_5_2_4 > 11_S_19_10_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 40.7219 > 6.31532e-05 > 1 > 3_S_26_5_2_4 > 11_S_19_10_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 3_S_26_5_2_4 > 11_S_19_10_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC03625484-1491 $$$$ ZINC03625488 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -4.1597 0.5008 5.2236 C 0 0 0 0 0 0 -3.8444 0.8977 3.7766 C 0 0 1 0 0 0 -2.7602 0.9216 3.6534 H 0 0 0 0 0 0 -4.4629 -0.0707 2.7459 C 0 0 0 0 0 0 -3.9793 0.1425 1.2954 C 0 0 1 0 0 0 -4.0886 1.1974 1.0355 H 0 0 0 0 0 0 -2.5590 -0.2113 1.1515 N 0 0 0 0 0 0 -2.1719 -0.7094 -0.0856 C 0 0 0 0 0 0 -3.0117 -1.1785 -1.0499 C 0 0 0 0 0 0 -2.2670 -1.6040 -2.1489 N 0 0 0 0 0 0 -1.0069 -1.3774 -1.7728 C 0 0 0 0 0 0 -0.8718 -0.8144 -0.5566 N 0 0 0 0 0 0 0.3727 -0.4398 0.1791 C 0 0 2 0 0 0 0.4560 -1.1906 0.9662 H 0 0 0 0 0 0 0.2691 1.0101 0.6750 C 0 0 2 0 0 0 -0.5604 1.5318 0.1927 H 0 0 0 0 0 0 1.5979 1.5989 0.2266 C 0 0 2 0 0 0 1.5502 2.6780 0.0705 H 0 0 0 0 0 0 1.9193 0.8163 -1.0510 C 0 0 1 0 0 0 2.9928 0.8089 -1.2483 H 0 0 0 0 0 0 1.4617 -0.4916 -0.6989 O 0 0 0 0 0 0 1.1747 1.3465 -2.2970 C 0 0 0 0 0 0 1.6528 0.6911 -3.4544 O 0 0 0 0 0 0 2.5858 1.3029 1.2048 O 0 0 0 0 0 0 0.1969 1.1061 2.0799 O 0 0 0 0 0 0 -4.4805 -1.1911 -0.8122 C 0 0 0 0 0 0 -5.3054 -1.6787 -1.5807 O 0 0 0 0 0 0 -4.8365 -0.6277 0.3589 N 0 0 0 0 0 0 -4.3411 2.2039 3.5648 O 0 0 0 0 0 0 -3.7559 -0.4863 5.4524 H 0 0 0 0 0 0 -3.7135 1.2029 5.9294 H 0 0 0 0 0 0 -5.2330 0.4696 5.4137 H 0 0 0 0 0 0 -5.5493 0.0168 2.7897 H 0 0 0 0 0 0 -4.2386 -1.0986 3.0367 H 0 0 0 0 0 0 -1.8826 0.2515 1.7614 H 0 0 0 0 0 0 -0.1599 -1.6131 -2.4017 H 0 0 0 0 0 0 0.0946 1.2268 -2.2172 H 0 0 0 0 0 0 1.3664 2.4139 -2.4152 H 0 0 0 0 0 0 1.1511 0.9730 -4.2055 H 0 0 0 0 0 0 2.8178 0.3904 1.0743 H 0 0 0 0 0 0 1.1047 1.2709 2.3361 H 0 0 0 0 0 0 -5.8254 -0.6493 0.5439 H 0 0 0 0 0 0 -5.2227 2.2668 3.9023 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 42 1 0 0 0 29 43 1 0 0 0 M END > ZINC03625488 > 2_S_29_4_1_3 > 5_S_28_7_4_6 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 56.0293 > 8.82175e-05 > 1 > 2_S_29_4_1_3 > 5_S_28_7_4_6 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 2_S_29_4_1_3 > 5_S_28_7_4_6 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC03625488-1492 $$$$ ZINC03625493 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.0164 7.6602 3.6686 C 0 0 0 0 0 0 4.2619 6.9580 2.3412 C 0 0 0 0 0 0 5.1288 7.3596 1.5670 O 0 0 0 0 0 0 3.3911 5.7365 2.0248 C 0 0 0 0 0 0 3.5743 5.1564 0.6038 C 0 0 1 0 0 0 4.6348 4.9684 0.4253 H 0 0 0 0 0 0 2.8823 3.8641 0.4844 N 0 0 0 0 0 0 1.6009 3.9070 -0.0514 C 0 0 0 0 0 0 1.0788 4.9461 -0.7631 C 0 0 0 0 0 0 -0.2279 4.6411 -1.1394 N 0 0 0 0 0 0 -0.4204 3.4246 -0.6266 C 0 0 0 0 0 0 0.6450 2.9035 0.0125 N 0 0 0 0 0 0 0.7729 1.5878 0.7093 C 0 0 2 0 0 0 0.7452 1.8419 1.7696 H 0 0 0 0 0 0 2.0495 0.8677 0.2494 C 0 0 2 0 0 0 2.4776 1.3500 -0.6319 H 0 0 0 0 0 0 1.5295 -0.5181 -0.1052 C 0 0 2 0 0 0 2.1394 -1.0171 -0.8603 H 0 0 0 0 0 0 0.0928 -0.2531 -0.5665 C 0 0 1 0 0 0 -0.5301 -1.1412 -0.4446 H 0 0 0 0 0 0 -0.3046 0.7705 0.3490 O 0 0 0 0 0 0 -0.0003 0.2377 -2.0291 C 0 0 0 0 0 0 -1.3558 0.3062 -2.4234 O 0 0 0 0 0 0 1.4896 -1.3110 1.0743 O 0 0 0 0 0 0 3.0007 0.7268 1.2813 O 0 0 0 0 0 0 1.9104 6.1504 -1.0417 C 0 0 0 0 0 0 1.5667 7.0782 -1.7693 O 0 0 0 0 0 0 3.1129 6.1141 -0.4341 N 0 0 0 0 0 0 4.0952 6.9532 4.4939 H 0 0 0 0 0 0 4.7516 8.4510 3.8184 H 0 0 0 0 0 0 3.0221 8.1062 3.6814 H 0 0 0 0 0 0 2.3462 6.0016 2.1875 H 0 0 0 0 0 0 3.6351 4.9717 2.7620 H 0 0 0 0 0 0 3.2514 3.0519 0.9809 H 0 0 0 0 0 0 -1.3544 2.8904 -0.7306 H 0 0 0 0 0 0 0.4830 1.2032 -2.1761 H 0 0 0 0 0 0 0.5037 -0.4702 -2.6884 H 0 0 0 0 0 0 -1.4113 0.6684 -3.2959 H 0 0 0 0 0 0 0.7162 -1.0311 1.5509 H 0 0 0 0 0 0 2.8389 -0.1593 1.6066 H 0 0 0 0 0 0 3.7212 6.8949 -0.6323 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 41 1 0 0 0 M END > ZINC03625493 > 5_S_28_7_4_6 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 43.8072 > 9.69607e-05 > 1 > 5_S_28_7_4_6 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 5_S_28_7_4_6 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC03625493-1493 $$$$ ZINC03626327 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.3516 -0.0963 -0.0598 C 0 0 0 0 0 0 3.4525 1.0719 0.3287 C 0 0 0 0 0 0 3.9634 2.0946 0.7880 O 0 0 0 0 0 0 1.9847 0.8784 0.1163 C 0 0 0 0 0 0 1.4736 -0.2842 -0.3951 N 0 0 0 0 0 0 0.1831 0.0273 -0.3898 C 0 0 0 0 0 0 -0.0794 1.2557 0.0764 N 0 0 0 0 0 0 1.0994 1.8300 0.4209 N 0 0 0 0 0 0 -1.3321 1.9760 0.2822 C 0 0 1 0 0 0 -1.1550 2.9953 -0.0599 H 0 0 0 0 0 0 -2.4913 1.3905 -0.5511 C 0 0 0 0 0 0 -2.8315 0.0916 -0.0758 O 0 0 0 0 0 0 -3.3542 0.0985 1.2530 C 0 0 2 0 0 0 -4.2206 0.7607 1.3125 H 0 0 0 0 0 0 -2.2380 0.6057 2.2004 C 0 0 1 0 0 0 -1.4124 -0.1077 2.1954 H 0 0 0 0 0 0 -1.7260 1.9934 1.7768 C 0 0 2 0 0 0 -0.8658 2.2571 2.3964 H 0 0 0 0 0 0 -2.7902 2.9195 2.0093 O 0 0 0 0 0 0 -2.3568 4.2573 2.2124 C 0 0 0 0 0 0 -2.6906 0.7446 3.5301 O 0 0 0 0 0 0 -3.7864 -1.3438 1.5736 C 0 0 0 0 0 0 -5.0134 -1.6425 0.9310 O 0 0 0 0 0 0 4.2292 -0.3230 -1.1183 H 0 0 0 0 0 0 5.3962 0.1462 0.1310 H 0 0 0 0 0 0 4.0828 -0.9799 0.5181 H 0 0 0 0 0 0 -0.5794 -0.6596 -0.7299 H 0 0 0 0 0 0 -3.3657 2.0423 -0.5105 H 0 0 0 0 0 0 -2.2071 1.3223 -1.6017 H 0 0 0 0 0 0 -1.8184 4.6497 1.3497 H 0 0 0 0 0 0 -3.2224 4.8979 2.3817 H 0 0 0 0 0 0 -1.7115 4.3337 3.0887 H 0 0 0 0 0 0 -3.1886 1.5537 3.5437 H 0 0 0 0 0 0 -3.0154 -2.0562 1.2782 H 0 0 0 0 0 0 -3.9360 -1.4600 2.6481 H 0 0 0 0 0 0 -5.2446 -2.5396 1.1168 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 22 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC03626327 > 9_S_7_17_11_10 > 13_S_12_15_22_14 > 15_R_21_13_17_16 > 17_R_19_15_9_18 > 51.5284 > 9.97911e-05 > 1 > 9_S_7_17_11_10 > 13_S_12_15_22_14 > 15_R_21_13_17_16 > 17_R_19_15_9_18 > 9_S_7_17_11_10 > 13_S_12_15_22_14 > 15_R_21_13_17_16 > 17_R_19_15_9_18 > ZINC03626327-1494 $$$$ ZINC03626329 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.0112 1.1798 0.0512 C 0 0 0 0 0 0 -0.3136 1.5458 1.4951 C 0 0 0 0 0 0 0.1444 2.5877 1.9661 O 0 0 0 0 0 0 -1.1822 0.5849 2.2431 C 0 0 0 0 0 0 -1.6165 -0.5859 1.6824 N 0 0 0 0 0 0 -2.3272 -1.0592 2.6989 C 0 0 0 0 0 0 -2.3209 -0.2752 3.7857 N 0 0 0 0 0 0 -1.5708 0.8186 3.4983 N 0 0 0 0 0 0 -2.9680 -0.4159 5.0916 C 0 0 1 0 0 0 -3.6190 0.4504 5.2164 H 0 0 0 0 0 0 -3.8171 -1.6997 5.1788 C 0 0 0 0 0 0 -2.9633 -2.8328 5.0482 O 0 0 0 0 0 0 -2.0765 -2.9985 6.1544 C 0 0 2 0 0 0 -2.6577 -3.0979 7.0740 H 0 0 0 0 0 0 -1.1422 -1.7588 6.2692 C 0 0 1 0 0 0 -0.4298 -1.7685 5.4420 H 0 0 0 0 0 0 -1.9286 -0.4317 6.2304 C 0 0 2 0 0 0 -1.2303 0.3989 6.1136 H 0 0 0 0 0 0 -2.5350 -0.2648 7.4986 O 0 0 0 0 0 0 -0.4339 -1.7669 7.5062 O 0 0 0 0 0 0 -1.3010 -4.3022 5.8809 C 0 0 0 0 0 0 -2.0782 -5.4235 6.2547 O 0 0 0 0 0 0 0.5464 0.2315 0.0197 H 0 0 0 0 0 0 0.6296 1.9501 -0.4076 H 0 0 0 0 0 0 -0.9097 1.0785 -0.5220 H 0 0 0 0 0 0 -2.8557 -2.0010 2.6445 H 0 0 0 0 0 0 -4.3707 -1.7454 6.1184 H 0 0 0 0 0 0 -4.5637 -1.7185 4.3844 H 0 0 0 0 0 0 -1.8750 -0.5984 8.1015 H 0 0 0 0 0 0 0.0580 -2.5713 7.5783 H 0 0 0 0 0 0 -1.0150 -4.3684 4.8301 H 0 0 0 0 0 0 -0.3813 -4.3335 6.4653 H 0 0 0 0 0 0 -1.6958 -6.2064 5.8876 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 M END > ZINC03626329 > 9_S_7_17_11_10 > 13_S_12_15_21_14 > 15_R_20_13_17_16 > 17_R_19_15_9_18 > 54.9644 > 0.000115524 > 1 > 9_S_7_17_11_10 > 13_S_12_15_21_14 > 15_R_20_13_17_16 > 17_R_19_15_9_18 > 9_S_7_17_11_10 > 13_S_12_15_21_14 > 15_R_20_13_17_16 > 17_R_19_15_9_18 > ZINC03626329-1495 $$$$ ZINC03626630 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.5492 2.2634 3.1874 C 0 0 0 0 0 0 -3.7913 2.6837 4.4002 N 0 0 0 0 0 0 -3.1297 1.7678 5.2163 C 0 0 0 0 0 0 -3.0140 1.6947 6.6475 C 0 0 0 0 0 0 -3.4854 2.4329 7.5115 O 0 0 0 0 0 0 -2.2478 0.6070 7.0675 N 0 0 0 0 0 0 -2.1551 0.5541 8.0662 H 0 0 0 0 0 0 -1.6643 -0.3120 6.2079 C 0 0 0 0 0 0 -1.7746 -0.2615 4.8989 N 0 0 0 0 0 0 -2.5133 0.8014 4.4460 C 0 0 0 0 0 0 -2.7930 1.1179 3.1348 N 0 0 0 0 0 0 -2.3669 0.3643 1.9636 C 0 0 0 0 0 0 -1.4008 1.1589 1.0689 C 0 0 1 0 0 0 -0.5417 1.4615 1.6710 H 0 0 0 0 0 0 -0.9104 0.3044 -0.1202 C 0 0 0 0 0 0 0.0575 1.0231 -0.8463 O 0 0 0 0 0 0 -0.4163 2.4539 -1.6054 P 0 0 0 0 0 0 -1.4311 2.1119 -2.6237 O 0 0 0 0 0 0 -1.2526 3.2336 -0.1054 C 0 0 0 0 0 0 -2.0928 2.3197 0.6120 O 0 0 0 0 0 0 -0.9465 -1.3098 6.7257 N 0 0 0 0 0 0 -3.9089 2.7698 2.3002 H 0 0 0 0 0 0 -3.2561 0.0868 1.3969 H 0 0 0 0 0 0 -1.8985 -0.5677 2.2802 H 0 0 0 0 0 0 -1.7388 0.0506 -0.7835 H 0 0 0 0 0 0 -0.4622 -0.6262 0.2238 H 0 0 0 0 0 0 -0.4881 3.6364 0.5571 H 0 0 0 0 0 0 -1.8526 4.0766 -0.4419 H 0 0 0 0 0 0 -0.7821 -1.4180 7.7125 H 0 0 0 0 0 0 -0.5212 -1.9486 6.0683 H 0 0 0 0 0 0 0.7927 3.2232 -1.9598 O 0 5 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 17 31 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC03626630 > 13_S_20_15_12_14 > -39.2062 > 0.000147294 > 1 > 13_S_20_15_12_14 > 13_S_20_15_12_14 > ZINC03626630-1496 $$$$ ZINC03626660 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.3316 5.6934 -3.0990 C 0 0 0 0 0 0 5.2856 6.6611 -2.7300 C 0 0 0 0 0 0 3.7463 8.4348 -3.1571 C 0 0 0 0 0 0 2.7457 7.5160 -3.5484 C 0 0 0 0 0 0 3.0512 6.1257 -3.4991 C 0 0 0 0 0 0 1.8609 5.4988 -3.8684 N 0 0 0 0 0 0 1.0034 6.5073 -4.1260 C 0 0 0 0 0 0 1.4516 7.7533 -3.9696 N 0 0 0 0 0 0 1.5577 4.0756 -3.9421 C 0 0 0 0 0 0 2.0379 3.3023 -2.7012 C 0 0 2 0 0 0 3.0908 3.0579 -2.8405 H 0 0 0 0 0 0 1.2713 1.9830 -2.4899 C 0 0 0 0 0 0 1.9103 1.2787 -1.4551 O 0 0 0 0 0 0 1.8977 1.9452 0.0975 P 0 0 0 0 0 0 2.9242 1.2751 0.9150 O 0 0 0 0 0 0 2.5304 3.6513 -0.3928 C 0 0 0 0 0 0 1.9056 4.1661 -1.5743 O 0 0 0 0 0 0 3.4939 9.7470 -3.1441 N 0 0 0 0 0 0 4.5702 4.6408 -3.0340 H 0 0 0 0 0 0 6.2845 6.4095 -2.3901 H 0 0 0 0 0 0 -0.0156 6.3150 -4.4326 H 0 0 0 0 0 0 1.9914 3.6586 -4.8510 H 0 0 0 0 0 0 0.4753 3.9692 -4.0295 H 0 0 0 0 0 0 0.2308 2.1667 -2.2160 H 0 0 0 0 0 0 1.2803 1.3672 -3.3880 H 0 0 0 0 0 0 2.3445 4.3344 0.4339 H 0 0 0 0 0 0 3.6099 3.6000 -0.5225 H 0 0 0 0 0 0 2.5172 9.9594 -3.3153 H 0 0 0 0 0 0 3.9286 10.3258 -2.4448 H 0 0 0 0 0 0 4.9634 7.9791 -2.7718 N 0 3 0 0 0 0 5.6894 8.6418 -2.4952 H 0 0 0 0 0 0 0.4952 2.0587 0.5397 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 20 1 0 0 0 2 30 2 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 3 30 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 14 32 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 30 31 1 0 0 0 M CHG 2 30 1 32 -1 M END > ZINC03626660 > 10_R_17_12_9_11 > -26.7438 > 0.000117772 > 1 > 10_R_17_12_9_11 > 10_R_17_12_9_11 > ZINC03626660-1497 $$$$ ZINC03626721 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.9134 -1.0691 -2.0548 C 0 0 0 0 0 0 -3.2859 -1.5084 -1.9426 C 0 0 0 0 0 0 -3.5387 -1.5177 -3.9736 H 0 0 0 0 0 0 -3.8153 -1.7186 -0.7119 N 0 0 0 0 0 0 -4.7708 -2.0299 -0.6575 H 0 0 0 0 0 0 -3.1401 -1.5156 0.4489 C 0 0 0 0 0 0 -3.9363 -1.8111 1.8792 S 0 0 0 0 0 0 -1.8493 -1.0672 0.2610 N 0 0 0 0 0 0 -1.2262 -0.8635 -0.9970 N 0 0 0 0 0 0 -1.0197 -0.6382 1.4567 C 0 0 2 0 0 0 -1.2552 -1.3054 2.2875 H 0 0 0 0 0 0 -1.2214 0.8590 1.7892 C 0 0 1 0 0 0 -1.6488 0.9353 2.7906 H 0 0 0 0 0 0 0.2002 1.4244 1.7303 C 0 0 1 0 0 0 0.3863 2.1122 2.5575 H 0 0 0 0 0 0 1.0801 0.1669 1.8471 C 0 0 1 0 0 0 1.1209 -0.1248 2.8992 H 0 0 0 0 0 0 0.3258 -0.8037 1.1359 O 0 0 0 0 0 0 2.5052 0.2737 1.2779 C 0 0 0 0 0 0 3.3065 -0.7537 1.8263 O 0 0 0 0 0 0 0.3881 2.1335 0.4992 O 0 0 0 0 0 0 -2.0062 1.5751 0.8512 O 0 0 0 0 0 0 -1.5029 -0.9259 -3.0552 H 0 0 0 0 0 0 2.4960 0.2161 0.1884 H 0 0 0 0 0 0 2.9531 1.2290 1.5540 H 0 0 0 0 0 0 4.1591 -0.7417 1.4156 H 0 0 0 0 0 0 1.2188 2.5886 0.5331 H 0 0 0 0 0 0 -1.3199 2.0235 0.3487 H 0 0 0 0 0 0 -3.9872 -1.6968 -3.0816 N 0 3 0 0 0 0 -4.9550 -1.9912 -3.1033 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 4 1 0 0 0 2 29 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 25 1 0 0 0 20 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC03626721 > 10_S_18_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > 83.3918 > 8.09453e-05 > 1 > 10_S_18_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > 10_S_18_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > ZINC03626721-1498 $$$$ ZINC03626986 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 1.8930 -4.0744 -2.6014 C 0 0 0 0 0 0 2.1321 -2.6887 -2.0212 C 0 0 0 0 0 0 2.8777 -1.8979 -2.5918 O 0 0 0 0 0 0 1.4972 -2.3933 -0.8847 N 0 0 0 0 0 0 1.5215 -1.0933 -0.2283 C 0 0 0 0 0 0 0.0869 -0.5993 -0.0539 C 0 0 0 0 0 0 -0.7874 -1.4100 0.2528 O 0 0 0 0 0 0 -0.1146 0.7185 -0.2236 N 0 0 0 0 0 0 -1.3228 1.4606 -0.1256 C 0 0 0 0 0 0 -1.2109 2.8552 0.0718 C 0 0 0 0 0 0 -2.3652 3.6583 0.1628 C 0 0 0 0 0 0 -3.6366 3.0689 0.0434 C 0 0 0 0 0 0 -3.7652 1.6834 -0.1658 C 0 0 0 0 0 0 -2.6103 0.8805 -0.2549 C 0 0 0 0 0 0 -5.0915 4.1043 0.1744 S 0 0 0 0 0 0 -4.9222 5.2951 -0.6676 O 0 0 0 0 0 0 -6.2876 3.2583 0.0756 O 0 0 0 0 0 0 -5.0237 4.6346 1.7865 N 0 0 0 0 0 0 2.4574 -4.2011 -3.5257 H 0 0 0 0 0 0 2.2127 -4.8440 -1.8991 H 0 0 0 0 0 0 0.8361 -4.2181 -2.8258 H 0 0 0 0 0 0 0.8254 -3.0496 -0.5120 H 0 0 0 0 0 0 2.1134 -0.3627 -0.7829 H 0 0 0 0 0 0 1.9813 -1.2011 0.7541 H 0 0 0 0 0 0 0.7149 1.2562 -0.4199 H 0 0 0 0 0 0 -0.2413 3.3234 0.1624 H 0 0 0 0 0 0 -2.2903 4.7249 0.3199 H 0 0 0 0 0 0 -4.7465 1.2420 -0.2631 H 0 0 0 0 0 0 -2.7384 -0.1771 -0.4323 H 0 0 0 0 0 0 -5.3036 3.8659 2.3913 H 0 0 0 0 0 0 -5.6658 5.4178 1.8860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03626986 > -57.2652 > 0.000118636 > 1 > ZINC03626986-1499 $$$$ ZINC03627026 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.7024 -1.7958 0.5364 C 0 0 0 0 0 0 3.7076 -0.3425 0.0816 C 0 0 0 0 0 0 4.7686 0.1829 -0.2421 O 0 0 0 0 0 0 2.5144 0.2646 0.0584 N 0 0 0 0 0 0 2.1974 1.5969 -0.2903 C 0 0 0 0 0 0 0.8678 2.1188 -0.3872 C 0 0 0 0 0 0 0.9100 3.3786 -0.7369 N 0 0 0 0 0 0 2.2760 3.6771 -0.8558 O 0 0 0 0 0 0 3.0573 2.5466 -0.5713 N 0 0 0 0 0 0 -0.3897 1.4902 -0.1956 N 0 0 0 0 0 0 -0.7234 0.2813 0.2789 C 0 0 0 0 0 0 0.0838 -0.5688 0.6449 O 0 0 0 0 0 0 -2.2177 -0.0353 0.3569 C 0 0 0 0 0 0 -3.3177 1.3336 -0.1481 S 0 0 0 0 0 0 -4.8752 0.5445 0.1008 C 0 0 0 0 0 0 -5.0338 -0.7158 0.5199 N 0 0 0 0 0 0 -6.3960 -0.9247 0.5763 N 0 0 0 0 0 0 -6.9286 0.2314 0.1851 C 0 0 0 0 0 0 -6.0375 1.1859 -0.1250 N 0 0 0 0 0 0 -6.2738 2.5418 -0.5801 C 0 0 0 0 0 0 3.1044 -2.4061 -0.1403 H 0 0 0 0 0 0 4.7174 -2.1943 0.5481 H 0 0 0 0 0 0 3.2915 -1.8809 1.5424 H 0 0 0 0 0 0 1.7056 -0.2911 0.3339 H 0 0 0 0 0 0 -1.1829 2.0710 -0.4261 H 0 0 0 0 0 0 -2.4155 -0.9050 -0.2712 H 0 0 0 0 0 0 -2.4530 -0.3236 1.3824 H 0 0 0 0 0 0 -7.9969 0.3819 0.1243 H 0 0 0 0 0 0 -5.8181 2.6845 -1.5605 H 0 0 0 0 0 0 -7.3444 2.7345 -0.6541 H 0 0 0 0 0 0 -5.8332 3.2476 0.1247 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03627026 > -58.3774 > 0.000127876 > 1 > ZINC03627026-1500 $$$$ ZINC03627633 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.6638 7.2594 2.3846 C 0 0 0 0 0 0 -3.8086 6.8761 1.2514 C 0 0 0 0 0 0 -1.7172 6.2465 0.1122 C 0 0 0 0 0 0 -0.4028 5.5152 0.2123 C 0 0 0 0 0 0 0.8913 5.9719 0.1971 C 0 0 0 0 0 0 1.7485 4.8767 0.2845 N 0 0 0 0 0 0 1.0543 3.7880 0.3550 N 0 0 0 0 0 0 -0.2553 4.1334 0.3160 N 0 0 0 0 0 0 -1.2659 3.1438 0.4213 C 0 0 0 0 0 0 -1.1402 1.7754 0.0173 C 0 0 0 0 0 0 -2.2554 1.1384 0.2537 N 0 0 0 0 0 0 -3.1103 2.0987 0.8174 O 0 0 0 0 0 0 -2.4678 3.3435 0.9094 N 0 0 0 0 0 0 -0.0486 1.1252 -0.5728 N 0 0 0 0 0 0 1.3378 7.3949 0.1359 C 0 0 0 0 0 0 0.5597 8.3259 0.3514 O 0 0 0 0 0 0 2.6255 7.5617 -0.1831 N 0 0 0 0 0 0 3.1782 8.8366 -0.3224 N 0 0 0 0 0 0 -1.5471 8.2788 2.0121 H 0 0 0 0 0 0 -2.1864 7.3116 3.3409 H 0 0 0 0 0 0 -0.6698 6.8581 2.5857 H 0 0 0 0 0 0 -4.3740 6.1920 0.6161 H 0 0 0 0 0 0 -4.3223 6.9231 2.2131 H 0 0 0 0 0 0 -3.8474 7.8691 0.7994 H 0 0 0 0 0 0 -1.5841 7.2214 -0.3590 H 0 0 0 0 0 0 -2.3679 5.6975 -0.5711 H 0 0 0 0 0 0 -0.1032 0.1366 -0.7794 H 0 0 0 0 0 0 0.8467 1.5686 -0.7225 H 0 0 0 0 0 0 3.2057 6.7466 -0.3440 H 0 0 0 0 0 0 2.4223 9.5225 -0.3152 H 0 0 0 0 0 0 3.7910 9.0358 0.4672 H 0 0 0 0 0 0 -2.4096 6.4150 1.4182 N 0 3 0 0 0 0 -2.4740 5.4889 1.8230 H 0 0 0 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 32 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 32 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC03627633 > 34.9234 > 5.84463e-05 > 1 > ZINC03627633-1501 $$$$ ZINC03629276 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.3866 1.6764 0.5991 C 0 0 0 0 0 0 2.2133 0.6739 0.4929 N 0 0 0 0 0 0 1.4231 -0.3754 0.0337 C 0 0 0 0 0 0 1.7500 -1.7439 -0.2635 C 0 0 0 0 0 0 2.8321 -2.3237 -0.1964 O 0 0 0 0 0 0 0.6399 -2.4770 -0.6837 N 0 0 0 0 0 0 0.8622 -3.4349 -0.8927 H 0 0 0 0 0 0 -0.6401 -1.9554 -0.8007 C 0 0 0 0 0 0 -0.9480 -0.7030 -0.5319 N 0 0 0 0 0 0 0.1206 0.0530 -0.1253 C 0 0 0 0 0 0 0.0973 1.3928 0.2081 N 0 0 0 0 0 0 -1.1107 2.2760 0.2171 C 0 0 2 0 0 0 -1.7783 1.8181 0.9485 H 0 0 0 0 0 0 -1.7076 2.4328 -1.1775 C 0 0 0 0 0 0 -0.8255 3.5038 -1.7942 C 0 0 0 0 0 0 -0.2458 4.2694 -0.5833 C 0 0 2 0 0 0 0.8438 4.2314 -0.6254 H 0 0 0 0 0 0 -0.7188 3.5635 0.5708 O 0 0 0 0 0 0 -0.7085 5.7316 -0.4683 C 0 0 0 0 0 0 0.0938 6.4125 0.4776 O 0 0 0 0 0 0 0.1631 2.9284 -2.4805 F 0 0 0 0 0 0 -1.5421 4.2658 -2.6231 F 0 0 0 0 0 0 -1.6215 -2.7622 -1.2087 N 0 0 0 0 0 0 1.6982 2.6459 0.9671 H 0 0 0 0 0 0 -1.7351 1.5004 -1.7395 H 0 0 0 0 0 0 -2.7275 2.7996 -1.0615 H 0 0 0 0 0 0 -0.5922 6.2395 -1.4267 H 0 0 0 0 0 0 -1.7623 5.7889 -0.1931 H 0 0 0 0 0 0 -0.2266 7.2963 0.5756 H 0 0 0 0 0 0 -1.4707 -3.7320 -1.4372 H 0 0 0 0 0 0 -2.5485 -2.3701 -1.2842 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 23 30 1 0 0 0 23 31 1 0 0 0 M END > ZINC03629276 > 12_S_18_11_14_13 > 16_R_18_15_19_17 > 2.3787 > 9.30925e-05 > 1 > 12_S_18_11_14_13 > 16_R_18_15_19_17 > 12_S_18_11_14_13 > 16_R_18_15_19_17 > ZINC03629276-1502 $$$$ ZINC03633245 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -3.1894 4.5858 7.5043 C 0 0 0 0 0 0 -3.7220 4.0620 6.1822 C 0 0 0 0 0 0 -4.5947 3.1921 6.1278 O 0 0 0 0 0 0 -3.1408 4.6424 5.1160 O 0 0 0 0 0 0 -3.6594 4.1370 3.8865 N 0 0 0 0 0 0 -2.7111 3.6218 3.0864 C 0 0 0 0 0 0 -2.9095 2.3540 2.4991 C 0 0 0 0 0 0 -1.9258 1.8053 1.6517 C 0 0 0 0 0 0 -0.7463 2.5286 1.3912 C 0 0 0 0 0 0 -0.5422 3.7972 1.9672 C 0 0 0 0 0 0 -1.5270 4.3433 2.8147 C 0 0 0 0 0 0 0.4853 1.8339 0.2896 S 0 0 0 0 0 0 0.7727 0.4613 0.7261 O 0 0 0 0 0 0 1.5627 2.8143 0.0911 O 0 0 0 0 0 0 -0.3592 1.7105 -1.1906 N 0 0 2 0 0 0 -0.7406 2.9366 -1.8795 C 0 0 0 0 0 0 -2.0021 2.6411 -2.6922 C 0 0 0 0 0 0 -2.9676 2.0906 -1.8107 O 0 0 0 0 0 0 -3.3559 5.6601 7.5767 H 0 0 0 0 0 0 -3.6950 4.0969 8.3366 H 0 0 0 0 0 0 -2.1202 4.3908 7.5818 H 0 0 0 0 0 0 -4.3896 3.4869 4.1694 H 0 0 0 0 0 0 -3.8120 1.7923 2.6928 H 0 0 0 0 0 0 -2.0667 0.8351 1.1987 H 0 0 0 0 0 0 0.3650 4.3441 1.7553 H 0 0 0 0 0 0 -1.3726 5.3184 3.2543 H 0 0 0 0 0 0 -1.1848 1.1212 -1.0736 H 0 0 0 0 0 0 -0.9354 3.7284 -1.1547 H 0 0 0 0 0 0 0.0823 3.2725 -2.5121 H 0 0 0 0 0 0 -2.3868 3.5548 -3.1483 H 0 0 0 0 0 0 -1.7901 1.9363 -3.4985 H 0 0 0 0 0 0 -3.7712 1.9521 -2.2926 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC03633245 > -34.3334 > 0.000118414 > 1 > 15_S_12_16_27 > 15_S_12_16_27 > ZINC03633245-1503 $$$$ ZINC03635318 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -2.4006 3.1517 4.4377 C 0 0 0 0 0 0 -1.6145 2.4029 3.3843 C 0 0 0 0 0 0 -2.2568 1.7452 2.3088 C 0 0 0 0 0 0 -1.5593 1.0695 1.3661 N 0 0 0 0 0 0 -0.2070 1.0685 1.5082 C 0 0 0 0 0 0 0.4338 1.7283 2.5848 C 0 0 0 0 0 0 -0.2698 2.3940 3.5312 N 0 0 0 0 0 0 0.5764 0.2932 0.4586 C 0 0 2 0 0 0 1.4996 -0.0857 0.9007 H 0 0 0 0 0 0 0.8994 1.1480 -0.7993 C 0 0 1 0 0 0 0.0686 1.8231 -1.0128 H 0 0 0 0 0 0 2.2355 1.9211 -0.7233 C 0 0 1 0 0 0 3.0597 1.2359 -0.5171 H 0 0 0 0 0 0 2.5525 2.7312 -1.9927 C 0 0 0 0 0 0 3.6232 3.6282 -1.7122 O 0 0 0 0 0 0 2.2071 2.8969 0.2882 O 0 0 0 0 0 0 0.9834 0.2310 -1.8731 O 0 0 0 0 0 0 -0.1976 -0.8290 0.0383 O 0 0 0 0 0 0 -3.4358 3.2959 4.1282 H 0 0 0 0 0 0 -2.3946 2.5958 5.3751 H 0 0 0 0 0 0 -1.9582 4.1322 4.6157 H 0 0 0 0 0 0 -3.3321 1.7570 2.2052 H 0 0 0 0 0 0 1.5087 1.7158 2.6919 H 0 0 0 0 0 0 2.8213 2.0628 -2.8128 H 0 0 0 0 0 0 1.6800 3.3017 -2.3163 H 0 0 0 0 0 0 3.8745 4.0554 -2.5195 H 0 0 0 0 0 0 2.8572 3.5276 -0.0219 H 0 0 0 0 0 0 0.5234 -0.5342 -1.5214 H 0 0 0 0 0 0 -1.0931 -0.5692 0.2394 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC03635318 > 8_R_18_10_5_9 > 10_S_17_12_8_11 > 12_R_16_10_14_13 > 28.7912 > 0.000103644 > 1 > 8_R_18_10_5_9 > 10_S_17_12_8_11 > 12_R_16_10_14_13 > 8_R_18_10_5_9 > 10_S_17_12_8_11 > 12_R_16_10_14_13 > ZINC03635318-1504 $$$$ ZINC03640942 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.0797 2.6884 5.0327 C 0 0 0 0 0 0 -1.9338 2.6163 3.7361 N 0 0 0 0 0 0 -0.8621 1.7477 3.5721 C 0 0 0 0 0 0 -0.1767 1.2306 2.4454 C 0 0 0 0 0 0 0.8572 0.3782 2.6541 N 0 0 0 0 0 0 1.1934 0.0533 3.9005 C 0 0 0 0 0 0 0.6597 0.4505 5.0513 N 0 0 0 0 0 0 -0.3800 1.3078 4.8347 C 0 0 0 0 0 0 -1.1891 1.9329 5.7701 N 0 0 0 0 0 0 -1.0469 1.7641 7.1594 C 0 0 0 0 0 0 -1.8715 2.3773 8.0236 C 0 0 0 0 0 0 -3.0181 3.2829 8.2427 C 0 0 0 0 0 0 -2.2348 2.6121 9.4323 C 0 0 1 0 0 0 -1.6028 3.2674 10.0295 H 0 0 0 0 0 0 -2.8167 1.4468 10.2031 C 0 0 0 0 0 0 -3.4332 1.9332 11.3755 O 0 0 0 0 0 0 2.2385 -0.8099 4.0169 N 0 0 0 0 0 0 -0.5283 1.5670 1.1927 N 0 0 0 0 0 0 0.1673 1.2023 -0.0260 C 0 0 0 0 0 0 -0.7612 1.4206 -1.2220 C 0 0 0 0 0 0 -1.2601 2.7447 -1.1566 O 0 0 0 0 0 0 -2.8489 3.3026 5.4794 H 0 0 0 0 0 0 -0.2352 1.1091 7.4456 H 0 0 0 0 0 0 -2.8941 4.3579 8.1300 H 0 0 0 0 0 0 -4.0348 2.9334 8.0747 H 0 0 0 0 0 0 -3.5412 0.9080 9.5900 H 0 0 0 0 0 0 -2.0177 0.7528 10.4678 H 0 0 0 0 0 0 -3.7891 1.2047 11.8629 H 0 0 0 0 0 0 2.6535 -0.9325 4.9264 H 0 0 0 0 0 0 2.7967 -0.9892 3.1976 H 0 0 0 0 0 0 -1.2231 2.2845 1.0134 H 0 0 0 0 0 0 0.4915 0.1613 0.0185 H 0 0 0 0 0 0 1.0638 1.8168 -0.1179 H 0 0 0 0 0 0 -0.2211 1.2669 -2.1575 H 0 0 0 0 0 0 -1.5918 0.7129 -1.2024 H 0 0 0 0 0 0 -1.7715 2.9163 -1.9343 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03640942 > 13_R_15_11_12_14 > -17.8485 > 5.04251e-05 > 1 > 13_R_15_11_12_14 > 13_R_15_11_12_14 > ZINC03640942-1505 $$$$ ZINC03642174 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 1.3998 3.9396 1.8460 C 0 0 0 0 0 0 1.0988 3.9071 0.3433 C 0 0 1 0 0 0 0.7741 4.8852 -0.0077 H 0 0 0 0 0 0 2.2178 3.3795 -0.4183 N 0 0 0 0 0 0 2.6940 4.0180 -1.4918 C 0 0 0 0 0 0 2.6329 3.3963 -2.7550 C 0 0 0 0 0 0 3.1379 4.0584 -3.8921 C 0 0 0 0 0 0 3.6998 5.3427 -3.7544 C 0 0 0 0 0 0 3.7551 5.9733 -2.4969 C 0 0 0 0 0 0 3.2455 5.3094 -1.3632 C 0 0 0 0 0 0 4.4015 6.1760 -5.1762 S 0 0 0 0 0 0 4.3043 5.3012 -6.3523 O 0 0 0 0 0 0 3.9362 7.5683 -5.2207 O 0 0 0 0 0 0 6.0537 6.2370 -4.7839 N 0 0 0 0 0 0 -0.3077 2.7841 -0.0426 S 0 0 0 0 0 0 0.4154 1.7069 -0.7453 O 0 0 0 0 0 0 -1.1582 3.6137 -0.9019 O 0 0 0 0 0 0 0.5375 4.3113 2.3999 H 0 0 0 0 0 0 1.6181 2.9375 2.2164 H 0 0 0 0 0 0 2.2503 4.5817 2.0679 H 0 0 0 0 0 0 1.7408 2.4855 -0.6926 H 0 0 0 0 0 0 2.1876 2.4153 -2.8512 H 0 0 0 0 0 0 3.0933 3.5856 -4.8615 H 0 0 0 0 0 0 4.1892 6.9580 -2.4121 H 0 0 0 0 0 0 3.2816 5.7807 -0.3922 H 0 0 0 0 0 0 6.4276 5.2923 -4.8330 H 0 0 0 0 0 0 6.5123 6.8443 -5.4576 H 0 0 0 0 0 0 -0.8699 2.4191 1.2627 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC03642174 > 2_S_15_4_1_3 > -66.0639 > 0.000133539 > 1 > 2_S_15_4_1_3 > 2_S_15_4_1_3 > ZINC03642174-1506 $$$$ ZINC03644264 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.5327 2.2833 0.0313 C 0 0 0 0 0 0 0.1956 1.5232 0.1360 C 0 0 0 0 0 0 -0.7318 1.9453 1.3099 C 0 0 2 0 0 0 -0.0668 1.6313 2.6712 C 0 0 1 0 0 0 0.7799 2.2904 2.8517 H 0 0 0 0 0 0 -1.0606 1.8932 3.7842 N 0 0 0 0 0 0 -2.3963 1.4528 3.6226 C 0 0 0 0 0 0 -3.1836 1.4398 4.5650 O 0 0 0 0 0 0 -2.7887 1.0835 2.3937 N 0 0 0 0 0 0 -2.1082 1.2469 1.2514 C 0 0 0 0 0 0 -2.5938 0.8855 0.1793 O 0 0 0 0 0 0 -0.6562 2.4813 5.1193 C 0 0 2 0 0 0 -1.0044 1.7655 5.8681 H 0 0 0 0 0 0 -1.2348 3.8926 5.2974 C 0 0 0 0 0 0 -0.0678 4.7692 4.8954 C 0 0 2 0 0 0 -0.0184 4.8512 3.8085 H 0 0 0 0 0 0 1.1195 3.9593 5.4255 C 0 0 1 0 0 0 1.2055 4.0931 6.5058 H 0 0 0 0 0 0 0.7354 2.6114 5.1558 O 0 0 0 0 0 0 2.4477 4.2808 4.7206 C 0 0 0 0 0 0 3.5306 3.6756 5.4033 O 0 0 0 0 0 0 -0.1715 6.0521 5.4818 O 0 0 0 0 0 0 0.3097 0.2806 2.7044 O 0 0 0 0 0 0 1.0915 -0.1141 3.8249 C 0 0 0 0 0 0 -1.0224 3.7113 1.2301 Cl 0 0 0 0 0 0 2.1052 1.9269 -0.8255 H 0 0 0 0 0 0 1.3850 3.3548 -0.1041 H 0 0 0 0 0 0 2.1514 2.1340 0.9160 H 0 0 0 0 0 0 -0.3375 1.6679 -0.8047 H 0 0 0 0 0 0 0.3934 0.4518 0.1911 H 0 0 0 0 0 0 -3.7153 0.7023 2.3110 H 0 0 0 0 0 0 -2.1403 4.0599 4.7137 H 0 0 0 0 0 0 -1.4729 4.0241 6.3544 H 0 0 0 0 0 0 2.4282 3.9596 3.6790 H 0 0 0 0 0 0 2.6058 5.3603 4.7238 H 0 0 0 0 0 0 4.3403 3.9438 4.9968 H 0 0 0 0 0 0 -0.9507 6.4784 5.1566 H 0 0 0 0 0 0 1.4176 -1.1455 3.6923 H 0 0 0 0 0 0 1.9831 0.5061 3.9271 H 0 0 0 0 0 0 0.5238 -0.0698 4.7542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 23 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03644264 > 3_S_25_10_4_2 > 4_S_23_6_3_5 > 12_S_19_6_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 20.9493 > 5.17027e-05 > 1 > 3_S_25_10_4_2 > 4_S_23_6_3_5 > 12_S_19_6_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 3_S_25_10_4_2 > 4_S_23_6_3_5 > 12_S_19_6_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > ZINC03644264-1507 $$$$ ZINC03645390 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 0.1831 1.4126 2.2615 C 0 0 0 0 0 0 -0.5236 1.7827 0.9473 C 0 0 1 0 0 0 -0.4837 2.8665 0.8175 H 0 0 0 0 0 0 0.1718 1.0905 -0.2313 C 0 0 2 0 0 0 0.0311 0.0100 -0.1639 H 0 0 0 0 0 0 1.6755 1.4252 -0.2236 C 0 0 1 0 0 0 1.8248 2.4733 -0.4883 H 0 0 0 0 0 0 2.2875 1.1485 1.1712 C 0 0 2 0 0 0 2.2301 0.0767 1.3643 H 0 0 0 0 0 0 1.5451 1.8180 2.1861 O 0 0 0 0 0 0 4.0391 1.6168 1.1792 S 0 0 0 0 0 0 4.6149 0.7441 2.6762 C 0 0 1 0 0 0 3.8341 0.8560 3.4306 H 0 0 0 0 0 0 4.8032 -0.7647 2.3859 C 0 0 0 0 0 0 5.5781 -0.9783 1.2167 O 0 0 0 0 0 0 5.8986 1.3955 3.2457 C 0 0 1 0 0 0 6.7083 1.2390 2.5297 H 0 0 0 0 0 0 5.7345 2.9009 3.5855 C 0 0 2 0 0 0 5.0577 3.3874 2.8838 H 0 0 0 0 0 0 7.0494 3.6826 3.4962 C 0 0 0 0 0 0 7.2078 4.6834 4.1980 O 0 0 0 0 0 0 5.2016 3.0381 4.9036 O 0 0 0 0 0 0 6.2431 0.7818 4.4759 O 0 0 0 0 0 0 2.3501 0.5984 -1.1551 O 0 0 0 0 0 0 -0.4717 1.5783 -1.3914 O 0 0 0 0 0 0 -1.8802 1.3732 0.9649 O 0 0 0 0 0 0 0.1175 0.3414 2.4606 H 0 0 0 0 0 0 -0.2861 1.9238 3.1025 H 0 0 0 0 0 0 5.2781 -1.2650 3.2312 H 0 0 0 0 0 0 3.8378 -1.2519 2.2535 H 0 0 0 0 0 0 5.7341 -1.9062 1.1170 H 0 0 0 0 0 0 7.7916 3.3103 2.7900 H 0 0 0 0 0 0 5.4118 3.9290 5.1666 H 0 0 0 0 0 0 5.8354 1.3581 5.1238 H 0 0 0 0 0 0 3.2773 0.7745 -1.0687 H 0 0 0 0 0 0 -1.3972 1.4442 -1.2319 H 0 0 0 0 0 0 -2.3369 1.8726 1.6263 H 0 0 0 0 0 0 1 10 1 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 M END > ZINC03645390 > 2_S_26_4_1_3 > 4_R_25_6_2_5 > 6_S_24_8_4_7 > 8_R_11_10_6_9 > 12_S_11_16_14_13 > 16_R_23_12_18_17 > 18_R_22_20_16_19 > 37.8166 > 0.000107404 > 1 > 2_S_26_4_1_3 > 4_R_25_6_2_5 > 6_S_24_8_4_7 > 8_R_11_10_6_9 > 12_S_11_16_14_13 > 16_R_23_12_18_17 > 18_R_22_20_16_19 > 2_S_26_4_1_3 > 4_R_25_6_2_5 > 6_S_24_8_4_7 > 8_R_11_10_6_9 > 12_S_11_16_14_13 > 16_R_23_12_18_17 > 18_R_22_20_16_19 > ZINC03645390-1508 $$$$ ZINC03645553 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.9432 6.5401 -1.8470 C 0 0 0 0 0 0 -2.0533 6.4650 -1.1111 C 0 0 0 0 0 0 -1.6833 6.0395 0.2135 C 0 0 0 0 0 0 -2.4228 5.8518 1.1775 O 0 0 0 0 0 0 -0.3500 5.8891 0.1918 N 0 0 0 0 0 0 0.1711 6.1644 -1.0162 C 0 0 0 0 0 0 1.3581 6.1025 -1.3366 O 0 0 0 0 0 0 0.4307 5.3977 1.3314 C 0 0 0 0 0 0 0.4370 3.8628 1.3700 C 0 0 0 0 0 0 0.9530 3.4137 0.1157 O 0 0 0 0 0 0 1.1131 2.0244 -0.0037 C 0 0 2 0 0 0 1.7629 1.7078 0.8252 H 0 0 0 0 0 0 1.7330 1.7437 -1.3750 C 0 0 2 0 0 0 1.0298 2.0820 -2.1387 H 0 0 0 0 0 0 1.9937 0.2425 -1.5222 C 0 0 1 0 0 0 2.7587 -0.0576 -0.8036 H 0 0 0 0 0 0 0.7099 -0.5529 -1.2490 C 0 0 1 0 0 0 0.9684 -1.6111 -1.1865 H 0 0 0 0 0 0 0.0632 -0.1251 0.0955 C 0 0 1 0 0 0 0.7258 -0.4174 0.9124 H 0 0 0 0 0 0 -0.0914 1.3074 0.1096 O 0 0 0 0 0 0 -1.3251 -0.7354 0.3382 C 0 0 0 0 0 0 -1.7369 -0.5665 1.6942 O 0 0 0 0 0 0 -0.1699 -0.3933 -2.3561 O 0 0 0 0 0 0 2.4684 -0.0252 -2.8399 O 0 0 0 0 0 0 2.9428 2.4823 -1.5043 O 0 0 0 0 0 0 -0.8775 6.8261 -2.8851 H 0 0 0 0 0 0 -3.0588 6.6785 -1.4387 H 0 0 0 0 0 0 0.0198 5.7897 2.2633 H 0 0 0 0 0 0 1.4547 5.7703 1.2734 H 0 0 0 0 0 0 -0.5685 3.4659 1.5206 H 0 0 0 0 0 0 1.0678 3.5043 2.1846 H 0 0 0 0 0 0 -2.0572 -0.2765 -0.3282 H 0 0 0 0 0 0 -1.3112 -1.8010 0.1065 H 0 0 0 0 0 0 -2.6817 -0.7647 1.7557 H 0 0 0 0 0 0 0.4075 -0.4514 -3.1384 H 0 0 0 0 0 0 3.1818 0.6187 -2.9914 H 0 0 0 0 0 0 2.7089 3.4103 -1.3238 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 M END > ZINC03645553 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 1.42966 > 0.000126688 > 1 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > ZINC03645553-1509 $$$$ ZINC03645555 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.9817 -0.1747 6.7174 C 0 0 0 0 0 0 -2.1281 1.0970 6.6672 C 0 0 0 0 0 0 -2.7989 1.9123 5.5728 C 0 0 0 0 0 0 -2.3936 3.0212 5.2305 O 0 0 0 0 0 0 -3.8529 1.2687 5.0641 N 0 0 0 0 0 0 -4.0299 0.0764 5.6444 C 0 0 0 0 0 0 -4.9088 -0.7427 5.3768 O 0 0 0 0 0 0 -4.6543 1.7706 3.9436 C 0 0 0 0 0 0 -3.9986 1.4158 2.6013 C 0 0 0 0 0 0 -3.8402 -0.0039 2.5737 O 0 0 0 0 0 0 -3.2990 -0.5228 1.3870 C 0 0 2 0 0 0 -3.9442 -0.1771 0.5662 H 0 0 0 0 0 0 -3.2768 -2.0484 1.5128 C 0 0 2 0 0 0 -2.6175 -2.3089 2.3433 H 0 0 0 0 0 0 -2.7569 -2.6631 0.2107 C 0 0 1 0 0 0 -3.4721 -2.4602 -0.5887 H 0 0 0 0 0 0 -1.3995 -2.0533 -0.1644 C 0 0 1 0 0 0 -1.1446 -2.3776 -1.1745 H 0 0 0 0 0 0 -1.4606 -0.5027 -0.1469 C 0 0 1 0 0 0 -2.1244 -0.1682 -0.9465 H 0 0 0 0 0 0 -1.9963 -0.0667 1.1176 O 0 0 0 0 0 0 -0.0929 0.1743 -0.3198 C 0 0 0 0 0 0 -0.2344 1.5665 -0.6005 O 0 0 0 0 0 0 -0.4075 -2.5728 0.7139 O 0 0 0 0 0 0 -2.6350 -4.0746 0.3731 O 0 0 0 0 0 0 -4.5893 -2.5155 1.8038 O 0 0 0 0 0 0 -2.4042 -1.0668 6.4748 H 0 0 0 0 0 0 -3.4602 -0.3125 7.6869 H 0 0 0 0 0 0 -1.0932 0.8869 6.3966 H 0 0 0 0 0 0 -2.1461 1.6440 7.6097 H 0 0 0 0 0 0 -4.7729 2.8525 4.0234 H 0 0 0 0 0 0 -5.6618 1.3531 3.9849 H 0 0 0 0 0 0 -3.0260 1.9000 2.4965 H 0 0 0 0 0 0 -4.6281 1.7383 1.7708 H 0 0 0 0 0 0 0.4557 -0.2939 -1.1378 H 0 0 0 0 0 0 0.5077 0.0403 0.5813 H 0 0 0 0 0 0 0.6278 1.9914 -0.4926 H 0 0 0 0 0 0 -0.6268 -3.5180 0.7997 H 0 0 0 0 0 0 -3.4828 -4.3639 0.7524 H 0 0 0 0 0 0 -4.8760 -2.0281 2.5964 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC03645555 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > -1.52481 > 8.67058e-05 > 1 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 11_S_21_10_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > ZINC03645555-1510 $$$$ ZINC03645680 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 7.4908 -0.8037 -0.7751 C 0 0 0 0 0 0 6.3843 0.2507 -0.8189 C 0 0 0 0 0 0 6.4472 0.9088 -2.0725 O 0 0 0 0 0 0 5.5875 1.9942 -2.2216 C 0 0 1 0 0 0 5.7282 2.7052 -1.4014 H 0 0 0 0 0 0 5.9427 2.6734 -3.5496 C 0 0 0 0 0 0 7.3220 3.3034 -3.5420 C 0 0 0 0 0 0 8.2928 3.0192 -4.4241 C 0 0 0 0 0 0 4.2622 1.5795 -2.3260 O 0 0 0 0 0 0 3.4382 1.8891 -1.2270 C 0 0 2 0 0 0 3.9461 1.5227 -0.3238 H 0 0 0 0 0 0 2.0836 1.2031 -1.4414 C 0 0 2 0 0 0 1.6417 1.5911 -2.3612 H 0 0 0 0 0 0 1.1727 1.4982 -0.2470 C 0 0 1 0 0 0 1.6059 1.0506 0.6499 H 0 0 0 0 0 0 1.0603 3.0132 -0.0527 C 0 0 2 0 0 0 0.5907 3.4508 -0.9356 H 0 0 0 0 0 0 2.4728 3.6219 0.1147 C 0 0 1 0 0 0 2.9558 3.2047 1.0005 H 0 0 0 0 0 0 3.2405 3.2729 -1.0523 O 0 0 0 0 0 0 2.4780 5.1539 0.2229 C 0 0 0 0 0 0 3.8026 5.6582 0.3977 O 0 0 0 0 0 0 0.2227 3.2651 1.0661 O 0 0 0 0 0 0 -0.1145 0.9278 -0.4590 O 0 0 0 0 0 0 2.2933 -0.1967 -1.5813 O 0 0 0 0 0 0 7.3657 -1.5324 -1.5762 H 0 0 0 0 0 0 8.4721 -0.3435 -0.8925 H 0 0 0 0 0 0 7.4826 -1.3415 0.1729 H 0 0 0 0 0 0 6.5176 0.9631 -0.0033 H 0 0 0 0 0 0 5.4141 -0.2306 -0.6925 H 0 0 0 0 0 0 5.8537 1.9429 -4.3546 H 0 0 0 0 0 0 5.2082 3.4574 -3.7372 H 0 0 0 0 0 0 7.5093 4.0287 -2.7631 H 0 0 0 0 0 0 8.1397 2.2980 -5.2139 H 0 0 0 0 0 0 9.2569 3.5033 -4.3669 H 0 0 0 0 0 0 2.0390 5.5960 -0.6722 H 0 0 0 0 0 0 1.8640 5.4684 1.0683 H 0 0 0 0 0 0 3.7649 6.6242 0.4268 H 0 0 0 0 0 0 -0.5528 2.6914 0.9386 H 0 0 0 0 0 0 0.0485 0.0047 -0.7174 H 0 0 0 0 0 0 2.9636 -0.2986 -2.2782 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03645680 > 4_R_9_3_6_5 > 10_R_9_20_12_11 > 12_S_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 14.2384 > 0.000107136 > 1 > 4_R_9_3_6_5 > 10_R_9_20_12_11 > 12_S_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 4_R_9_3_6_5 > 10_R_9_20_12_11 > 12_S_25_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC03645680-1511 $$$$ ZINC03645806 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -1.4474 -4.0781 2.7198 C 0 0 0 0 0 0 -1.8820 -4.1357 1.2490 C 0 0 1 0 0 0 -1.1574 -4.6504 0.6175 H 0 0 0 0 0 0 -3.2031 -4.8695 1.3419 C 0 0 2 0 0 0 -3.8044 -4.7520 0.4390 H 0 0 0 0 0 0 -3.7743 -4.1038 2.5345 C 0 0 1 0 0 0 -4.6196 -4.6120 2.9997 H 0 0 0 0 0 0 -2.6744 -3.9584 3.4425 O 0 0 0 0 0 0 -4.1684 -2.6854 2.0592 C 0 0 1 0 0 0 -4.5395 -2.0991 2.9009 H 0 0 0 0 0 0 -2.9164 -1.9602 1.5043 C 0 0 1 0 0 0 -2.3102 -1.6002 2.3396 H 0 0 0 0 0 0 -2.1358 -2.8281 0.7102 O 0 0 0 0 0 0 -3.3828 -0.8681 0.7768 O 0 0 0 0 0 0 -2.3735 0.0129 0.3982 C 0 0 1 0 0 0 -1.5995 -0.5639 -0.1138 H 0 0 0 0 0 0 -2.9760 1.0338 -0.6019 C 0 0 2 0 0 0 -3.1007 0.5277 -1.5599 H 0 0 0 0 0 0 -2.0033 2.2296 -0.7451 C 0 0 1 0 0 0 -2.3658 2.9407 -1.4883 H 0 0 0 0 0 0 -1.7270 2.8940 0.6070 C 0 0 2 0 0 0 -1.1021 3.7780 0.4650 H 0 0 0 0 0 0 -0.9204 1.7760 1.2285 C 0 0 1 0 0 0 -0.4059 2.0807 2.1403 H 0 0 0 0 0 0 -1.7953 0.6687 1.5040 O 0 0 0 0 0 0 0.0516 1.4705 0.0792 C 0 0 0 0 0 0 -0.7119 1.7275 -1.1063 O 0 0 0 0 0 0 -2.8433 3.2549 1.4097 O 0 0 0 0 0 0 -4.2486 1.4952 -0.1933 O 0 0 0 0 0 0 -5.1862 -2.7095 1.0788 O 0 0 0 0 0 0 -3.0564 -6.2597 1.5918 O 0 0 0 0 0 0 -0.7528 -3.2655 2.9335 H 0 0 0 0 0 0 -0.9669 -5.0129 3.0117 H 0 0 0 0 0 0 0.4533 0.4573 0.1109 H 0 0 0 0 0 0 0.8959 2.1608 0.0997 H 0 0 0 0 0 0 -2.5505 3.3521 2.3050 H 0 0 0 0 0 0 -4.0819 2.0558 0.5623 H 0 0 0 0 0 0 -5.0845 -1.8877 0.6080 H 0 0 0 0 0 0 -2.8332 -6.6868 0.7793 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 29 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 28 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 34 1 0 0 0 26 35 1 0 0 0 28 36 1 0 0 0 29 37 1 0 0 0 30 38 1 0 0 0 31 39 1 0 0 0 M END > ZINC03645806 > 2_S_13_4_1_3 > 4_R_31_6_2_5 > 6_ANR_4_7_8_9 > 9_S_30_11_6_10 > 11_S_14_13_9_12 > 15_S_14_25_17_16 > 17_S_29_15_19_18 > 19_ANR_17_20_21_27 > 21_S_28_19_23_22 > 23_S_25_21_26_24 > 90.0505 > 7.98049e-05 > 1 > 2_S_13_4_1_3 > 4_R_31_6_2_5 > 6_ANR_4_7_8_9 > 9_S_30_11_6_10 > 11_S_14_13_9_12 > 15_S_14_25_17_16 > 17_S_29_15_19_18 > 19_ANR_17_20_21_27 > 21_S_28_19_23_22 > 23_S_25_21_26_24 > 2_S_13_4_1_3 > 4_R_31_6_2_5 > 6_ANR_4_7_8_9 > 9_S_30_11_6_10 > 11_S_14_13_9_12 > 15_S_14_25_17_16 > 17_S_29_15_19_18 > 19_ANR_17_20_21_27 > 21_S_28_19_23_22 > 23_S_25_21_26_24 > ZINC03645806-1512 $$$$ ZINC03646219 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -2.4834 5.6349 0.9862 C 0 0 0 0 0 0 -1.7571 4.9859 -0.1958 C 0 0 1 0 0 0 -1.5783 3.9388 0.0515 H 0 0 0 0 0 0 -2.5725 5.0729 -1.5056 C 0 0 0 0 0 0 -1.7230 4.5598 -2.6740 C 0 0 2 0 0 0 -1.5202 3.4941 -2.5496 H 0 0 0 0 0 0 -0.4169 5.3596 -2.6928 C 0 0 1 0 0 0 -0.6320 6.4258 -2.7865 H 0 0 0 0 0 0 0.3246 5.1447 -1.3600 C 0 0 1 0 0 0 1.2458 5.7245 -1.3695 H 0 0 0 0 0 0 -0.5043 5.6595 -0.3520 O 0 0 0 0 0 0 0.5645 3.7706 -1.2122 O 0 0 0 0 0 0 1.4578 3.3971 -0.1980 C 0 0 1 0 0 0 2.9259 3.6475 -0.6570 C 0 0 1 0 0 0 2.9403 4.3630 -1.4794 H 0 0 0 0 0 0 3.5671 4.2296 0.5923 C 0 0 2 0 0 0 3.8991 3.4362 1.2655 H 0 0 0 0 0 0 2.3965 4.9838 1.2235 C 0 0 1 0 0 0 2.2248 5.9268 0.7016 H 0 0 0 0 0 0 1.3091 4.0978 1.0056 O 0 0 0 0 0 0 2.5022 5.1959 2.7367 C 0 0 0 0 0 0 1.4081 5.9921 3.1315 O 0 0 0 0 0 0 4.6534 5.0570 0.2119 O 0 0 0 0 0 0 3.6671 2.4981 -1.0230 O 0 0 0 0 0 0 1.1694 1.9111 0.1129 C 0 0 0 0 0 0 -0.1384 1.6968 0.6271 O 0 0 0 0 0 0 0.3329 4.9799 -3.8209 O 0 0 0 0 0 0 -2.3784 4.7568 -3.9201 O 0 0 0 0 0 0 -3.4455 5.1560 1.1686 H 0 0 0 0 0 0 -1.8913 5.5451 1.8971 H 0 0 0 0 0 0 -2.6613 6.6957 0.8085 H 0 0 0 0 0 0 -2.8649 6.1084 -1.6862 H 0 0 0 0 0 0 -3.4919 4.4943 -1.4147 H 0 0 0 0 0 0 2.4888 4.2448 3.2710 H 0 0 0 0 0 0 3.4268 5.7119 2.9970 H 0 0 0 0 0 0 0.6381 5.6263 2.7105 H 0 0 0 0 0 0 4.9994 5.4875 0.9800 H 0 0 0 0 0 0 4.5352 2.8093 -1.2412 H 0 0 0 0 0 0 1.9039 1.5512 0.8342 H 0 0 0 0 0 0 1.2961 1.3331 -0.8038 H 0 0 0 0 0 0 -0.2666 0.7677 0.7308 H 0 0 0 0 0 0 -0.3301 4.8492 -4.4894 H 0 0 0 0 0 0 -3.1494 4.2088 -3.9426 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC03646219 > 2_S_11_4_1_3 > 5_R_28_7_4_6 > 7_S_27_9_5_8 > 9_S_12_11_7_10 > 13_S_12_20_14_25 > 14_R_24_13_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 55.7558 > 0.000135318 > 1 > 2_S_11_4_1_3 > 5_R_28_7_4_6 > 7_S_27_9_5_8 > 9_S_12_11_7_10 > 13_S_12_20_14_25 > 14_R_24_13_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 2_S_11_4_1_3 > 5_R_28_7_4_6 > 7_S_27_9_5_8 > 9_S_12_11_7_10 > 13_S_12_20_14_25 > 14_R_24_13_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC03646219-1513 $$$$ ZINC03646320 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -1.4320 -0.4872 0.3227 C 0 0 0 0 0 0 -0.0332 0.1427 0.2358 C 0 0 0 0 0 0 -0.1157 1.9532 0.3366 S 0 0 0 0 0 0 1.6355 2.3341 0.0545 C 0 0 2 0 0 0 2.2104 1.7466 0.7730 H 0 0 0 0 0 0 1.8973 3.8354 0.2746 C 0 0 2 0 0 0 1.3325 4.3998 -0.4707 H 0 0 0 0 0 0 3.3945 4.1271 0.1397 C 0 0 1 0 0 0 3.9337 3.6513 0.9613 H 0 0 0 0 0 0 3.9358 3.6009 -1.1966 C 0 0 1 0 0 0 5.0263 3.6298 -1.1722 H 0 0 0 0 0 0 3.4709 2.1477 -1.4775 C 0 0 1 0 0 0 3.9904 1.4940 -0.7738 H 0 0 0 0 0 0 2.0628 2.0180 -1.2616 O 0 0 0 0 0 0 3.7847 1.6799 -2.9079 C 0 0 0 0 0 0 3.8506 0.2651 -2.9522 O 0 0 0 0 0 0 3.5292 4.5137 -2.1950 O 0 0 0 0 0 0 3.5625 5.5335 0.2145 O 0 0 0 0 0 0 1.4873 4.2495 1.5661 O 0 0 0 0 0 0 -1.3925 -2.0126 0.2260 C 0 0 0 0 0 0 -0.4749 -2.6483 0.7435 O 0 0 0 0 0 0 -2.3953 -2.6084 -0.4328 N 0 0 0 0 0 0 -2.4333 -3.9956 -0.5487 N 0 0 0 0 0 0 -1.9014 -0.2196 1.2694 H 0 0 0 0 0 0 -2.0622 -0.0843 -0.4707 H 0 0 0 0 0 0 0.4472 -0.1350 -0.7042 H 0 0 0 0 0 0 0.6063 -0.2263 1.0391 H 0 0 0 0 0 0 3.0367 2.0575 -3.6068 H 0 0 0 0 0 0 4.7495 2.0735 -3.2306 H 0 0 0 0 0 0 3.8766 -0.0059 -3.8575 H 0 0 0 0 0 0 3.5422 5.3541 -1.7419 H 0 0 0 0 0 0 3.0226 5.7984 0.9526 H 0 0 0 0 0 0 0.6027 3.9246 1.6830 H 0 0 0 0 0 0 -3.1465 -2.0692 -0.8395 H 0 0 0 0 0 0 -1.9287 -4.2709 -1.3896 H 0 0 0 0 0 0 -1.9156 -4.3826 0.2419 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC03646320 > 4_R_3_14_6_5 > 6_S_19_4_8_7 > 8_R_18_6_10_9 > 10_R_17_8_12_11 > 12_S_14_10_15_13 > 16.6425 > 0.000110925 > 1 > 4_R_3_14_6_5 > 6_S_19_4_8_7 > 8_R_18_6_10_9 > 10_R_17_8_12_11 > 12_S_14_10_15_13 > 4_R_3_14_6_5 > 6_S_19_4_8_7 > 8_R_18_6_10_9 > 10_R_17_8_12_11 > 12_S_14_10_15_13 > ZINC03646320-1514 $$$$ ZINC03646662 3D Structure written by MMmdl. 32 31 0 0 1 0 999 V2000 4.3920 1.2281 1.1920 C 0 0 0 0 0 0 3.1918 1.9176 0.8699 O 0 0 0 0 0 0 2.0081 1.1495 1.1060 C 0 0 2 0 0 0 2.2409 0.2274 1.6441 H 0 0 0 0 0 0 1.3409 0.7577 -0.2375 C 0 0 1 0 0 0 0.9611 1.6553 -0.7287 H 0 0 0 0 0 0 2.3226 0.0476 -1.1905 C 0 0 0 0 0 0 1.8046 -0.1479 -2.6188 C 0 0 0 0 0 0 0.5880 -0.1196 -2.8555 O 0 0 0 0 0 0 2.8980 -0.4229 -3.6902 C 0 0 0 0 0 0 4.0167 -0.7794 -3.2489 O 0 0 0 0 0 0 0.2469 -0.1071 0.0261 O 0 0 0 0 0 0 1.1201 2.0315 2.0151 C 0 0 1 0 0 0 0.1165 1.6078 2.0764 H 0 0 0 0 0 0 1.6811 2.2188 3.4444 C 0 0 1 0 0 0 2.6933 2.6243 3.4055 H 0 0 0 0 0 0 0.8010 3.1226 4.3254 C 0 0 0 0 0 0 1.2302 3.0266 5.6814 O 0 0 0 0 0 0 1.7179 1.0092 4.1645 O 0 0 0 0 0 0 1.0530 3.3011 1.3911 O 0 0 0 0 0 0 5.2504 1.8584 0.9603 H 0 0 0 0 0 0 4.4302 0.9855 2.2549 H 0 0 0 0 0 0 4.4939 0.3033 0.6228 H 0 0 0 0 0 0 3.2309 0.6421 -1.2840 H 0 0 0 0 0 0 2.6278 -0.9205 -0.7959 H 0 0 0 0 0 0 -0.1191 -0.3337 -0.8240 H 0 0 0 0 0 0 0.8586 4.1572 3.9830 H 0 0 0 0 0 0 -0.2459 2.8213 4.2563 H 0 0 0 0 0 0 0.7131 3.6291 6.1962 H 0 0 0 0 0 0 1.6833 1.3122 5.0690 H 0 0 0 0 0 0 1.8923 3.3832 0.9491 H 0 0 0 0 0 0 2.5791 -0.2392 -4.8871 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 12 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03646662 > 3_R_2_13_5_4 > 5_R_12_3_7_6 > 13_R_20_3_15_14 > 15_R_19_13_17_16 > 50.7383 > 6.15631e-05 > 1 > 3_R_2_13_5_4 > 5_R_12_3_7_6 > 13_R_20_3_15_14 > 15_R_19_13_17_16 > 3_R_2_13_5_4 > 5_R_12_3_7_6 > 13_R_20_3_15_14 > 15_R_19_13_17_16 > ZINC03646662-1515 $$$$ ZINC03646713 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.9606 2.3603 -0.6762 C 0 0 0 0 0 0 -1.5599 2.7693 0.7429 C 0 0 2 0 0 0 -0.8576 3.6027 0.6732 H 0 0 0 0 0 0 -0.7981 1.5435 1.2535 C 0 0 0 0 0 0 -0.0047 1.0350 0.0436 C 0 0 1 0 0 0 0.1012 -0.0510 0.0749 H 0 0 0 0 0 0 -0.7730 1.5328 -1.2048 C 0 0 1 0 0 0 -0.1274 2.2056 -1.7700 H 0 0 0 0 0 0 -1.1864 0.4531 -2.0978 N 0 0 0 0 0 0 -0.9401 0.2853 -3.4508 C 0 0 0 0 0 0 -1.5856 -0.8883 -3.7604 C 0 0 0 0 0 0 -2.1886 -1.3736 -2.5943 N 0 0 0 0 0 0 -1.9446 -0.5639 -1.6142 N 0 0 0 0 0 0 -1.6791 -1.5949 -5.0769 C 0 0 0 0 0 0 -1.1690 -1.2025 -6.1220 O 0 0 0 0 0 0 -2.3813 -2.7207 -5.0261 N 0 0 0 0 0 0 -0.1839 1.1953 -4.1893 N 0 0 0 0 0 0 1.2888 1.6078 0.0620 O 0 0 0 0 0 0 -2.7475 3.1821 1.6251 C 0 0 0 0 0 0 -2.2743 3.5401 2.9060 O 0 0 0 0 0 0 -2.1701 3.2218 -1.3109 H 0 0 0 0 0 0 -2.8693 1.7583 -0.6397 H 0 0 0 0 0 0 -1.5116 0.7783 1.5627 H 0 0 0 0 0 0 -0.1776 1.7711 2.1213 H 0 0 0 0 0 0 -2.7646 -2.9692 -4.1253 H 0 0 0 0 0 0 -2.5040 -3.2731 -5.8560 H 0 0 0 0 0 0 0.3062 1.9928 -3.8100 H 0 0 0 0 0 0 -0.0050 1.0276 -5.1730 H 0 0 0 0 0 0 1.7320 1.3393 0.8532 H 0 0 0 0 0 0 -3.2685 4.0333 1.1841 H 0 0 0 0 0 0 -3.4704 2.3699 1.7172 H 0 0 0 0 0 0 -3.0017 3.8373 3.4328 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 18 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03646713 > 2_R_19_4_1_3 > 5_S_18_7_4_6 > 7_S_9_5_1_8 > 32.3182 > 0.000138616 > 1 > 2_R_19_4_1_3 > 5_S_18_7_4_6 > 7_S_9_5_1_8 > 2_R_19_4_1_3 > 5_S_18_7_4_6 > 7_S_9_5_1_8 > ZINC03646713-1516 $$$$ ZINC03646715 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -3.2232 -0.5491 -1.6812 C 0 0 0 0 0 0 -4.1859 -0.6921 -2.6347 C 0 0 0 0 0 0 -4.6243 0.5752 -3.0257 N 0 0 0 0 0 0 -3.9691 1.4736 -2.3584 N 0 0 0 0 0 0 -3.1230 0.8212 -1.5229 N 0 0 0 0 0 0 -2.2356 1.5902 -0.6606 C 0 0 1 0 0 0 -2.6193 2.6117 -0.6017 H 0 0 0 0 0 0 -2.1581 1.0547 0.7761 C 0 0 0 0 0 0 -0.8000 1.5470 1.2778 C 0 0 2 0 0 0 -0.8841 2.6144 1.4925 H 0 0 0 0 0 0 0.1109 1.3773 0.0558 C 0 0 0 0 0 0 -0.7792 1.6279 -1.1724 C 0 0 2 0 0 0 -0.5993 0.8597 -1.9271 H 0 0 0 0 0 0 -0.4938 2.8944 -1.7327 O 0 0 0 0 0 0 -0.3052 0.8189 2.5366 C 0 0 0 0 0 0 0.9494 1.3439 2.9141 O 0 0 0 0 0 0 -4.6936 -1.9759 -3.1835 C 0 0 0 0 0 0 -4.2949 -3.0787 -2.8245 O 0 0 0 0 0 0 -5.6270 -1.8162 -4.1081 N 0 0 0 0 0 0 -2.6477 -1.2909 -1.1502 H 0 0 0 0 0 0 -2.9849 1.4114 1.3911 H 0 0 0 0 0 0 -2.1806 -0.0348 0.7925 H 0 0 0 0 0 0 0.4856 0.3533 0.0229 H 0 0 0 0 0 0 0.9826 2.0314 0.1061 H 0 0 0 0 0 0 0.3993 2.8992 -2.0432 H 0 0 0 0 0 0 -1.0128 0.9558 3.3559 H 0 0 0 0 0 0 -0.2138 -0.2541 2.3613 H 0 0 0 0 0 0 1.2303 0.9300 3.7172 H 0 0 0 0 0 0 -5.8734 -0.8598 -4.3225 H 0 0 0 0 0 0 -6.0446 -2.6140 -4.5523 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 15 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC03646715 > 6_S_5_12_8_7 > 9_R_15_11_8_10 > 12_S_14_6_11_13 > -6.77353 > 0.000109297 > 1 > 6_S_5_12_8_7 > 9_R_15_11_8_10 > 12_S_14_6_11_13 > 6_S_5_12_8_7 > 9_R_15_11_8_10 > 12_S_14_6_11_13 > ZINC03646715-1517 $$$$ ZINC03646852 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -4.1291 1.3891 1.8792 C 0 0 0 0 0 0 -3.0354 1.3195 1.1213 N 0 0 0 0 0 0 -2.0232 2.0895 1.5662 C 0 0 0 0 0 0 -2.0656 2.9046 2.7404 C 0 0 0 0 0 0 -3.2773 2.8488 3.4183 C 0 0 0 0 0 0 -4.3069 2.1023 2.9916 N 0 0 0 0 0 0 -3.4713 3.5534 4.5368 N 0 0 0 0 0 0 -0.9205 3.5713 2.9605 N 0 0 0 0 0 0 -0.1546 3.1758 1.9168 N 0 0 0 0 0 0 0.7959 3.5053 1.7878 H 0 0 0 0 0 0 -0.7585 2.2817 1.0591 C 0 0 0 0 0 0 -0.0707 1.7600 -0.1607 C 0 0 2 0 0 0 -0.2871 2.4152 -1.0066 H 0 0 0 0 0 0 -0.3522 0.2916 -0.5361 C 0 0 2 0 0 0 -0.9898 -0.2299 0.1789 H 0 0 0 0 0 0 1.0354 -0.3534 -0.5972 C 0 0 2 0 0 0 1.2183 -0.8881 0.3369 H 0 0 0 0 0 0 1.9773 0.8527 -0.7061 C 0 0 1 0 0 0 2.0041 1.2196 -1.7344 H 0 0 0 0 0 0 1.3294 1.8234 0.0997 O 0 0 0 0 0 0 3.3988 0.5987 -0.1875 C 0 0 0 0 0 0 4.3850 2.0774 -0.3218 Cl 0 0 0 0 0 0 1.1429 -1.2421 -1.7101 O 0 0 0 0 0 0 -0.9044 0.1941 -1.8310 O 0 0 0 0 0 0 -4.9704 0.7929 1.5568 H 0 0 0 0 0 0 -2.7782 4.2471 4.7768 H 0 0 0 0 0 0 -4.4073 3.6745 4.8865 H 0 0 0 0 0 0 3.3950 0.2966 0.8599 H 0 0 0 0 0 0 3.8962 -0.1794 -0.7660 H 0 0 0 0 0 0 1.9750 -1.6911 -1.6723 H 0 0 0 0 0 0 -0.3588 -0.4791 -2.2372 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 8 2 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 29 1 0 0 0 23 30 1 0 0 0 24 31 1 0 0 0 M END > ZINC03646852 > 12_R_20_14_11_13 > 14_R_24_16_12_15 > 16_R_23_18_14_17 > 18_R_20_21_16_19 > -23.1505 > 0.000126217 > 1 > 12_R_20_14_11_13 > 14_R_24_16_12_15 > 16_R_23_18_14_17 > 18_R_20_21_16_19 > 12_R_20_14_11_13 > 14_R_24_16_12_15 > 16_R_23_18_14_17 > 18_R_20_21_16_19 > ZINC03646852-1518 $$$$ ZINC03646864 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.9354 3.2430 -2.8761 C 0 0 0 0 0 0 -1.0609 2.4006 -3.4285 N 0 0 0 0 0 0 -0.4137 1.5816 -2.5990 C 0 0 0 0 0 0 -0.6503 1.6187 -1.2266 C 0 0 0 0 0 0 -1.5778 2.5359 -0.7526 C 0 0 0 0 0 0 -2.2352 3.3604 -1.5816 N 0 0 0 0 0 0 -1.6390 2.3837 0.6392 N 0 0 0 0 0 0 -0.7670 1.2854 1.1267 C 0 0 0 0 0 0 -0.0379 0.7770 -0.1337 C 0 0 0 0 0 0 -2.6293 3.1045 1.4766 C 0 0 2 0 0 0 -3.6072 2.7744 1.1203 H 0 0 0 0 0 0 -2.4069 4.6217 1.3831 C 0 0 2 0 0 0 -1.4597 4.8573 0.8941 H 0 0 0 0 0 0 -2.3591 5.0366 2.8468 C 0 0 0 0 0 0 -2.9237 3.8261 3.5900 C 0 0 1 0 0 0 -4.0150 3.8464 3.5456 H 0 0 0 0 0 0 -2.4214 2.7543 2.8065 O 0 0 0 0 0 0 -2.4294 3.7072 5.0389 C 0 0 0 0 0 0 -3.2610 2.8214 5.7612 O 0 0 0 0 0 0 -3.4668 5.2561 0.7061 O 0 0 0 0 0 0 0.4581 0.7374 -3.1477 N 0 0 0 0 0 0 -2.4586 3.9039 -3.5508 H 0 0 0 0 0 0 -1.3784 0.5041 1.5797 H 0 0 0 0 0 0 -0.0701 1.6561 1.8790 H 0 0 0 0 0 0 -0.2214 -0.2832 -0.3105 H 0 0 0 0 0 0 1.0371 0.9512 -0.0786 H 0 0 0 0 0 0 -2.9092 5.9541 3.0583 H 0 0 0 0 0 0 -1.3206 5.1965 3.1383 H 0 0 0 0 0 0 -1.3920 3.3712 5.0694 H 0 0 0 0 0 0 -2.4715 4.6806 5.5296 H 0 0 0 0 0 0 -2.8860 2.6766 6.6161 H 0 0 0 0 0 0 -3.4505 4.9278 -0.1866 H 0 0 0 0 0 0 0.9061 0.0157 -2.6088 H 0 0 0 0 0 0 0.5315 0.6932 -4.1518 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03646864 > 10_S_17_7_12_11 > 12_S_20_10_14_13 > 15_R_17_18_14_16 > -92.1474 > 0.00012335 > 1 > 10_S_17_7_12_11 > 12_S_20_10_14_13 > 15_R_17_18_14_16 > 10_S_17_7_12_11 > 12_S_20_10_14_13 > 15_R_17_18_14_16 > ZINC03646864-1519 $$$$ ZINC03646900 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -4.0967 8.3694 -0.0520 C 0 0 0 0 0 0 -3.0391 7.4279 -0.1150 O 0 0 0 0 0 0 -3.3000 6.1396 0.1367 C 0 0 0 0 0 0 -4.4102 5.6968 0.4311 O 0 0 0 0 0 0 -2.0862 5.3211 0.0206 C 0 0 0 0 0 0 -2.1220 3.9866 0.2221 C 0 0 0 0 0 0 -0.9203 3.1854 0.1029 C 0 0 0 0 0 0 -1.1071 1.7197 -0.1932 C 0 0 0 0 0 0 -2.2181 1.2033 -0.3155 O 0 0 0 0 0 0 0.0134 0.9831 -0.3225 N 0 0 0 0 0 0 -0.1029 0.0096 -0.5421 H 0 0 0 0 0 0 1.2759 1.4334 -0.2116 C 0 0 0 0 0 0 2.2412 0.6952 -0.3751 O 0 0 0 0 0 0 1.3936 2.8084 0.1298 N 0 0 0 0 0 0 0.2740 3.6646 0.2496 N 0 0 0 0 0 0 2.7500 3.4678 0.1206 C 0 0 2 0 0 0 3.4939 2.6741 0.2205 H 0 0 0 0 0 0 2.8866 4.5245 1.2260 C 0 0 0 0 0 0 2.6996 5.8196 0.4588 C 0 0 2 0 0 0 1.6379 6.0466 0.3530 H 0 0 0 0 0 0 3.3049 5.4668 -0.9055 C 0 0 1 0 0 0 4.3949 5.4895 -0.8430 H 0 0 0 0 0 0 2.8740 4.1222 -1.1049 O 0 0 0 0 0 0 2.7948 6.3509 -2.0549 C 0 0 0 0 0 0 3.6083 6.1943 -3.2037 O 0 0 0 0 0 0 3.3636 6.8886 1.1061 O 0 0 0 0 0 0 -4.8785 8.1240 -0.7721 H 0 0 0 0 0 0 -4.5379 8.3920 0.9453 H 0 0 0 0 0 0 -3.7220 9.3666 -0.2820 H 0 0 0 0 0 0 -1.1677 5.8322 -0.2324 H 0 0 0 0 0 0 -3.0545 3.4930 0.4640 H 0 0 0 0 0 0 2.1798 4.3729 2.0422 H 0 0 0 0 0 0 3.8996 4.4562 1.6259 H 0 0 0 0 0 0 1.7549 6.1198 -2.2883 H 0 0 0 0 0 0 2.8358 7.3989 -1.7547 H 0 0 0 0 0 0 3.2536 6.7173 -3.9057 H 0 0 0 0 0 0 2.9666 7.0313 1.9522 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 M END > ZINC03646900 > 16_S_23_14_18_17 > 19_R_26_21_18_20 > 21_S_23_19_24_22 > 28.7809 > 0.000106755 > 1 > 16_S_23_14_18_17 > 19_R_26_21_18_20 > 21_S_23_19_24_22 > 16_S_23_14_18_17 > 19_R_26_21_18_20 > 21_S_23_19_24_22 > ZINC03646900-1520 $$$$ ZINC03646903 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.2641 -3.0352 -1.0142 C 0 0 0 0 0 0 2.1308 -4.4427 -0.4648 C 0 0 2 0 0 0 1.0882 -4.7646 -0.4513 H 0 0 0 0 0 0 2.7318 -4.3488 0.9586 C 0 0 1 0 0 0 3.5123 -5.1002 1.0939 H 0 0 0 0 0 0 3.2945 -3.0411 1.0681 O 0 0 0 0 0 0 3.4574 -2.5180 -0.2065 C 0 0 2 0 0 0 4.4087 -2.8425 -0.6365 H 0 0 0 0 0 0 3.5200 -1.0163 -0.0869 N 0 0 0 0 0 0 4.7608 -0.3899 0.1942 C 0 0 0 0 0 0 5.8267 -0.9991 0.2341 O 0 0 0 0 0 0 4.6953 0.9371 0.4000 N 0 0 0 0 0 0 5.5562 1.4150 0.5904 H 0 0 0 0 0 0 3.5760 1.6898 0.3948 C 0 0 0 0 0 0 3.6524 2.9012 0.6087 O 0 0 0 0 0 0 2.2777 0.9672 0.1257 C 0 0 0 0 0 0 2.2959 -0.3133 -0.0760 N 0 0 0 0 0 0 1.0682 1.7629 0.1131 C 0 0 0 0 0 0 -0.1023 1.2558 -0.3313 C 0 0 0 0 0 0 -1.4271 2.0405 -0.3810 C 0 0 0 0 0 0 -1.3314 3.2523 -0.6681 O 0 0 0 0 0 0 1.6810 -4.4594 2.0726 C 0 0 0 0 0 0 2.3524 -4.4974 3.3144 O 0 0 0 0 0 0 2.8750 -5.3395 -1.2724 O 0 0 0 0 0 0 1.3548 -2.4861 -0.7693 H 0 0 0 0 0 0 2.4438 -2.9645 -2.0870 H 0 0 0 0 0 0 1.0935 2.7894 0.4533 H 0 0 0 0 0 0 -0.1666 0.2385 -0.6840 H 0 0 0 0 0 0 0.9890 -3.6160 2.0419 H 0 0 0 0 0 0 1.0953 -5.3726 1.9623 H 0 0 0 0 0 0 2.9424 -3.7547 3.3173 H 0 0 0 0 0 0 2.4680 -5.3863 -2.1246 H 0 0 0 0 0 0 -2.4490 1.3789 -0.1067 O 0 5 0 0 0 0 1 7 1 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03646903 > 2_R_24_4_1_3 > 4_S_6_2_22_5 > 7_S_6_9_1_8 > 25.9646 > 0.000111479 > 1 > 2_R_24_4_1_3 > 4_S_6_2_22_5 > 7_S_6_9_1_8 > 2_R_24_4_1_3 > 4_S_6_2_22_5 > 7_S_6_9_1_8 > ZINC03646903-1521 $$$$ ZINC03646905 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.5638 1.2305 0.2292 C 0 0 0 0 0 0 0.8377 -0.1096 0.1719 C 0 0 0 0 0 0 2.1733 -0.3378 -0.0300 O 0 0 0 0 0 0 2.7779 0.8819 -0.1048 C 0 0 0 0 0 0 1.8299 1.8533 0.0485 C 0 0 0 0 0 0 2.1047 3.3108 0.0255 C 0 0 0 0 0 0 1.0770 4.3988 0.2195 C 0 0 0 0 0 0 -0.1164 4.1578 0.3953 O 0 0 0 0 0 0 1.5143 5.6721 0.1948 N 0 0 0 0 0 0 0.8314 6.3933 0.3455 H 0 0 0 0 0 0 2.7831 6.0717 0.0119 C 0 0 0 0 0 0 3.0972 7.2576 0.0301 O 0 0 0 0 0 0 3.7075 5.0223 -0.2263 N 0 0 0 0 0 0 3.3387 3.6581 -0.1765 N 0 0 0 0 0 0 5.1839 5.3292 -0.2887 C 0 0 2 0 0 0 5.2783 6.3848 -0.5530 H 0 0 0 0 0 0 5.9235 4.4223 -1.2822 C 0 0 0 0 0 0 6.5700 3.4022 -0.3650 C 0 0 2 0 0 0 5.8639 2.6053 -0.1286 H 0 0 0 0 0 0 6.8583 4.2419 0.8855 C 0 0 1 0 0 0 7.7411 4.8624 0.7176 H 0 0 0 0 0 0 5.7079 5.0790 0.9798 O 0 0 0 0 0 0 6.9989 3.4095 2.1702 C 0 0 0 0 0 0 7.5809 4.1818 3.2052 O 0 0 0 0 0 0 7.7355 2.8598 -0.9573 O 0 0 0 0 0 0 -0.4083 1.6785 0.3798 H 0 0 0 0 0 0 0.2294 -0.9998 0.2518 H 0 0 0 0 0 0 3.8465 0.8759 -0.2635 H 0 0 0 0 0 0 5.2617 4.0011 -2.0394 H 0 0 0 0 0 0 6.6822 5.0275 -1.7810 H 0 0 0 0 0 0 6.0307 3.0174 2.4836 H 0 0 0 0 0 0 7.6507 2.5551 1.9822 H 0 0 0 0 0 0 7.6027 3.6675 3.9970 H 0 0 0 0 0 0 7.4959 2.4057 -1.7510 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 M END > ZINC03646905 > 15_S_22_13_17_16 > 18_R_25_20_17_19 > 20_S_22_18_23_21 > 49.1456 > 0.000126809 > 1 > 15_S_22_13_17_16 > 18_R_25_20_17_19 > 20_S_22_18_23_21 > 15_S_22_13_17_16 > 18_R_25_20_17_19 > 20_S_22_18_23_21 > ZINC03646905-1522 $$$$ ZINC03646944 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.7202 0.9620 -3.8324 C 0 0 0 0 0 0 -1.6498 0.7954 -2.8389 C 0 0 0 0 0 0 -0.7625 0.6451 -2.0134 C 0 0 0 0 0 0 0.2943 0.5129 -1.0593 C 0 0 0 0 0 0 1.2692 1.4473 -0.9315 C 0 0 0 0 0 0 2.3083 1.3454 -0.0109 N 0 0 0 0 0 0 2.3473 0.2186 0.8466 C 0 0 0 0 0 0 3.2088 0.0470 1.7052 O 0 0 0 0 0 0 1.3459 -0.7296 0.7011 N 0 0 0 0 0 0 1.3813 -1.5280 1.3133 H 0 0 0 0 0 0 0.2943 -0.6773 -0.2060 C 0 0 0 0 0 0 -0.5246 -1.5951 -0.2200 O 0 0 0 0 0 0 3.3559 2.3479 0.1574 C 0 0 2 0 0 0 4.2671 1.7809 0.3634 H 0 0 0 0 0 0 3.0892 3.2979 1.3419 C 0 0 0 0 0 0 2.1189 4.4246 0.9582 C 0 0 2 0 0 0 1.1246 4.0047 0.7983 H 0 0 0 0 0 0 2.5952 5.1398 -0.3326 C 0 0 1 0 0 0 3.5616 5.6164 -0.1540 H 0 0 0 0 0 0 2.7108 4.1601 -1.3608 O 0 0 0 0 0 0 3.6957 3.1626 -1.1115 C 0 0 0 0 0 0 1.5858 6.1792 -0.8595 C 0 0 0 0 0 0 2.2190 7.0676 -1.7617 O 0 0 0 0 0 0 2.0686 5.3137 2.0588 O 0 0 0 0 0 0 -2.3061 1.3559 -4.7606 H 0 0 0 0 0 0 -3.1901 -0.0013 -4.0317 H 0 0 0 0 0 0 -3.4725 1.6539 -3.4536 H 0 0 0 0 0 0 1.2159 2.3038 -1.5844 H 0 0 0 0 0 0 2.7256 2.7549 2.2149 H 0 0 0 0 0 0 4.0391 3.7422 1.6435 H 0 0 0 0 0 0 4.6681 3.6460 -1.0015 H 0 0 0 0 0 0 3.7775 2.5080 -1.9801 H 0 0 0 0 0 0 0.7393 5.6862 -1.3395 H 0 0 0 0 0 0 1.1867 6.7776 -0.0406 H 0 0 0 0 0 0 1.5618 7.5756 -2.2123 H 0 0 0 0 0 0 1.4686 6.0188 1.8716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 3 0 0 0 3 4 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC03646944 > 13_R_6_21_15_14 > 16_R_24_18_15_17 > 18_S_20_16_22_19 > -1.87419 > 8.55489e-05 > 1 > 13_R_6_21_15_14 > 16_R_24_18_15_17 > 18_S_20_16_22_19 > 13_R_6_21_15_14 > 16_R_24_18_15_17 > 18_S_20_16_22_19 > ZINC03646944-1523 $$$$ ZINC03646945 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -3.1437 3.9184 -3.6704 C 0 0 0 0 0 0 -1.9640 3.6011 -3.6907 C 0 0 0 0 0 0 -0.5872 3.2110 -3.6610 C 0 0 0 0 0 0 -0.0490 2.5614 -2.5986 C 0 0 0 0 0 0 1.2849 2.1678 -2.5387 N 0 0 0 0 0 0 2.1245 2.4450 -3.6452 C 0 0 0 0 0 0 3.3082 2.1210 -3.6986 O 0 0 0 0 0 0 1.5618 3.1126 -4.7224 N 0 0 0 0 0 0 2.1650 3.3071 -5.5045 H 0 0 0 0 0 0 0.2410 3.5324 -4.8266 C 0 0 0 0 0 0 -0.1170 4.1148 -5.8494 O 0 0 0 0 0 0 1.8788 1.4509 -1.4143 C 0 0 2 0 0 0 2.8883 1.8571 -1.3145 H 0 0 0 0 0 0 1.9814 -0.0675 -1.6607 C 0 0 0 0 0 0 0.6522 -0.7797 -1.3715 C 0 0 2 0 0 0 -0.0818 -0.4927 -2.1261 H 0 0 0 0 0 0 0.1252 -0.4017 0.0370 C 0 0 1 0 0 0 0.8289 -0.7465 0.7979 H 0 0 0 0 0 0 -0.0051 1.0163 0.0920 O 0 0 0 0 0 0 1.2236 1.7234 -0.0411 C 0 0 0 0 0 0 -1.2814 -0.9606 0.3299 C 0 0 0 0 0 0 -1.5374 -0.9472 1.7222 O 0 0 0 0 0 0 0.9005 -2.1694 -1.4795 O 0 0 0 0 0 0 -4.1716 4.2055 -3.6663 H 0 0 0 0 0 0 -0.7065 2.3487 -1.7709 H 0 0 0 0 0 0 2.7463 -0.4704 -0.9950 H 0 0 0 0 0 0 2.3245 -0.2852 -2.6728 H 0 0 0 0 0 0 1.0449 2.7905 0.0964 H 0 0 0 0 0 0 1.8944 1.4204 0.7647 H 0 0 0 0 0 0 -2.0422 -0.3894 -0.2040 H 0 0 0 0 0 0 -1.3621 -1.9945 -0.0053 H 0 0 0 0 0 0 -2.4555 -1.1135 1.8721 H 0 0 0 0 0 0 0.1005 -2.6484 -1.3282 H 0 0 0 0 0 0 1 2 3 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC03646945 > 12_R_5_20_14_13 > 15_R_23_17_14_16 > 17_S_19_15_21_18 > 3.1712 > 5.43262e-05 > 1 > 12_R_5_20_14_13 > 15_R_23_17_14_16 > 17_S_19_15_21_18 > 12_R_5_20_14_13 > 15_R_23_17_14_16 > 17_S_19_15_21_18 > ZINC03646945-1524 $$$$ ZINC03646948 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.4342 -4.7536 2.0864 C 0 0 0 0 0 0 2.2365 -3.4251 1.9878 C 0 0 0 0 0 0 1.1091 -2.6276 2.4851 C 0 0 0 0 0 0 1.0693 -1.2965 2.2098 C 0 0 0 0 0 0 0.0634 -0.4324 2.6301 N 0 0 0 0 0 0 -1.0045 -0.9593 3.3903 C 0 0 0 0 0 0 -1.9518 -0.2882 3.7923 O 0 0 0 0 0 0 -0.9650 -2.3105 3.6829 N 0 0 0 0 0 0 -1.7251 -2.6809 4.2289 H 0 0 0 0 0 0 0.0204 -3.2077 3.2929 C 0 0 0 0 0 0 -0.1028 -4.3766 3.6499 O 0 0 0 0 0 0 0.0160 0.9922 2.3124 C 0 0 2 0 0 0 -0.3715 1.4745 3.2133 H 0 0 0 0 0 0 -0.9300 1.3127 1.1378 C 0 0 0 0 0 0 -0.2527 1.0694 -0.2185 C 0 0 2 0 0 0 -0.0997 -0.0020 -0.3571 H 0 0 0 0 0 0 1.1116 1.8033 -0.2867 C 0 0 1 0 0 0 0.9538 2.8814 -0.2109 H 0 0 0 0 0 0 1.9117 1.3442 0.7995 O 0 0 0 0 0 0 1.3902 1.6629 2.0858 C 0 0 0 0 0 0 1.9134 1.4788 -1.5629 C 0 0 0 0 0 0 2.9258 2.4467 -1.7686 O 0 0 0 0 0 0 -1.1464 1.5366 -1.2123 O 0 0 0 0 0 0 3.3246 -5.2018 1.6700 H 0 0 0 0 0 0 1.7412 -5.4262 2.5684 H 0 0 0 0 0 0 3.0206 -2.8864 1.4758 H 0 0 0 0 0 0 1.8800 -0.9015 1.6210 H 0 0 0 0 0 0 -1.2120 2.3647 1.2041 H 0 0 0 0 0 0 -1.8619 0.7510 1.2107 H 0 0 0 0 0 0 2.1015 1.3546 2.8529 H 0 0 0 0 0 0 1.3005 2.7473 2.1718 H 0 0 0 0 0 0 2.3468 0.4795 -1.5030 H 0 0 0 0 0 0 1.2648 1.4959 -2.4387 H 0 0 0 0 0 0 3.5070 2.1503 -2.4523 H 0 0 0 0 0 0 -0.7831 1.3745 -2.0690 H 0 0 0 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC03646948 > 12_R_5_20_14_13 > 15_R_23_17_14_16 > 17_S_19_15_21_18 > 8.63849 > 0.000116436 > 1 > 12_R_5_20_14_13 > 15_R_23_17_14_16 > 17_S_19_15_21_18 > 12_R_5_20_14_13 > 15_R_23_17_14_16 > 17_S_19_15_21_18 > ZINC03646948-1525 $$$$ ZINC03646969 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.4633 0.2182 -5.9126 C 0 0 0 0 0 0 1.2271 -0.1684 -5.0887 C 0 0 0 0 0 0 1.4753 -1.3677 -4.1850 C 0 0 0 0 0 0 1.8156 -1.2660 -2.8824 C 0 0 0 0 0 0 2.0054 -2.3808 -2.0804 N 0 0 0 0 0 0 1.7983 -3.6694 -2.5988 C 0 0 0 0 0 0 1.8864 -4.6664 -1.8840 O 0 0 0 0 0 0 1.4692 -3.7671 -3.9235 N 0 0 0 0 0 0 1.3012 -2.7153 -4.6973 C 0 0 0 0 0 0 0.9594 -2.9508 -5.9710 N 0 0 0 0 0 0 2.2677 -2.2304 -0.6098 C 0 0 2 0 0 0 2.8726 -3.0895 -0.3154 H 0 0 0 0 0 0 0.9249 -2.1144 0.1413 C 0 0 2 0 0 0 0.0910 -2.3572 -0.5201 H 0 0 0 0 0 0 0.8809 -0.6527 0.5423 C 0 0 1 0 0 0 0.3620 -0.4675 1.4831 H 0 0 0 0 0 0 2.3725 -0.2847 0.6092 C 0 0 1 0 0 0 2.7711 -0.6363 1.5622 H 0 0 0 0 0 0 3.0003 -1.0603 -0.4028 O 0 0 0 0 0 0 2.7268 1.2006 0.4384 C 0 0 0 0 0 0 2.0512 1.7140 -0.6825 O 0 0 0 0 0 0 0.3755 1.6754 -0.6714 P 0 0 0 0 0 0 -0.1198 2.0586 -2.0066 O 0 0 0 0 0 0 0.1919 0.0236 -0.4881 O 0 0 0 0 0 0 0.8509 -2.9912 1.2510 O 0 0 0 0 0 0 3.2995 0.4698 -5.2588 H 0 0 0 0 0 0 2.7809 -0.5949 -6.5652 H 0 0 0 0 0 0 2.2572 1.0903 -6.5335 H 0 0 0 0 0 0 0.3726 -0.3610 -5.7364 H 0 0 0 0 0 0 0.9303 0.6756 -4.4613 H 0 0 0 0 0 0 1.9246 -0.2750 -2.4661 H 0 0 0 0 0 0 0.7971 -2.1760 -6.5934 H 0 0 0 0 0 0 0.8219 -3.9064 -6.2558 H 0 0 0 0 0 0 2.4103 1.7654 1.3164 H 0 0 0 0 0 0 3.7999 1.3410 0.3226 H 0 0 0 0 0 0 0.8192 -3.8665 0.8912 H 0 0 0 0 0 0 -0.0995 2.3345 0.5599 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 22 37 1 0 0 0 25 36 1 0 0 0 M CHG 1 37 -1 M END > ZINC03646969 > 11_S_19_5_13_12 > 13_S_25_11_15_14 > 15_R_24_13_17_16 > 17_S_19_15_20_18 > -103.761 > 0.000115075 > 1 > 11_S_19_5_13_12 > 13_S_25_11_15_14 > 15_R_24_13_17_16 > 17_S_19_15_20_18 > 11_S_19_5_13_12 > 13_S_25_11_15_14 > 15_R_24_13_17_16 > 17_S_19_15_20_18 > ZINC03646969-1526 $$$$ ZINC03647771 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.4947 8.0546 -4.7095 C 0 0 0 0 0 0 1.1539 7.4392 -3.4705 C 0 0 0 0 0 0 0.3318 6.2828 -2.8849 C 0 0 0 0 0 0 0.9897 5.7247 -1.7128 N 0 0 0 0 0 0 0.5105 4.6890 -1.0162 C 0 0 0 0 0 0 -0.5372 4.1156 -1.3046 O 0 0 0 0 0 0 1.3253 4.2268 0.1845 C 0 0 0 0 0 0 1.9962 2.9770 -0.1385 N 0 0 0 0 0 0 1.3869 1.6804 0.0333 C 0 0 2 0 0 0 1.5057 1.3792 1.0823 H 0 0 0 0 0 0 2.2674 0.9236 -0.9068 C 0 0 2 0 0 0 2.1410 1.2199 -1.9574 H 0 0 0 0 0 0 1.6568 -0.3709 -0.7207 N 0 0 0 0 0 0 0.3264 -0.1410 -0.6952 C 0 0 0 0 0 0 -0.5428 -0.9793 -0.8807 O 0 0 0 0 0 0 0.1296 1.1690 -0.4483 N 0 0 0 0 0 0 3.5295 1.4421 -0.4368 N 0 0 0 0 0 0 3.3275 2.7598 -0.2258 C 0 0 0 0 0 0 4.2055 3.6100 -0.1373 O 0 0 0 0 0 0 1.0971 8.8724 -5.1060 H 0 0 0 0 0 0 0.3765 7.3154 -5.5025 H 0 0 0 0 0 0 -0.4926 8.4540 -4.4746 H 0 0 0 0 0 0 1.2890 8.2160 -2.7164 H 0 0 0 0 0 0 2.1514 7.0860 -3.7365 H 0 0 0 0 0 0 0.1980 5.4972 -3.6313 H 0 0 0 0 0 0 -0.6659 6.6284 -2.6069 H 0 0 0 0 0 0 1.8694 6.1266 -1.4254 H 0 0 0 0 0 0 0.6547 4.0716 1.0300 H 0 0 0 0 0 0 2.0428 4.9920 0.4859 H 0 0 0 0 0 0 2.0439 -1.2564 -1.0070 H 0 0 0 0 0 0 -0.7653 1.6344 -0.3899 H 0 0 0 0 0 0 4.4371 1.0549 -0.6402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 M END > ZINC03647771 > 9_R_8_16_11_10 > 11_R_17_13_9_12 > 24.7056 > 9.57818e-05 > 1 > 9_R_8_16_11_10 > 11_R_17_13_9_12 > 9_R_8_16_11_10 > 11_R_17_13_9_12 > ZINC03647771-1527 $$$$ ZINC03647966 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 6.0828 1.2966 -0.2452 C 0 0 0 0 0 0 4.8094 0.7788 0.1070 O 0 0 0 0 0 0 3.7003 1.5959 -0.0087 C 0 0 0 0 0 0 3.8232 2.9996 -0.1617 C 0 0 0 0 0 0 2.6857 3.8150 -0.2527 C 0 0 0 0 0 0 1.4076 3.2445 -0.1797 C 0 0 0 0 0 0 1.2476 1.8506 -0.0082 C 0 0 0 0 0 0 2.4032 1.0076 0.0653 C 0 0 0 0 0 0 2.2823 -0.4997 0.1761 C 0 0 0 0 0 0 2.9360 -1.2631 -0.5295 O 0 0 0 0 0 0 1.4377 -0.9796 1.0850 N 0 0 0 0 0 0 -0.0632 1.2964 0.0530 N 0 0 0 0 0 0 -1.1670 1.7708 0.6524 C 0 0 0 0 0 0 -1.3459 2.9522 0.9658 O 0 0 0 0 0 0 -2.1864 0.6778 0.8799 C 0 0 0 0 0 0 -1.8468 -0.6241 0.8038 N 0 5 0 0 0 0 -2.9914 -1.2490 1.1103 N 0 0 0 0 0 0 -3.9503 -0.3443 1.3660 N 0 0 0 0 0 0 -3.4583 0.8994 1.2357 N 0 0 0 0 0 0 6.8102 0.4851 -0.2433 H 0 0 0 0 0 0 6.0765 1.7309 -1.2459 H 0 0 0 0 0 0 6.4210 2.0428 0.4745 H 0 0 0 0 0 0 4.7866 3.4819 -0.2075 H 0 0 0 0 0 0 2.7895 4.8827 -0.3749 H 0 0 0 0 0 0 0.5476 3.8938 -0.2616 H 0 0 0 0 0 0 0.8536 -0.3615 1.6295 H 0 0 0 0 0 0 1.2835 -1.9736 1.1199 H 0 0 0 0 0 0 -0.1840 0.3002 -0.1049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 M CHG 1 16 -1 M END > ZINC03647966 > 32.9234 > 9.50118e-05 > 1 > ZINC03647966-1528 $$$$ ZINC03648517 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.6293 0.7726 0.0788 C 0 0 0 0 0 0 3.5498 1.6962 0.1372 O 0 0 0 0 0 0 2.2683 1.1925 0.0450 C 0 0 0 0 0 0 1.1401 2.0421 0.0843 C 0 0 0 0 0 0 -0.1148 1.3847 -0.0196 C 0 0 0 0 0 0 -0.3222 0.0432 -0.1476 N 0 0 0 0 0 0 0.8324 -0.6059 -0.1739 C 0 0 0 0 0 0 2.0724 -0.1447 -0.0848 N 0 0 0 0 0 0 0.7298 -1.9506 -0.3092 N 0 0 0 0 0 0 -1.0637 2.4013 0.0419 N 0 0 0 0 0 0 -0.3394 3.5337 0.1732 C 0 0 0 0 0 0 0.9860 3.4142 0.2071 N 0 0 0 0 0 0 -2.4521 2.1873 -0.0283 C 0 0 0 0 0 0 -3.3153 3.2133 0.0346 C 0 0 0 0 0 0 -3.5326 4.6710 0.1556 C 0 0 0 0 0 0 -4.7263 3.6461 0.0230 C 0 0 0 0 0 0 -5.4744 3.5151 -1.2958 C 0 0 0 0 0 0 -5.7242 2.1540 -1.5889 O 0 0 0 0 0 0 -5.6017 3.2896 1.2222 C 0 0 0 0 0 0 -4.9503 3.5092 2.4612 O 0 0 0 0 0 0 4.5843 0.0563 0.9004 H 0 0 0 0 0 0 4.6365 0.2291 -0.8671 H 0 0 0 0 0 0 5.5727 1.3120 0.1594 H 0 0 0 0 0 0 -0.1774 -2.3714 -0.1926 H 0 0 0 0 0 0 1.5550 -2.5050 -0.1487 H 0 0 0 0 0 0 -0.8036 4.5068 0.2489 H 0 0 0 0 0 0 -2.7408 1.1500 -0.1378 H 0 0 0 0 0 0 -3.4091 5.1647 1.1175 H 0 0 0 0 0 0 -3.3466 5.3200 -0.6973 H 0 0 0 0 0 0 -6.4126 4.0701 -1.2469 H 0 0 0 0 0 0 -4.8813 3.9508 -2.1013 H 0 0 0 0 0 0 -6.1537 2.0917 -2.4303 H 0 0 0 0 0 0 -6.5099 3.8929 1.1960 H 0 0 0 0 0 0 -5.9076 2.2444 1.1511 H 0 0 0 0 0 0 -4.2267 2.9041 2.5297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03648517 > -38.9289 > 5.89556e-05 > 1 > ZINC03648517-1529 $$$$ ZINC03648520 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.1668 1.0820 0.2983 C 0 0 0 0 0 0 -1.2132 1.8578 0.3407 N 0 0 0 0 0 0 -0.6960 3.1455 0.1944 C 0 0 0 0 0 0 -1.3607 4.4198 0.1646 C 0 0 0 0 0 0 -2.5590 4.6770 0.2618 O 0 0 0 0 0 0 -0.4742 5.4830 -0.0012 N 0 0 0 0 0 0 -0.9321 6.3777 -0.0214 H 0 0 0 0 0 0 0.8990 5.3390 -0.1265 C 0 0 0 0 0 0 1.5163 4.1781 -0.1028 N 0 0 0 0 0 0 0.6798 3.1019 0.0617 C 0 0 0 0 0 0 1.0140 1.7609 0.1258 N 0 0 0 0 0 0 2.3604 1.3530 0.0198 C 0 0 0 0 0 0 2.6698 0.0472 0.0154 C 0 0 0 0 0 0 2.2079 -1.3558 0.0753 C 0 0 0 0 0 0 3.7352 -0.9712 -0.0506 C 0 0 0 0 0 0 4.4501 -1.1355 -1.3841 C 0 0 0 0 0 0 5.3741 -0.0856 -1.5967 O 0 0 0 0 0 0 4.6885 -1.0653 1.1378 C 0 0 0 0 0 0 4.0094 -1.2204 2.3726 O 0 0 0 0 0 0 1.6468 6.4326 -0.2804 N 0 0 0 0 0 0 -0.2356 0.0078 0.3951 H 0 0 0 0 0 0 3.0968 2.1392 -0.0566 H 0 0 0 0 0 0 1.8750 -1.7771 1.0214 H 0 0 0 0 0 0 1.7422 -1.8099 -0.7961 H 0 0 0 0 0 0 4.9630 -2.0980 -1.4106 H 0 0 0 0 0 0 3.7189 -1.1367 -2.1941 H 0 0 0 0 0 0 5.7231 -0.1534 -2.4738 H 0 0 0 0 0 0 5.3617 -1.9120 0.9979 H 0 0 0 0 0 0 5.3049 -0.1652 1.1692 H 0 0 0 0 0 0 4.6400 -1.1651 3.0754 H 0 0 0 0 0 0 2.6443 6.2970 -0.3667 H 0 0 0 0 0 0 1.2639 7.3638 -0.3063 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03648520 > 13.5136 > 7.59432e-05 > 1 > ZINC03648520-1530 $$$$ ZINC03648524 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.9153 -3.6408 0.2629 C 0 0 0 0 0 0 1.3564 -2.4107 0.2727 C 0 0 0 0 0 0 0.0429 -2.1855 -0.1155 N 0 0 0 0 0 0 -0.7469 -3.2745 -0.5647 C 0 0 0 0 0 0 -1.9048 -3.1422 -0.9549 O 0 0 0 0 0 0 -0.1612 -4.5124 -0.5645 N 0 0 0 0 0 0 1.0770 -4.7266 -0.1855 C 0 0 0 0 0 0 1.5267 -5.9849 -0.2329 N 0 0 0 0 0 0 -0.5362 -0.8879 -0.1489 C 0 0 0 0 0 0 0.1430 0.2710 -0.1151 C 0 0 0 0 0 0 1.4475 0.9713 -0.0998 C 0 0 0 0 0 0 0.0738 1.7453 -0.0815 C 0 0 0 0 0 0 -0.4154 2.4462 -1.3406 C 0 0 0 0 0 0 -1.8167 2.3124 -1.4707 O 0 0 0 0 0 0 -0.4271 2.4212 1.1927 C 0 0 0 0 0 0 0.0535 1.7940 2.3697 O 0 0 0 0 0 0 2.9389 -3.7665 0.5838 H 0 0 0 0 0 0 1.9691 -1.5932 0.6180 H 0 0 0 0 0 0 0.8839 -6.6933 -0.5568 H 0 0 0 0 0 0 2.4632 -6.2285 0.0463 H 0 0 0 0 0 0 -1.6166 -0.8874 -0.1169 H 0 0 0 0 0 0 2.0367 1.0358 -1.0116 H 0 0 0 0 0 0 2.0412 1.0049 0.8113 H 0 0 0 0 0 0 -0.1389 3.5010 -1.3090 H 0 0 0 0 0 0 0.0672 2.0087 -2.2160 H 0 0 0 0 0 0 -2.0845 2.6310 -2.3207 H 0 0 0 0 0 0 -0.1058 3.4633 1.1940 H 0 0 0 0 0 0 -1.5185 2.4206 1.2026 H 0 0 0 0 0 0 -0.3850 0.9601 2.4572 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 19 1 0 0 0 8 20 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 M END > ZINC03648524 > 19.1766 > 9.25269e-05 > 1 > ZINC03648524-1531 $$$$ ZINC03648551 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.8682 -0.5048 -0.1860 C 0 0 0 0 0 0 -4.8972 0.3398 -0.0544 N 0 0 0 0 0 0 -4.6554 1.6555 0.1138 C 0 0 0 0 0 0 -3.3166 2.1118 0.1465 C 0 0 0 0 0 0 -2.3272 1.1028 -0.0065 C 0 0 0 0 0 0 -2.5604 -0.2316 -0.1764 N 0 0 0 0 0 0 -1.1157 1.7749 0.0567 N 0 0 0 0 0 0 -1.4502 3.1031 0.2410 C 0 0 0 0 0 0 -2.7300 3.3606 0.2995 N 0 0 0 0 0 0 0.1439 1.1534 -0.0516 C 0 0 0 0 0 0 1.2789 1.8678 0.0108 C 0 0 0 0 0 0 1.9359 3.1858 0.1587 C 0 0 0 0 0 0 2.7545 1.8485 -0.0173 C 0 0 0 0 0 0 3.4908 1.2112 1.1585 C 0 0 0 0 0 0 2.9313 1.5649 2.4116 O 0 0 0 0 0 0 3.4178 1.5374 -1.3512 C 0 0 0 0 0 0 3.2648 0.1692 -1.6731 O 0 0 0 0 0 0 -5.7028 2.4735 0.2434 N 0 0 0 0 0 0 -4.1299 -1.5461 -0.3174 H 0 0 0 0 0 0 -0.7167 3.8910 0.3341 H 0 0 0 0 0 0 0.1169 0.0813 -0.1808 H 0 0 0 0 0 0 1.9492 3.8822 -0.6767 H 0 0 0 0 0 0 1.9823 3.6673 1.1334 H 0 0 0 0 0 0 3.4823 0.1253 1.0492 H 0 0 0 0 0 0 4.5342 1.5281 1.1417 H 0 0 0 0 0 0 2.0893 1.1408 2.4926 H 0 0 0 0 0 0 2.9646 2.1417 -2.1386 H 0 0 0 0 0 0 4.4761 1.7994 -1.3090 H 0 0 0 0 0 0 3.6279 0.0081 -2.5322 H 0 0 0 0 0 0 -5.5277 3.4590 0.3725 H 0 0 0 0 0 0 -6.6352 2.0951 0.2150 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03648551 > 22.7852 > 6.00899e-05 > 1 > ZINC03648551-1532 $$$$ ZINC03648719 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -0.9579 3.7161 2.4571 C 0 0 0 0 0 0 -0.8587 3.0870 1.1893 O 0 0 0 0 0 0 -0.7652 1.6669 1.2133 C 0 0 1 0 0 0 -0.1486 1.3933 2.0718 H 0 0 0 0 0 0 -2.1534 1.0125 1.4336 C 0 0 0 0 0 0 -3.0223 1.2085 0.3291 O 0 0 0 0 0 0 0.0170 1.1789 -0.0325 C 0 0 2 0 0 0 0.1303 0.0972 0.0481 H 0 0 0 0 0 0 1.4160 1.8151 -0.1572 C 0 0 0 0 0 0 2.2306 1.2937 -1.3574 C 0 0 0 0 0 0 3.6366 1.7168 -1.2846 N 0 0 0 0 0 0 4.5608 0.8493 -0.7251 C 0 0 0 0 0 0 5.8724 1.1579 -0.6217 C 0 0 0 0 0 0 6.2713 2.4512 -1.1260 C 0 0 0 0 0 0 5.3933 3.2732 -1.6523 N 0 0 0 0 0 0 4.0618 2.9741 -1.7640 C 0 0 0 0 0 0 3.2714 3.7716 -2.2589 O 0 0 0 0 0 0 7.5435 2.8603 -1.0758 N 0 0 0 0 0 0 -0.7397 1.4241 -1.1966 O 0 0 0 0 0 0 -0.9963 4.7966 2.3185 H 0 0 0 0 0 0 -1.8600 3.4212 2.9921 H 0 0 0 0 0 0 -0.0899 3.4934 3.0788 H 0 0 0 0 0 0 -2.0299 -0.0610 1.5828 H 0 0 0 0 0 0 -2.6273 1.3959 2.3367 H 0 0 0 0 0 0 -3.8988 0.9469 0.5727 H 0 0 0 0 0 0 1.3211 2.8997 -0.2356 H 0 0 0 0 0 0 1.9679 1.6269 0.7636 H 0 0 0 0 0 0 2.1652 0.2065 -1.4095 H 0 0 0 0 0 0 1.7778 1.6453 -2.2875 H 0 0 0 0 0 0 4.2321 -0.1101 -0.3545 H 0 0 0 0 0 0 6.5565 0.4490 -0.1794 H 0 0 0 0 0 0 8.2763 2.2834 -0.6962 H 0 0 0 0 0 0 7.7472 3.7759 -1.4499 H 0 0 0 0 0 0 -1.6434 1.5387 -0.8972 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 19 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC03648719 > 3_S_2_7_5_4 > 7_S_19_3_9_8 > 0.360817 > 0.00010319 > 1 > 3_S_2_7_5_4 > 7_S_19_3_9_8 > 3_S_2_7_5_4 > 7_S_19_3_9_8 > ZINC03648719-1533 $$$$ ZINC03648724 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -1.2585 1.6831 0.1946 C 0 0 0 0 0 0 -0.0566 1.0654 0.1700 C 0 0 0 0 0 0 1.1328 1.7665 0.0541 N 0 0 0 0 0 0 1.1075 3.1731 -0.0502 C 0 0 0 0 0 0 2.1451 3.8196 -0.1695 O 0 0 0 0 0 0 -0.1159 3.7852 -0.0228 N 0 0 0 0 0 0 -1.2452 3.1242 0.0913 C 0 0 0 0 0 0 -2.3764 3.8370 0.1062 N 0 0 0 0 0 0 2.3987 1.0222 0.0381 C 0 0 0 0 0 0 2.9128 0.8179 -1.4013 C 0 0 0 0 0 0 4.2305 0.0264 -1.4832 C 0 0 1 0 0 0 4.1024 -0.9356 -0.9842 H 0 0 0 0 0 0 4.6677 -0.2218 -2.9387 C 0 0 0 0 0 0 5.9137 -1.1124 -3.0576 C 0 0 0 0 0 0 6.1810 -1.3695 -4.4226 O 0 0 0 0 0 0 5.2429 0.7439 -0.8061 O 0 0 0 0 0 0 -2.1605 1.0964 0.2877 H 0 0 0 0 0 0 -0.0350 -0.0119 0.2429 H 0 0 0 0 0 0 -2.2917 4.8405 0.0305 H 0 0 0 0 0 0 -3.2808 3.4021 0.1927 H 0 0 0 0 0 0 3.1415 1.5576 0.6335 H 0 0 0 0 0 0 2.2870 0.0566 0.5327 H 0 0 0 0 0 0 2.1482 0.2922 -1.9747 H 0 0 0 0 0 0 3.0363 1.7866 -1.8887 H 0 0 0 0 0 0 3.8481 -0.7016 -3.4755 H 0 0 0 0 0 0 4.8449 0.7274 -3.4464 H 0 0 0 0 0 0 6.7764 -0.6236 -2.6020 H 0 0 0 0 0 0 5.7624 -2.0573 -2.5340 H 0 0 0 0 0 0 6.9913 -1.8536 -4.4894 H 0 0 0 0 0 0 5.2094 1.6519 -1.0762 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 19 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 M END > ZINC03648724 > 11_S_16_13_10_12 > -15.1383 > 5.13295e-05 > 1 > 11_S_16_13_10_12 > 11_S_16_13_10_12 > ZINC03648724-1534 $$$$ ZINC03649309 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.3925 0.9393 -0.0407 C 0 0 0 0 0 0 -0.7787 1.4503 -0.2968 N 0 0 0 0 0 0 -0.5636 2.8261 -0.2745 C 0 0 0 0 0 0 0.7643 3.0893 -0.0050 C 0 0 0 0 0 0 1.3944 1.8677 0.1159 N 0 0 0 0 0 0 2.8487 1.6618 0.3942 C 0 0 2 0 0 0 3.0894 2.3835 1.1767 H 0 0 0 0 0 0 3.6880 1.8068 -0.8873 C 0 0 1 0 0 0 4.6881 2.1462 -0.6144 H 0 0 0 0 0 0 3.6912 0.3896 -1.4146 C 0 0 2 0 0 0 2.7456 0.1705 -1.9143 H 0 0 0 0 0 0 3.8079 -0.4013 -0.1069 C 0 0 1 0 0 0 4.8424 -0.3735 0.2419 H 0 0 0 0 0 0 2.9986 0.3357 0.8138 O 0 0 0 0 0 0 3.3099 -1.8513 -0.2134 C 0 0 0 0 0 0 3.7079 -2.5835 0.9300 O 0 0 0 0 0 0 4.7840 0.1791 -2.2920 O 0 0 0 0 0 0 3.1590 2.6575 -1.7701 F 0 0 0 0 0 0 1.3498 4.3220 0.1159 N 0 0 0 0 0 0 0.5156 5.3248 -0.0666 C 0 0 0 0 0 0 -0.8335 5.1645 -0.3490 N 0 0 0 0 0 0 -1.4671 3.9275 -0.4717 C 0 0 0 0 0 0 -2.6705 3.9167 -0.7241 O 0 0 0 0 0 0 1.0047 6.5625 0.0276 N 0 0 0 0 0 0 0.5507 -0.1269 0.0410 H 0 0 0 0 0 0 2.2276 -1.8920 -0.3354 H 0 0 0 0 0 0 3.7529 -2.3264 -1.0903 H 0 0 0 0 0 0 3.3964 -3.4727 0.8526 H 0 0 0 0 0 0 4.6731 0.7481 -3.0416 H 0 0 0 0 0 0 -1.4585 5.9398 -0.4861 H 0 0 0 0 0 0 0.4385 7.3863 -0.0959 H 0 0 0 0 0 0 1.9906 6.6570 0.2238 H 0 0 0 0 0 0 1 25 1 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 30 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 32 1 0 0 0 24 31 1 0 0 0 M END > ZINC03649309 > 6_S_14_5_8_7 > 8_R_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > 16.9935 > 0.000154162 > 1 > 6_S_14_5_8_7 > 8_R_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > 6_S_14_5_8_7 > 8_R_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > ZINC03649309-1535 $$$$ ZINC03649991 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -6.1971 1.4678 4.0798 C 0 0 0 0 0 0 -4.7178 1.3170 3.8362 C 0 0 2 0 0 0 -4.0968 1.0729 4.6958 H 0 0 0 0 0 0 -5.3467 2.6060 3.9004 O 0 0 0 0 0 0 -4.1652 0.9171 2.4854 C 0 0 0 0 0 0 -2.8190 1.3941 2.3966 O 0 0 0 0 0 0 -2.1566 1.0336 1.2092 C 0 0 2 0 0 0 -2.1663 -0.0656 1.1636 H 0 0 0 0 0 0 -0.7306 1.6007 1.2615 C 0 0 2 0 0 0 -0.7952 2.6889 1.3225 H 0 0 0 0 0 0 0.0246 1.1843 -0.0029 C 0 0 1 0 0 0 0.1211 0.0966 -0.0180 H 0 0 0 0 0 0 -0.7582 1.6405 -1.2372 C 0 0 2 0 0 0 -0.8192 2.7304 -1.2365 H 0 0 0 0 0 0 -2.1920 1.0612 -1.1865 C 0 0 1 0 0 0 -2.1536 -0.0299 -1.2000 H 0 0 0 0 0 0 -2.7974 1.4997 0.0443 O 0 0 0 0 0 0 -3.0922 1.5410 -2.3351 C 0 0 0 0 0 0 -4.3859 0.9401 -2.2700 O 0 0 0 0 0 0 -0.0470 1.2367 -2.3984 O 0 0 0 0 0 0 1.3303 1.7528 -0.0040 O 0 0 0 0 0 0 -0.0742 1.1105 2.4246 O 0 0 0 0 0 0 -6.8919 1.2896 3.2613 H 0 0 0 0 0 0 -6.5818 1.3460 5.0902 H 0 0 0 0 0 0 -4.7739 1.3442 1.6865 H 0 0 0 0 0 0 -4.1827 -0.1697 2.3956 H 0 0 0 0 0 0 -3.1959 2.6262 -2.3030 H 0 0 0 0 0 0 -2.6347 1.2925 -3.2940 H 0 0 0 0 0 0 -4.9355 1.3119 -2.9735 H 0 0 0 0 0 0 0.8765 1.4952 -2.2340 H 0 0 0 0 0 0 1.7054 1.5448 0.8684 H 0 0 0 0 0 0 -0.6494 1.3413 3.1724 H 0 0 0 0 0 0 1 4 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 22 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC03649991 > 2_S_4_5_1_3 > 7_S_17_6_9_8 > 9_S_22_7_11_10 > 11_R_21_9_13_12 > 13_S_20_11_15_14 > 15_S_17_13_18_16 > 25.3965 > 9.90695e-05 > 1 > 2_S_4_5_1_3 > 7_S_17_6_9_8 > 9_S_22_7_11_10 > 11_R_21_9_13_12 > 13_S_20_11_15_14 > 15_S_17_13_18_16 > 2_S_4_5_1_3 > 7_S_17_6_9_8 > 9_S_22_7_11_10 > 11_R_21_9_13_12 > 13_S_20_11_15_14 > 15_S_17_13_18_16 > ZINC03649991-1536 $$$$ ZINC03650201 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 2.7430 4.9767 0.3067 C 0 0 0 0 0 0 2.5895 3.6675 0.0659 C 0 0 0 0 0 0 1.3721 3.0557 0.2003 O 0 0 0 0 0 0 1.3697 1.6623 -0.0281 C 0 0 1 0 0 0 1.9616 1.2299 0.7900 H 0 0 0 0 0 0 -0.0759 1.1149 -0.0097 C 0 0 2 0 0 0 -0.0226 0.0253 0.0259 H 0 0 0 0 0 0 -0.8003 1.5527 -1.2860 C 0 0 1 0 0 0 -0.8898 2.6414 -1.2868 H 0 0 0 0 0 0 0.0000 1.1126 -2.5119 C 0 0 2 0 0 0 0.0747 0.0238 -2.5151 H 0 0 0 0 0 0 1.4221 1.7106 -2.4364 C 0 0 1 0 0 0 1.3694 2.8009 -2.4257 H 0 0 0 0 0 0 2.0251 1.2517 -1.2111 O 0 0 0 0 0 0 2.3341 1.2686 -3.5916 C 0 0 0 0 0 0 3.6509 1.8060 -3.4601 O 0 0 0 0 0 0 -0.7029 1.5087 -3.6810 O 0 0 0 0 0 0 -2.1092 0.9907 -1.3204 O 0 0 0 0 0 0 -0.7922 1.5805 1.1358 O 0 0 0 0 0 0 1.9085 5.5879 0.6179 H 0 0 0 0 0 0 3.7051 5.4545 0.1935 H 0 0 0 0 0 0 3.3924 3.0132 -0.2522 H 0 0 0 0 0 0 2.3937 0.1804 -3.6279 H 0 0 0 0 0 0 1.9093 1.5957 -4.5419 H 0 0 0 0 0 0 4.1815 1.5150 -4.2140 H 0 0 0 0 0 0 -1.6314 1.2744 -3.5080 H 0 0 0 0 0 0 -2.5081 1.2220 -0.4644 H 0 0 0 0 0 0 -0.2326 1.4664 1.9166 H 0 0 0 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 M END > ZINC03650201 > 4_R_14_3_6_5 > 6_S_19_4_8_7 > 8_R_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > 26.8792 > 7.59859e-05 > 1 > 4_R_14_3_6_5 > 6_S_19_4_8_7 > 8_R_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > 4_R_14_3_6_5 > 6_S_19_4_8_7 > 8_R_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > ZINC03650201-1537 $$$$ ZINC03650324 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.5079 1.6071 0.2168 C 0 0 0 0 0 0 5.0695 2.7735 -0.6285 C 0 0 1 0 0 0 5.7959 3.3266 -0.0316 H 0 0 0 0 0 0 5.6789 2.2844 -1.9493 C 0 0 1 0 0 0 6.1519 1.3070 -1.8381 H 0 0 0 0 0 0 4.4904 2.2502 -2.9043 C 0 0 2 0 0 0 4.7545 2.5193 -3.9283 H 0 0 0 0 0 0 3.5014 3.2792 -2.2966 C 0 0 2 0 0 0 4.0285 3.6400 -1.0621 O 0 0 0 0 0 0 2.2434 2.6381 -2.2308 O 0 0 0 0 0 0 1.1910 3.2392 -1.4656 C 0 0 0 0 0 0 1.1299 2.7678 0.0019 C 0 0 1 0 0 0 0.2491 3.2052 0.4751 H 0 0 0 0 0 0 1.0960 1.2509 0.2116 C 0 0 1 0 0 0 1.6364 0.7397 -0.5845 H 0 0 0 0 0 0 1.8249 1.0721 1.5436 C 0 0 1 0 0 0 2.4480 0.1768 1.5505 H 0 0 0 0 0 0 2.7056 2.3511 1.6807 C 0 0 1 0 0 0 4.0543 2.0020 1.5088 O 0 0 0 0 0 0 2.2308 3.2655 0.7414 O 0 0 0 0 0 0 2.6052 3.0170 3.0721 C 0 0 0 0 0 0 3.4264 4.1706 3.1915 O 0 0 0 0 0 0 0.8324 0.9182 2.5418 O 0 0 0 0 0 0 -0.2350 0.7318 0.2931 O 0 0 0 0 0 0 3.4442 4.5640 -3.1575 C 0 0 0 0 0 0 2.9491 5.6673 -2.4288 O 0 0 0 0 0 0 3.9256 0.9543 -2.9189 O 0 0 0 0 0 0 6.6703 3.1831 -2.4153 O 0 0 0 0 0 0 3.7708 1.0257 -0.3258 H 0 0 0 0 0 0 5.3297 0.9154 0.4023 H 0 0 0 0 0 0 0.2616 2.9311 -1.9443 H 0 0 0 0 0 0 1.1782 4.3238 -1.5101 H 0 0 0 0 0 0 1.5681 3.2992 3.2575 H 0 0 0 0 0 0 2.8901 2.2852 3.8291 H 0 0 0 0 0 0 3.3325 4.5154 4.0640 H 0 0 0 0 0 0 0.0564 0.7155 2.0171 H 0 0 0 0 0 0 -0.6479 0.8207 -0.5548 H 0 0 0 0 0 0 4.4600 4.8173 -3.4655 H 0 0 0 0 0 0 2.8578 4.3856 -4.0593 H 0 0 0 0 0 0 3.2904 5.5624 -1.5454 H 0 0 0 0 0 0 2.9937 1.1178 -2.8097 H 0 0 0 0 0 0 7.1544 2.7631 -3.1108 H 0 0 0 0 0 0 1 19 1 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC03650324 > 2_S_9_4_1_3 > 4_S_28_6_2_5 > 6_R_27_8_4_7 > 8_S_9_10_6_25 > 12_S_20_14_11_13 > 14_S_24_16_12_15 > 16_S_23_18_14_17 > 18_S_20_19_16_21 > 87.2832 > 8.57096e-05 > 1 > 2_S_9_4_1_3 > 4_S_28_6_2_5 > 6_R_27_8_4_7 > 8_S_9_10_6_25 > 12_S_20_14_11_13 > 14_S_24_16_12_15 > 16_S_23_18_14_17 > 18_S_20_19_16_21 > 2_S_9_4_1_3 > 4_S_28_6_2_5 > 6_R_27_8_4_7 > 8_S_9_10_6_25 > 12_S_20_14_11_13 > 14_S_24_16_12_15 > 16_S_23_18_14_17 > 18_S_20_19_16_21 > ZINC03650324-1538 $$$$ ZINC03650429 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -3.1645 1.6820 -2.2110 C 0 0 0 0 0 0 -2.2841 1.1378 -1.0750 C 0 0 1 0 0 0 -2.3817 0.0505 -1.0487 H 0 0 0 0 0 0 -0.7793 1.4687 -1.2524 C 0 0 2 0 0 0 -0.3831 0.8995 -2.0949 H 0 0 0 0 0 0 0.0324 1.1272 0.0051 C 0 0 2 0 0 0 0.1390 0.0433 0.0830 H 0 0 0 0 0 0 -0.6559 1.6646 1.2639 C 0 0 1 0 0 0 -0.6572 2.7569 1.2573 H 0 0 0 0 0 0 -2.1142 1.1716 1.3145 C 0 0 2 0 0 0 -2.1407 0.0802 1.3043 H 0 0 0 0 0 0 -2.7716 1.6684 0.1601 O 0 0 0 0 0 0 -2.9108 1.7082 2.8514 S 0 0 0 0 0 0 -4.5263 0.9069 2.6221 C 0 0 0 0 0 0 -5.4900 1.1991 3.7794 C 0 0 1 0 0 0 -5.5529 2.2728 3.9538 H 0 0 0 0 0 0 -6.8557 0.7375 3.4857 C 0 0 0 0 0 0 -7.9295 0.3753 3.2518 N 0 0 0 0 0 0 -4.8864 0.4508 5.2848 Cl 0 0 0 0 0 0 0.0812 1.2156 2.3873 O 0 0 0 0 0 0 1.3164 1.7247 -0.0680 O 0 0 0 0 0 0 -0.5466 2.8320 -1.5385 O 0 0 0 0 0 0 -4.3787 0.9530 -2.2679 O 0 0 0 0 0 0 -3.3553 2.7474 -2.0725 H 0 0 0 0 0 0 -2.6552 1.5708 -3.1692 H 0 0 0 0 0 0 -4.9549 1.2718 1.6872 H 0 0 0 0 0 0 -4.3888 -0.1686 2.5060 H 0 0 0 0 0 0 -0.4275 1.4447 3.1556 H 0 0 0 0 0 0 1.6693 1.6430 0.8125 H 0 0 0 0 0 0 0.3592 2.9630 -1.2659 H 0 0 0 0 0 0 -4.9577 1.3823 -2.8801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 20 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 3 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 M END > ZINC03650429 > 2_S_12_4_1_3 > 4_R_22_6_2_5 > 6_R_21_8_4_7 > 8_S_20_10_6_9 > 10_R_13_12_8_11 > 15_R_19_14_17_16 > 23.0346 > 0.00012689 > 1 > 2_S_12_4_1_3 > 4_R_22_6_2_5 > 6_R_21_8_4_7 > 8_S_20_10_6_9 > 10_R_13_12_8_11 > 15_R_19_14_17_16 > 2_S_12_4_1_3 > 4_R_22_6_2_5 > 6_R_21_8_4_7 > 8_S_20_10_6_9 > 10_R_13_12_8_11 > 15_R_19_14_17_16 > ZINC03650429-1539 $$$$ ZINC03650515 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 6.5938 5.6646 -1.6187 C 0 0 0 0 0 0 6.9306 6.9481 -1.4453 N 0 0 0 0 0 0 5.9613 7.8746 -1.2900 C 0 0 0 0 0 0 4.6083 7.4611 -1.3172 C 0 0 0 0 0 0 4.4054 6.0708 -1.5116 C 0 0 0 0 0 0 5.3721 5.1187 -1.6650 N 0 0 0 0 0 0 3.0444 5.8905 -1.5033 N 0 0 0 0 0 0 2.5090 7.1453 -1.3058 C 0 0 0 0 0 0 3.3863 8.1114 -1.1925 N 0 0 0 0 0 0 2.3638 4.5866 -1.6838 C 0 0 1 0 0 0 2.7014 4.2205 -2.6560 H 0 0 0 0 0 0 2.6914 3.6479 -0.5066 C 0 0 1 0 0 0 3.1068 4.2159 0.3286 H 0 0 0 0 0 0 1.3105 3.0787 -0.1376 C 0 0 1 0 0 0 0.3954 3.5672 -1.2694 C 0 0 0 0 0 0 0.9894 4.7881 -1.6896 O 0 0 0 0 0 0 1.2447 1.5617 0.1407 C 0 0 0 0 0 0 -0.0128 1.2385 0.7298 O 0 0 0 0 0 0 0.8475 3.6347 1.0741 O 0 0 0 0 0 0 3.6202 2.6560 -0.9072 O 0 0 0 0 0 0 6.3276 9.1466 -1.1157 N 0 0 0 0 0 0 7.4241 4.9813 -1.7366 H 0 0 0 0 0 0 1.4413 7.3174 -1.2479 H 0 0 0 0 0 0 0.4088 2.8650 -2.1046 H 0 0 0 0 0 0 -0.6426 3.7021 -0.9630 H 0 0 0 0 0 0 2.0405 1.2702 0.8291 H 0 0 0 0 0 0 1.3954 0.9908 -0.7771 H 0 0 0 0 0 0 -0.0258 0.3094 0.9153 H 0 0 0 0 0 0 0.2030 2.9914 1.3619 H 0 0 0 0 0 0 4.4150 3.1301 -1.1374 H 0 0 0 0 0 0 5.6009 9.8369 -0.9944 H 0 0 0 0 0 0 7.3042 9.3889 -1.1002 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC03650515 > 10_R_16_7_12_11 > 12_R_20_10_14_13 > 14_S_19_12_15_17 > 19.3926 > 7.89479e-05 > 1 > 10_R_16_7_12_11 > 12_R_20_10_14_13 > 14_S_19_12_15_17 > 10_R_16_7_12_11 > 12_R_20_10_14_13 > 14_S_19_12_15_17 > ZINC03650515-1540 $$$$ ZINC03650572 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 2.1607 1.5675 -1.3068 C 0 0 0 0 0 0 1.4980 1.9834 0.0183 C 0 0 1 0 0 0 1.6820 3.0480 0.1788 H 0 0 0 0 0 0 -0.0249 1.7437 0.0526 C 0 0 2 0 0 0 -0.5112 2.3603 -0.7057 H 0 0 0 0 0 0 -0.5866 2.0956 1.4390 C 0 0 2 0 0 0 -0.5264 3.1738 1.5973 H 0 0 0 0 0 0 0.1892 1.3536 2.5504 C 0 0 1 0 0 0 0.0484 0.2739 2.4632 H 0 0 0 0 0 0 1.6969 1.6442 2.3582 C 0 0 2 0 0 0 1.9319 2.7047 2.4799 H 0 0 0 0 0 0 2.0714 1.2264 1.0851 O 0 0 0 0 0 0 2.4417 0.9427 3.3210 O 0 0 0 0 0 0 -0.2397 1.8342 3.8578 N 0 0 0 0 0 0 -1.0194 1.1548 4.7034 C 0 0 0 0 0 0 -1.4494 0.0283 4.4727 O 0 0 0 0 0 0 -1.3741 1.8392 6.0173 C 0 0 0 0 0 0 -0.5056 3.6242 6.2514 Br 0 0 0 0 0 0 -1.9449 1.7099 1.4167 O 0 0 0 0 0 0 -0.3070 0.3819 -0.2366 O 0 0 0 0 0 0 3.4055 2.2283 -1.4428 O 0 0 0 0 0 0 2.2907 0.4854 -1.3559 H 0 0 0 0 0 0 1.5305 1.8540 -2.1501 H 0 0 0 0 0 0 3.3572 1.0549 3.1134 H 0 0 0 0 0 0 0.0810 2.7399 4.1624 H 0 0 0 0 0 0 -2.4543 1.9737 6.0688 H 0 0 0 0 0 0 -1.0740 1.2000 6.8472 H 0 0 0 0 0 0 -1.9660 0.8717 0.9672 H 0 0 0 0 0 0 0.2772 -0.1438 0.2968 H 0 0 0 0 0 0 3.8544 1.8795 -2.1989 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC03650572 > 2_S_12_4_1_3 > 4_S_20_2_6_5 > 6_S_19_4_8_7 > 8_S_14_10_6_9 > 10_S_12_13_8_11 > -4.31832 > 6.37595e-05 > 1 > 2_S_12_4_1_3 > 4_S_20_2_6_5 > 6_S_19_4_8_7 > 8_S_14_10_6_9 > 10_S_12_13_8_11 > 2_S_12_4_1_3 > 4_S_20_2_6_5 > 6_S_19_4_8_7 > 8_S_14_10_6_9 > 10_S_12_13_8_11 > ZINC03650572-1541 $$$$ ZINC03650810 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.9716 5.6239 -0.5599 C 0 0 0 0 0 0 1.6379 4.5074 0.1227 C 0 0 0 0 0 0 1.6118 3.2551 -0.4712 N 0 0 0 0 0 0 1.9341 3.1215 -1.8381 C 0 0 0 0 0 0 1.9179 2.0384 -2.4111 O 0 0 0 0 0 0 2.2715 4.2637 -2.5153 N 0 0 0 0 0 0 2.3006 5.4501 -1.9546 C 0 0 0 0 0 0 2.6453 6.4866 -2.7275 N 0 0 0 0 0 0 1.2125 2.0272 0.3232 C 0 0 2 0 0 0 1.6902 1.1620 -0.1444 H 0 0 0 0 0 0 -0.3295 1.9249 0.3975 C 0 0 2 0 0 0 -0.8036 2.6315 -0.2827 H 0 0 0 0 0 0 -0.5686 2.2923 1.8578 C 0 0 2 0 0 0 -0.5826 3.3815 1.8951 H 0 0 0 0 0 0 0.7169 1.8701 2.5762 C 0 0 2 0 0 0 0.8554 2.4758 3.4721 H 0 0 0 0 0 0 1.7159 2.2024 1.6238 O 0 0 0 0 0 0 0.9219 0.3944 2.9536 C 0 0 0 0 0 0 0.8922 -0.4401 1.8179 O 0 0 0 0 0 0 -0.5611 -0.7101 1.0272 P 0 0 0 0 0 0 -1.6365 -0.6068 2.0374 O 0 0 0 0 0 0 -0.7274 0.6203 0.0231 O 0 0 0 0 0 0 -1.8132 1.9133 2.4142 O 0 0 0 0 0 0 1.9805 6.5773 -0.0536 H 0 0 0 0 0 0 1.3881 4.6113 1.1676 H 0 0 0 0 0 0 2.8545 6.2823 -3.6931 H 0 0 0 0 0 0 2.6812 7.4259 -2.3695 H 0 0 0 0 0 0 0.1622 0.0746 3.6683 H 0 0 0 0 0 0 1.8856 0.2641 3.4428 H 0 0 0 0 0 0 -1.8905 0.9411 2.3166 H 0 0 0 0 0 0 -0.4228 -1.9183 0.2019 O 0 5 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 20 31 1 0 0 0 23 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC03650810 > 9_S_17_3_11_10 > 11_S_22_9_13_12 > 13_S_23_11_15_14 > 15_R_17_13_18_16 > -131.909 > 0.000128566 > 1 > 9_S_17_3_11_10 > 11_S_22_9_13_12 > 13_S_23_11_15_14 > 15_R_17_13_18_16 > 9_S_17_3_11_10 > 11_S_22_9_13_12 > 13_S_23_11_15_14 > 15_R_17_13_18_16 > ZINC03650810-1542 $$$$ ZINC03651311 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.1276 2.7577 5.7648 C 0 0 0 0 0 0 1.1107 3.2003 5.0052 C 0 0 0 0 0 0 1.3671 2.8180 3.7276 C 0 0 0 0 0 0 2.4998 3.2126 3.0224 N 0 0 0 0 0 0 3.4527 4.0240 3.6594 C 0 0 0 0 0 0 4.4777 4.3989 3.1045 O 0 0 0 0 0 0 3.1858 4.4155 4.9604 N 0 0 0 0 0 0 3.8692 4.9989 5.4159 H 0 0 0 0 0 0 2.0640 4.0661 5.7004 C 0 0 0 0 0 0 1.9406 4.4878 6.8479 O 0 0 0 0 0 0 2.8103 2.7482 1.6058 C 0 0 2 0 0 0 2.6890 3.9617 0.6291 C 0 0 2 0 0 0 2.5199 4.8980 1.1622 H 0 0 0 0 0 0 1.4788 3.6032 -0.2324 C 0 0 2 0 0 0 0.5789 4.0252 0.2196 H 0 0 0 0 0 0 1.4416 2.0765 -0.1332 C 0 0 1 0 0 0 2.2087 1.6356 -0.7743 H 0 0 0 0 0 0 1.7776 1.8792 1.2293 O 0 0 0 0 0 0 0.0589 1.4582 -0.3958 C 0 0 0 0 0 0 0.1974 0.0641 -0.5745 O 0 0 0 0 0 0 1.6406 4.0875 -1.5688 O 0 0 0 0 0 0 3.7718 4.1317 -0.2657 O 0 0 0 0 0 0 4.0902 1.9980 1.5178 C 0 0 0 0 0 0 5.0806 1.3939 1.4557 N 0 0 0 0 0 0 -0.7074 3.6270 6.0773 H 0 0 0 0 0 0 -0.7718 2.1154 5.1652 H 0 0 0 0 0 0 0.1612 2.2068 6.6608 H 0 0 0 0 0 0 0.6421 2.1692 3.2591 H 0 0 0 0 0 0 -0.3747 1.8727 -1.3066 H 0 0 0 0 0 0 -0.6304 1.6730 0.4222 H 0 0 0 0 0 0 -0.6572 -0.3360 -0.6428 H 0 0 0 0 0 0 0.8950 3.8301 -2.0935 H 0 0 0 0 0 0 3.3354 4.3081 -1.0995 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 24 3 0 0 0 M END > ZINC03651311 > 11_S_18_4_12_23 > 12_S_22_11_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 13.3289 > 8.59466e-05 > 1 > 11_S_18_4_12_23 > 12_S_22_11_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 11_S_18_4_12_23 > 12_S_22_11_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > ZINC03651311-1543 $$$$ ZINC03651488 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.6158 -0.3667 4.7977 C 0 0 0 0 0 0 -2.1174 -0.2266 3.4901 C 0 0 0 0 0 0 -1.4171 -0.7414 2.3800 C 0 0 0 0 0 0 -0.1954 -1.4228 2.6138 C 0 0 0 0 0 0 0.3102 -1.5654 3.9208 C 0 0 0 0 0 0 -0.3996 -1.0361 5.0145 C 0 0 0 0 0 0 0.0801 -1.1689 6.2832 O 0 0 0 0 0 0 -2.0271 -0.5510 1.1531 O 0 0 0 0 0 0 -1.3318 -0.6451 -0.0671 C 0 0 1 0 0 0 -1.0098 -2.1390 -0.3877 C 0 0 1 0 0 0 -1.4492 -2.7647 0.3920 H 0 0 0 0 0 0 -1.7128 -2.3772 -1.7142 C 0 0 2 0 0 0 -1.0675 -2.1086 -2.5535 H 0 0 0 0 0 0 -2.8668 -1.3840 -1.6263 C 0 0 1 0 0 0 -3.6286 -1.7280 -0.9227 H 0 0 0 0 0 0 -2.1854 -0.2583 -1.1053 O 0 0 0 0 0 0 -3.4697 -0.9771 -2.9755 C 0 0 0 0 0 0 -4.5685 -0.1295 -2.7276 O 0 0 0 0 0 0 -2.1015 -3.7374 -1.7992 O 0 0 0 0 0 0 0.3592 -2.4603 -0.5638 O 0 0 0 0 0 0 -0.1287 0.3373 -0.1157 C 0 0 0 0 0 0 -0.5143 1.6893 0.0864 O 0 0 0 0 0 0 -2.1661 0.0402 5.6333 H 0 0 0 0 0 0 -3.0528 0.2903 3.3329 H 0 0 0 0 0 0 0.3835 -1.8521 1.8155 H 0 0 0 0 0 0 1.2440 -2.0865 4.0701 H 0 0 0 0 0 0 0.9015 -1.6317 6.3356 H 0 0 0 0 0 0 -2.7346 -0.4671 -3.5999 H 0 0 0 0 0 0 -3.8203 -1.8519 -3.5239 H 0 0 0 0 0 0 -4.2692 0.5483 -2.1331 H 0 0 0 0 0 0 -2.6686 -3.8514 -2.5480 H 0 0 0 0 0 0 0.3738 -3.3590 -0.8669 H 0 0 0 0 0 0 0.3427 0.2484 -1.0951 H 0 0 0 0 0 0 0.6261 0.0599 0.6166 H 0 0 0 0 0 0 0.2603 2.2282 0.0985 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC03651488 > 9_S_8_16_10_21 > 10_R_20_9_12_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > 52.3287 > 0.000143862 > 1 > 9_S_8_16_10_21 > 10_R_20_9_12_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > 9_S_8_16_10_21 > 10_R_20_9_12_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > ZINC03651488-1544 $$$$ ZINC03651524 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -3.3118 3.2415 4.6477 C 0 0 0 0 0 0 -2.4320 2.7562 3.5141 C 0 0 0 0 0 0 -2.8241 1.6401 2.7441 C 0 0 0 0 0 0 -2.0048 1.1865 1.6911 C 0 0 0 0 0 0 -0.7942 1.8507 1.4136 C 0 0 0 0 0 0 -0.3943 2.9632 2.1810 C 0 0 0 0 0 0 -1.2158 3.4153 3.2330 C 0 0 0 0 0 0 0.2298 1.2779 0.0589 S 0 0 0 0 0 0 0.2029 -0.1918 0.0297 O 0 0 0 0 0 0 1.4974 2.0261 0.0445 O 0 0 0 0 0 0 -0.7071 1.8182 -1.2331 O 0 0 0 0 0 0 -0.5529 3.1922 -1.5392 C 0 0 0 0 0 0 -1.5964 3.5848 -2.5865 C 0 0 1 0 0 0 -2.5883 3.2338 -2.2950 H 0 0 0 0 0 0 -1.6389 5.0802 -2.8865 C 0 0 1 0 0 0 -0.6253 5.4813 -2.9561 H 0 0 0 0 0 0 -2.3250 5.1007 -4.2369 C 0 0 2 0 0 0 -3.4086 5.0289 -4.1192 H 0 0 0 0 0 0 -1.7795 3.8276 -4.9105 C 0 0 1 0 0 0 -0.9590 4.0772 -5.5859 H 0 0 0 0 0 0 -1.2598 3.0249 -3.8507 O 0 0 0 0 0 0 -2.8559 3.0050 -5.6334 C 0 0 0 0 0 0 -2.2199 1.9928 -6.3818 O 0 0 0 0 0 0 -1.9749 6.3015 -4.9005 O 0 0 0 0 0 0 -2.4109 5.8182 -1.9659 O 0 0 0 0 0 0 -3.0342 2.7457 5.5782 H 0 0 0 0 0 0 -3.2090 4.3180 4.7880 H 0 0 0 0 0 0 -4.3621 3.0290 4.4454 H 0 0 0 0 0 0 -3.7515 1.1277 2.9581 H 0 0 0 0 0 0 -2.2925 0.3323 1.0943 H 0 0 0 0 0 0 0.5387 3.4620 1.9595 H 0 0 0 0 0 0 -0.9081 4.2675 3.8226 H 0 0 0 0 0 0 -0.6945 3.7915 -0.6390 H 0 0 0 0 0 0 0.4551 3.3874 -1.9075 H 0 0 0 0 0 0 -3.5607 2.5661 -4.9256 H 0 0 0 0 0 0 -3.4261 3.6331 -6.3189 H 0 0 0 0 0 0 -1.6422 1.5257 -5.7915 H 0 0 0 0 0 0 -2.2813 6.2587 -5.7949 H 0 0 0 0 0 0 -2.4881 6.6908 -2.3296 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC03651524 > 13_S_21_15_12_14 > 15_S_25_17_13_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 27.2653 > 0.000146123 > 1 > 13_S_21_15_12_14 > 15_S_25_17_13_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 13_S_21_15_12_14 > 15_S_25_17_13_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC03651524-1545 $$$$ ZINC03651920 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -5.2875 2.8895 -1.4244 C 0 0 0 0 0 0 -4.1275 2.6737 -0.7621 C 0 0 0 0 0 0 -2.8829 2.8663 -1.3575 N 0 0 0 0 0 0 -2.8287 3.3795 -2.6686 C 0 0 0 0 0 0 -1.7385 3.5611 -3.2065 O 0 0 0 0 0 0 -4.0008 3.5633 -3.3339 N 0 0 0 0 0 0 -5.1793 3.3576 -2.7872 C 0 0 0 0 0 0 -6.2615 3.5985 -3.5339 N 0 0 0 0 0 0 -1.5881 2.7952 -0.5656 C 0 0 2 0 0 0 -1.2058 3.8213 -0.5562 H 0 0 0 0 0 0 -0.5595 1.7659 -1.1054 C 0 0 1 0 0 0 0.4013 2.2834 -1.1571 H 0 0 0 0 0 0 -0.5392 0.7144 -0.0093 C 0 0 2 0 0 0 -1.3462 -0.0114 -0.1326 H 0 0 0 0 0 0 -0.8127 1.5694 1.2292 C 0 0 1 0 0 0 0.0579 2.1864 1.4659 H 0 0 0 0 0 0 -1.8723 2.3823 0.7351 O 0 0 0 0 0 0 -1.3030 0.7951 2.4642 C 0 0 0 0 0 0 -1.2186 1.6522 3.5806 O 0 0 0 0 0 0 0.7186 0.0716 -0.0666 O 0 0 0 0 0 0 -0.0781 0.5506 -2.6786 H 0 0 0 0 0 0 -1.7167 0.6562 -2.3703 H 0 0 0 0 0 0 -6.2311 2.7184 -0.9249 H 0 0 0 0 0 0 -4.2080 2.3503 0.2659 H 0 0 0 0 0 0 -7.1953 3.5077 -3.1622 H 0 0 0 0 0 0 -6.1263 3.9640 -4.4662 H 0 0 0 0 0 0 -2.3241 0.4332 2.3333 H 0 0 0 0 0 0 -0.6672 -0.0708 2.6540 H 0 0 0 0 0 0 -1.5666 1.2195 4.3487 H 0 0 0 0 0 0 0.8827 -0.4086 0.7379 H 0 0 0 0 0 0 -0.8419 1.1528 -2.4125 N 0 3 0 0 0 0 -0.9574 1.9308 -3.0632 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 31 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 31 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC03651920 > 9_S_17_3_11_10 > 11_R_31_9_13_12 > 13_R_20_15_11_14 > 15_S_17_13_18_16 > -31.3717 > 7.44156e-05 > 1 > 9_S_17_3_11_10 > 11_R_31_9_13_12 > 13_R_20_15_11_14 > 15_S_17_13_18_16 > 9_S_17_3_11_10 > 11_R_31_9_13_12 > 13_R_20_15_11_14 > 15_S_17_13_18_16 > ZINC03651920-1546 $$$$ ZINC03651939 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.3395 9.4999 0.1285 C 0 0 0 0 0 0 -2.3662 8.0835 0.0902 O 0 0 0 0 0 0 -1.2422 7.4238 -0.2226 C 0 0 0 0 0 0 -0.1656 7.9504 -0.5031 O 0 0 0 0 0 0 -1.4394 5.9069 -0.2099 C 0 0 0 0 0 0 -0.1984 5.2462 -0.4297 O 0 0 0 0 0 0 -0.1463 3.8842 -0.2306 C 0 0 0 0 0 0 -1.2425 3.0771 -0.1319 C 0 0 0 0 0 0 -1.1644 1.7064 0.0929 N 0 0 0 0 0 0 0.0957 1.1064 0.2509 C 0 0 0 0 0 0 0.2354 -0.0920 0.4649 O 0 0 0 0 0 0 1.2056 1.9265 0.1485 N 0 0 0 0 0 0 2.1101 1.4990 0.2600 H 0 0 0 0 0 0 1.1868 3.2955 -0.0869 C 0 0 0 0 0 0 2.2524 3.9037 -0.1561 O 0 0 0 0 0 0 -2.3850 0.8166 0.2095 C 0 0 2 0 0 0 -2.2544 0.2482 1.1347 H 0 0 0 0 0 0 -2.5429 -0.0683 -1.0467 C 0 0 2 0 0 0 -1.6637 -0.0286 -1.6914 H 0 0 0 0 0 0 -3.7753 0.5169 -1.7258 C 0 0 2 0 0 0 -3.4672 1.3085 -2.4115 H 0 0 0 0 0 0 -4.5516 1.1160 -0.5458 C 0 0 1 0 0 0 -5.0820 0.3251 -0.0107 H 0 0 0 0 0 0 -3.5192 1.6302 0.2839 O 0 0 0 0 0 0 -5.4955 2.2655 -0.9369 C 0 0 0 0 0 0 -6.4142 2.5104 0.1085 O 0 0 0 0 0 0 -4.4921 -0.5070 -2.4208 O 0 0 0 0 0 0 -2.8428 -1.4148 -0.7420 O 0 0 0 0 0 0 -2.0686 9.9103 -0.8453 H 0 0 0 0 0 0 -3.3227 9.8843 0.3991 H 0 0 0 0 0 0 -1.6194 9.8551 0.8670 H 0 0 0 0 0 0 -2.1516 5.6420 -0.9915 H 0 0 0 0 0 0 -1.8588 5.6185 0.7548 H 0 0 0 0 0 0 -2.2227 3.5087 -0.2410 H 0 0 0 0 0 0 -4.9334 3.1704 -1.1720 H 0 0 0 0 0 0 -6.0670 1.9974 -1.8261 H 0 0 0 0 0 0 -6.9325 3.2741 -0.0975 H 0 0 0 0 0 0 -5.2807 -0.1407 -2.7952 H 0 0 0 0 0 0 -3.5186 -1.6285 -1.3832 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 28 39 1 0 0 0 M END > ZINC03651939 > 16_S_24_9_18_17 > 18_S_28_16_20_19 > 20_S_27_18_22_21 > 22_S_24_20_25_23 > 6.06273 > 0.000122736 > 1 > 16_S_24_9_18_17 > 18_S_28_16_20_19 > 20_S_27_18_22_21 > 22_S_24_20_25_23 > 16_S_24_9_18_17 > 18_S_28_16_20_19 > 20_S_27_18_22_21 > 22_S_24_20_25_23 > ZINC03651939-1547 $$$$ ZINC03651947 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.9666 0.9906 -1.9708 C 0 0 0 0 0 0 -1.5426 1.5143 -3.2571 C 0 0 0 0 0 0 -1.7429 2.8217 -3.4693 C 0 0 0 0 0 0 -1.4240 3.7610 -2.4603 N 0 0 0 0 0 0 -0.8070 3.4325 -1.2811 C 0 0 0 0 0 0 -0.5114 4.2830 -0.4402 O 0 0 0 0 0 0 -0.4898 2.0689 -1.0570 N 0 0 0 0 0 0 0.2684 1.7106 0.1921 C 0 0 2 0 0 0 -0.0458 2.3893 0.9889 H 0 0 0 0 0 0 1.7745 1.7146 -0.0845 C 0 0 2 0 0 0 1.9698 1.4370 -1.1215 H 0 0 0 0 0 0 2.2512 0.6378 0.8818 C 0 0 2 0 0 0 3.1730 0.1661 0.5380 H 0 0 0 0 0 0 1.0738 -0.3497 0.9559 C 0 0 1 0 0 0 0.9384 -0.7091 1.9774 H 0 0 0 0 0 0 -0.0687 0.3978 0.5394 O 0 0 0 0 0 0 1.2373 -1.5495 0.0012 C 0 0 0 0 0 0 0.3731 -2.6001 0.3870 O 0 0 0 0 0 0 2.4977 1.2181 2.1651 O 0 0 0 0 0 0 2.4291 2.9035 0.2864 O 0 0 0 0 0 0 -1.7523 5.1822 -2.7007 C 0 0 0 0 0 0 -0.5813 5.9248 -3.3612 C 0 0 0 0 0 0 -0.9695 7.1471 -3.7212 F 0 0 0 0 0 0 -2.2573 3.2457 -4.6831 N 0 0 0 0 0 0 -0.1323 0.3358 -2.2150 H 0 0 0 0 0 0 -1.7214 0.3893 -1.4626 H 0 0 0 0 0 0 -1.7897 0.7793 -4.0106 H 0 0 0 0 0 0 1.0519 -1.2613 -1.0331 H 0 0 0 0 0 0 2.2560 -1.9363 0.0481 H 0 0 0 0 0 0 0.3624 -3.2611 -0.2889 H 0 0 0 0 0 0 2.5715 0.5225 2.8035 H 0 0 0 0 0 0 2.5551 2.7930 1.2277 H 0 0 0 0 0 0 -2.6537 5.2842 -3.3032 H 0 0 0 0 0 0 -2.0153 5.6880 -1.7692 H 0 0 0 0 0 0 0.2621 6.0338 -2.6769 H 0 0 0 0 0 0 -0.2302 5.4192 -4.2611 H 0 0 0 0 0 0 -2.4901 4.2162 -4.8449 H 0 0 0 0 0 0 -2.5840 2.5988 -5.3866 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC03651947 > 8_S_16_7_10_9 > 10_S_20_8_12_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > 61.6777 > 0.000111522 > 1 > 8_S_16_7_10_9 > 10_S_20_8_12_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > 8_S_16_7_10_9 > 10_S_20_8_12_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > ZINC03651947-1548 $$$$ ZINC03652044 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 -0.8216 8.7832 2.1188 C 0 0 0 0 0 0 0.0262 8.3457 3.3051 C 0 0 0 0 0 0 0.0975 9.2069 4.4222 C 0 0 0 0 0 0 0.8718 8.8652 5.5451 C 0 0 0 0 0 0 1.5819 7.6531 5.5633 C 0 0 0 0 0 0 1.5167 6.7858 4.4572 C 0 0 0 0 0 0 0.7477 7.1176 3.3149 C 0 0 0 0 0 0 0.6965 6.1479 2.1636 C 0 0 0 0 0 0 -0.3409 5.9091 1.5522 O 0 0 0 0 0 0 1.8666 5.5955 1.8412 N 0 0 0 0 0 0 2.1421 4.7409 0.6864 C 0 0 1 0 0 0 1.4988 5.0674 -0.1295 H 0 0 0 0 0 0 3.5732 5.0112 0.2159 C 0 0 0 0 0 0 4.4117 5.5983 0.9027 O 0 0 0 0 0 0 1.8712 3.2376 1.0021 C 0 0 2 0 0 0 2.4845 2.6301 0.3325 H 0 0 0 0 0 0 0.4093 2.7507 0.8230 C 0 0 1 0 0 0 -0.2962 3.4641 1.2440 H 0 0 0 0 0 0 0.0313 2.3992 -0.6355 C 0 0 1 0 0 0 0.6379 1.5646 -0.9923 H 0 0 0 0 0 0 -1.4585 2.0604 -0.8148 C 0 0 0 0 0 0 -1.7597 2.0416 -2.2070 O 0 0 0 0 0 0 0.2356 3.4794 -1.5123 O 0 0 0 0 0 0 0.3267 1.5631 1.5845 O 0 0 0 0 0 0 2.3103 2.9272 2.3284 O 0 0 0 0 0 0 -1.7105 8.1570 2.0359 H 0 0 0 0 0 0 -1.1515 9.8171 2.2215 H 0 0 0 0 0 0 -0.2587 8.7095 1.1879 H 0 0 0 0 0 0 -0.4447 10.1417 4.4245 H 0 0 0 0 0 0 0.9178 9.5328 6.3934 H 0 0 0 0 0 0 2.1727 7.3869 6.4281 H 0 0 0 0 0 0 2.0601 5.8533 4.5020 H 0 0 0 0 0 0 2.6951 5.9305 2.3151 H 0 0 0 0 0 0 3.7697 4.6473 -0.7927 H 0 0 0 0 0 0 -2.0872 2.8045 -0.3220 H 0 0 0 0 0 0 -1.6857 1.0944 -0.3600 H 0 0 0 0 0 0 -2.6566 1.7555 -2.3146 H 0 0 0 0 0 0 -0.3938 3.2871 -2.2088 H 0 0 0 0 0 0 1.1033 1.5990 2.1422 H 0 0 0 0 0 0 1.8944 3.5488 2.9113 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03652044 > 11_R_10_13_15_12 > 15_R_25_17_11_16 > 17_S_24_19_15_18 > 19_R_23_17_21_20 > -7.35399 > 0.000115551 > 1 > 11_R_10_13_15_12 > 15_R_25_17_11_16 > 17_S_24_19_15_18 > 19_R_23_17_21_20 > 11_R_10_13_15_12 > 15_R_25_17_11_16 > 17_S_24_19_15_18 > 19_R_23_17_21_20 > ZINC03652044-1549 $$$$ ZINC03652132 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.8040 3.8578 -3.3997 C 0 0 0 0 0 0 1.1597 2.8191 -2.8242 C 0 0 0 0 0 0 0.1219 3.0077 -1.9219 N 0 0 0 0 0 0 -0.2914 4.3117 -1.5865 C 0 0 0 0 0 0 -1.2014 4.4989 -0.7827 O 0 0 0 0 0 0 0.3691 5.3519 -2.1790 N 0 0 0 0 0 0 1.3545 5.1810 -3.0321 C 0 0 0 0 0 0 1.9231 6.2788 -3.5436 N 0 0 0 0 0 0 -0.6058 1.8552 -1.2771 C 0 0 2 0 0 0 -1.6713 2.0876 -1.3739 H 0 0 0 0 0 0 -0.1814 1.5720 0.1804 C 0 0 1 0 0 0 -0.9131 2.0326 0.8440 H 0 0 0 0 0 0 -0.2327 0.0222 0.2253 C 0 0 1 0 0 0 -0.9037 -0.3314 1.0082 H 0 0 0 0 0 0 -0.7594 -0.3808 -1.1635 C 0 0 1 0 0 0 -1.8512 -0.4000 -1.1274 H 0 0 0 0 0 0 -0.3441 0.6935 -1.9868 O 0 0 0 0 0 0 -0.2267 -1.7142 -1.7136 C 0 0 0 0 0 0 -1.1007 -2.2004 -2.7147 O 0 0 0 0 0 0 1.0525 -0.5457 0.4533 O 0 0 0 0 0 0 2.3206 0.3667 0.0557 P 0 0 1 0 0 0 2.8135 0.2508 -1.3416 O 0 0 0 0 0 0 1.4813 2.1851 0.6084 S 0 0 0 0 0 0 3.3877 0.0255 1.2138 O 0 0 0 0 0 0 2.6096 3.6661 -4.0930 H 0 0 0 0 0 0 1.4844 1.8219 -3.0835 H 0 0 0 0 0 0 1.5575 7.1709 -3.2459 H 0 0 0 0 0 0 2.6787 6.2220 -4.2066 H 0 0 0 0 0 0 0.7833 -1.5926 -2.1088 H 0 0 0 0 0 0 -0.1759 -2.4600 -0.9192 H 0 0 0 0 0 0 -0.6490 -2.8635 -3.2152 H 0 0 0 0 0 0 4.1564 -0.3779 0.8462 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 32 1 0 0 0 M END > ZINC03652132 > 9_S_17_3_11_10 > 11_R_23_9_13_12 > 13_R_20_11_15_14 > 15_S_17_13_18_16 > 21_S_23_20_24_22 > -70.2157 > 9.0195e-05 > 1 > 9_S_17_3_11_10 > 11_R_23_9_13_12 > 13_R_20_11_15_14 > 15_S_17_13_18_16 > 21_S_23_20_24_22 > 9_S_17_3_11_10 > 11_R_23_9_13_12 > 13_R_20_11_15_14 > 15_S_17_13_18_16 > 21_S_23_20_24_22 > ZINC03652132-1550 $$$$ ZINC03652297 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.3543 1.5407 3.8557 C 0 0 0 0 0 0 1.4197 1.3565 5.1892 C 0 0 0 0 0 0 0.4493 2.0401 6.0344 C 0 0 0 0 0 0 0.3148 1.8884 7.2487 O 0 0 0 0 0 0 -0.4091 2.8367 5.3710 N 0 0 0 0 0 0 -1.0622 3.3275 5.9550 H 0 0 0 0 0 0 -0.5273 3.0290 4.0306 C 0 0 0 0 0 0 -1.7741 3.9939 3.4729 S 0 0 0 0 0 0 0.3897 2.3420 3.2655 N 0 0 0 0 0 0 0.3722 2.4832 1.7572 C 0 0 2 0 0 0 0.1376 3.5248 1.5318 H 0 0 0 0 0 0 -0.5915 1.4589 1.1288 C 0 0 2 0 0 0 -1.0443 0.8246 1.8935 H 0 0 0 0 0 0 0.3245 0.6437 0.2166 C 0 0 2 0 0 0 0.6535 -0.2676 0.7186 H 0 0 0 0 0 0 1.5072 1.5902 -0.0151 C 0 0 1 0 0 0 1.2522 2.3401 -0.7672 H 0 0 0 0 0 0 1.6427 2.2184 1.2503 O 0 0 0 0 0 0 2.8216 0.8787 -0.3562 C 0 0 0 0 0 0 3.8020 1.8532 -0.6482 O 0 0 0 0 0 0 -0.4013 0.3542 -0.9590 O 0 0 0 0 0 0 -1.6136 2.0984 0.3685 O 0 0 0 0 0 0 2.5393 0.5716 5.8462 C 0 0 0 0 0 0 3.7626 1.4383 6.1177 C 0 0 0 0 0 0 3.6402 2.6767 5.9884 O 0 0 0 0 0 0 2.1163 1.0728 3.2505 H 0 0 0 0 0 0 3.1534 0.2464 0.4686 H 0 0 0 0 0 0 2.6881 0.2391 -1.2295 H 0 0 0 0 0 0 3.8666 2.4153 0.1138 H 0 0 0 0 0 0 -1.1009 1.0088 -0.9212 H 0 0 0 0 0 0 -2.0690 2.6938 0.9532 H 0 0 0 0 0 0 2.2087 0.1297 6.7858 H 0 0 0 0 0 0 2.8426 -0.2503 5.1992 H 0 0 0 0 0 0 4.8098 0.8329 6.4217 O 0 5 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 24 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 24 25 2 0 0 0 24 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03652297 > 10_S_18_9_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > -41.8296 > 0.00010638 > 1 > 10_S_18_9_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 10_S_18_9_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > ZINC03652297-1551 $$$$ ZINC03652751 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.3038 3.3727 1.1453 C 0 0 0 0 0 0 -1.3594 2.8156 0.3258 C 0 0 0 0 0 0 -1.1156 1.8445 -0.5807 C 0 0 0 0 0 0 0.2633 1.3451 -0.7418 C 0 0 0 0 0 0 0.6046 0.3889 -1.4428 O 0 0 0 0 0 0 1.2840 1.9972 0.0141 N 0 0 0 0 0 0 0.9631 2.9597 0.9619 C 0 0 0 0 0 0 2.7370 1.5728 -0.1093 C 0 0 2 0 0 0 3.2902 2.2647 0.5247 H 0 0 0 0 0 0 3.2650 1.6022 -1.5576 C 0 0 2 0 0 0 2.5523 2.0632 -2.2437 H 0 0 0 0 0 0 3.5314 0.1332 -1.8883 C 0 0 2 0 0 0 2.7128 -0.2669 -2.4884 H 0 0 0 0 0 0 3.5894 -0.5541 -0.5119 C 0 0 1 0 0 0 4.6261 -0.6014 -0.1732 H 0 0 0 0 0 0 2.8731 0.2763 0.3948 O 0 0 0 0 0 0 2.9324 -1.9414 -0.4854 C 0 0 0 0 0 0 3.2478 -2.5597 0.7450 O 0 0 0 0 0 0 4.7599 -0.0093 -2.6117 O 0 0 0 0 0 0 4.5084 2.2691 -1.6572 O 0 0 0 0 0 0 -2.2257 1.2793 -1.5472 C 0 0 0 0 0 0 -3.3996 1.4364 -1.1374 O 0 0 0 0 0 0 -0.5382 4.1165 1.8930 H 0 0 0 0 0 0 -2.3691 3.1928 0.4117 H 0 0 0 0 0 0 1.7387 3.3843 1.5802 H 0 0 0 0 0 0 1.8503 -1.8676 -0.6096 H 0 0 0 0 0 0 3.3126 -2.5628 -1.2962 H 0 0 0 0 0 0 2.9213 -1.9798 1.4208 H 0 0 0 0 0 0 4.8209 -0.9094 -2.8982 H 0 0 0 0 0 0 5.0249 1.6193 -2.1382 H 0 0 0 0 0 0 -1.8950 0.8488 -2.6739 O 0 5 0 0 0 0 1 7 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 22 2 0 0 0 21 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03652751 > 8_S_16_6_10_9 > 10_S_20_8_12_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > 50.9499 > 0.000157982 > 1 > 8_S_16_6_10_9 > 10_S_20_8_12_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > 8_S_16_6_10_9 > 10_S_20_8_12_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > ZINC03652751-1552 $$$$ ZINC03653278 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.4104 3.5660 2.5482 C 0 0 0 0 0 0 1.0184 3.8238 1.1164 C 0 0 0 0 0 0 0.8077 2.9278 0.1003 C 0 0 0 0 0 0 0.4705 3.5805 -1.0445 O 0 0 0 0 0 0 0.4473 4.9546 -0.7900 N 0 0 0 0 0 0 0.7677 5.0709 0.4828 C 0 0 0 0 0 0 0.8470 6.2301 1.1439 N 0 0 0 0 0 0 0.6903 7.8389 0.5637 S 0 0 0 0 0 0 0.4612 8.6413 1.7745 O 0 0 0 0 0 0 1.8610 8.0785 -0.2931 O 0 0 0 0 0 0 -0.8085 7.8233 -0.4202 C 0 0 0 0 0 0 -0.7307 7.7866 -1.8257 C 0 0 0 0 0 0 -1.9147 7.7708 -2.5897 C 0 0 0 0 0 0 -3.1689 7.7952 -1.9453 C 0 0 0 0 0 0 -3.2416 7.8353 -0.5374 C 0 0 0 0 0 0 -2.0583 7.8489 0.2278 C 0 0 0 0 0 0 -4.2926 7.7814 -2.6713 N 0 0 0 0 0 0 0.8749 1.4365 0.0066 C 0 0 0 0 0 0 0.4880 0.7877 1.2039 O 0 0 0 0 0 0 2.0717 4.3398 2.9380 H 0 0 0 0 0 0 0.5375 3.5236 3.1999 H 0 0 0 0 0 0 1.9373 2.6184 2.6612 H 0 0 0 0 0 0 1.1123 6.1653 2.1086 H 0 0 0 0 0 0 0.2361 7.7590 -2.3067 H 0 0 0 0 0 0 -1.8465 7.7374 -3.6671 H 0 0 0 0 0 0 -4.1973 7.8572 -0.0346 H 0 0 0 0 0 0 -2.0991 7.8825 1.3063 H 0 0 0 0 0 0 -5.2043 7.7418 -2.2391 H 0 0 0 0 0 0 -4.2704 7.6929 -3.6772 H 0 0 0 0 0 0 1.8910 1.1342 -0.2479 H 0 0 0 0 0 0 0.2306 1.0895 -0.8022 H 0 0 0 0 0 0 0.5189 -0.1459 1.0636 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03653278 > -40.3998 > 5.94592e-05 > 1 > ZINC03653278-1553 $$$$ ZINC03653348 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.9494 -2.8612 -0.9721 C 0 0 0 0 0 0 -2.9887 -2.2578 -0.3108 C 0 0 0 0 0 0 -2.5121 -0.7420 0.4063 S 0 0 0 0 0 0 -0.8912 -0.9776 -0.2506 C 0 0 0 0 0 0 -0.7579 -2.1329 -0.9195 N 0 0 0 0 0 0 0.2300 -0.0499 -0.0212 C 0 0 0 0 0 0 1.5097 -0.5161 0.0005 C 0 0 0 0 0 0 2.6374 0.2823 0.1637 N 0 0 0 0 0 0 2.4792 1.6693 0.2984 C 0 0 0 0 0 0 3.4291 2.4341 0.4328 O 0 0 0 0 0 0 1.1870 2.1608 0.2543 N 0 0 0 0 0 0 1.0698 3.1571 0.3420 H 0 0 0 0 0 0 0.0302 1.4034 0.0933 C 0 0 0 0 0 0 -1.0449 1.9985 0.0491 O 0 0 0 0 0 0 4.0409 -0.2847 0.1994 C 0 0 2 0 0 0 4.5622 0.2368 1.0066 H 0 0 0 0 0 0 4.7060 -0.1358 -1.1731 C 0 0 0 0 0 0 4.4307 -1.4864 -1.7977 C 0 0 2 0 0 0 3.4126 -1.5163 -2.1907 H 0 0 0 0 0 0 4.5618 -2.4102 -0.5815 C 0 0 1 0 0 0 5.6186 -2.5638 -0.3531 H 0 0 0 0 0 0 3.9689 -1.6529 0.4741 O 0 0 0 0 0 0 3.8344 -3.7554 -0.7404 C 0 0 0 0 0 0 4.2413 -4.6533 0.2756 O 0 0 0 0 0 0 5.3665 -1.7754 -2.8213 O 0 0 0 0 0 0 -1.9669 -3.8044 -1.4997 H 0 0 0 0 0 0 -4.0027 -2.6114 -0.1995 H 0 0 0 0 0 0 1.6504 -1.5800 -0.1071 H 0 0 0 0 0 0 4.3142 0.7108 -1.7373 H 0 0 0 0 0 0 5.7754 0.0111 -1.0144 H 0 0 0 0 0 0 2.7521 -3.6253 -0.7235 H 0 0 0 0 0 0 4.0915 -4.1978 -1.7040 H 0 0 0 0 0 0 3.7572 -5.4598 0.1848 H 0 0 0 0 0 0 5.2380 -1.1726 -3.5393 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 M END > ZINC03653348 > 15_S_22_8_17_16 > 18_R_25_20_17_19 > 20_S_22_18_23_21 > 13.4233 > 5.25423e-05 > 1 > 15_S_22_8_17_16 > 18_R_25_20_17_19 > 20_S_22_18_23_21 > 15_S_22_8_17_16 > 18_R_25_20_17_19 > 20_S_22_18_23_21 > ZINC03653348-1554 $$$$ ZINC03653420 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.7098 2.9445 0.6145 C 0 0 0 0 0 0 -3.0371 1.7533 0.5040 C 0 0 0 0 0 0 -1.6643 2.0556 0.2179 C 0 0 0 0 0 0 -0.4558 1.3662 -0.0067 C 0 0 0 0 0 0 0.6641 2.0577 -0.2570 N 0 0 0 0 0 0 0.6109 3.3877 -0.2980 C 0 0 0 0 0 0 -0.4388 4.1859 -0.1161 N 0 0 0 0 0 0 -1.5627 3.4666 0.1485 C 0 0 0 0 0 0 -2.8189 3.9894 0.3930 N 0 0 0 0 0 0 -3.1296 5.4475 0.4109 C 0 0 2 0 0 0 -2.7363 5.8337 -0.5323 H 0 0 0 0 0 0 -2.5404 6.1570 1.6404 C 0 0 1 0 0 0 -1.6513 6.7140 1.3400 H 0 0 0 0 0 0 -3.7038 7.0233 2.1168 C 0 0 2 0 0 0 -4.1371 6.5847 3.0176 H 0 0 0 0 0 0 -4.7232 6.9389 0.9683 C 0 0 1 0 0 0 -4.4724 7.6608 0.1875 H 0 0 0 0 0 0 -4.5083 5.6180 0.4863 O 0 0 0 0 0 0 -6.1827 7.1020 1.4214 C 0 0 0 0 0 0 -7.0279 7.2762 0.2989 O 0 0 0 0 0 0 -3.2819 8.3473 2.3898 O 0 0 0 0 0 0 -2.2013 5.2918 2.6006 F 0 0 0 0 0 0 -0.3412 0.0391 0.0038 N 0 0 0 0 0 0 -3.5438 0.3795 0.6814 C 0 0 0 0 0 0 -2.8837 -0.5311 1.1644 O 0 0 0 0 0 0 -4.7662 0.1848 0.2159 N 0 0 0 0 0 0 -4.7474 3.1445 0.8411 H 0 0 0 0 0 0 1.5461 3.8854 -0.5087 H 0 0 0 0 0 0 -6.5064 6.2460 2.0144 H 0 0 0 0 0 0 -6.2711 7.9878 2.0522 H 0 0 0 0 0 0 -7.9157 7.4003 0.5983 H 0 0 0 0 0 0 -2.6728 8.3237 3.1143 H 0 0 0 0 0 0 0.5817 -0.3470 0.1127 H 0 0 0 0 0 0 -1.0998 -0.4678 0.4572 H 0 0 0 0 0 0 -5.2555 0.9310 -0.2469 H 0 0 0 0 0 0 -5.1496 -0.7441 0.2803 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 35 1 0 0 0 26 36 1 0 0 0 M END > ZINC03653420 > 10_S_18_9_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > -97.6746 > 7.44547e-05 > 1 > 10_S_18_9_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 10_S_18_9_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > ZINC03653420-1555 $$$$ ZINC03653614 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -2.9494 3.1364 5.0596 C 0 0 0 0 0 0 -3.8279 4.0254 5.3785 N 0 0 0 0 0 0 -4.3825 4.8514 4.3761 C 0 0 0 0 0 0 -5.2254 5.7182 4.6046 O 0 0 0 0 0 0 -3.9017 4.6406 2.9743 C 0 0 0 0 0 0 -2.9083 3.6027 2.7969 C 0 0 0 0 0 0 -2.4318 2.8648 3.7309 N 0 0 0 0 0 0 -2.6289 3.6154 1.3793 C 0 0 0 0 0 0 -1.7764 2.8346 0.6918 C 0 0 0 0 0 0 -0.8322 1.7898 1.2338 C 0 0 2 0 0 0 -0.2466 2.1803 2.0683 H 0 0 0 0 0 0 0.0609 1.4917 0.0377 C 0 0 2 0 0 0 0.9778 2.0800 0.1009 H 0 0 0 0 0 0 -0.7785 1.9351 -1.1745 C 0 0 1 0 0 0 -1.3992 1.1061 -1.5200 H 0 0 0 0 0 0 -1.6350 2.9541 -0.6628 O 0 0 0 0 0 0 0.0743 2.4979 -2.3235 C 0 0 0 0 0 0 -0.7012 2.6226 -3.5023 O 0 0 0 0 0 0 0.3512 0.1126 0.0626 O 0 0 0 0 0 0 -1.5433 0.6266 1.6433 O 0 0 0 0 0 0 -3.4528 4.6086 0.8695 N 0 0 0 0 0 0 -3.5576 4.8538 -0.1117 H 0 0 0 0 0 0 -4.2036 5.2068 1.8538 N 0 0 0 0 0 0 -2.5543 2.5251 5.8757 H 0 0 0 0 0 0 0.5117 3.4592 -2.0516 H 0 0 0 0 0 0 0.8975 1.8127 -2.5321 H 0 0 0 0 0 0 -0.1435 2.9057 -4.2112 H 0 0 0 0 0 0 -0.3702 -0.2351 0.5894 H 0 0 0 0 0 0 -1.9951 0.8553 2.4485 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 23 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 M END > ZINC03653614 > 10_S_20_9_12_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > 82.755 > 0.000130934 > 1 > 10_S_20_9_12_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > 10_S_20_9_12_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > ZINC03653614-1556 $$$$ ZINC03653615 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.4784 3.1977 -3.0955 C 0 0 0 0 0 0 4.1682 3.9044 -2.1896 C 0 0 0 0 0 0 5.3542 4.7480 -2.3167 C 0 0 0 0 0 0 5.9645 4.8721 -3.3773 O 0 0 0 0 0 0 5.7437 5.4085 -1.1329 N 0 0 0 0 0 0 5.0516 5.2514 -0.0494 C 0 0 0 0 0 0 3.8597 4.4489 0.1551 N 0 0 0 0 0 0 3.5223 3.8323 -0.9235 C 0 0 0 0 0 0 2.4090 2.9586 -1.1505 N 0 0 0 0 0 0 2.3959 2.5953 -2.4859 N 0 0 0 0 0 0 1.4805 2.5852 -2.9401 H 0 0 0 0 0 0 1.2212 2.7717 -0.2621 C 0 0 2 0 0 0 1.2370 3.6310 0.4115 H 0 0 0 0 0 0 1.2489 1.4143 0.4556 C 0 0 2 0 0 0 2.0401 0.7852 0.0432 H 0 0 0 0 0 0 -0.1433 0.8564 0.1586 C 0 0 2 0 0 0 -0.1512 -0.2346 0.1302 H 0 0 0 0 0 0 -0.5191 1.4898 -1.1823 C 0 0 1 0 0 0 -1.5996 1.5967 -1.2925 H 0 0 0 0 0 0 0.0830 2.7845 -1.0780 O 0 0 0 0 0 0 0.0210 0.6720 -2.3755 C 0 0 0 0 0 0 -0.1681 1.3912 -3.5806 O 0 0 0 0 0 0 -1.0722 1.2966 1.1456 O 0 0 0 0 0 0 1.3393 1.5176 1.8594 O 0 0 0 0 0 0 3.6392 3.0809 -4.1579 H 0 0 0 0 0 0 5.4138 5.7949 0.8273 H 0 0 0 0 0 0 1.0691 0.3981 -2.2554 H 0 0 0 0 0 0 -0.5305 -0.2670 -2.4426 H 0 0 0 0 0 0 -0.0766 0.7986 -4.3140 H 0 0 0 0 0 0 -1.2772 2.2033 0.9491 H 0 0 0 0 0 0 0.4334 1.4293 2.1519 H 0 0 0 0 0 0 1 10 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 24 31 1 0 0 0 M END > ZINC03653615 > 12_S_20_9_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 62.954 > 0.000100393 > 1 > 12_S_20_9_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_9_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC03653615-1557 $$$$ ZINC03653618 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.9653 7.4656 -6.7680 C 0 0 0 0 0 0 1.3636 7.6509 -5.3082 C 0 0 0 0 0 0 1.9284 8.6913 -4.9670 O 0 0 0 0 0 0 1.0304 6.5263 -4.3803 C 0 0 0 0 0 0 0.4199 5.3816 -4.8188 N 0 0 0 0 0 0 0.3382 4.7284 -3.6648 C 0 0 0 0 0 0 0.8635 5.3885 -2.6280 N 0 0 0 0 0 0 1.3130 6.5860 -3.0762 N 0 0 0 0 0 0 0.9431 5.0266 -1.1832 C 0 0 2 0 0 0 0.2602 5.7149 -0.6825 H 0 0 0 0 0 0 2.3989 5.0879 -0.6722 C 0 0 2 0 0 0 3.0878 5.4130 -1.4545 H 0 0 0 0 0 0 2.6691 3.6375 -0.2791 C 0 0 2 0 0 0 3.1431 3.0987 -1.1011 H 0 0 0 0 0 0 1.2642 3.0876 -0.0153 C 0 0 1 0 0 0 0.8974 3.4355 0.9531 H 0 0 0 0 0 0 0.5205 3.7060 -1.0559 O 0 0 0 0 0 0 1.1689 1.5586 -0.1288 C 0 0 0 0 0 0 -0.0866 1.1123 0.3495 O 0 0 0 0 0 0 3.4903 3.6405 0.8675 O 0 0 0 0 0 0 2.5383 5.9323 0.4712 O 0 0 0 0 0 0 -0.1116 7.3189 -6.8433 H 0 0 0 0 0 0 1.2443 8.3405 -7.3538 H 0 0 0 0 0 0 1.4648 6.5899 -7.1811 H 0 0 0 0 0 0 -0.1126 3.7501 -3.5670 H 0 0 0 0 0 0 1.9489 1.1000 0.4813 H 0 0 0 0 0 0 1.3248 1.2300 -1.1569 H 0 0 0 0 0 0 -0.1087 0.1678 0.3193 H 0 0 0 0 0 0 3.3391 4.5163 1.2255 H 0 0 0 0 0 0 2.4326 6.8296 0.1822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC03653618 > 9_S_17_7_11_10 > 11_S_21_9_13_12 > 13_S_20_11_15_14 > 15_S_17_13_18_16 > 59.4122 > 8.29619e-05 > 1 > 9_S_17_7_11_10 > 11_S_21_9_13_12 > 13_S_20_11_15_14 > 15_S_17_13_18_16 > 9_S_17_7_11_10 > 11_S_21_9_13_12 > 13_S_20_11_15_14 > 15_S_17_13_18_16 > ZINC03653618-1558 $$$$ ZINC03653620 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.4578 -1.7688 -2.5193 C 0 0 0 0 0 0 1.1245 -0.5527 -2.1109 N 0 0 0 0 0 0 0.2318 -0.5442 -1.1060 C 0 0 0 0 0 0 -0.3266 -1.6987 -0.4745 C 0 0 0 0 0 0 0.1341 -2.9074 -1.0106 C 0 0 0 0 0 0 1.0264 -2.9287 -2.0390 N 0 0 0 0 0 0 -0.3139 -4.2539 -0.4954 C 0 0 0 0 0 0 -1.0366 -4.4264 0.4801 O 0 0 0 0 0 0 0.1514 -5.2804 -1.1997 N 0 0 0 0 0 0 -1.1805 -1.3665 0.5119 N 0 0 0 0 0 0 -1.1724 -0.0161 0.4838 N 0 0 0 0 0 0 -1.7134 0.5486 1.1348 H 0 0 0 0 0 0 -0.3244 0.5279 -0.4524 C 0 0 0 0 0 0 -0.1584 2.0045 -0.6283 C 0 0 2 0 0 0 -0.6460 2.3134 -1.5540 H 0 0 0 0 0 0 1.2925 2.5195 -0.5682 C 0 0 2 0 0 0 1.9865 1.7137 -0.3238 H 0 0 0 0 0 0 1.2655 3.5772 0.5361 C 0 0 2 0 0 0 2.1989 3.5999 1.1009 H 0 0 0 0 0 0 0.0752 3.1620 1.4106 C 0 0 1 0 0 0 -0.3675 4.0171 1.9236 H 0 0 0 0 0 0 -0.8410 2.6258 0.4611 O 0 0 0 0 0 0 0.4451 2.0780 2.4477 C 0 0 0 0 0 0 -0.7015 1.7348 3.2025 O 0 0 0 0 0 0 1.0452 4.8755 -0.0211 O 0 0 0 0 0 0 1.6952 3.1711 -1.7501 O 0 0 0 0 0 0 2.1682 -1.8203 -3.3319 H 0 0 0 0 0 0 0.7510 -5.0075 -1.9690 H 0 0 0 0 0 0 -0.0764 -6.2266 -0.9553 H 0 0 0 0 0 0 0.8674 1.1865 1.9836 H 0 0 0 0 0 0 1.2031 2.4638 3.1309 H 0 0 0 0 0 0 -0.4662 1.0852 3.8506 H 0 0 0 0 0 0 0.6983 5.4411 0.6542 H 0 0 0 0 0 0 1.4591 4.0812 -1.5707 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 10 2 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 25 33 1 0 0 0 26 34 1 0 0 0 M END > ZINC03653620 > 14_R_22_16_13_15 > 16_R_26_18_14_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > -29.9569 > 0.000138877 > 1 > 14_R_22_16_13_15 > 16_R_26_18_14_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 14_R_22_16_13_15 > 16_R_26_18_14_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > ZINC03653620-1559 $$$$ ZINC03653624 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.0797 3.8815 -0.2511 C 0 0 0 0 0 0 -2.6577 3.9678 -0.1052 C 0 0 0 0 0 0 -1.5365 3.1222 -0.1027 C 0 0 0 0 0 0 -0.3047 3.6573 0.0785 N 0 0 0 0 0 0 -0.1992 4.9707 0.2478 C 0 0 0 0 0 0 -1.1585 5.8858 0.2635 N 0 0 0 0 0 0 -2.3832 5.3309 0.0865 C 0 0 0 0 0 0 -3.6190 5.9467 0.0487 N 0 0 0 0 0 0 -4.6417 5.0642 -0.1535 N 0 0 0 0 0 0 -3.8871 7.4069 0.2257 C 0 0 2 0 0 0 -2.9156 7.8957 0.1307 H 0 0 0 0 0 0 -4.5837 7.6637 1.5696 C 0 0 2 0 0 0 -5.0374 6.7482 1.9536 H 0 0 0 0 0 0 -5.6404 8.6957 1.1901 C 0 0 2 0 0 0 -6.5276 8.6159 1.8209 H 0 0 0 0 0 0 -5.9508 8.3921 -0.2816 C 0 0 1 0 0 0 -6.1946 9.3066 -0.8250 H 0 0 0 0 0 0 -4.7504 7.8232 -0.7988 O 0 0 0 0 0 0 -7.0968 7.3817 -0.4621 C 0 0 0 0 0 0 -7.3621 7.2561 -1.8413 O 0 0 0 0 0 0 -5.1103 10.0174 1.3259 O 0 0 0 0 0 0 -3.7541 8.2891 2.5233 O 0 0 0 0 0 0 -1.6541 1.6383 -0.2933 C 0 0 0 0 0 0 -2.7217 1.0575 -0.4634 O 0 0 0 0 0 0 -0.4868 1.0134 -0.2593 N 0 0 0 0 0 0 -4.6912 3.0046 -0.4182 H 0 0 0 0 0 0 0.8045 5.3448 0.3869 H 0 0 0 0 0 0 -6.8662 6.4098 -0.0286 H 0 0 0 0 0 0 -8.0026 7.7413 0.0274 H 0 0 0 0 0 0 -6.5480 6.9964 -2.2542 H 0 0 0 0 0 0 -5.7042 10.6251 0.9073 H 0 0 0 0 0 0 -3.8898 9.2183 2.3316 H 0 0 0 0 0 0 -0.4119 0.0195 -0.3718 H 0 0 0 0 0 0 0.2932 1.6440 -0.1089 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 33 1 0 0 0 25 34 1 0 0 0 M END > ZINC03653624 > 10_S_18_8_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > -93.6802 > 0.0001314 > 1 > 10_S_18_8_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 10_S_18_8_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > ZINC03653624-1560 $$$$ ZINC03653625 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -4.3339 3.0020 0.3256 C 0 0 0 0 0 0 -5.6909 2.8565 0.4593 C 0 0 0 0 0 0 -6.0384 1.5191 0.2982 N 0 0 0 0 0 0 -4.8867 0.7801 0.1080 C 0 0 0 0 0 0 -3.7999 1.6851 0.1047 C 0 0 0 0 0 0 -2.5341 1.0859 -0.0996 C 0 0 0 0 0 0 -2.4540 -0.2579 -0.2705 N 0 0 0 0 0 0 -3.5691 -0.9781 -0.2405 C 0 0 0 0 0 0 -4.8153 -0.5625 -0.0649 N 0 0 0 0 0 0 -1.2539 1.8736 -0.1376 C 0 0 0 0 0 0 -1.1925 3.0935 -0.0168 O 0 0 0 0 0 0 -0.1798 1.1178 -0.3170 N 0 0 0 0 0 0 -7.4170 0.9427 0.3526 C 0 0 2 0 0 0 -7.3526 0.1395 1.0897 H 0 0 0 0 0 0 -7.8463 0.4721 -1.0466 C 0 0 2 0 0 0 -7.0073 0.4189 -1.7424 H 0 0 0 0 0 0 -8.8751 1.5169 -1.4614 C 0 0 2 0 0 0 -8.3727 2.3395 -1.9738 H 0 0 0 0 0 0 -9.4304 1.9967 -0.1135 C 0 0 1 0 0 0 -10.1660 1.2802 0.2586 H 0 0 0 0 0 0 -8.2885 1.9709 0.7334 O 0 0 0 0 0 0 -9.9984 3.4268 -0.1463 C 0 0 0 0 0 0 -10.8584 3.6391 0.9556 O 0 0 0 0 0 0 -9.8656 0.9221 -2.3014 O 0 0 0 0 0 0 -8.5058 -0.7741 -1.0183 O 0 0 0 0 0 0 -3.7534 3.9140 0.3897 H 0 0 0 0 0 0 -6.4493 3.6023 0.6560 H 0 0 0 0 0 0 -3.4458 -2.0420 -0.3826 H 0 0 0 0 0 0 -0.4042 0.1322 -0.4009 H 0 0 0 0 0 0 0.7436 1.5065 -0.3615 H 0 0 0 0 0 0 -9.1936 4.1630 -0.1509 H 0 0 0 0 0 0 -10.5818 3.5803 -1.0546 H 0 0 0 0 0 0 -11.0575 4.5606 1.0258 H 0 0 0 0 0 0 -10.5734 1.5377 -2.4269 H 0 0 0 0 0 0 -9.2374 -0.6351 -1.6173 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 M END > ZINC03653625 > 13_S_21_3_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > -53.4952 > 0.00014877 > 1 > 13_S_21_3_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 13_S_21_3_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC03653625-1561 $$$$ ZINC03653630 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -2.9525 3.1401 5.0487 C 0 0 0 0 0 0 -3.8228 4.0242 5.3802 N 0 0 0 0 0 0 -4.3708 4.8388 4.4046 C 0 0 0 0 0 0 -5.5028 5.9958 4.8011 S 0 0 0 0 0 0 -3.9212 4.6617 2.9674 C 0 0 0 0 0 0 -2.9283 3.6191 2.7844 C 0 0 0 0 0 0 -2.4499 2.8795 3.7145 N 0 0 0 0 0 0 -2.6410 3.6184 1.3682 C 0 0 0 0 0 0 -1.7870 2.8334 0.6868 C 0 0 0 0 0 0 -0.8421 1.7925 1.2353 C 0 0 2 0 0 0 -0.2652 2.1841 2.0753 H 0 0 0 0 0 0 0.0621 1.5013 0.0459 C 0 0 2 0 0 0 0.9715 2.1005 0.1129 H 0 0 0 0 0 0 -0.7754 1.9324 -1.1719 C 0 0 1 0 0 0 -1.3893 1.0974 -1.5152 H 0 0 0 0 0 0 -1.6400 2.9482 -0.6678 O 0 0 0 0 0 0 0.0779 2.4951 -2.3206 C 0 0 0 0 0 0 -0.6931 2.6046 -3.5038 O 0 0 0 0 0 0 0.3682 0.1257 0.0767 O 0 0 0 0 0 0 -1.5504 0.6241 1.6350 O 0 0 0 0 0 0 -3.4585 4.6078 0.8516 N 0 0 0 0 0 0 -3.5582 4.8513 -0.1311 H 0 0 0 0 0 0 -4.2064 5.2117 1.8309 N 0 0 0 0 0 0 -2.5504 2.5219 5.8561 H 0 0 0 0 0 0 0.5051 3.4621 -2.0531 H 0 0 0 0 0 0 0.9084 1.8161 -2.5208 H 0 0 0 0 0 0 -0.1363 2.8944 -4.2107 H 0 0 0 0 0 0 -0.3571 -0.2305 0.5921 H 0 0 0 0 0 0 -2.0211 0.8511 2.4289 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 23 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 M END > ZINC03653630 > 10_S_20_9_12_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > 61.9159 > 9.21585e-05 > 1 > 10_S_20_9_12_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > 10_S_20_9_12_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > ZINC03653630-1562 $$$$ ZINC03653632 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.5111 3.1556 -3.0780 C 0 0 0 0 0 0 4.1870 3.8931 -2.1822 C 0 0 0 0 0 0 5.3682 4.7553 -2.2813 C 0 0 0 0 0 0 6.2262 4.9195 -3.6998 S 0 0 0 0 0 0 5.7353 5.4335 -1.1297 N 0 0 0 0 0 0 5.0335 5.2940 -0.0511 C 0 0 0 0 0 0 3.8462 4.4821 0.1503 N 0 0 0 0 0 0 3.5265 3.8405 -0.9210 C 0 0 0 0 0 0 2.4240 2.9504 -1.1400 N 0 0 0 0 0 0 2.4281 2.5558 -2.4660 N 0 0 0 0 0 0 1.5173 2.5261 -2.9315 H 0 0 0 0 0 0 1.2326 2.7623 -0.2566 C 0 0 2 0 0 0 1.2485 3.6158 0.4244 H 0 0 0 0 0 0 1.2487 1.3993 0.4504 C 0 0 2 0 0 0 2.0334 0.7658 0.0324 H 0 0 0 0 0 0 -0.1488 0.8565 0.1505 C 0 0 2 0 0 0 -0.1673 -0.2342 0.1161 H 0 0 0 0 0 0 -0.5168 1.5008 -1.1876 C 0 0 1 0 0 0 -1.5958 1.6203 -1.2994 H 0 0 0 0 0 0 0.0989 2.7887 -1.0768 O 0 0 0 0 0 0 0.0173 0.6835 -2.3842 C 0 0 0 0 0 0 -0.1262 1.4270 -3.5808 O 0 0 0 0 0 0 -1.0727 1.3000 1.1404 O 0 0 0 0 0 0 1.3430 1.4931 1.8543 O 0 0 0 0 0 0 3.6838 3.0149 -4.1361 H 0 0 0 0 0 0 5.3794 5.8586 0.8188 H 0 0 0 0 0 0 1.0545 0.3758 -2.2516 H 0 0 0 0 0 0 -0.5617 -0.2369 -2.4739 H 0 0 0 0 0 0 -0.0856 0.8369 -4.3211 H 0 0 0 0 0 0 -1.2757 2.2076 0.9464 H 0 0 0 0 0 0 0.4372 1.4089 2.1489 H 0 0 0 0 0 0 1 10 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 24 31 1 0 0 0 M END > ZINC03653632 > 12_S_20_9_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 65.0283 > 0.000116017 > 1 > 12_S_20_9_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_9_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC03653632-1563 $$$$ ZINC03654614 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.1210 3.1864 2.3324 C 0 0 0 0 0 0 -0.3267 3.8716 3.4790 C 0 0 0 0 0 0 -0.2381 5.2734 3.5449 C 0 0 0 0 0 0 0.2955 5.9924 2.4608 C 0 0 0 0 0 0 0.7418 5.3082 1.3134 C 0 0 0 0 0 0 0.6664 3.9021 1.2350 C 0 0 0 0 0 0 1.1296 3.3227 0.0718 O 0 0 0 0 0 0 1.2649 1.9362 0.0279 C 0 0 2 0 0 0 1.8398 1.5871 0.8901 H 0 0 0 0 0 0 1.9845 1.6098 -1.2992 C 0 0 2 0 0 0 1.4091 2.0343 -2.1246 H 0 0 0 0 0 0 2.0848 0.0844 -1.4103 C 0 0 1 0 0 0 2.7030 -0.3040 -0.5973 H 0 0 0 0 0 0 0.6876 -0.5314 -1.3515 C 0 0 2 0 0 0 0.0855 -0.1938 -2.1971 H 0 0 0 0 0 0 0.0317 -0.1056 -0.0196 C 0 0 1 0 0 0 0.6187 -0.4836 0.8202 H 0 0 0 0 0 0 0.0086 1.3229 -0.0046 O 0 0 0 0 0 0 -1.4223 -0.5808 0.1190 C 0 0 0 0 0 0 -1.8486 -0.4182 1.4613 O 0 0 0 0 0 0 0.8910 -1.9224 -1.4498 O 0 0 0 0 0 0 2.6985 -0.2424 -2.6416 O 0 0 0 0 0 0 3.3121 2.1008 -1.3188 O 0 0 0 0 0 0 -0.6678 5.9295 4.6475 F 0 0 0 0 0 0 0.0165 2.1114 2.3170 H 0 0 0 0 0 0 -0.7455 3.3222 4.3089 H 0 0 0 0 0 0 0.3585 7.0690 2.5121 H 0 0 0 0 0 0 1.1465 5.8688 0.4839 H 0 0 0 0 0 0 -2.0784 -0.0373 -0.5621 H 0 0 0 0 0 0 -1.4948 -1.6394 -0.1357 H 0 0 0 0 0 0 -2.7522 -0.6881 1.5265 H 0 0 0 0 0 0 1.5641 -2.0142 -2.1178 H 0 0 0 0 0 0 3.4301 0.3627 -2.7094 H 0 0 0 0 0 0 3.2631 3.0254 -1.1124 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC03654614 > 8_R_7_18_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 30.5697 > 0.000104161 > 1 > 8_R_7_18_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 8_R_7_18_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > ZINC03654614-1564 $$$$ ZINC03654696 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.0017 -1.2538 -3.5523 C 0 0 0 0 0 0 -0.0900 -0.6326 -2.3576 C 0 0 0 0 0 0 -0.6323 0.6390 -2.2196 N 0 0 0 0 0 0 -1.0359 1.3478 -3.3733 C 0 0 0 0 0 0 -1.4404 2.5080 -3.3253 O 0 0 0 0 0 0 -0.9499 0.6979 -4.5775 N 0 0 0 0 0 0 -0.4725 -0.5187 -4.6989 C 0 0 0 0 0 0 -0.4322 -1.0430 -5.9300 N 0 0 0 0 0 0 -0.6907 1.3547 -0.8825 C 0 0 2 0 0 0 -0.0155 2.2103 -0.9717 H 0 0 0 0 0 0 -0.3980 0.4608 0.3439 C 0 0 2 0 0 0 -0.9098 -0.4927 0.2096 H 0 0 0 0 0 0 -1.1377 1.2027 1.4518 C 0 0 2 0 0 0 -1.6632 0.5057 2.1059 H 0 0 0 0 0 0 -2.0810 2.1672 0.7066 C 0 0 1 0 0 0 -1.7261 3.1964 0.7927 H 0 0 0 0 0 0 -2.0025 1.7484 -0.6495 O 0 0 0 0 0 0 -3.5491 2.0465 1.1247 C 0 0 0 0 0 0 -4.2961 2.9871 0.3804 O 0 0 0 0 0 0 -0.1192 1.8571 2.1641 O 0 0 0 0 0 0 1.3824 0.2024 0.7153 S 0 5 0 0 0 0 0.4226 -2.2465 -3.6020 H 0 0 0 0 0 0 0.3009 -1.1702 -1.5086 H 0 0 0 0 0 0 -0.7685 -0.4631 -6.6826 H 0 0 0 0 0 0 -0.0459 -1.9566 -6.0956 H 0 0 0 0 0 0 -3.9207 1.0392 0.9341 H 0 0 0 0 0 0 -3.6639 2.2496 2.1898 H 0 0 0 0 0 0 -3.9446 2.9447 -0.5027 H 0 0 0 0 0 0 0.6559 1.3752 1.8153 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 M CHG 1 21 -1 M END > ZINC03654696 > 9_S_17_3_11_10 > 11_S_21_9_13_12 > 13_S_20_11_15_14 > 15_S_17_13_18_16 > -18.0965 > 9.67826e-05 > 1 > 9_S_17_3_11_10 > 11_S_21_9_13_12 > 13_S_20_11_15_14 > 15_S_17_13_18_16 > 9_S_17_3_11_10 > 11_S_21_9_13_12 > 13_S_20_11_15_14 > 15_S_17_13_18_16 > ZINC03654696-1565 $$$$ ZINC03654697 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 5.5652 3.9814 2.6251 C 0 0 0 0 0 0 4.4492 5.3985 2.8088 S 0 0 0 0 0 0 3.3733 5.3735 1.0785 S 0 0 0 0 0 0 2.0843 4.1120 1.3625 C 0 0 1 0 0 0 2.4996 3.3318 1.9993 H 0 0 0 0 0 0 0.8134 4.6954 1.9604 C 0 0 2 0 0 0 0.2240 3.8902 2.4022 H 0 0 0 0 0 0 0.0983 5.2315 0.7175 C 0 0 1 0 0 0 0.5422 6.1819 0.4147 H 0 0 0 0 0 0 0.3819 4.2501 -0.2789 O 0 0 0 0 0 0 1.5525 3.5442 0.0291 C 0 0 2 0 0 0 2.2701 3.5981 -0.7935 H 0 0 0 0 0 0 1.2145 2.0721 0.1542 N 0 0 0 0 0 0 -0.0803 1.5845 0.0327 C 0 0 0 0 0 0 -0.3607 0.2644 0.1083 C 0 0 0 0 0 0 0.7599 -0.6248 0.3096 C 0 0 0 0 0 0 1.9844 -0.1588 0.4059 N 0 0 0 0 0 0 2.2858 1.1713 0.3230 C 0 0 0 0 0 0 3.4436 1.5720 0.4030 O 0 0 0 0 0 0 0.5950 -1.9491 0.4015 N 0 0 0 0 0 0 -1.4208 5.3706 0.9012 C 0 0 0 0 0 0 -1.9759 6.1031 -0.1748 O 0 0 0 0 0 0 1.0632 5.6863 2.9453 O 0 0 0 0 0 0 6.2024 4.1114 1.7503 H 0 0 0 0 0 0 6.2006 3.8826 3.5051 H 0 0 0 0 0 0 4.9979 3.0581 2.5019 H 0 0 0 0 0 0 -0.9100 2.2559 -0.1298 H 0 0 0 0 0 0 -1.3832 -0.0716 0.0156 H 0 0 0 0 0 0 -0.3123 -2.3785 0.3198 H 0 0 0 0 0 0 1.4232 -2.5110 0.5330 H 0 0 0 0 0 0 -1.8993 4.3947 0.9868 H 0 0 0 0 0 0 -1.6271 5.9149 1.8243 H 0 0 0 0 0 0 -2.8969 6.2407 -0.0129 H 0 0 0 0 0 0 1.8844 6.1139 2.7246 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 21 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC03654697 > 4_S_3_11_6_5 > 6_S_23_4_8_7 > 8_S_10_6_21_9 > 11_S_10_13_4_12 > 0.465042 > 7.36509e-05 > 1 > 4_S_3_11_6_5 > 6_S_23_4_8_7 > 8_S_10_6_21_9 > 11_S_10_13_4_12 > 4_S_3_11_6_5 > 6_S_23_4_8_7 > 8_S_10_6_21_9 > 11_S_10_13_4_12 > ZINC03654697-1566 $$$$ ZINC03654698 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.5031 4.2513 -0.3204 C 0 0 0 0 0 0 -0.9937 4.3932 0.6703 S 0 0 0 0 0 0 -0.7984 2.5403 1.5005 S 0 0 0 0 0 0 0.1555 1.5987 0.2680 C 0 0 1 0 0 0 -0.1950 1.8792 -0.7254 H 0 0 0 0 0 0 1.6621 1.8118 0.3474 C 0 0 2 0 0 0 1.9505 2.7572 -0.1137 H 0 0 0 0 0 0 2.2141 0.5889 -0.4067 C 0 0 1 0 0 0 3.1516 0.2479 0.0363 H 0 0 0 0 0 0 1.2075 -0.4204 -0.2787 O 0 0 0 0 0 0 0.0733 0.0747 0.3729 C 0 0 2 0 0 0 0.0556 -0.2948 1.4018 H 0 0 0 0 0 0 -1.1467 -0.4641 -0.3481 N 0 0 0 0 0 0 -1.1162 -0.8115 -1.6933 C 0 0 0 0 0 0 -2.1988 -1.2823 -2.3565 C 0 0 0 0 0 0 -3.4705 -1.4472 -1.6642 C 0 0 0 0 0 0 -4.5129 -1.8510 -2.1731 O 0 0 0 0 0 0 -3.4452 -1.0984 -0.3179 N 0 0 0 0 0 0 -4.2999 -1.2113 0.2023 H 0 0 0 0 0 0 -2.3423 -0.6220 0.3762 C 0 0 0 0 0 0 -2.4394 -0.3573 1.5690 O 0 0 0 0 0 0 2.4257 0.8725 -1.9080 C 0 0 0 0 0 0 3.1967 -0.1584 -2.4905 O 0 0 0 0 0 0 2.1515 1.8039 1.6834 O 0 0 0 0 0 0 -3.3494 3.9979 0.3187 H 0 0 0 0 0 0 -2.7181 5.1954 -0.8208 H 0 0 0 0 0 0 -2.3951 3.4724 -1.0750 H 0 0 0 0 0 0 -0.1971 -0.7194 -2.2517 H 0 0 0 0 0 0 -2.1292 -1.5427 -3.4027 H 0 0 0 0 0 0 1.4773 0.9841 -2.4339 H 0 0 0 0 0 0 2.9760 1.8052 -2.0395 H 0 0 0 0 0 0 3.2900 0.0001 -3.4182 H 0 0 0 0 0 0 3.0822 1.9723 1.6826 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 M END > ZINC03654698 > 4_S_3_11_6_5 > 6_S_24_4_8_7 > 8_S_10_6_22_9 > 11_S_10_13_4_12 > 9.83294 > 6.94662e-05 > 1 > 4_S_3_11_6_5 > 6_S_24_4_8_7 > 8_S_10_6_22_9 > 11_S_10_13_4_12 > 4_S_3_11_6_5 > 6_S_24_4_8_7 > 8_S_10_6_22_9 > 11_S_10_13_4_12 > ZINC03654698-1567 $$$$ ZINC03663179 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.7301 1.9902 0.4027 C 0 0 0 0 0 0 1.5236 2.6775 0.1118 C 0 0 0 0 0 0 1.5482 4.1036 -0.0611 C 0 0 0 0 0 0 2.7590 4.8198 0.1034 C 0 0 0 0 0 0 3.9234 4.1026 0.4054 C 0 0 0 0 0 0 3.9101 2.7338 0.5442 C 0 0 0 0 0 0 5.1603 2.2926 0.8284 O 0 0 0 0 0 0 5.9752 3.4383 0.8637 C 0 0 0 0 0 0 5.1826 4.5675 0.5954 O 0 0 0 0 0 0 0.3503 4.8704 -0.4328 N 0 3 0 0 0 0 -0.2031 4.5923 -1.4921 O 0 0 0 0 0 0 -0.0446 5.7226 0.3529 O 0 5 0 0 0 0 0.3019 1.8478 0.0214 C 0 0 0 0 0 0 -0.8624 2.3172 0.3194 N 0 0 0 0 0 0 -1.7718 1.3115 0.0692 N 0 0 0 0 0 0 -3.1013 1.5590 0.1748 C 0 0 0 0 0 0 -4.4622 3.0640 0.6024 H 0 0 0 0 0 0 -3.9773 0.5566 -0.0635 N 0 0 0 0 0 0 -5.4119 0.5620 -0.0205 N 0 3 0 0 0 0 -5.9575 1.6182 0.2724 O 0 0 0 0 0 0 -5.9300 -0.5113 -0.2859 O 0 5 0 0 0 0 2.7625 0.9183 0.5352 H 0 0 0 0 0 0 2.7893 5.8936 -0.0153 H 0 0 0 0 0 0 6.4324 3.5361 1.8497 H 0 0 0 0 0 0 6.7624 3.3549 0.1126 H 0 0 0 0 0 0 0.4515 0.8115 -0.2951 H 0 0 0 0 0 0 -1.4086 0.4109 -0.2200 H 0 0 0 0 0 0 -3.6630 -0.3671 -0.3136 H 0 0 0 0 0 0 -3.4824 2.8061 0.5123 N 0 3 0 0 0 0 -2.7699 3.5162 0.6483 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 18 1 0 0 0 16 29 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 29 30 1 0 0 0 M CHG 5 10 1 12 -1 19 1 21 -1 29 1 M END > ZINC03663179 > 33.8055 > 6.76924e-05 > 1 > ZINC03663179-1568 $$$$ ZINC03670033 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -8.9741 -0.8479 -1.1592 C 0 0 0 0 0 0 -8.3988 -1.6280 0.0401 C 0 0 0 0 0 0 -8.8953 -3.0823 -0.0306 C 0 0 0 0 0 0 -8.8731 -1.0052 1.3687 C 0 0 0 0 0 0 -6.9330 -1.6707 -0.0211 N 0 0 0 0 0 0 -6.0802 -0.5823 0.0123 C 0 0 0 0 0 0 -6.3850 0.6094 0.0991 O 0 0 0 0 0 0 -4.8111 -1.0245 -0.0662 O 0 0 0 0 0 0 -3.9739 0.0681 -0.0354 N 0 0 0 0 0 0 -2.6404 -0.0756 -0.1178 C 0 0 0 0 0 0 -2.6685 -2.1492 -0.2746 H 0 0 0 0 0 0 -1.7994 1.1268 -0.0865 C 0 0 0 0 0 0 -0.3836 1.1090 0.0923 C 0 0 0 0 0 0 0.0979 2.3186 0.0560 N 0 0 0 0 0 0 -1.0258 3.1386 -0.1377 O 0 0 0 0 0 0 -2.1969 2.3659 -0.2254 N 0 0 0 0 0 0 0.4400 -0.0163 0.2507 N 0 0 0 0 0 0 -8.6322 -1.2579 -2.1102 H 0 0 0 0 0 0 -10.0645 -0.8872 -1.1652 H 0 0 0 0 0 0 -8.7004 0.2074 -1.1354 H 0 0 0 0 0 0 -8.5196 -3.6805 0.8008 H 0 0 0 0 0 0 -9.9849 -3.1293 0.0100 H 0 0 0 0 0 0 -8.5898 -3.5711 -0.9569 H 0 0 0 0 0 0 -8.5970 0.0462 1.4540 H 0 0 0 0 0 0 -9.9598 -1.0504 1.4563 H 0 0 0 0 0 0 -8.4589 -1.5282 2.2315 H 0 0 0 0 0 0 -6.4998 -2.5783 -0.0955 H 0 0 0 0 0 0 -4.4834 0.9521 0.0305 H 0 0 0 0 0 0 0.8172 -0.0186 1.1937 H 0 0 0 0 0 0 1.2866 0.1400 -0.2900 H 0 0 0 0 0 0 -2.1080 -1.3100 -0.2326 N 0 3 0 0 0 0 -1.0855 -1.3680 -0.2135 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 12 1 0 0 0 10 31 2 0 0 0 11 31 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC03670033 > -5.86383 > 0.000127755 > 1 > ZINC03670033-1569 $$$$ ZINC03671776 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.2431 3.4380 3.6046 C 0 0 0 0 0 0 2.0861 2.2244 2.6563 C 0 0 0 0 0 0 2.0751 0.9996 3.5992 C 0 0 0 0 0 0 3.3334 2.1183 1.7624 C 0 0 0 0 0 0 0.8310 2.3203 1.7859 C 0 0 0 0 0 0 -0.0861 1.3884 1.3336 C 0 0 0 0 0 0 -1.0991 2.0445 0.6321 N 0 0 0 0 0 0 -0.8153 3.2953 0.5404 N 0 0 0 0 0 0 0.3532 3.4936 1.1884 N 0 0 0 0 0 0 0.8845 4.8004 1.1602 C 0 0 0 0 0 0 0.2271 5.9169 1.7558 C 0 0 0 0 0 0 0.9257 7.0048 1.5719 N 0 0 0 0 0 0 2.0475 6.5849 0.8372 O 0 0 0 0 0 0 1.9927 5.2028 0.5877 N 0 0 0 0 0 0 -0.9840 5.9316 2.4634 N 0 0 0 0 0 0 -0.0855 -0.1020 1.4453 C 0 0 0 0 0 0 0.9085 -0.8060 1.2688 O 0 0 0 0 0 0 -1.2857 -0.6095 1.7509 N 0 0 0 0 0 0 -1.4744 -1.9847 1.9033 N 0 0 0 0 0 0 1.3356 3.6122 4.1841 H 0 0 0 0 0 0 3.0545 3.2863 4.3176 H 0 0 0 0 0 0 2.4996 4.3603 3.0906 H 0 0 0 0 0 0 2.2166 0.0588 3.0753 H 0 0 0 0 0 0 2.8949 1.0374 4.3175 H 0 0 0 0 0 0 1.1494 0.9388 4.1723 H 0 0 0 0 0 0 3.4472 2.9848 1.1124 H 0 0 0 0 0 0 4.2457 2.0357 2.3543 H 0 0 0 0 0 0 3.2809 1.2379 1.1199 H 0 0 0 0 0 0 -1.5737 5.1136 2.5128 H 0 0 0 0 0 0 -1.3815 6.8102 2.7600 H 0 0 0 0 0 0 -2.0727 0.0202 1.8284 H 0 0 0 0 0 0 -1.8072 -2.3725 1.0221 H 0 0 0 0 0 0 -0.5609 -2.4029 2.0858 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03671776 > 35.2753 > 0.000106605 > 1 > ZINC03671776-1570 $$$$ ZINC03672242 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.0347 -4.2661 0.1790 C 0 0 0 0 0 0 -3.6126 -2.8156 0.0713 C 0 0 0 0 0 0 -2.7381 -2.4069 -0.9552 C 0 0 0 0 0 0 -2.3444 -1.0587 -1.0531 C 0 0 0 0 0 0 -2.8165 -0.1039 -0.1285 C 0 0 0 0 0 0 -3.6857 -0.5219 0.9026 C 0 0 0 0 0 0 -4.0836 -1.8688 1.0023 C 0 0 0 0 0 0 -2.4170 1.2959 -0.2392 C 0 0 0 0 0 0 -1.2032 1.9348 -0.1954 C 0 0 0 0 0 0 -1.4296 3.3092 -0.3411 N 0 0 0 0 0 0 -2.6978 3.5243 -0.4844 N 0 0 0 0 0 0 -3.3276 2.3261 -0.4279 N 0 0 0 0 0 0 -4.7327 2.2625 -0.5805 C 0 0 0 0 0 0 -5.6397 3.1373 0.0918 C 0 0 0 0 0 0 -6.8712 2.8559 -0.2390 N 0 0 0 0 0 0 -6.7603 1.7826 -1.1380 O 0 0 0 0 0 0 -5.4136 1.4330 -1.3335 N 0 0 0 0 0 0 -5.3500 4.1630 1.0048 N 0 0 0 0 0 0 0.1546 1.3324 -0.0094 C 0 0 0 0 0 0 0.3642 0.1260 0.1128 O 0 0 0 0 0 0 1.1406 2.2383 0.0116 N 0 0 0 0 0 0 2.4739 1.8608 0.1875 N 0 0 0 0 0 0 -3.3303 -4.8166 0.8029 H 0 0 0 0 0 0 -5.0273 -4.3514 0.6221 H 0 0 0 0 0 0 -4.0643 -4.7365 -0.8042 H 0 0 0 0 0 0 -2.3623 -3.1241 -1.6704 H 0 0 0 0 0 0 -1.6702 -0.7596 -1.8423 H 0 0 0 0 0 0 -4.0521 0.1906 1.6267 H 0 0 0 0 0 0 -4.7494 -2.1712 1.7976 H 0 0 0 0 0 0 -4.4025 4.4175 1.2430 H 0 0 0 0 0 0 -6.0951 4.7242 1.3893 H 0 0 0 0 0 0 0.8969 3.2158 -0.0863 H 0 0 0 0 0 0 2.4792 0.9592 0.6666 H 0 0 0 0 0 0 2.9003 1.7141 -0.7256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC03672242 > 31.7447 > 0.000141551 > 1 > ZINC03672242-1571 $$$$ ZINC03775763 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.7003 3.9387 -0.4135 C 0 0 0 0 0 0 2.4258 4.1284 0.1875 C 0 0 0 0 0 0 2.0871 5.2877 0.8283 C 0 0 0 0 0 0 3.0623 6.4107 0.9175 C 0 0 0 0 0 0 2.7587 7.8578 1.6757 S 0 0 0 0 0 0 4.2566 6.1400 0.3116 N 0 0 0 0 0 0 4.9360 6.8815 0.3537 H 0 0 0 0 0 0 4.6064 4.9376 -0.3499 C 0 0 0 0 0 0 5.8610 4.8121 -0.9112 N 0 0 0 0 0 0 0.7824 5.1754 1.3129 N 0 0 0 0 0 0 0.4137 3.9529 0.9253 C 0 0 0 0 0 0 1.3521 3.2540 0.2584 N 0 0 0 0 0 0 1.2651 1.8716 -0.2993 C 0 0 1 0 0 0 1.4630 1.9827 -1.3669 H 0 0 0 0 0 0 2.2417 0.9358 0.4266 C 0 0 1 0 0 0 2.7556 1.4356 1.2501 H 0 0 0 0 0 0 1.3361 -0.1920 0.9321 C 0 0 1 0 0 0 1.1175 -0.0342 1.9900 H 0 0 0 0 0 0 0.0535 -0.0272 0.1026 C 0 0 2 0 0 0 0.1781 -0.4994 -0.8746 H 0 0 0 0 0 0 -0.0169 1.3804 -0.0613 O 0 0 0 0 0 0 -1.2219 -0.5179 0.8115 C 0 0 0 0 0 0 -2.2470 -0.7520 -0.1337 O 0 0 0 0 0 0 1.9628 -1.4602 0.7335 O 0 0 0 0 0 0 3.1742 0.3574 -0.4584 O 0 0 0 0 0 0 3.9072 2.9958 -0.9031 H 0 0 0 0 0 0 6.1408 3.9585 -1.3788 H 0 0 0 0 0 0 6.5696 5.5321 -0.8849 H 0 0 0 0 0 0 -0.5665 3.5522 1.1397 H 0 0 0 0 0 0 -1.0294 -1.4577 1.3300 H 0 0 0 0 0 0 -1.5498 0.2036 1.5611 H 0 0 0 0 0 0 -3.0746 -0.8328 0.3163 H 0 0 0 0 0 0 1.3312 -2.1438 0.9074 H 0 0 0 0 0 0 3.0833 -0.5770 -0.2605 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 M END > ZINC03775763 > 13_R_21_12_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > 60.4756 > 8.60523e-05 > 1 > 13_R_21_12_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > 13_R_21_12_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > ZINC03775763-1572 $$$$ ZINC03775763 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.7483 3.7450 -0.1461 C 0 0 0 0 0 0 2.3098 3.8502 0.1066 C 0 0 0 0 0 0 1.7900 5.0028 0.6347 C 0 0 0 0 0 0 2.6284 6.1711 0.9760 C 0 0 0 0 0 0 2.0027 7.5646 1.6206 S 0 0 0 0 0 0 3.9524 5.9811 0.7080 N 0 0 0 0 0 0 4.5569 6.7607 0.9269 H 0 0 0 0 0 0 4.5329 4.8079 0.1598 C 0 0 0 0 0 0 5.8995 4.7743 -0.0506 N 0 0 0 0 0 0 0.1893 3.6320 0.2947 C 0 0 0 0 0 0 1.3006 2.9454 -0.1109 N 0 0 0 0 0 0 1.3406 1.5777 -0.7082 C 0 0 1 0 0 0 1.6510 1.7215 -1.7456 H 0 0 0 0 0 0 2.2572 0.6537 0.1110 C 0 0 1 0 0 0 2.5096 1.1097 1.0698 H 0 0 0 0 0 0 1.3904 -0.5873 0.3019 C 0 0 1 0 0 0 1.6230 -1.1118 1.2306 H 0 0 0 0 0 0 -0.0364 -0.0166 0.2961 C 0 0 2 0 0 0 -0.7690 -0.7538 -0.0358 H 0 0 0 0 0 0 0.0508 1.0553 -0.6416 O 0 0 0 0 0 0 -0.4547 0.5574 1.6677 C 0 0 0 0 0 0 -1.6944 1.2324 1.5543 O 0 0 0 0 0 0 1.5982 -1.4805 -0.7911 O 0 0 0 0 0 0 3.4105 0.2736 -0.5964 O 0 0 0 0 0 0 4.1402 2.8251 -0.5652 H 0 0 0 0 0 0 6.3627 3.9575 -0.4369 H 0 0 0 0 0 0 6.5373 5.5359 0.1495 H 0 0 0 0 0 0 -0.7998 3.1951 0.2383 H 0 0 0 0 0 0 -0.5525 -0.2466 2.3993 H 0 0 0 0 0 0 0.2891 1.2495 2.0626 H 0 0 0 0 0 0 -2.3662 0.6051 1.3176 H 0 0 0 0 0 0 0.9911 -2.2058 -0.7267 H 0 0 0 0 0 0 3.1278 -0.5289 -1.0410 H 0 0 0 0 0 0 0.4288 4.8610 0.7584 N 0 3 0 0 0 0 -0.2298 5.5472 1.1134 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 34 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03775763 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 80.3433 > 0.000107334 > 1 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > ZINC03775763-1573 $$$$ ZINC03775933 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.2277 -1.2379 -1.2926 C 0 0 0 0 0 0 -3.6262 -0.9860 -0.6993 C 0 0 1 0 0 0 -4.3767 -1.5739 -1.2308 H 0 0 0 0 0 0 -3.5032 -1.4660 0.7560 C 0 0 2 0 0 0 -4.2644 -1.0440 1.4145 H 0 0 0 0 0 0 -2.0793 -1.0827 1.1666 C 0 0 2 0 0 0 -2.0708 -0.0379 1.4837 H 0 0 0 0 0 0 -1.2349 -1.2748 -0.1083 C 0 0 2 0 0 0 -0.7823 -2.2684 -0.0921 H 0 0 0 0 0 0 -0.1565 -0.3032 -0.2061 N 0 0 0 0 0 0 1.2021 -0.5128 -0.0650 C 0 0 0 0 0 0 1.7053 0.7942 -0.2162 C 0 0 0 0 0 0 3.1094 0.9132 -0.1207 C 0 0 0 0 0 0 3.8410 -0.2003 0.0981 N 0 0 0 0 0 0 3.2133 -1.3712 0.2138 C 0 0 0 0 0 0 1.9186 -1.6537 0.1551 N 0 0 0 0 0 0 4.0164 -2.4423 0.4226 N 0 0 0 0 0 0 3.7700 2.0741 -0.2341 N 0 0 0 0 0 0 0.6715 1.6925 -0.4290 N 0 0 0 0 0 0 -0.4411 1.0193 -0.4155 N 0 0 0 0 0 0 -1.6310 -1.9041 2.2345 O 0 0 0 0 0 0 -3.5486 -2.8784 0.8248 O 0 0 0 0 0 0 -4.0130 0.5048 -0.8159 C 0 0 0 0 0 0 -5.2983 0.7335 -0.2768 O 0 0 0 0 0 0 -1.9627 -0.5110 -2.0611 H 0 0 0 0 0 0 -2.2236 -2.2135 -1.7808 H 0 0 0 0 0 0 3.5798 -3.2976 0.7259 H 0 0 0 0 0 0 4.9721 -2.2628 0.6842 H 0 0 0 0 0 0 4.7776 2.0996 -0.2095 H 0 0 0 0 0 0 3.2767 2.9307 -0.4420 H 0 0 0 0 0 0 -2.1509 -1.7029 3.0012 H 0 0 0 0 0 0 -2.7924 -3.1144 1.3563 H 0 0 0 0 0 0 -3.2915 1.1465 -0.3087 H 0 0 0 0 0 0 -4.0208 0.8047 -1.8649 H 0 0 0 0 0 0 -5.5664 1.6192 -0.4771 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC03775933 > 2_R_4_23_1_3 > 4_R_22_6_2_5 > 6_S_21_4_8_7 > 8_R_10_6_1_9 > -41.6078 > 8.71271e-05 > 1 > 2_R_4_23_1_3 > 4_R_22_6_2_5 > 6_S_21_4_8_7 > 8_R_10_6_1_9 > 2_R_4_23_1_3 > 4_R_22_6_2_5 > 6_S_21_4_8_7 > 8_R_10_6_1_9 > ZINC03775933-1574 $$$$ ZINC03775933 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.3796 0.1393 -1.1204 C 0 0 0 0 0 0 -3.5012 -0.8035 -0.6585 C 0 0 1 0 0 0 -3.5689 -1.5942 -1.4090 H 0 0 0 0 0 0 -2.9879 -1.4127 0.6661 C 0 0 2 0 0 0 -3.4982 -0.9764 1.5275 H 0 0 0 0 0 0 -1.4835 -1.0952 0.7250 C 0 0 2 0 0 0 -1.3100 -0.3037 1.4574 H 0 0 0 0 0 0 -1.1177 -0.6087 -0.6859 C 0 0 2 0 0 0 -0.9986 -1.4707 -1.3465 H 0 0 0 0 0 0 0.1328 0.1419 -0.7210 N 0 0 0 0 0 0 1.3267 -0.1965 -0.1348 C 0 0 0 0 0 0 2.2043 0.7873 -0.5913 C 0 0 0 0 0 0 3.5303 0.6572 -0.1178 C 0 0 0 0 0 0 3.8323 -0.3780 0.7140 N 0 0 0 0 0 0 2.9043 -1.2730 1.0940 C 0 0 0 0 0 0 3.3018 -2.2733 1.9433 N 0 0 0 0 0 0 4.5237 1.4978 -0.4397 N 0 0 0 0 0 0 1.5238 1.6599 -1.4232 N 0 0 0 0 0 0 0.2871 1.2468 -1.5111 N 0 0 0 0 0 0 -0.7773 -2.2729 1.0823 O 0 0 0 0 0 0 -3.1704 -2.8235 0.6793 O 0 0 0 0 0 0 -4.8778 -0.1297 -0.5469 C 0 0 0 0 0 0 -5.8256 -1.1047 -0.1596 O 0 0 0 0 0 0 -2.4502 1.1021 -0.6115 H 0 0 0 0 0 0 -2.4097 0.3223 -2.1954 H 0 0 0 0 0 0 2.6708 -3.0022 2.2416 H 0 0 0 0 0 0 4.2707 -2.3261 2.2251 H 0 0 0 0 0 0 5.4687 1.3849 -0.1036 H 0 0 0 0 0 0 4.3538 2.2777 -1.0640 H 0 0 0 0 0 0 -1.5049 -2.9103 1.0151 H 0 0 0 0 0 0 -4.1029 -2.9714 0.5442 H 0 0 0 0 0 0 -4.8652 0.6838 0.1804 H 0 0 0 0 0 0 -5.1707 0.2962 -1.5081 H 0 0 0 0 0 0 -6.6954 -0.7287 -0.2096 H 0 0 0 0 0 0 1.6416 -1.2123 0.6850 N 0 3 0 0 0 0 0.8419 -1.8342 0.9436 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 2 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03775933 > 2_R_4_22_1_3 > 4_R_21_6_2_5 > 6_S_20_4_8_7 > 8_R_10_6_1_9 > -39.3104 > 0.000112809 > 1 > 2_R_4_22_1_3 > 4_R_21_6_2_5 > 6_S_20_4_8_7 > 8_R_10_6_1_9 > 2_R_4_22_1_3 > 4_R_21_6_2_5 > 6_S_20_4_8_7 > 8_R_10_6_1_9 > ZINC03775933-1575 $$$$ ZINC03776959 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -3.1802 7.9084 2.4516 C 0 0 0 0 0 0 -2.7493 9.2093 2.1180 C 0 0 0 0 0 0 -1.6601 9.4086 1.2344 C 0 0 0 0 0 0 -1.0003 8.2804 0.6986 C 0 0 0 0 0 0 -1.4412 6.9857 1.0241 C 0 0 0 0 0 0 -2.5267 6.7901 1.8987 C 0 0 0 0 0 0 -0.6227 5.5768 0.2846 S 0 0 0 0 0 0 0.7530 5.5265 0.7933 O 0 0 0 0 0 0 -1.4949 4.3981 0.3904 O 0 0 0 0 0 0 -0.4912 5.9805 -1.3800 N 0 0 2 0 0 0 -1.5721 5.7438 -2.3559 C 0 0 0 0 0 0 -2.9350 6.2769 -1.8308 C 0 0 0 0 0 0 -2.9282 7.6857 -1.6941 O 0 0 0 0 0 0 -1.1395 6.4588 -3.6633 C 0 0 0 0 0 0 -2.1717 6.4909 -4.6316 O 0 0 0 0 0 0 -1.6576 4.2137 -2.6094 C 0 0 0 0 0 0 -0.3675 3.6183 -2.5589 O 0 0 0 0 0 0 -1.2236 10.7704 0.8702 N 0 3 0 0 0 0 -1.8102 11.7213 1.3770 O 0 0 0 0 0 0 -0.2923 10.8884 0.0798 O 0 5 0 0 0 0 -4.0162 7.7700 3.1224 H 0 0 0 0 0 0 -3.2647 10.0618 2.5378 H 0 0 0 0 0 0 -0.1723 8.3950 0.0148 H 0 0 0 0 0 0 -2.8521 5.7869 2.1345 H 0 0 0 0 0 0 0.3378 5.5040 -1.7354 H 0 0 0 0 0 0 -3.7284 6.0143 -2.5327 H 0 0 0 0 0 0 -3.2244 5.8178 -0.8866 H 0 0 0 0 0 0 -2.8691 8.0456 -2.5689 H 0 0 0 0 0 0 -0.8362 7.4866 -3.4558 H 0 0 0 0 0 0 -0.2676 5.9627 -4.0939 H 0 0 0 0 0 0 -1.8028 6.7788 -5.4553 H 0 0 0 0 0 0 -2.2985 3.7181 -1.8793 H 0 0 0 0 0 0 -2.1115 4.0121 -3.5812 H 0 0 0 0 0 0 -0.2277 3.3302 -1.6647 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03776959 > -15.9993 > 0.000113396 > 1 > 10_S_7_11_25 > 10_S_7_11_25 > ZINC03776959-1576 $$$$ ZINC03777834 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 4.7659 2.9892 -2.0726 C 0 0 0 0 0 0 5.8082 2.8442 -2.8427 N 0 0 0 0 0 0 5.3071 2.2297 -3.9875 C 0 0 0 0 0 0 5.9577 1.8137 -5.2007 C 0 0 0 0 0 0 7.1405 1.9003 -5.5243 O 0 0 0 0 0 0 5.0711 1.2302 -6.1068 N 0 0 0 0 0 0 5.5189 0.9420 -6.9597 H 0 0 0 0 0 0 3.7136 1.0631 -5.8730 C 0 0 0 0 0 0 3.1111 1.4343 -4.7617 N 0 0 0 0 0 0 3.9503 2.0180 -3.8496 C 0 0 0 0 0 0 3.5987 2.4964 -2.6051 N 0 0 0 0 0 0 2.2363 2.4720 -2.0067 C 0 0 1 0 0 0 1.5481 2.7156 -2.8192 H 0 0 0 0 0 0 1.8671 1.1723 -1.3411 C 0 0 0 0 0 0 1.9760 -0.0593 -1.8676 C 0 0 0 0 0 0 1.6295 -1.1648 -1.1844 F 0 0 0 0 0 0 1.3771 1.5224 0.0327 C 0 0 1 0 0 0 2.1613 1.2675 0.7472 H 0 0 0 0 0 0 1.1976 3.0501 -0.0611 C 0 0 2 0 0 0 0.2115 3.2819 -0.4702 H 0 0 0 0 0 0 2.1959 3.4377 -1.0066 O 0 0 0 0 0 0 1.4255 3.7841 1.2693 C 0 0 0 0 0 0 0.9617 5.1178 1.1727 O 0 0 0 0 0 0 0.1727 0.8462 0.3500 O 0 0 0 0 0 0 2.9687 0.4932 -6.8220 N 0 0 0 0 0 0 4.8192 3.4587 -1.0989 H 0 0 0 0 0 0 2.3427 -0.2970 -2.8552 H 0 0 0 0 0 0 0.8649 3.2871 2.0626 H 0 0 0 0 0 0 2.4786 3.7646 1.5519 H 0 0 0 0 0 0 1.1277 5.5629 1.9899 H 0 0 0 0 0 0 0.3185 -0.0860 0.2485 H 0 0 0 0 0 0 3.3488 0.1868 -7.7036 H 0 0 0 0 0 0 1.9778 0.4030 -6.6496 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 24 31 1 0 0 0 25 32 1 0 0 0 25 33 1 0 0 0 M END > ZINC03777834 > 12_R_21_11_14_13 > 17_S_24_19_14_18 > 19_R_21_17_22_20 > 3.97195 > 6.48626e-05 > 1 > 12_R_21_11_14_13 > 17_S_24_19_14_18 > 19_R_21_17_22_20 > 12_R_21_11_14_13 > 17_S_24_19_14_18 > 19_R_21_17_22_20 > ZINC03777834-1577 $$$$ ZINC03777889 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.4689 -2.8846 1.7982 C 0 0 0 0 0 0 1.3499 -4.2723 2.0036 C 0 0 0 0 0 0 3.2429 -4.7087 0.6065 C 0 0 0 0 0 0 3.4140 -3.3246 0.3597 C 0 0 0 0 0 0 2.5086 -2.4131 0.9736 C 0 0 0 0 0 0 2.9144 -1.1571 0.5522 N 0 0 0 0 0 0 3.9798 -1.3927 -0.2458 C 0 0 0 0 0 0 4.3510 -2.6638 -0.4137 N 0 0 0 0 0 0 2.2803 0.1339 0.9642 C 0 0 1 0 0 0 2.5620 0.2764 2.0094 H 0 0 0 0 0 0 2.6121 1.3570 0.1428 C 0 0 0 0 0 0 3.8125 1.9598 0.0577 C 0 0 0 0 0 0 4.0037 3.0805 -0.6575 F 0 0 0 0 0 0 1.3052 1.8693 -0.3990 C 0 0 1 0 0 0 1.1904 1.5207 -1.4265 H 0 0 0 0 0 0 0.2842 1.1938 0.5340 C 0 0 2 0 0 0 0.1841 1.7685 1.4577 H 0 0 0 0 0 0 0.9084 -0.0543 0.8348 O 0 0 0 0 0 0 -1.0904 0.9512 -0.1087 C 0 0 0 0 0 0 -1.9896 0.4407 0.8596 O 0 0 0 0 0 0 1.2198 3.2782 -0.3347 O 0 0 0 0 0 0 4.0616 -5.6134 0.0569 N 0 0 0 0 0 0 0.7657 -2.1884 2.2438 H 0 0 0 0 0 0 0.5745 -4.7203 2.6171 H 0 0 0 0 0 0 4.5204 -0.5930 -0.7312 H 0 0 0 0 0 0 4.7313 1.6292 0.5194 H 0 0 0 0 0 0 -1.4847 1.8970 -0.4843 H 0 0 0 0 0 0 -1.0184 0.2686 -0.9559 H 0 0 0 0 0 0 -2.8722 0.5165 0.5269 H 0 0 0 0 0 0 2.0020 3.6530 -0.7203 H 0 0 0 0 0 0 4.7987 -5.2830 -0.5551 H 0 0 0 0 0 0 3.9719 -6.6111 0.1638 H 0 0 0 0 0 0 2.2309 -5.1184 1.4108 N 0 3 0 0 0 0 2.1001 -6.1161 1.5918 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 24 1 0 0 0 2 33 2 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 3 33 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC03777889 > 9_R_18_6_11_10 > 14_S_21_16_11_15 > 16_R_18_14_19_17 > 60.2457 > 0.000167625 > 1 > 9_R_18_6_11_10 > 14_S_21_16_11_15 > 16_R_18_14_19_17 > 9_R_18_6_11_10 > 14_S_21_16_11_15 > 16_R_18_14_19_17 > ZINC03777889-1578 $$$$ ZINC03777895 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.4049 4.8654 3.1350 C 0 0 0 0 0 0 1.4532 4.8878 2.3700 C 0 0 0 0 0 0 0.2970 4.9290 1.4450 C 0 0 1 0 0 0 -0.4709 4.2558 1.8290 H 0 0 0 0 0 0 -0.2196 6.3423 1.1945 C 0 0 1 0 0 0 -0.1458 6.9854 2.0741 H 0 0 0 0 0 0 0.6277 6.8545 -0.0039 C 0 0 2 0 0 0 -0.0232 7.2618 -0.7801 H 0 0 0 0 0 0 1.3085 5.6947 -0.4977 O 0 0 0 0 0 0 0.6643 4.5719 -0.0014 C 0 0 1 0 0 0 -0.2096 4.3456 -0.6170 H 0 0 0 0 0 0 1.5531 3.3798 -0.1390 N 0 0 0 0 0 0 2.8601 3.3316 -0.4751 C 0 0 0 0 0 0 3.4293 2.1242 -0.5391 N 0 0 0 0 0 0 2.3610 1.3072 -0.2195 C 0 0 0 0 0 0 1.1785 2.0601 0.0334 C 0 0 0 0 0 0 -0.0250 1.4130 0.3747 C 0 0 0 0 0 0 -0.0281 0.0066 0.4582 C 0 0 0 0 0 0 2.2915 -0.1027 -0.1209 C 0 0 0 0 0 0 3.3694 -0.8609 -0.3527 N 0 0 0 0 0 0 1.6886 7.8993 0.3938 C 0 0 0 0 0 0 2.1722 8.5565 -0.7614 O 0 0 0 0 0 0 -1.5853 6.2403 0.8268 O 0 0 0 0 0 0 3.2290 4.8626 3.8153 H 0 0 0 0 0 0 3.4197 4.2343 -0.6799 H 0 0 0 0 0 0 -0.9255 1.9842 0.5677 H 0 0 0 0 0 0 -0.9078 -0.5757 0.7141 H 0 0 0 0 0 0 3.3759 -1.8680 -0.3624 H 0 0 0 0 0 0 4.2266 -0.3943 -0.6272 H 0 0 0 0 0 0 1.2467 8.6551 1.0443 H 0 0 0 0 0 0 2.5098 7.4377 0.9432 H 0 0 0 0 0 0 2.8331 9.1857 -0.5120 H 0 0 0 0 0 0 -1.9044 7.1008 0.5899 H 0 0 0 0 0 0 1.1128 -0.6863 0.2105 N 0 3 0 0 0 0 1.0579 -1.7046 0.2851 H 0 0 0 0 0 0 1 2 3 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 21 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 18 34 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03777895 > 3_S_10_5_2_4 > 5_S_23_7_3_6 > 7_R_9_5_21_8 > 10_R_9_12_3_11 > 69.234 > 6.21292e-05 > 1 > 3_S_10_5_2_4 > 5_S_23_7_3_6 > 7_R_9_5_21_8 > 10_R_9_12_3_11 > 3_S_10_5_2_4 > 5_S_23_7_3_6 > 7_R_9_5_21_8 > 10_R_9_12_3_11 > ZINC03777895-1579 $$$$ ZINC03778156 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.1183 2.8897 1.1071 C 0 0 0 0 0 0 -0.6602 1.5505 1.2115 O 0 0 0 0 0 0 -0.1607 1.1182 2.4227 C 0 0 0 0 0 0 -0.0668 1.9432 3.5711 C 0 0 0 0 0 0 0.4595 1.4375 4.7737 C 0 0 0 0 0 0 0.9134 0.1068 4.8472 C 0 0 0 0 0 0 0.7931 -0.7270 3.7150 C 0 0 0 0 0 0 0.2681 -0.2276 2.4972 C 0 0 0 0 0 0 0.1427 -0.9889 1.3533 O 0 0 0 0 0 0 0.5614 -2.3446 1.3893 C 0 0 0 0 0 0 1.4579 -0.4188 6.1446 C 0 0 0 0 0 0 0.7492 -0.3850 7.1506 O 0 0 0 0 0 0 2.7255 -0.8878 6.1640 N 0 0 0 0 0 0 3.6678 -0.9100 5.0397 C 0 0 0 0 0 0 4.9949 -1.4051 5.6217 C 0 0 1 0 0 0 5.6315 -0.5569 5.8826 H 0 0 0 0 0 0 4.5931 -2.1528 6.8851 C 0 0 0 0 0 0 3.3516 -1.4043 7.3853 C 0 0 1 0 0 0 2.6793 -2.0939 7.8989 H 0 0 0 0 0 0 3.7428 -0.2472 8.3191 C 0 0 0 0 0 0 4.3552 0.7271 7.8969 O 0 0 0 0 0 0 3.4140 -0.3420 9.6001 N 0 0 0 0 0 0 5.6717 -2.2657 4.7315 O 0 0 0 0 0 0 -0.3145 3.6022 1.2964 H 0 0 0 0 0 0 -1.9446 3.0831 1.7924 H 0 0 0 0 0 0 -1.4824 3.0660 0.0950 H 0 0 0 0 0 0 -0.3943 2.9709 3.5571 H 0 0 0 0 0 0 0.5196 2.0751 5.6451 H 0 0 0 0 0 0 1.1016 -1.7565 3.8049 H 0 0 0 0 0 0 0.4013 -2.7950 0.4098 H 0 0 0 0 0 0 1.6241 -2.4284 1.6204 H 0 0 0 0 0 0 -0.0152 -2.9206 2.1143 H 0 0 0 0 0 0 3.3089 -1.6064 4.2822 H 0 0 0 0 0 0 3.7725 0.0747 4.5809 H 0 0 0 0 0 0 5.4012 -2.1977 7.6171 H 0 0 0 0 0 0 4.3162 -3.1799 6.6429 H 0 0 0 0 0 0 2.8686 -1.1195 9.9350 H 0 0 0 0 0 0 3.6610 0.4251 10.2045 H 0 0 0 0 0 0 6.0398 -1.7501 4.0284 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03778156 > 15_R_23_14_17_16 > 18_S_13_20_17_19 > -25.1106 > 9.38514e-05 > 1 > 15_R_23_14_17_16 > 18_S_13_20_17_19 > 15_R_23_14_17_16 > 18_S_13_20_17_19 > ZINC03778156-1580 $$$$ ZINC03778208 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.5882 7.6638 5.1729 C 0 0 0 0 0 0 0.0218 6.3638 4.6792 C 0 0 0 0 0 0 0.4159 6.1763 3.3938 C 0 0 0 0 0 0 0.9799 4.9973 2.9244 N 0 0 0 0 0 0 1.1112 3.9072 3.8065 C 0 0 0 0 0 0 1.5482 2.8130 3.4649 O 0 0 0 0 0 0 0.7156 4.1041 5.1196 N 0 0 0 0 0 0 0.8155 3.3282 5.7528 H 0 0 0 0 0 0 0.1767 5.2724 5.6409 C 0 0 0 0 0 0 -0.1311 5.3181 6.8299 O 0 0 0 0 0 0 1.3491 4.8646 1.4604 C 0 0 1 0 0 0 1.0722 5.8024 0.9754 H 0 0 0 0 0 0 2.8139 4.5265 1.1981 C 0 0 0 0 0 0 2.7017 3.8682 -0.1621 C 0 0 1 0 0 0 3.5158 3.1639 -0.3415 H 0 0 0 0 0 0 1.3178 3.1661 -0.1304 C 0 0 2 0 0 0 0.5833 3.8468 0.8939 O 0 0 0 0 0 0 1.4587 1.6959 0.3313 C 0 0 0 0 0 0 0.1826 1.1046 0.4693 O 0 0 0 0 0 0 0.6535 3.2574 -1.4454 N 0 0 0 0 0 0 -0.5810 3.1495 -1.4736 N 0 3 0 0 0 0 -1.7124 3.1664 -1.5951 N 0 5 0 0 0 0 2.7454 4.8633 -1.1728 O 0 0 0 0 0 0 0.0161 8.0783 5.9806 H 0 0 0 0 0 0 -0.6593 8.4109 4.3830 H 0 0 0 0 0 0 -1.5910 7.4827 5.5616 H 0 0 0 0 0 0 0.2819 6.9972 2.7043 H 0 0 0 0 0 0 3.1954 3.8174 1.9297 H 0 0 0 0 0 0 3.4382 5.4201 1.2177 H 0 0 0 0 0 0 1.9959 1.6213 1.2764 H 0 0 0 0 0 0 2.0321 1.1223 -0.3983 H 0 0 0 0 0 0 -0.2643 1.5813 1.1582 H 0 0 0 0 0 0 2.2511 4.5204 -1.9092 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 23 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 21 22 2 0 0 0 23 33 1 0 0 0 M CHG 2 21 1 22 -1 M END > ZINC03778208 > 11_R_17_4_13_12 > 14_S_23_16_13_15 > 16_R_17_20_14_18 > -30.4391 > 0.000116534 > 1 > 11_R_17_4_13_12 > 14_S_23_16_13_15 > 16_R_17_20_14_18 > 11_R_17_4_13_12 > 14_S_23_16_13_15 > 16_R_17_20_14_18 > ZINC03778208-1581 $$$$ ZINC03778213 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.2640 1.3560 0.1612 C 0 0 0 0 0 0 1.0950 2.0056 -0.0333 C 0 0 0 0 0 0 -0.1270 1.3485 -0.0648 N 0 0 0 0 0 0 -0.1681 -0.0447 0.1674 C 0 0 0 0 0 0 -1.2255 -0.6653 0.2093 O 0 0 0 0 0 0 1.0239 -0.6883 0.3551 N 0 0 0 0 0 0 2.1829 -0.0717 0.3582 C 0 0 0 0 0 0 3.2772 -0.8156 0.5552 N 0 0 0 0 0 0 -1.4049 2.1433 -0.2443 C 0 0 1 0 0 0 -1.1157 3.1929 -0.3177 H 0 0 0 0 0 0 -2.2581 1.7327 -1.4420 C 0 0 0 0 0 0 -3.6232 2.1964 -0.9756 C 0 0 1 0 0 0 -4.4279 1.6267 -1.4432 H 0 0 0 0 0 0 -3.5856 1.9981 0.5627 C 0 0 2 0 0 0 -2.1926 2.0019 0.8973 O 0 0 0 0 0 0 -4.1442 0.6065 0.9473 C 0 0 0 0 0 0 -3.9611 0.3729 2.3287 O 0 0 0 0 0 0 -4.3185 3.0799 1.2487 N 0 0 0 0 0 0 -4.0444 3.2900 2.4392 N 0 3 0 0 0 0 -3.8081 3.6342 3.4981 N 0 5 0 0 0 0 -3.7982 3.5659 -1.3052 O 0 0 0 0 0 0 3.1917 1.9093 0.1621 H 0 0 0 0 0 0 1.1362 3.0753 -0.1764 H 0 0 0 0 0 0 3.1424 -1.8065 0.6928 H 0 0 0 0 0 0 4.1987 -0.4108 0.5800 H 0 0 0 0 0 0 -1.9100 2.2056 -2.3603 H 0 0 0 0 0 0 -2.2540 0.6537 -1.5822 H 0 0 0 0 0 0 -5.2099 0.5518 0.7215 H 0 0 0 0 0 0 -3.6681 -0.1921 0.3796 H 0 0 0 0 0 0 -3.0237 0.2864 2.4591 H 0 0 0 0 0 0 -4.3795 3.9243 -0.6438 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 19 20 2 0 0 0 21 31 1 0 0 0 M CHG 2 19 1 20 -1 M END > ZINC03778213 > 9_R_15_3_11_10 > 12_S_21_14_11_13 > 14_R_15_18_12_16 > -21.1175 > 6.90435e-05 > 1 > 9_R_15_3_11_10 > 12_S_21_14_11_13 > 14_R_15_18_12_16 > 9_R_15_3_11_10 > 12_S_21_14_11_13 > 14_R_15_18_12_16 > ZINC03778213-1582 $$$$ ZINC03778217 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.4553 5.1043 0.8077 C 0 0 0 0 0 0 -0.8751 5.0809 0.6695 N 0 0 0 0 0 0 -1.4672 3.9765 0.1709 C 0 0 0 0 0 0 -0.6639 2.8678 -0.1876 C 0 0 0 0 0 0 0.7307 3.0289 0.0279 C 0 0 0 0 0 0 1.3413 4.1452 0.5193 N 0 0 0 0 0 0 1.3088 1.8392 -0.3633 N 0 0 0 0 0 0 0.2608 1.0836 -0.8514 C 0 0 0 0 0 0 -0.9266 1.6192 -0.7345 N 0 0 0 0 0 0 2.7700 1.5161 -0.3676 C 0 0 1 0 0 0 3.2002 2.1900 -1.1105 H 0 0 0 0 0 0 3.3771 1.6285 1.0293 C 0 0 0 0 0 0 2.9651 0.3048 1.6305 C 0 0 0 0 0 0 3.1159 -0.6616 0.4467 C 0 0 2 0 0 0 2.8892 0.1643 -0.7069 O 0 0 0 0 0 0 2.0432 -1.7753 0.5224 C 0 0 0 0 0 0 2.2137 -2.7435 -0.4957 O 0 0 0 0 0 0 4.4795 -1.2095 0.4416 N 0 0 0 0 0 0 4.9103 -1.6695 -0.6265 N 0 3 0 0 0 0 5.4465 -2.0492 -1.5565 N 0 5 0 0 0 0 -2.7951 3.9852 0.0301 N 0 0 0 0 0 0 0.8670 6.0214 1.2065 H 0 0 0 0 0 0 0.4079 0.1111 -1.3036 H 0 0 0 0 0 0 4.4617 1.6895 0.9335 H 0 0 0 0 0 0 3.0248 2.4969 1.5830 H 0 0 0 0 0 0 1.9245 0.3685 1.9534 H 0 0 0 0 0 0 3.5628 0.0260 2.4990 H 0 0 0 0 0 0 2.1144 -2.2845 1.4849 H 0 0 0 0 0 0 1.0379 -1.3580 0.4677 H 0 0 0 0 0 0 1.5603 -3.4185 -0.3903 H 0 0 0 0 0 0 -3.2372 3.1656 -0.3591 H 0 0 0 0 0 0 -3.3185 4.8046 0.2896 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 19 20 2 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M CHG 2 19 1 20 -1 M END > ZINC03778217 > 10_R_15_7_12_11 > 14_S_15_18_16_13 > -5.69191 > 0.000174056 > 1 > 10_R_15_7_12_11 > 14_S_15_18_16_13 > 10_R_15_7_12_11 > 14_S_15_18_16_13 > ZINC03778217-1583 $$$$ ZINC03778222 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.2680 -3.8641 0.6342 C 0 0 0 0 0 0 1.7741 -2.7031 1.1178 C 0 0 0 0 0 0 1.8289 -1.5133 0.4053 N 0 0 0 0 0 0 2.3632 -1.5179 -0.9049 C 0 0 0 0 0 0 2.3847 -0.5131 -1.6083 O 0 0 0 0 0 0 2.8682 -2.6997 -1.3748 N 0 0 0 0 0 0 2.8443 -3.8179 -0.6880 C 0 0 0 0 0 0 3.3674 -4.9067 -1.2633 N 0 0 0 0 0 0 1.2003 -0.2622 0.9856 C 0 0 1 0 0 0 0.8852 -0.5197 1.9971 H 0 0 0 0 0 0 2.1206 0.9665 0.9963 C 0 0 0 0 0 0 1.4196 1.9236 0.0488 C 0 0 0 0 0 0 -0.0417 1.4580 0.0504 C 0 0 2 0 0 0 0.0682 0.0491 0.2373 O 0 0 0 0 0 0 -0.6955 1.7078 -1.3296 C 0 0 0 0 0 0 -2.1027 1.5428 -1.3069 O 0 0 0 0 0 0 -0.7610 2.1038 1.1613 N 0 0 0 0 0 0 -1.8114 1.5727 1.5516 N 0 3 0 0 0 0 -2.7163 1.1068 2.0622 N 0 5 0 0 0 0 2.2158 -4.7607 1.2343 H 0 0 0 0 0 0 1.3280 -2.7233 2.1009 H 0 0 0 0 0 0 3.3707 -5.8020 -0.8031 H 0 0 0 0 0 0 3.7445 -4.7990 -2.1932 H 0 0 0 0 0 0 2.1425 1.3752 2.0067 H 0 0 0 0 0 0 3.1400 0.7251 0.6944 H 0 0 0 0 0 0 1.8490 1.8260 -0.9482 H 0 0 0 0 0 0 1.5364 2.9676 0.3405 H 0 0 0 0 0 0 -0.4863 2.7252 -1.6631 H 0 0 0 0 0 0 -0.2585 1.0379 -2.0730 H 0 0 0 0 0 0 -2.4009 1.4326 -2.1969 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 18 19 2 0 0 0 M CHG 2 18 1 19 -1 M END > ZINC03778222 > 9_R_14_3_11_10 > 13_S_14_17_15_12 > -25.0148 > 9.45426e-05 > 1 > 9_R_14_3_11_10 > 13_S_14_17_15_12 > 9_R_14_3_11_10 > 13_S_14_17_15_12 > ZINC03778222-1584 $$$$ ZINC03779179 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -3.1784 1.4605 -3.3053 C 0 0 0 0 0 0 -3.7542 1.3987 -4.6089 C 0 0 0 0 0 0 -4.8195 2.0161 -5.3297 C 0 0 0 0 0 0 -4.9219 1.5474 -6.6203 C 0 0 0 0 0 0 -3.7283 0.3179 -6.9900 S 0 0 0 0 0 0 -3.1106 0.4877 -5.3805 C 0 0 0 0 0 0 -1.8101 -0.3443 -4.5991 S 0 0 0 0 0 0 -2.1020 0.6096 -3.1522 C 0 0 0 0 0 0 -1.2308 0.3133 -1.9922 C 0 0 0 0 0 0 -0.9989 -0.8636 -1.7175 O 0 0 0 0 0 0 -0.7215 1.3458 -1.2722 N 0 0 0 0 0 0 -0.1114 1.1142 0.0470 C 0 0 0 0 0 0 -1.0025 1.6463 1.1833 C 0 0 0 0 0 0 -2.1438 0.8274 1.3288 O 0 0 0 0 0 0 -0.6057 2.7262 -1.7728 C 0 0 0 0 0 0 0.3864 2.8380 -2.9431 C 0 0 0 0 0 0 0.5326 4.2000 -3.2804 O 0 0 0 0 0 0 -6.1272 2.0515 -7.8202 S 0 0 0 0 0 0 -5.7205 3.3585 -8.3500 O 0 0 0 0 0 0 -6.3828 0.8998 -8.6935 O 0 0 0 0 0 0 -7.5394 2.2926 -6.9102 N 0 0 0 0 0 0 -3.5660 2.1080 -2.5330 H 0 0 0 0 0 0 -5.4648 2.7695 -4.9029 H 0 0 0 0 0 0 0.1220 0.0631 0.2278 H 0 0 0 0 0 0 0.8531 1.6225 0.0750 H 0 0 0 0 0 0 -0.4446 1.6265 2.1206 H 0 0 0 0 0 0 -1.3044 2.6808 1.0159 H 0 0 0 0 0 0 -2.6143 1.0813 2.1089 H 0 0 0 0 0 0 -1.5775 3.1278 -2.0522 H 0 0 0 0 0 0 -0.2602 3.3815 -0.9725 H 0 0 0 0 0 0 1.3592 2.4296 -2.6640 H 0 0 0 0 0 0 0.0395 2.2888 -3.8194 H 0 0 0 0 0 0 1.1311 4.2756 -4.0103 H 0 0 0 0 0 0 -7.9284 1.3799 -6.6853 H 0 0 0 0 0 0 -8.1902 2.8239 -7.4839 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03779179 > -21.1933 > 0.000125026 > 1 > ZINC03779179-1585 $$$$ ZINC03779715 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.1321 -0.2508 0.0651 C 0 0 0 0 0 0 -1.2336 1.1697 0.5991 C 0 0 0 0 0 0 -1.4860 1.3740 1.7839 O 0 0 0 0 0 0 -1.0663 2.1587 -0.2774 N 0 0 0 0 0 0 -0.9224 3.5858 0.0050 C 0 0 1 0 0 0 0.0103 3.7366 0.5503 H 0 0 0 0 0 0 -0.7110 4.1931 -1.3497 C 0 0 0 0 0 0 0.1600 3.7146 -2.2356 N 0 0 0 0 0 0 0.0137 4.5317 -3.3605 C 0 0 0 0 0 0 -0.9762 5.4531 -3.1016 C 0 0 0 0 0 0 -1.4296 5.2326 -1.8046 N 0 0 0 0 0 0 -2.5336 5.8776 -1.0979 C 0 0 1 0 0 0 -3.4324 5.3276 -1.3825 H 0 0 0 0 0 0 -2.3913 5.6958 0.4346 C 0 0 1 0 0 0 -3.3200 6.0100 0.9140 H 0 0 0 0 0 0 -2.0786 4.2347 0.8305 C 0 0 1 0 0 0 -1.7990 4.1945 1.8843 H 0 0 0 0 0 0 -3.2772 3.4839 0.7614 O 0 0 0 0 0 0 -1.3624 6.5215 0.9574 O 0 0 0 0 0 0 -2.7452 7.3571 -1.4945 C 0 0 0 0 0 0 -3.4322 7.4881 -2.7277 O 0 0 0 0 0 0 0.8386 4.2946 -4.6083 C 0 0 0 0 0 0 0.8054 5.4862 -5.5814 C 0 0 0 0 0 0 -0.3022 5.8275 -6.0585 O 0 0 0 0 0 0 -0.1603 -0.4137 -0.4013 H 0 0 0 0 0 0 -1.2487 -0.9725 0.8738 H 0 0 0 0 0 0 -1.9106 -0.4359 -0.6751 H 0 0 0 0 0 0 -0.8475 1.9471 -1.2443 H 0 0 0 0 0 0 -1.3565 6.2119 -3.7690 H 0 0 0 0 0 0 -3.0415 2.6038 1.0363 H 0 0 0 0 0 0 -1.4224 6.5212 1.9007 H 0 0 0 0 0 0 -3.3459 7.8614 -0.7374 H 0 0 0 0 0 0 -1.7909 7.8852 -1.5362 H 0 0 0 0 0 0 -2.8813 7.1417 -3.4191 H 0 0 0 0 0 0 1.8758 4.0907 -4.3447 H 0 0 0 0 0 0 0.4730 3.4201 -5.1436 H 0 0 0 0 0 0 1.9006 6.0176 -5.8704 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC03779715 > 5_S_4_16_7_6 > 12_R_11_14_20_13 > 14_S_19_16_12_15 > 16_S_18_14_5_17 > 17.2458 > 0.000186965 > 1 > 5_S_4_16_7_6 > 12_R_11_14_20_13 > 14_S_19_16_12_15 > 16_S_18_14_5_17 > 5_S_4_16_7_6 > 12_R_11_14_20_13 > 14_S_19_16_12_15 > 16_S_18_14_5_17 > ZINC03779715-1586 $$$$ ZINC03782498 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 4.7592 2.3065 0.2867 C 0 0 0 0 0 0 4.0064 2.7755 1.5189 C 0 0 0 0 0 0 2.6793 2.5530 1.6993 C 0 0 0 0 0 0 1.9784 2.9748 2.8210 N 0 0 0 0 0 0 2.6582 3.6733 3.8339 C 0 0 0 0 0 0 2.0977 4.0838 4.8461 O 0 0 0 0 0 0 4.0124 3.8985 3.6481 N 0 0 0 0 0 0 4.5010 4.3983 4.3719 H 0 0 0 0 0 0 4.7582 3.4963 2.5474 C 0 0 0 0 0 0 5.9579 3.7604 2.5017 O 0 0 0 0 0 0 0.4998 2.7191 3.0045 C 0 0 1 0 0 0 0.3647 2.4322 4.0508 H 0 0 0 0 0 0 -0.3031 3.9531 2.5863 C 0 0 0 0 0 0 -0.6965 3.6077 1.1623 C 0 0 1 0 0 0 0.1608 3.7849 0.5104 H 0 0 0 0 0 0 -0.9269 2.0999 1.2844 C 0 0 2 0 0 0 -1.8923 1.9222 1.7631 H 0 0 0 0 0 0 0.1123 1.6718 2.1621 O 0 0 0 0 0 0 -0.8208 1.3333 -0.0447 C 0 0 0 0 0 0 -1.5215 0.1119 0.0616 O 0 0 0 0 0 0 -1.9101 4.4021 0.6512 C 0 0 0 0 0 0 -1.5956 5.8267 0.5665 N 0 0 0 0 0 0 -2.5193 6.5707 0.2112 N 0 3 0 0 0 0 -3.4384 7.1403 -0.1415 N 0 5 0 0 0 0 5.1987 3.1598 -0.2310 H 0 0 0 0 0 0 5.5679 1.6344 0.5762 H 0 0 0 0 0 0 4.1123 1.7786 -0.4129 H 0 0 0 0 0 0 2.1519 2.0200 0.9243 H 0 0 0 0 0 0 -1.1799 4.0281 3.2303 H 0 0 0 0 0 0 0.2729 4.8750 2.6741 H 0 0 0 0 0 0 0.2211 1.1562 -0.3135 H 0 0 0 0 0 0 -1.2701 1.9023 -0.8590 H 0 0 0 0 0 0 -1.2900 -0.4434 -0.6679 H 0 0 0 0 0 0 -2.2078 4.0254 -0.3288 H 0 0 0 0 0 0 -2.7645 4.2342 1.3105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 23 24 2 0 0 0 M CHG 2 23 1 24 -1 M END > ZINC03782498 > 11_R_18_4_13_12 > 14_R_16_21_13_15 > 16_S_18_19_14_17 > -27.0524 > 5.55018e-05 > 1 > 11_R_18_4_13_12 > 14_R_16_21_13_15 > 16_S_18_19_14_17 > 11_R_18_4_13_12 > 14_R_16_21_13_15 > 16_S_18_19_14_17 > ZINC03782498-1587 $$$$ ZINC03782850 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 0.8630 6.2354 -2.3732 C 0 0 0 0 0 0 1.0309 5.3868 -1.1792 N 0 0 0 0 0 0 1.2745 4.0591 -1.3025 C 0 0 0 0 0 0 1.3648 3.4894 -2.3886 O 0 0 0 0 0 0 1.4301 3.3992 -0.1435 N 0 0 0 0 0 0 1.4912 1.9604 -0.0660 C 0 0 1 0 0 0 2.0206 1.5742 -0.9433 H 0 0 0 0 0 0 2.2024 1.5673 1.2434 C 0 0 1 0 0 0 1.6638 2.0117 2.0826 H 0 0 0 0 0 0 2.2002 0.0267 1.3554 C 0 0 2 0 0 0 2.8642 -0.4067 0.6056 H 0 0 0 0 0 0 0.7737 -0.5264 1.1943 C 0 0 2 0 0 0 0.8151 -1.6125 1.0924 H 0 0 0 0 0 0 0.0777 0.0645 -0.0465 C 0 0 0 0 0 0 0.1805 1.4851 -0.0408 O 0 0 0 0 0 0 0.0135 -0.2398 2.3636 O 0 0 0 0 0 0 2.5969 -0.3802 2.6492 O 0 0 0 0 0 0 3.5346 2.0391 1.2201 O 0 0 0 0 0 0 0.9169 5.9832 0.0514 N 0 0 0 0 0 0 0.7060 7.1793 0.0442 O 0 0 0 0 0 0 -0.1258 6.6950 -2.3755 H 0 0 0 0 0 0 1.6102 7.0295 -2.3832 H 0 0 0 0 0 0 0.9630 5.6958 -3.3163 H 0 0 0 0 0 0 1.3038 3.8968 0.7215 H 0 0 0 0 0 0 -0.9735 -0.2233 -0.0785 H 0 0 0 0 0 0 0.5346 -0.3250 -0.9580 H 0 0 0 0 0 0 -0.8978 -0.4160 2.1780 H 0 0 0 0 0 0 1.8012 -0.2898 3.1652 H 0 0 0 0 0 0 3.5180 2.9483 0.9684 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 M END > ZINC03782850 > 6_R_15_5_8_7 > 8_R_18_6_10_9 > 10_S_17_8_12_11 > 12_S_16_10_14_13 > -7.69406 > 9.42328e-05 > 1 > 6_R_15_5_8_7 > 8_R_18_6_10_9 > 10_S_17_8_12_11 > 12_S_16_10_14_13 > 6_R_15_5_8_7 > 8_R_18_6_10_9 > 10_S_17_8_12_11 > 12_S_16_10_14_13 > ZINC03782850-1588 $$$$ ZINC03783794 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.5274 8.8018 0.1047 C 0 0 0 0 0 0 0.0915 7.5127 0.7780 C 0 0 0 0 0 0 -0.5087 6.4976 0.1062 C 0 0 0 0 0 0 -0.9093 5.3127 0.7057 N 0 0 0 0 0 0 -0.7046 5.1357 2.0890 C 0 0 0 0 0 0 -1.0826 4.1476 2.7119 O 0 0 0 0 0 0 -0.0824 6.1714 2.7680 N 0 0 0 0 0 0 0.0607 6.0519 3.7574 H 0 0 0 0 0 0 0.3441 7.3707 2.2126 C 0 0 0 0 0 0 0.8840 8.2111 2.9287 O 0 0 0 0 0 0 -1.4936 4.2082 -0.0611 C 0 0 1 0 0 0 -1.5445 4.5024 -1.1111 H 0 0 0 0 0 0 -0.7229 2.9093 0.0127 C 0 0 0 0 0 0 -0.9972 1.7581 0.7947 C 0 0 0 0 0 0 -0.0955 0.8339 0.5751 N 0 0 0 0 0 0 1.5444 0.9729 -0.6939 H 0 0 0 0 0 0 0.7234 1.4335 -0.3222 N 0 0 3 0 0 0 0.3617 2.6882 -0.6937 N 0 0 0 0 0 0 -2.7988 3.9535 0.3668 O 0 0 0 0 0 0 -3.7482 4.9920 0.1680 C 0 0 0 0 0 0 -4.8925 4.7031 1.1390 C 0 0 0 0 0 0 -4.4251 4.9826 2.4405 O 0 0 0 0 0 0 0.0293 9.6537 0.5691 H 0 0 0 0 0 0 1.6035 8.9382 0.2189 H 0 0 0 0 0 0 0.2944 8.8095 -0.9595 H 0 0 0 0 0 0 -0.6754 6.6196 -0.9542 H 0 0 0 0 0 0 -1.8047 1.6057 1.4967 H 0 0 0 0 0 0 -3.3514 5.9917 0.3509 H 0 0 0 0 0 0 -4.0978 4.9642 -0.8645 H 0 0 0 0 0 0 -5.7510 5.3414 0.9268 H 0 0 0 0 0 0 -5.2240 3.6664 1.0654 H 0 0 0 0 0 0 -3.5898 4.5405 2.5479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 14 1 0 0 0 13 18 2 0 0 0 14 27 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC03783794 > 11_R_19_4_13_12 > -39.2679 > 4.13414e-05 > 1 > 11_R_19_4_13_12 > 11_R_19_4_13_12 > ZINC03783794-1589 $$$$ ZINC03786416 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 0.0521 1.4013 -0.5989 C 0 0 0 0 0 0 1.2524 1.9412 -0.3969 N 0 0 0 0 0 0 2.0382 0.8236 -0.1284 C 0 0 0 0 0 0 1.3024 -0.3265 -0.1852 C 0 0 0 0 0 0 0.0020 0.0605 -0.4899 N 0 0 0 0 0 0 -1.1608 -0.7892 -0.6687 C 0 0 0 0 0 0 -2.2389 -0.1879 -0.0285 O 0 0 0 0 0 0 -3.4596 -0.8906 -0.2073 C 0 0 0 0 0 0 -4.5876 -0.0873 0.4531 C 0 0 0 0 0 0 -5.0480 0.9149 -0.4330 O 0 0 0 0 0 0 1.7153 -1.6235 0.0069 N 0 0 0 0 0 0 2.9869 -1.6877 0.2806 C 0 0 0 0 0 0 3.8692 -0.6132 0.3770 O 0 0 0 0 0 0 3.4528 0.7002 0.1780 C 0 0 0 0 0 0 4.2436 1.6406 0.2624 O 0 0 0 0 0 0 3.6371 -2.8722 0.5160 N 0 0 0 0 0 0 -0.8215 1.9931 -0.8325 H 0 0 0 0 0 0 -1.3439 -0.8884 -1.7399 H 0 0 0 0 0 0 -0.9579 -1.7709 -0.2376 H 0 0 0 0 0 0 -3.6760 -1.0690 -1.2624 H 0 0 0 0 0 0 -3.3742 -1.8648 0.2767 H 0 0 0 0 0 0 -5.4258 -0.7456 0.6847 H 0 0 0 0 0 0 -4.2507 0.3516 1.3933 H 0 0 0 0 0 0 -5.6079 1.5091 0.0429 H 0 0 0 0 0 0 4.6208 -2.9301 0.7311 H 0 0 0 0 0 0 3.1694 -3.7649 0.4958 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 23 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 M END > ZINC03786416 > 24.7525 > 0.000110311 > 1 > ZINC03786416-1590 $$$$ ZINC03786416 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.5432 1.0302 0.5769 C 0 0 0 0 0 0 1.5241 0.6877 -0.0710 C 0 0 0 0 0 0 1.0096 -0.5132 0.2606 C 0 0 0 0 0 0 -0.2814 -0.2959 0.6600 N 0 0 0 0 0 0 -1.2758 -1.2802 1.1126 C 0 0 0 0 0 0 -2.5451 -0.7341 0.9520 O 0 0 0 0 0 0 -3.0630 -0.8145 -0.3719 C 0 0 0 0 0 0 -4.1204 0.2842 -0.5314 C 0 0 0 0 0 0 -3.4791 1.5423 -0.6828 O 0 0 0 0 0 0 1.7186 -1.7111 0.1796 N 0 0 0 0 0 0 2.9456 -1.6101 -0.2476 C 0 0 0 0 0 0 3.5712 -0.4193 -0.6175 O 0 0 0 0 0 0 2.9045 0.8039 -0.5551 C 0 0 0 0 0 0 3.4089 1.8798 -0.8707 O 0 0 0 0 0 0 3.7893 -2.6897 -0.3880 N 0 0 0 0 0 0 -1.4930 1.4924 0.8118 H 0 0 0 0 0 0 -1.1506 -2.2134 0.5571 H 0 0 0 0 0 0 -1.0953 -1.4705 2.1725 H 0 0 0 0 0 0 -2.2907 -0.7044 -1.1357 H 0 0 0 0 0 0 -3.5116 -1.7993 -0.5094 H 0 0 0 0 0 0 -4.7184 0.0910 -1.4235 H 0 0 0 0 0 0 -4.8049 0.2972 0.3185 H 0 0 0 0 0 0 -4.1524 2.1836 -0.8734 H 0 0 0 0 0 0 4.7450 -2.6385 -0.7154 H 0 0 0 0 0 0 3.5135 -3.6375 -0.1654 H 0 0 0 0 0 0 0.5684 1.6417 0.1190 N 0 3 0 0 0 0 0.6786 2.6315 -0.0694 H 0 0 0 0 0 0 1 4 1 0 0 0 1 16 1 0 0 0 1 26 2 0 0 0 2 13 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 26 27 1 0 0 0 M CHG 1 26 1 M END > ZINC03786416 > 22.2803 > 0.000234212 > 1 > ZINC03786416-1591 $$$$ ZINC03787622 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.4359 6.0467 -5.3479 C 0 0 0 0 0 0 -0.0227 4.7002 -4.7833 C 0 0 0 0 0 0 -0.2509 4.2960 -3.5129 C 0 0 0 0 0 0 0.1356 3.0486 -3.0469 N 0 0 0 0 0 0 0.8438 2.1776 -3.9061 C 0 0 0 0 0 0 1.2591 1.0863 -3.5307 O 0 0 0 0 0 0 1.0578 2.5947 -5.1909 N 0 0 0 0 0 0 0.6711 3.7641 -5.6437 C 0 0 0 0 0 0 0.9507 4.0484 -6.9218 N 0 0 0 0 0 0 -0.1073 2.6898 -1.5969 C 0 0 1 0 0 0 -0.6277 3.5384 -1.1509 H 0 0 0 0 0 0 -0.8901 1.3950 -1.3708 C 0 0 0 0 0 0 -0.4213 1.0160 0.0216 C 0 0 1 0 0 0 -0.4562 -0.0691 0.1425 H 0 0 0 0 0 0 1.0338 1.5406 0.0489 C 0 0 2 0 0 0 1.2743 1.9705 1.0229 H 0 0 0 0 0 0 1.1178 2.5556 -0.9529 O 0 0 0 0 0 0 2.0737 0.4633 -0.2980 C 0 0 0 0 0 0 3.3575 1.0248 -0.1367 O 0 0 0 0 0 0 -1.2642 1.6691 1.0339 N 0 0 0 0 0 0 -1.1503 1.2499 2.1944 N 0 3 0 0 0 0 -0.9534 0.7804 3.2110 N 0 5 0 0 0 0 -1.1151 5.9116 -6.1899 H 0 0 0 0 0 0 -0.9447 6.6494 -4.5957 H 0 0 0 0 0 0 0.4405 6.5989 -5.6876 H 0 0 0 0 0 0 -0.7576 4.9792 -2.8479 H 0 0 0 0 0 0 1.4462 3.3517 -7.4573 H 0 0 0 0 0 0 0.6921 4.9337 -7.3250 H 0 0 0 0 0 0 -0.6090 0.6215 -2.0817 H 0 0 0 0 0 0 -1.9634 1.5660 -1.4552 H 0 0 0 0 0 0 1.9823 -0.3881 0.3772 H 0 0 0 0 0 0 1.9497 0.0860 -1.3128 H 0 0 0 0 0 0 3.4114 1.7462 -0.7513 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 21 22 2 0 0 0 M CHG 2 21 1 22 -1 M END > ZINC03787622 > 10_R_17_4_12_11 > 13_S_20_15_12_14 > 15_S_17_18_13_16 > -16.0006 > 8.54947e-05 > 1 > 10_R_17_4_12_11 > 13_S_20_15_12_14 > 15_S_17_18_13_16 > 10_R_17_4_12_11 > 13_S_20_15_12_14 > 15_S_17_18_13_16 > ZINC03787622-1592 $$$$ ZINC03787624 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.4588 -3.3887 4.7645 C 0 0 0 0 0 0 0.5926 -3.1271 3.4455 C 0 0 0 0 0 0 -0.2570 -2.2666 2.7644 N 0 0 0 0 0 0 -1.2645 -1.5811 3.4831 C 0 0 0 0 0 0 -2.0091 -0.7657 2.9480 O 0 0 0 0 0 0 -1.3933 -1.8655 4.8150 N 0 0 0 0 0 0 -0.6096 -2.7040 5.4520 C 0 0 0 0 0 0 -0.8371 -2.8914 6.7570 N 0 0 0 0 0 0 -0.0041 -1.9678 1.2994 C 0 0 1 0 0 0 0.7669 -2.6669 0.9737 H 0 0 0 0 0 0 -1.2485 -2.0664 0.3984 C 0 0 0 0 0 0 -1.4147 -0.6395 -0.1076 C 0 0 1 0 0 0 -2.0467 -0.0763 0.5817 H 0 0 0 0 0 0 0.0142 -0.0909 -0.0063 C 0 0 2 0 0 0 0.6109 -0.4460 -0.8493 H 0 0 0 0 0 0 0.4930 -0.6739 1.1983 O 0 0 0 0 0 0 0.0835 1.4382 0.1221 C 0 0 0 0 0 0 1.3980 1.8908 -0.1487 O 0 0 0 0 0 0 -1.9459 -0.5904 -1.4748 N 0 0 0 0 0 0 -3.1777 -0.5228 -1.5797 N 0 3 0 0 0 0 -4.3034 -0.5749 -1.7324 N 0 5 0 0 0 0 1.1360 -4.0788 5.2461 H 0 0 0 0 0 0 1.3966 -3.6198 2.9191 H 0 0 0 0 0 0 -0.2673 -3.5074 7.3133 H 0 0 0 0 0 0 -1.5963 -2.3711 7.1712 H 0 0 0 0 0 0 -1.0235 -2.7532 -0.4182 H 0 0 0 0 0 0 -2.1220 -2.4427 0.9308 H 0 0 0 0 0 0 -0.5896 1.9041 -0.5988 H 0 0 0 0 0 0 -0.2369 1.7542 1.1163 H 0 0 0 0 0 0 1.4661 2.7954 0.1163 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 20 21 2 0 0 0 M CHG 2 20 1 21 -1 M END > ZINC03787624 > 9_R_16_3_11_10 > 12_S_19_14_11_13 > 14_S_16_17_12_15 > -8.9398 > 0.000102082 > 1 > 9_R_16_3_11_10 > 12_S_19_14_11_13 > 14_S_16_17_12_15 > 9_R_16_3_11_10 > 12_S_19_14_11_13 > 14_S_16_17_12_15 > ZINC03787624-1593 $$$$ ZINC03788349 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.6368 3.1589 -0.6307 C 0 0 0 0 0 0 -0.9152 2.1216 0.4618 C 0 0 2 0 0 0 0.0070 1.9110 1.0085 H 0 0 0 0 0 0 -1.5290 0.8250 -0.0831 C 0 0 0 0 0 0 -3.1935 -0.8238 0.8312 C 0 0 2 0 0 0 -3.1472 -1.1890 -0.1972 H 0 0 0 0 0 0 -4.5006 0.0299 0.9945 C 0 0 0 0 0 0 -5.1628 0.1139 2.4033 C 0 0 0 0 0 0 -4.0105 -0.3451 3.7365 S 0 0 0 0 0 0 -4.7276 -0.5784 4.9916 O 0 0 0 0 0 0 -2.8302 0.5257 3.6255 O 0 0 0 0 0 0 -3.4866 -1.8883 3.0785 C 0 0 0 0 0 0 -3.1377 -2.0098 1.7629 C 0 0 0 0 0 0 -2.7375 -3.3460 1.4489 C 0 0 0 0 0 0 -2.8104 -4.1904 2.5290 C 0 0 0 0 0 0 -3.3618 -3.3756 3.9726 S 0 0 0 0 0 0 -2.3757 -5.9127 2.5272 S 0 0 0 0 0 0 -3.6251 -6.6501 2.7390 O 0 0 0 0 0 0 -1.5221 -6.1345 1.3535 O 0 0 0 0 0 0 -1.4257 -6.1189 3.9159 N 0 0 0 0 0 0 -1.8765 2.6334 1.3622 O 0 0 0 0 0 0 0.0840 2.7822 -1.3580 H 0 0 0 0 0 0 -1.5426 3.4303 -1.1753 H 0 0 0 0 0 0 -0.2189 4.0758 -0.2121 H 0 0 0 0 0 0 -2.3692 1.0739 -0.7343 H 0 0 0 0 0 0 -0.8125 0.2663 -0.6877 H 0 0 0 0 0 0 -4.3414 1.0396 0.6129 H 0 0 0 0 0 0 -5.2560 -0.3940 0.3306 H 0 0 0 0 0 0 -6.0058 -0.5736 2.4884 H 0 0 0 0 0 0 -5.5448 1.1106 2.6270 H 0 0 0 0 0 0 -2.4176 -3.6676 0.4668 H 0 0 0 0 0 0 -2.0406 -6.1711 4.7257 H 0 0 0 0 0 0 -0.9097 -6.9918 3.8197 H 0 0 0 0 0 0 -1.5658 3.4561 1.7299 H 0 0 0 0 0 0 -1.9903 0.0091 1.0585 N 0 3 0 0 0 0 -2.2096 0.6886 1.7932 H 0 0 0 0 0 0 -1.2281 -0.5515 1.4069 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 5 7 1 0 0 0 5 35 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 M CHG 1 35 1 M END > ZINC03788349 > 2_R_21_4_1_3 > 5_R_35_13_7_6 > -62.8512 > 7.73515e-05 > 1 > 2_R_21_4_1_3 > 5_R_35_13_7_6 > 2_R_21_4_1_3 > 5_R_35_13_7_6 > ZINC03788349-1594 $$$$ ZINC03792367 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.0551 4.1455 3.2876 C 0 0 0 0 0 0 -0.0693 4.4336 4.5594 N 0 0 0 0 0 0 0.5391 5.6843 4.6344 C 0 0 0 0 0 0 0.9136 6.1008 3.3729 C 0 0 0 0 0 0 0.5646 5.0899 2.5030 N 0 0 0 0 0 0 0.7686 5.0960 1.0240 C 0 0 1 0 0 0 0.1835 5.9446 0.6659 H 0 0 0 0 0 0 2.2636 5.1598 0.6374 C 0 0 0 0 0 0 2.3952 4.0556 -0.3987 C 0 0 1 0 0 0 3.3888 3.6056 -0.3808 H 0 0 0 0 0 0 1.3015 3.0596 0.0154 C 0 0 2 0 0 0 0.9514 2.4838 -0.8428 H 0 0 0 0 0 0 0.2590 3.8983 0.5162 O 0 0 0 0 0 0 1.7631 2.0940 1.1294 C 0 0 0 0 0 0 0.7916 1.0861 1.3355 O 0 0 0 0 0 0 2.1675 4.5361 -1.7153 O 0 0 0 0 0 0 2.5921 6.3544 0.1383 F 0 0 0 0 0 0 3.0551 4.8768 1.6762 F 0 0 0 0 0 0 1.5207 7.2833 3.0441 N 0 0 0 0 0 0 1.7581 8.0627 4.0786 C 0 0 0 0 0 0 1.4289 7.7318 5.3854 N 0 0 0 0 0 0 0.8059 6.5404 5.7589 C 0 0 0 0 0 0 0.5674 6.3625 6.9521 O 0 0 0 0 0 0 2.3497 9.2356 3.8463 N 0 0 0 0 0 0 -0.4843 3.2334 2.8894 H 0 0 0 0 0 0 1.9664 2.6132 2.0659 H 0 0 0 0 0 0 2.6914 1.6039 0.8331 H 0 0 0 0 0 0 1.0705 0.5232 2.0431 H 0 0 0 0 0 0 2.6950 5.3121 -1.8378 H 0 0 0 0 0 0 1.6167 8.3368 6.1659 H 0 0 0 0 0 0 2.5811 9.4539 2.8879 H 0 0 0 0 0 0 2.5618 9.8973 4.5756 H 0 0 0 0 0 0 1 25 1 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 30 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 32 1 0 0 0 24 31 1 0 0 0 M END > ZINC03792367 > 6_R_13_5_8_7 > 9_R_16_8_11_10 > 11_R_13_9_14_12 > 20.9186 > 0.000153172 > 1 > 6_R_13_5_8_7 > 9_R_16_8_11_10 > 11_R_13_9_14_12 > 6_R_13_5_8_7 > 9_R_16_8_11_10 > 11_R_13_9_14_12 > ZINC03792367-1595 $$$$ ZINC03792919 3D Structure written by MMmdl. 29 32 0 0 1 0 999 V2000 -0.2809 0.8765 0.0529 C 0 0 0 0 0 0 -0.9761 1.4320 1.2849 C 0 0 0 0 0 0 -0.1637 1.8127 2.3764 C 0 0 0 0 0 0 -0.7341 2.3655 3.5343 C 0 0 0 0 0 0 -2.1239 2.5462 3.5782 C 0 0 0 0 0 0 -2.9857 2.1621 2.5054 C 0 0 0 0 0 0 -2.3961 1.5724 1.3532 C 0 0 0 0 0 0 -3.3261 1.1564 0.2010 C 0 0 0 0 0 0 -3.0876 -0.1999 -0.4084 C 0 0 0 0 0 0 -2.6980 -1.6927 -1.8510 N 0 0 0 0 0 0 -2.8090 -2.2779 -0.6533 N 0 0 0 0 0 0 -3.0637 -1.3517 0.2827 N 0 0 0 0 0 0 -4.3049 2.4990 2.7976 N 0 0 0 0 0 0 -4.2183 3.0544 4.0146 C 0 0 0 0 0 0 -2.9755 3.0873 4.5143 N 0 0 0 0 0 0 -2.8544 3.4993 5.4259 H 0 0 0 0 0 0 -5.2839 3.6358 4.8292 C 0 0 0 0 0 0 -7.1487 4.3604 5.5256 N 0 0 0 0 0 0 -6.2289 4.6083 6.4625 N 0 0 0 0 0 0 -5.0358 4.1629 6.0484 N 0 0 0 0 0 0 -0.3791 -0.2097 0.0207 H 0 0 0 0 0 0 0.7813 1.1161 0.0467 H 0 0 0 0 0 0 -0.7145 1.2856 -0.8595 H 0 0 0 0 0 0 0.9064 1.6780 2.3220 H 0 0 0 0 0 0 -0.1186 2.6604 4.3676 H 0 0 0 0 0 0 -4.3578 1.2092 0.5469 H 0 0 0 0 0 0 -3.2528 1.9391 -0.5527 H 0 0 0 0 0 0 -2.8784 -0.3711 -1.7261 N 0 5 0 0 0 0 -6.5762 3.7471 4.4776 N 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 15 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 12 2 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 20 2 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 M CHG 2 28 -1 29 -1 M END > ZINC03792919 > 39.6024 > 0.000125072 > 1 > ZINC03792919-1596 $$$$ ZINC03792929 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.5651 -7.7594 -0.1690 C 0 0 0 0 0 0 2.7348 -6.2558 -0.0383 C 0 0 0 0 0 0 4.0457 -5.7264 -0.0056 C 0 0 0 0 0 0 4.2576 -4.3365 0.0648 C 0 0 0 0 0 0 3.1446 -3.4808 0.0775 C 0 0 0 0 0 0 1.8093 -3.9763 0.0613 C 0 0 0 0 0 0 1.6152 -5.3794 0.0309 C 0 0 0 0 0 0 0.1754 -5.8680 0.0642 C 0 0 0 0 0 0 -0.3805 -5.8657 1.8361 P 0 0 0 0 0 0 -0.0847 -4.6661 2.6532 O 0 0 0 0 0 0 -2.0036 -6.2940 1.7482 N 0 0 0 0 0 0 0.3253 -7.2721 2.4330 N 0 0 0 0 0 0 0.8869 -2.9459 0.0203 N 0 0 0 0 0 0 1.6636 -1.8535 0.0337 C 0 0 0 0 0 0 2.9798 -2.1140 0.0854 N 0 0 0 0 0 0 3.6062 -1.3224 0.0887 H 0 0 0 0 0 0 1.2463 -0.4581 -0.0349 C 0 0 0 0 0 0 0.1002 1.3099 -0.2200 N 0 0 0 0 0 0 1.3885 1.6538 -0.1252 N 0 0 0 0 0 0 2.1407 0.5517 -0.0110 N 0 0 0 0 0 0 2.1337 -8.1876 0.7330 H 0 0 0 0 0 0 1.9240 -8.0015 -1.0166 H 0 0 0 0 0 0 3.5236 -8.2503 -0.3390 H 0 0 0 0 0 0 4.9022 -6.3847 -0.0456 H 0 0 0 0 0 0 5.2551 -3.9265 0.0804 H 0 0 0 0 0 0 -0.4487 -5.1650 -0.4885 H 0 0 0 0 0 0 0.0311 -6.8462 -0.3881 H 0 0 0 0 0 0 -2.3585 -6.6829 2.6159 H 0 0 0 0 0 0 -2.5823 -5.5041 1.4700 H 0 0 0 0 0 0 1.3198 -7.1717 2.6213 H 0 0 0 0 0 0 0.0957 -8.1305 1.9448 H 0 0 0 0 0 0 -0.0183 -0.0257 -0.1699 N 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 15 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 20 2 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 M CHG 1 32 -1 M END > ZINC03792929 > -72.1397 > 0.000116382 > 1 > ZINC03792929-1597 $$$$ ZINC03794628 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 4.3866 2.3372 -3.5337 C 0 0 0 0 0 0 3.3686 2.9523 -2.7484 N 0 0 0 0 0 0 2.1962 3.1810 -3.4252 N 0 0 0 0 0 0 2.2958 2.8183 -4.6522 C 0 0 0 0 0 0 3.8215 2.1882 -5.1394 P 0 0 0 0 0 0 1.1339 2.9373 -5.5720 C 0 0 0 0 0 0 0.0342 3.3397 -5.2058 O 0 0 0 0 0 0 1.3358 2.5736 -6.8366 N 0 0 0 0 0 0 3.4336 3.0844 -1.2571 C 0 0 1 0 0 0 4.5000 3.0937 -1.0255 H 0 0 0 0 0 0 2.6979 4.3376 -0.7732 C 0 0 1 0 0 0 2.6358 5.0823 -1.5692 H 0 0 0 0 0 0 1.3163 3.8178 -0.3794 C 0 0 1 0 0 0 0.5980 4.0689 -1.1623 H 0 0 0 0 0 0 1.4722 2.2868 -0.2584 C 0 0 2 0 0 0 1.4080 1.9946 0.7910 H 0 0 0 0 0 0 2.7925 1.9785 -0.7062 O 0 0 0 0 0 0 0.4333 1.4898 -1.0728 C 0 0 0 0 0 0 0.3471 0.1593 -0.5956 O 0 0 0 0 0 0 0.9143 4.4052 0.8530 O 0 0 0 0 0 0 3.3472 4.9440 0.3316 O 0 0 0 0 0 0 5.3518 2.0214 -3.1294 H 0 0 0 0 0 0 2.2359 2.2397 -7.1414 H 0 0 0 0 0 0 0.5567 2.6483 -7.4717 H 0 0 0 0 0 0 0.6644 1.4908 -2.1368 H 0 0 0 0 0 0 -0.5519 1.9446 -0.9603 H 0 0 0 0 0 0 -0.2584 -0.3179 -1.1423 H 0 0 0 0 0 0 1.4992 4.0563 1.5135 H 0 0 0 0 0 0 2.6945 5.5194 0.7123 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 M END > ZINC03794628 > 9_R_17_2_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_R_17_13_18_16 > 23.9319 > 0.000123347 > 1 > 9_R_17_2_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_R_17_13_18_16 > 9_R_17_2_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_R_17_13_18_16 > ZINC03794628-1598 $$$$ ZINC03795350 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.0037 3.7412 0.0634 C 0 0 0 0 0 0 -0.5345 3.7934 0.2461 C 0 0 2 0 0 0 -0.7762 4.1332 1.2544 H 0 0 0 0 0 0 -0.9538 2.3521 0.1110 C 0 0 0 0 0 0 0.0633 1.5390 -0.1661 C 0 0 0 0 0 0 1.3764 2.2709 -0.2707 C 0 0 1 0 0 0 2.0572 1.8741 0.4842 H 0 0 0 0 0 0 1.9991 2.1171 -1.5792 N 0 0 0 0 0 0 3.1920 1.4943 -1.8968 C 0 0 0 0 0 0 3.2344 1.6587 -3.2949 C 0 0 0 0 0 0 4.3711 1.1129 -3.9307 C 0 0 0 0 0 0 5.3034 0.4955 -3.1734 N 0 0 0 0 0 0 5.1185 0.4244 -1.8548 C 0 0 0 0 0 0 4.1173 0.8718 -1.1077 N 0 0 0 0 0 0 6.1014 -0.2036 -1.1649 N 0 0 0 0 0 0 4.5860 1.1678 -5.2527 N 0 0 0 0 0 0 2.1123 2.3387 -3.7391 N 0 0 0 0 0 0 1.3757 2.6008 -2.6985 N 0 0 0 0 0 0 -1.2351 4.6928 -0.7848 C 0 0 0 0 0 0 -2.6259 4.7101 -0.5334 O 0 0 0 0 0 0 1.4927 4.0403 0.9913 H 0 0 0 0 0 0 1.3468 4.4414 -0.6997 H 0 0 0 0 0 0 -1.9858 2.0516 0.2246 H 0 0 0 0 0 0 -0.0152 0.4711 -0.3097 H 0 0 0 0 0 0 6.7813 -0.7284 -1.6908 H 0 0 0 0 0 0 5.9180 -0.4560 -0.2077 H 0 0 0 0 0 0 3.9337 1.6419 -5.8613 H 0 0 0 0 0 0 5.4305 0.7949 -5.6574 H 0 0 0 0 0 0 -0.8505 5.7120 -0.7254 H 0 0 0 0 0 0 -1.0493 4.3343 -1.7992 H 0 0 0 0 0 0 -3.0499 5.2269 -1.2025 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03795350 > 2_R_19_4_1_3 > 6_S_8_5_1_7 > -40.3615 > 8.26642e-05 > 1 > 2_R_19_4_1_3 > 6_S_8_5_1_7 > 2_R_19_4_1_3 > 6_S_8_5_1_7 > ZINC03795350-1599 $$$$ ZINC03795350 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.9667 3.6887 -0.1692 C 0 0 0 0 0 0 -0.5210 3.7892 0.2507 C 0 0 2 0 0 0 -0.5895 3.9748 1.3238 H 0 0 0 0 0 0 -1.0536 2.4046 -0.0116 C 0 0 0 0 0 0 -0.1081 1.5490 -0.3920 C 0 0 0 0 0 0 1.2528 2.1910 -0.4557 C 0 0 1 0 0 0 1.8501 1.7655 0.3507 H 0 0 0 0 0 0 1.9307 1.9704 -1.7272 N 0 0 0 0 0 0 3.1678 1.4250 -1.9820 C 0 0 0 0 0 0 3.2513 1.4823 -3.3783 C 0 0 0 0 0 0 4.4485 0.9747 -3.9270 C 0 0 0 0 0 0 5.3956 0.4858 -3.0843 N 0 0 0 0 0 0 5.2228 0.4736 -1.7543 C 0 0 0 0 0 0 6.2517 -0.0460 -1.0088 N 0 0 0 0 0 0 4.7158 0.9429 -5.2398 N 0 0 0 0 0 0 2.0997 2.0421 -3.8963 N 0 0 0 0 0 0 1.3153 2.3287 -2.8964 N 0 0 0 0 0 0 -1.3040 4.8717 -0.5095 C 0 0 0 0 0 0 -2.6313 4.9112 -0.0278 O 0 0 0 0 0 0 1.6182 4.0775 0.6140 H 0 0 0 0 0 0 1.1473 4.3015 -1.0537 H 0 0 0 0 0 0 -2.1025 2.1712 0.1084 H 0 0 0 0 0 0 -0.2777 0.5086 -0.6284 H 0 0 0 0 0 0 7.0724 -0.3944 -1.4868 H 0 0 0 0 0 0 6.2222 -0.1138 -0.0031 H 0 0 0 0 0 0 4.0385 1.2926 -5.9081 H 0 0 0 0 0 0 5.5747 0.5732 -5.6199 H 0 0 0 0 0 0 -0.8430 5.8498 -0.3642 H 0 0 0 0 0 0 -1.3080 4.6678 -1.5818 H 0 0 0 0 0 0 -3.1159 5.5682 -0.5067 H 0 0 0 0 0 0 4.1208 0.9350 -1.1568 N 0 3 0 0 0 0 3.9395 0.9501 -0.1545 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 2 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC03795350 > 2_R_18_4_1_3 > 6_S_8_5_1_7 > -16.329 > 0.000115595 > 1 > 2_R_18_4_1_3 > 6_S_8_5_1_7 > 2_R_18_4_1_3 > 6_S_8_5_1_7 > ZINC03795350-1600 $$$$ ZINC03796224 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.3703 2.1614 -0.6523 C 0 0 0 0 0 0 -0.0964 1.4287 -0.2650 C 0 0 0 0 0 0 1.1020 2.0526 -0.1611 C 0 0 0 0 0 0 2.2773 1.4098 0.1904 N 0 0 0 0 0 0 2.2627 0.0170 0.4049 C 0 0 0 0 0 0 3.2917 -0.6148 0.6515 O 0 0 0 0 0 0 1.0261 -0.6394 0.3233 N 0 0 0 0 0 0 -0.1849 -0.0095 -0.0107 C 0 0 0 0 0 0 -1.2298 -0.6619 -0.0924 O 0 0 0 0 0 0 0.9994 -2.0139 0.5636 N 0 0 0 0 0 0 3.5778 2.1825 0.2101 C 0 0 1 0 0 0 3.3179 3.2249 0.0218 H 0 0 0 0 0 0 4.3799 2.0372 1.5133 C 0 0 0 0 0 0 5.6795 1.3932 1.0504 C 0 0 1 0 0 0 5.5790 0.3095 1.1373 H 0 0 0 0 0 0 5.7331 1.7830 -0.4367 C 0 0 2 0 0 0 6.0984 2.8071 -0.5395 H 0 0 0 0 0 0 4.3698 1.7207 -0.8320 O 0 0 0 0 0 0 6.5297 0.8119 -1.3241 C 0 0 0 0 0 0 6.8311 1.4310 -2.5603 O 0 0 0 0 0 0 6.8236 1.8868 1.8281 N 0 0 0 0 0 0 7.8151 1.1473 1.8815 N 0 3 0 0 0 0 8.6827 0.4156 1.8099 N 0 5 0 0 0 0 -1.7822 1.7382 -1.5693 H 0 0 0 0 0 0 -2.1190 2.0534 0.1335 H 0 0 0 0 0 0 -1.2009 3.2253 -0.8159 H 0 0 0 0 0 0 1.1358 3.1124 -0.3696 H 0 0 0 0 0 0 0.2041 -2.4071 0.0628 H 0 0 0 0 0 0 1.8633 -2.4168 0.2060 H 0 0 0 0 0 0 4.5488 3.0352 1.9193 H 0 0 0 0 0 0 3.8529 1.4487 2.2644 H 0 0 0 0 0 0 7.4732 0.5428 -0.8497 H 0 0 0 0 0 0 5.9716 -0.1127 -1.4807 H 0 0 0 0 0 0 7.1564 0.7754 -3.1590 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 22 23 2 0 0 0 M CHG 2 22 1 23 -1 M END > ZINC03796224 > 11_R_18_4_13_12 > 14_S_21_16_13_15 > 16_S_18_19_14_17 > 3.63541 > 8.01947e-05 > 1 > 11_R_18_4_13_12 > 14_S_21_16_13_15 > 16_S_18_19_14_17 > 11_R_18_4_13_12 > 14_S_21_16_13_15 > 16_S_18_19_14_17 > ZINC03796224-1601 $$$$ ZINC03797021 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.5016 1.6806 -0.0462 C 0 0 0 0 0 0 -0.3457 2.0031 1.1737 C 0 0 0 0 0 0 0.1987 2.3484 2.3650 C 0 0 0 0 0 0 -0.5502 2.6541 3.4893 N 0 0 0 0 0 0 -1.9540 2.6059 3.4266 C 0 0 0 0 0 0 -2.6306 2.8928 4.4149 O 0 0 0 0 0 0 -2.5347 2.2259 2.2021 N 0 0 0 0 0 0 -1.8012 1.9347 1.0314 C 0 0 0 0 0 0 -2.3618 1.6593 -0.0321 O 0 0 0 0 0 0 -3.9828 2.1792 2.1248 C 0 0 0 0 0 0 -4.5896 3.5241 1.7020 C 0 0 0 0 0 0 -5.9970 3.4135 1.6744 O 0 0 0 0 0 0 0.0829 3.0601 4.8018 C 0 0 1 0 0 0 -0.5019 3.9048 5.1748 H 0 0 0 0 0 0 0.1325 1.8672 5.7625 C 0 0 0 0 0 0 1.5588 1.3848 5.6001 C 0 0 1 0 0 0 1.6159 0.7878 4.6864 H 0 0 0 0 0 0 2.2950 2.7169 5.3974 C 0 0 2 0 0 0 2.3962 3.2297 6.3564 H 0 0 0 0 0 0 1.4027 3.4512 4.5635 O 0 0 0 0 0 0 3.6559 2.5994 4.6883 C 0 0 0 0 0 0 4.3753 3.8085 4.8300 O 0 0 0 0 0 0 2.0080 0.6287 6.7751 N 0 0 0 0 0 0 2.9191 -0.1886 6.5923 N 0 3 0 0 0 0 3.7820 -0.8686 6.2982 N 0 5 0 0 0 0 0.2945 0.6665 -0.3901 H 0 0 0 0 0 0 1.5686 1.7586 0.1599 H 0 0 0 0 0 0 0.2631 2.3668 -0.8599 H 0 0 0 0 0 0 1.2756 2.3888 2.4259 H 0 0 0 0 0 0 -4.2556 1.3782 1.4355 H 0 0 0 0 0 0 -4.3596 1.8542 3.0961 H 0 0 0 0 0 0 -4.3051 4.3121 2.4010 H 0 0 0 0 0 0 -4.2305 3.8145 0.7134 H 0 0 0 0 0 0 -6.3632 4.2411 1.4009 H 0 0 0 0 0 0 -0.0447 2.2379 6.7731 H 0 0 0 0 0 0 -0.6204 1.1132 5.5313 H 0 0 0 0 0 0 4.2528 1.8067 5.1395 H 0 0 0 0 0 0 3.5293 2.3499 3.6344 H 0 0 0 0 0 0 5.1828 3.7519 4.3416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 24 25 2 0 0 0 M CHG 2 24 1 25 -1 M END > ZINC03797021 > 13_R_20_4_15_14 > 16_S_23_18_15_17 > 18_S_20_21_16_19 > 0.961627 > 9.71551e-05 > 1 > 13_R_20_4_15_14 > 16_S_23_18_15_17 > 18_S_20_21_16_19 > 13_R_20_4_15_14 > 16_S_23_18_15_17 > 18_S_20_21_16_19 > ZINC03797021-1602 $$$$ ZINC03798319 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.7056 5.2889 3.3352 C 0 0 0 0 0 0 2.9737 4.0296 3.1652 N 0 0 0 0 0 0 3.7293 2.9572 2.5055 C 0 0 0 0 0 0 3.0929 2.5237 1.1946 C 0 0 0 0 0 0 3.7947 2.7660 -0.0083 C 0 0 0 0 0 0 3.1987 2.4607 -1.2409 C 0 0 0 0 0 0 1.9029 1.9355 -1.2738 C 0 0 0 0 0 0 1.1969 1.6904 -0.0849 C 0 0 0 0 0 0 1.7947 1.9498 1.1784 C 0 0 0 0 0 0 1.1004 1.6502 2.4567 C 0 0 0 0 0 0 1.0011 2.6210 3.4994 C 0 0 0 0 0 0 0.2737 2.3314 4.6780 C 0 0 0 0 0 0 -0.2989 1.0666 4.8675 C 0 0 0 0 0 0 -0.1536 0.0880 3.8814 C 0 0 0 0 0 0 0.5348 0.3658 2.6906 C 0 0 0 0 0 0 0.6291 -0.6615 1.7899 O 0 0 0 0 0 0 -0.6840 -1.1524 4.0624 O 0 0 0 0 0 0 -0.9840 0.7433 5.9950 O 0 0 0 0 0 0 1.6422 3.9803 3.4116 C 0 0 0 0 0 0 0.9797 4.9719 3.7153 O 0 0 0 0 0 0 -0.0762 1.2038 -0.2132 O 0 0 0 0 0 0 1.3058 1.6609 -2.4659 O 0 0 0 0 0 0 3.8325 2.6782 -2.4227 O 0 0 0 0 0 0 3.6224 5.8944 2.4319 H 0 0 0 0 0 0 3.3159 5.8766 4.1687 H 0 0 0 0 0 0 4.7632 5.1221 3.5402 H 0 0 0 0 0 0 3.7911 2.0983 3.1761 H 0 0 0 0 0 0 4.7627 3.2565 2.3255 H 0 0 0 0 0 0 4.7829 3.2032 0.0031 H 0 0 0 0 0 0 0.1735 3.0790 5.4533 H 0 0 0 0 0 0 1.0089 -0.4029 0.9588 H 0 0 0 0 0 0 -0.4381 -1.6498 3.2898 H 0 0 0 0 0 0 -1.2613 -0.1603 5.8912 H 0 0 0 0 0 0 -0.5832 1.2482 0.5880 H 0 0 0 0 0 0 0.4311 1.3532 -2.2554 H 0 0 0 0 0 0 3.2235 2.4163 -3.1046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC03798319 > -30.4003 > 0.000143367 > 1 > ZINC03798319-1603 $$$$ ZINC03798672 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -2.6691 3.1808 -1.2724 C 0 0 0 0 0 0 -1.5169 2.5898 -0.9351 N 0 0 0 0 0 0 -1.5399 1.4472 -0.2180 C 0 0 0 0 0 0 -2.7881 0.8991 0.1605 C 0 0 0 0 0 0 -3.9239 1.6342 -0.2713 C 0 0 0 0 0 0 -3.9172 2.7882 -0.9980 N 0 0 0 0 0 0 -5.0102 0.9222 0.1981 N 0 0 0 0 0 0 -4.4804 -0.1515 0.8790 C 0 0 0 0 0 0 -3.1738 -0.2254 0.8796 N 0 0 0 0 0 0 -6.3939 1.2478 0.0607 C 0 0 1 0 0 0 -6.6255 1.9920 0.8256 H 0 0 0 0 0 0 -6.9533 1.5849 -1.3216 C 0 0 1 0 0 0 -6.2177 1.4998 -2.1233 H 0 0 0 0 0 0 -7.7942 0.3187 -1.1590 C 0 0 2 0 0 0 -8.8590 0.5580 -1.1175 H 0 0 0 0 0 0 -7.2583 0.0901 0.1733 O 0 0 0 0 0 0 -7.4950 -0.8923 -2.0403 C 0 0 0 0 0 0 -8.5070 -1.8653 -1.8784 O 0 0 0 0 0 0 -7.7334 2.8231 -1.3702 N 0 0 0 0 0 0 -7.0773 3.8727 -1.3490 N 0 3 0 0 0 0 -6.5954 4.9030 -1.3324 N 0 5 0 0 0 0 -0.3732 0.8842 0.1044 N 0 0 0 0 0 0 -2.5764 4.0968 -1.8410 H 0 0 0 0 0 0 -5.1103 -0.8830 1.3696 H 0 0 0 0 0 0 -7.4729 -0.6000 -3.0909 H 0 0 0 0 0 0 -6.5187 -1.3191 -1.8059 H 0 0 0 0 0 0 -8.2505 -2.6546 -2.3299 H 0 0 0 0 0 0 -0.3849 0.0347 0.6498 H 0 0 0 0 0 0 0.4871 1.3222 -0.1817 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 20 2 0 0 0 20 21 2 0 0 0 22 28 1 0 0 0 22 29 1 0 0 0 M CHG 2 20 1 21 -1 M END > ZINC03798672 > 10_R_16_7_12_11 > 12_R_19_10_14_13 > 14_S_16_17_12_15 > -14.2982 > 6.45173e-05 > 1 > 10_R_16_7_12_11 > 12_R_19_10_14_13 > 14_S_16_17_12_15 > 10_R_16_7_12_11 > 12_R_19_10_14_13 > 14_S_16_17_12_15 > ZINC03798672-1604 $$$$ ZINC03799165 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.1594 2.0289 -0.2497 C 0 0 0 0 0 0 -1.2265 3.3778 -0.2105 C 0 0 0 0 0 0 -0.1260 4.1689 0.0796 N 0 0 0 0 0 0 1.1272 3.5583 0.2938 C 0 0 0 0 0 0 2.1410 4.2153 0.5011 O 0 0 0 0 0 0 1.1776 2.1953 0.2571 N 0 0 0 0 0 0 0.1305 1.4315 0.0079 C 0 0 0 0 0 0 0.2620 0.0868 -0.0123 N 0 0 0 0 0 0 1.5255 -0.4772 0.2669 N 0 0 0 0 0 0 -0.2571 5.6800 0.0696 C 0 0 1 0 0 0 -1.3026 5.8753 -0.1690 H 0 0 0 0 0 0 0.1493 6.3891 1.3825 C 0 0 0 0 0 0 1.4333 7.1165 0.9997 C 0 0 1 0 0 0 2.3053 6.4967 1.2011 H 0 0 0 0 0 0 1.2559 7.3256 -0.5116 C 0 0 2 0 0 0 0.6529 8.2175 -0.6921 H 0 0 0 0 0 0 0.5315 6.1829 -0.9648 O 0 0 0 0 0 0 2.5799 7.3770 -1.2826 C 0 0 0 0 0 0 2.3058 7.6864 -2.6349 O 0 0 0 0 0 0 1.5721 8.3334 1.7183 O 0 0 0 0 0 0 -0.8183 7.2611 1.6805 F 0 0 0 0 0 0 0.3070 5.5416 2.4016 F 0 0 0 0 0 0 -2.0487 1.4554 -0.4657 H 0 0 0 0 0 0 -2.1840 3.8374 -0.4070 H 0 0 0 0 0 0 -0.5091 -0.5538 -0.1379 H 0 0 0 0 0 0 2.0358 -0.5965 -0.6068 H 0 0 0 0 0 0 2.0495 0.2100 0.8129 H 0 0 0 0 0 0 3.2298 8.1487 -0.8677 H 0 0 0 0 0 0 3.1114 6.4263 -1.2117 H 0 0 0 0 0 0 1.7200 7.0159 -2.9583 H 0 0 0 0 0 0 1.5286 8.1259 2.6402 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03799165 > 10_R_17_3_12_11 > 13_R_20_12_15_14 > 15_R_17_13_18_16 > 11.5072 > 5.81036e-05 > 1 > 10_R_17_3_12_11 > 13_R_20_12_15_14 > 15_R_17_13_18_16 > 10_R_17_3_12_11 > 13_R_20_12_15_14 > 15_R_17_13_18_16 > ZINC03799165-1605 $$$$ ZINC03799187 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.4034 7.5843 5.3828 C 0 0 0 0 0 0 0.3525 6.4237 4.7656 C 0 0 0 0 0 0 0.4985 6.2508 3.4356 C 0 0 0 0 0 0 1.1962 5.1772 2.9017 N 0 0 0 0 0 0 1.7448 4.1772 3.7469 C 0 0 0 0 0 0 2.3286 3.1728 3.3344 O 0 0 0 0 0 0 1.6000 4.3599 5.1696 N 0 0 0 0 0 0 0.9472 5.4208 5.6463 C 0 0 0 0 0 0 0.9316 5.3963 6.9743 N 0 0 0 0 0 0 1.6259 4.2314 7.2858 N 0 0 0 0 0 0 2.0267 3.6060 6.2109 N 0 0 0 0 0 0 1.2696 5.0246 1.3978 C 0 0 1 0 0 0 0.7342 5.8828 0.9892 H 0 0 0 0 0 0 2.6969 4.9284 0.8154 C 0 0 0 0 0 0 2.7709 3.4901 0.3097 C 0 0 1 0 0 0 3.1640 2.8219 1.0748 H 0 0 0 0 0 0 1.2957 3.1697 0.0235 C 0 0 2 0 0 0 1.0117 3.5808 -0.9470 H 0 0 0 0 0 0 0.5838 3.8657 1.0469 O 0 0 0 0 0 0 0.9701 1.6707 0.1130 C 0 0 0 0 0 0 -0.2829 1.4060 -0.4929 O 0 0 0 0 0 0 3.5894 3.4053 -0.8452 O 0 0 0 0 0 0 2.7658 5.7819 -0.2106 F 0 0 0 0 0 0 3.6356 5.2336 1.7134 F 0 0 0 0 0 0 0.2540 8.1546 6.0402 H 0 0 0 0 0 0 -0.7970 8.2596 4.6229 H 0 0 0 0 0 0 -1.2391 7.2147 5.9782 H 0 0 0 0 0 0 0.0534 6.9765 2.7699 H 0 0 0 0 0 0 0.9763 1.3356 1.1515 H 0 0 0 0 0 0 1.7306 1.0950 -0.4169 H 0 0 0 0 0 0 -0.5036 0.4977 -0.3508 H 0 0 0 0 0 0 3.4216 4.1764 -1.3672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC03799187 > 12_R_19_4_14_13 > 15_R_22_14_17_16 > 17_R_19_15_20_18 > 45.8645 > 8.00918e-05 > 1 > 12_R_19_4_14_13 > 15_R_22_14_17_16 > 17_R_19_15_20_18 > 12_R_19_4_14_13 > 15_R_22_14_17_16 > 17_R_19_15_20_18 > ZINC03799187-1606 $$$$ ZINC03800020 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.1931 2.3901 1.3334 C 0 0 0 0 0 0 3.7942 2.6888 0.0903 C 0 0 0 0 0 0 3.1452 2.3703 -1.1375 C 0 0 0 0 0 0 1.8706 1.7464 -1.0669 C 0 0 0 0 0 0 1.2870 1.4449 0.1733 C 0 0 0 0 0 0 1.9382 1.7638 1.3696 C 0 0 0 0 0 0 1.3175 1.4504 2.5372 O 0 0 0 0 0 0 0.0687 0.8387 0.1940 O 0 0 0 0 0 0 1.1517 1.4235 -2.1834 O 0 0 0 0 0 0 3.8350 2.6385 -2.4318 C 0 0 0 0 0 0 5.2097 2.2950 -2.5765 C 0 0 0 0 0 0 5.9081 2.5681 -3.7724 C 0 0 0 0 0 0 5.2433 3.1764 -4.8468 C 0 0 0 0 0 0 3.8890 3.5132 -4.7302 C 0 0 0 0 0 0 3.1903 3.2636 -3.5343 C 0 0 0 0 0 0 1.8865 3.6736 -3.4780 O 0 0 0 0 0 0 3.2437 4.0655 -5.7997 O 0 0 0 0 0 0 5.8744 3.4463 -6.0204 O 0 0 0 0 0 0 5.9563 1.6259 -1.4300 C 0 0 0 0 0 0 6.2223 2.4942 -0.3315 O 0 0 0 0 0 0 5.1630 3.3553 0.0787 C 0 0 0 0 0 0 3.6956 2.6299 2.2592 H 0 0 0 0 0 0 0.4975 1.0345 2.2939 H 0 0 0 0 0 0 -0.1469 0.7020 -0.7226 H 0 0 0 0 0 0 1.3522 2.0715 -2.8584 H 0 0 0 0 0 0 6.9530 2.3104 -3.8687 H 0 0 0 0 0 0 1.8037 4.5649 -3.7951 H 0 0 0 0 0 0 2.3280 3.8253 -5.7949 H 0 0 0 0 0 0 5.2414 3.8681 -6.5893 H 0 0 0 0 0 0 5.3867 0.7622 -1.0832 H 0 0 0 0 0 0 6.9074 1.2253 -1.7823 H 0 0 0 0 0 0 5.4036 3.7408 1.0700 H 0 0 0 0 0 0 5.1317 4.2281 -0.5752 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 23 1 0 0 0 8 24 1 0 0 0 9 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03800020 > -23.7264 > 0.000143911 > 1 > ZINC03800020-1607 $$$$ ZINC03801053 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 0.1653 1.6346 -0.0014 C 0 0 0 0 0 0 0.0177 0.1031 -0.0435 C 0 0 1 0 0 0 -1.0314 -0.1616 -0.1884 H 0 0 0 0 0 0 0.8460 -0.4996 -1.1813 C 0 0 0 0 0 0 1.8490 -1.1301 -0.8556 O 0 0 0 0 0 0 0.4365 -0.2818 -2.4432 N 0 0 0 0 0 0 0.9997 -0.7925 -3.6411 C 0 0 0 0 0 0 1.8558 -1.8209 -3.6657 N 0 0 0 0 0 0 2.2429 -2.1367 -4.9611 N 0 0 0 0 0 0 1.6522 -1.3424 -5.8649 C 0 0 0 0 0 0 0.5502 -0.1408 -5.2068 S 0 0 0 0 0 0 1.9119 -1.4638 -7.6284 S 0 0 0 0 0 0 0.8742 -0.6564 -8.2841 O 0 0 0 0 0 0 3.3413 -1.2254 -7.8643 O 0 0 0 0 0 0 1.6128 -3.0943 -8.0050 N 0 0 0 0 0 0 1.2069 1.9410 0.1169 H 0 0 0 0 0 0 -0.2018 2.0965 -0.9196 H 0 0 0 0 0 0 -0.4044 2.0722 0.8197 H 0 0 0 0 0 0 -0.3504 0.3318 -2.5865 H 0 0 0 0 0 0 2.3514 -3.6542 -7.5831 H 0 0 0 0 0 0 1.6269 -3.1939 -9.0173 H 0 0 0 0 0 0 0.0666 -0.0847 2.0392 H 0 0 0 0 0 0 0.2999 -1.4966 1.1848 H 0 0 0 0 0 0 0.4809 -0.5030 1.2216 N 0 3 0 0 0 0 1.4903 -0.4109 1.2258 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 1 0 0 0 15 21 1 0 0 0 22 24 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 M CHG 1 24 1 M END > ZINC03801053 > 2_S_24_4_1_3 > -37.4813 > 8.28358e-05 > 1 > 2_S_24_4_1_3 > 2_S_24_4_1_3 > ZINC03801053-1608 $$$$ ZINC03801492 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.6915 5.0989 -1.2458 C 0 0 0 0 0 0 -0.6234 4.7084 -1.6104 C 0 0 0 0 0 0 -0.5965 3.0642 0.0714 C 0 0 0 0 0 0 0.7214 3.3770 0.4914 C 0 0 0 0 0 0 1.3740 4.4333 -0.1958 C 0 0 0 0 0 0 2.6220 4.7924 0.1422 N 0 0 0 0 0 0 1.1210 2.5507 1.5250 N 0 0 0 0 0 0 0.0386 1.7905 1.6989 C 0 0 0 0 0 0 -1.0251 2.0224 0.8896 N 0 0 0 0 0 0 -2.3641 1.4259 0.8647 C 0 0 1 0 0 0 -3.0706 2.1746 1.2289 H 0 0 0 0 0 0 -2.7532 0.9786 -0.5655 C 0 0 1 0 0 0 -1.8641 0.6464 -1.1070 H 0 0 0 0 0 0 -3.6961 -0.2354 -0.4206 C 0 0 1 0 0 0 -3.4747 -1.0059 -1.1626 H 0 0 0 0 0 0 -3.4011 -0.7168 0.9847 C 0 0 0 0 0 0 -2.6550 0.1676 1.6541 C 0 0 0 0 0 0 -2.2141 0.1102 3.3245 Cl 0 0 0 0 0 0 -3.9602 -2.0303 1.4980 C 0 0 0 0 0 0 -3.6393 -3.0748 0.6026 O 0 0 0 0 0 0 -5.0348 0.2242 -0.5572 O 0 0 0 0 0 0 -3.3775 2.0267 -1.2805 O 0 0 0 0 0 0 1.1748 5.9041 -1.7853 H 0 0 0 0 0 0 -1.1877 5.1647 -2.4168 H 0 0 0 0 0 0 3.0902 4.3103 0.9029 H 0 0 0 0 0 0 3.1355 5.5505 -0.2852 H 0 0 0 0 0 0 0.0468 1.0293 2.4668 H 0 0 0 0 0 0 -3.5614 -2.2585 2.4875 H 0 0 0 0 0 0 -5.0440 -1.9493 1.5932 H 0 0 0 0 0 0 -3.9213 -3.9026 0.9719 H 0 0 0 0 0 0 -5.5985 -0.5339 -0.6627 H 0 0 0 0 0 0 -4.2990 1.7422 -1.2778 H 0 0 0 0 0 0 -1.2336 3.7019 -0.9413 N 0 3 0 0 0 0 -2.1763 3.3520 -1.2091 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 24 1 0 0 0 2 33 2 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC03801492 > 10_S_9_17_12_11 > 12_S_22_14_10_13 > 14_R_21_12_16_15 > 60.3088 > 0.000148906 > 1 > 10_S_9_17_12_11 > 12_S_22_14_10_13 > 14_R_21_12_16_15 > 10_S_9_17_12_11 > 12_S_22_14_10_13 > 14_R_21_12_16_15 > ZINC03801492-1609 $$$$ ZINC03801492 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.5728 5.1883 -1.1979 C 0 0 0 0 0 0 -0.7804 4.8424 -1.4271 C 0 0 0 0 0 0 -0.5666 3.0025 0.0444 C 0 0 0 0 0 0 0.7733 3.3047 0.2707 C 0 0 0 0 0 0 1.3868 4.4109 -0.3342 C 0 0 0 0 0 0 2.6801 4.7126 -0.1140 N 0 0 0 0 0 0 0.1934 1.4432 1.4337 C 0 0 0 0 0 0 -0.9042 1.8741 0.7836 N 0 0 0 0 0 0 -2.3044 1.3845 0.7906 C 0 0 1 0 0 0 -2.9325 2.1937 1.1695 H 0 0 0 0 0 0 -2.7873 0.9424 -0.6135 C 0 0 1 0 0 0 -1.9477 0.5777 -1.2096 H 0 0 0 0 0 0 -3.7763 -0.2300 -0.4046 C 0 0 1 0 0 0 -3.6284 -1.0221 -1.1427 H 0 0 0 0 0 0 -3.4443 -0.6995 0.9954 C 0 0 0 0 0 0 -2.6446 0.1682 1.6206 C 0 0 0 0 0 0 -2.0560 0.0865 3.2440 Cl 0 0 0 0 0 0 -3.9742 -2.0168 1.5238 C 0 0 0 0 0 0 -3.4449 -3.0670 0.7441 O 0 0 0 0 0 0 -5.0941 0.2942 -0.4807 O 0 0 0 0 0 0 -3.4159 2.0093 -1.2889 O 0 0 0 0 0 0 0.9793 6.0550 -1.7090 H 0 0 0 0 0 0 -1.4442 5.3841 -2.0990 H 0 0 0 0 0 0 3.2935 4.2285 0.5277 H 0 0 0 0 0 0 3.1228 5.5144 -0.5535 H 0 0 0 0 0 0 0.2615 0.5829 2.0843 H 0 0 0 0 0 0 -3.7011 -2.1608 2.5703 H 0 0 0 0 0 0 -5.0642 -2.0221 1.4676 H 0 0 0 0 0 0 -3.8283 -3.8916 1.0226 H 0 0 0 0 0 0 -5.7064 -0.4217 -0.6181 H 0 0 0 0 0 0 -4.3447 1.7465 -1.2847 H 0 0 0 0 0 0 -1.2966 3.7635 -0.7938 N 0 3 0 0 0 0 -2.2704 3.4653 -1.0083 H 0 0 0 0 0 0 1.2049 2.2947 1.1422 N 0 3 0 0 0 0 2.1471 2.2038 1.5107 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 23 1 0 0 0 2 32 2 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 34 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 32 33 1 0 0 0 34 35 1 0 0 0 M CHG 2 32 1 34 1 M END > ZINC03801492 > 9_S_8_16_11_10 > 11_S_21_13_9_12 > 13_R_20_11_15_14 > 124.93 > 6.85321e-05 > 1 > 9_S_8_16_11_10 > 11_S_21_13_9_12 > 13_R_20_11_15_14 > 9_S_8_16_11_10 > 11_S_21_13_9_12 > 13_R_20_11_15_14 > ZINC03801492-1610 $$$$ ZINC03801495 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.6710 5.1159 -1.2150 C 0 0 0 0 0 0 -0.6771 4.7884 -1.5145 C 0 0 0 0 0 0 -0.5882 3.0230 0.0373 C 0 0 0 0 0 0 0.7602 3.2777 0.3964 C 0 0 0 0 0 0 1.3987 4.3623 -0.2593 C 0 0 0 0 0 0 2.6743 4.6681 0.0232 N 0 0 0 0 0 0 1.1957 2.3844 1.3573 N 0 0 0 0 0 0 0.1046 1.6411 1.5523 C 0 0 0 0 0 0 -0.9879 1.9319 0.8024 N 0 0 0 0 0 0 -2.3276 1.3457 0.8432 C 0 0 1 0 0 0 -2.9663 2.0125 1.4257 H 0 0 0 0 0 0 -2.9352 1.1217 -0.5582 C 0 0 1 0 0 0 -2.1510 0.8090 -1.2520 H 0 0 0 0 0 0 -3.9344 -0.0441 -0.4052 C 0 0 1 0 0 0 -3.9399 -0.6817 -1.2917 H 0 0 0 0 0 0 -3.3937 -0.7744 0.8094 C 0 0 0 0 0 0 -2.4886 -0.0231 1.4581 C 0 0 0 0 0 0 -1.8057 -0.4088 2.5483 F 0 0 0 0 0 0 -3.8629 -2.1943 1.1075 C 0 0 0 0 0 0 -3.0529 -2.8444 2.0648 O 0 0 0 0 0 0 -5.2218 0.5156 -0.1751 O 0 0 0 0 0 0 -3.5717 2.2833 -1.0542 O 0 0 0 0 0 0 1.1422 5.9459 -1.7270 H 0 0 0 0 0 0 -1.2813 5.3217 -2.2407 H 0 0 0 0 0 0 3.1683 4.1316 0.7294 H 0 0 0 0 0 0 3.1719 5.4594 -0.3605 H 0 0 0 0 0 0 0.1213 0.8502 2.2916 H 0 0 0 0 0 0 -4.8942 -2.1606 1.4615 H 0 0 0 0 0 0 -3.8515 -2.7807 0.1877 H 0 0 0 0 0 0 -3.4529 -3.6649 2.3215 H 0 0 0 0 0 0 -5.8784 -0.1697 -0.2094 H 0 0 0 0 0 0 -4.5009 2.0946 -0.8836 H 0 0 0 0 0 0 -1.2718 3.7507 -0.8799 N 0 3 0 0 0 0 -2.2493 3.4602 -1.0888 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 24 1 0 0 0 2 33 2 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC03801495 > 10_S_9_17_12_11 > 12_S_22_14_10_13 > 14_R_21_12_16_15 > 63.572 > 9.76701e-05 > 1 > 10_S_9_17_12_11 > 12_S_22_14_10_13 > 14_R_21_12_16_15 > 10_S_9_17_12_11 > 12_S_22_14_10_13 > 14_R_21_12_16_15 > ZINC03801495-1611 $$$$ ZINC03801495 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.6026 5.1324 -1.2301 C 0 0 0 0 0 0 -0.7576 4.8081 -1.4483 C 0 0 0 0 0 0 -0.5569 2.9516 0.0054 C 0 0 0 0 0 0 0.7855 3.2441 0.2346 C 0 0 0 0 0 0 1.4108 4.3422 -0.3728 C 0 0 0 0 0 0 2.7073 4.6307 -0.1535 N 0 0 0 0 0 0 0.1817 1.4106 1.4274 C 0 0 0 0 0 0 -0.9004 1.8198 0.7372 N 0 0 0 0 0 0 -2.2992 1.3317 0.7836 C 0 0 1 0 0 0 -2.8785 2.0544 1.3618 H 0 0 0 0 0 0 -2.9588 1.1030 -0.5980 C 0 0 1 0 0 0 -2.2097 0.7741 -1.3219 H 0 0 0 0 0 0 -3.9834 -0.0395 -0.4000 C 0 0 1 0 0 0 -4.0321 -0.6917 -1.2750 H 0 0 0 0 0 0 -3.4340 -0.7558 0.8165 C 0 0 0 0 0 0 -2.5127 -0.0065 1.4392 C 0 0 0 0 0 0 -1.8173 -0.3850 2.5244 F 0 0 0 0 0 0 -3.8929 -2.1674 1.1546 C 0 0 0 0 0 0 -2.9053 -2.8692 1.8822 O 0 0 0 0 0 0 -5.2451 0.5572 -0.1375 O 0 0 0 0 0 0 -3.6012 2.2655 -1.0759 O 0 0 0 0 0 0 1.0166 5.9980 -1.7371 H 0 0 0 0 0 0 -1.4225 5.3695 -2.1026 H 0 0 0 0 0 0 3.3282 4.1124 0.4534 H 0 0 0 0 0 0 3.1582 5.4293 -0.5905 H 0 0 0 0 0 0 0.2315 0.5758 2.1136 H 0 0 0 0 0 0 -4.8218 -2.1195 1.7256 H 0 0 0 0 0 0 -4.1024 -2.7180 0.2361 H 0 0 0 0 0 0 -3.2660 -3.6933 2.1897 H 0 0 0 0 0 0 -5.9374 -0.0889 -0.2334 H 0 0 0 0 0 0 -4.5357 2.0791 -0.9264 H 0 0 0 0 0 0 -1.2823 3.7303 -0.8203 N 0 3 0 0 0 0 -2.2743 3.4645 -1.0033 H 0 0 0 0 0 0 1.2036 2.2443 1.1238 N 0 3 0 0 0 0 2.1386 2.1571 1.5108 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 23 1 0 0 0 2 32 2 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 34 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 32 33 1 0 0 0 34 35 1 0 0 0 M CHG 2 32 1 34 1 M END > ZINC03801495 > 9_S_8_16_11_10 > 11_S_21_13_9_12 > 13_R_20_11_15_14 > 124.534 > 0.00011392 > 1 > 9_S_8_16_11_10 > 11_S_21_13_9_12 > 13_R_20_11_15_14 > 9_S_8_16_11_10 > 11_S_21_13_9_12 > 13_R_20_11_15_14 > ZINC03801495-1612 $$$$ ZINC03804364 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.6218 2.9346 -2.3720 C 0 0 0 0 0 0 1.6654 3.0803 -3.2242 C 0 0 0 0 0 0 1.9634 2.0251 -4.1931 C 0 0 0 0 0 0 2.8814 2.0315 -5.0108 O 0 0 0 0 0 0 1.1032 0.9316 -4.1476 N 0 0 0 0 0 0 1.2740 0.1918 -4.8092 H 0 0 0 0 0 0 0.0325 0.7793 -3.2800 C 0 0 0 0 0 0 -0.6633 -0.2294 -3.3275 O 0 0 0 0 0 0 -0.2015 1.8133 -2.3559 N 0 0 0 0 0 0 -1.3805 1.6758 -1.4163 C 0 0 1 0 0 0 -2.2282 1.3796 -2.0398 H 0 0 0 0 0 0 -1.0674 0.6869 -0.2881 C 0 0 0 0 0 0 -0.6401 1.6198 0.8235 C 0 0 1 0 0 0 0.3971 1.9158 0.6555 H 0 0 0 0 0 0 -1.5748 2.8301 0.6135 C 0 0 2 0 0 0 -1.6256 2.9150 -0.8140 O 0 0 0 0 0 0 -0.9415 4.1245 1.1799 C 0 0 0 0 0 0 -1.8069 5.2427 1.0721 O 0 0 0 0 0 0 -2.9093 2.5621 1.1806 N 0 0 0 0 0 0 -3.8605 3.2331 0.7602 N 0 3 0 0 0 0 -4.8143 3.7147 0.3666 N 0 5 0 0 0 0 -0.7526 1.0036 2.0971 O 0 0 0 0 0 0 2.6445 4.5026 -3.1722 Cl 0 0 0 0 0 0 0.4413 3.7464 -1.6845 H 0 0 0 0 0 0 -1.9904 0.1664 -0.0284 H 0 0 0 0 0 0 -0.3156 -0.0502 -0.5698 H 0 0 0 0 0 0 -0.7087 3.9765 2.2360 H 0 0 0 0 0 0 0.0011 4.3460 0.6787 H 0 0 0 0 0 0 -1.3983 5.9890 1.4843 H 0 0 0 0 0 0 -0.2210 0.2223 2.1164 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 22 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 20 21 2 0 0 0 22 30 1 0 0 0 M CHG 2 20 1 21 -1 M END > ZINC03804364 > 10_R_16_9_12_11 > 13_S_22_15_12_14 > 15_R_16_19_13_17 > -6.57876 > 8.28603e-05 > 1 > 10_R_16_9_12_11 > 13_S_22_15_12_14 > 15_R_16_19_13_17 > 10_R_16_9_12_11 > 13_S_22_15_12_14 > 15_R_16_19_13_17 > ZINC03804364-1613 $$$$ ZINC03806494 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.1302 -0.8776 -0.6188 C 0 0 0 0 0 0 -0.8433 -2.2702 -0.5342 C 0 0 0 0 0 0 0.2977 -2.5375 0.1667 C 0 0 0 0 0 0 1.0759 -1.0932 0.7445 S 0 0 0 0 0 0 -0.1830 -0.1189 0.0202 C 0 0 0 0 0 0 -0.1817 1.6462 0.1583 S 0 0 0 0 0 0 1.0234 2.1576 -0.5043 O 0 0 0 0 0 0 -1.5281 2.0912 -0.2229 O 0 0 0 0 0 0 -0.0231 1.9427 1.8206 N 0 0 0 0 0 0 0.9222 -4.1697 0.4242 S 0 0 0 0 0 0 1.9551 -4.4166 -0.5926 O 0 0 0 0 0 0 1.2283 -4.3081 1.8564 O 0 0 0 0 0 0 -0.5594 -5.1893 0.0337 C 0 0 1 0 0 0 -1.2380 -5.0681 0.8765 H 0 0 0 0 0 0 -1.2302 -4.6530 -1.2469 C 0 0 0 0 0 0 -1.6588 -3.2672 -1.0960 N 0 0 0 0 0 0 -0.1786 -6.6743 -0.0985 C 0 0 0 0 0 0 0.5556 -7.2518 1.1216 C 0 0 0 0 0 0 0.6264 -8.6534 0.9828 O 0 0 0 0 0 0 -1.9921 -0.4686 -1.1253 H 0 0 0 0 0 0 0.2940 2.9016 1.9432 H 0 0 0 0 0 0 -0.9250 1.7966 2.2668 H 0 0 0 0 0 0 -0.5352 -4.7195 -2.0866 H 0 0 0 0 0 0 -2.0965 -5.2642 -1.5032 H 0 0 0 0 0 0 -2.4398 -2.9701 -1.6690 H 0 0 0 0 0 0 -1.0873 -7.2511 -0.2747 H 0 0 0 0 0 0 0.4474 -6.8136 -0.9814 H 0 0 0 0 0 0 1.5689 -6.8546 1.2002 H 0 0 0 0 0 0 0.0320 -7.0093 2.0476 H 0 0 0 0 0 0 1.1576 -9.0007 1.6852 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 21 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC03806494 > 13_R_10_15_17_14 > -64.046 > 8.42904e-05 > 1 > 13_R_10_15_17_14 > 13_R_10_15_17_14 > ZINC03806494-1614 $$$$ ZINC03806734 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.0797 1.4102 -0.0675 C 0 0 0 0 0 0 -0.0423 0.0951 -0.1691 N 0 0 0 0 0 0 1.2772 -0.3700 -0.1311 C 0 0 0 0 0 0 2.1369 0.7104 -0.0066 C 0 0 0 0 0 0 1.3421 1.8543 0.0270 N 0 0 0 0 0 0 1.8151 3.2717 0.1095 C 0 0 1 0 0 0 2.6197 3.2482 0.8467 H 0 0 0 0 0 0 2.2533 3.7461 -1.2918 C 0 0 1 0 0 0 2.2557 2.9293 -2.0184 H 0 0 0 0 0 0 1.2009 4.7984 -1.6259 C 0 0 1 0 0 0 0.3599 4.3548 -2.1620 H 0 0 0 0 0 0 0.7842 5.2830 -0.2382 C 0 0 2 0 0 0 1.5549 5.9379 0.1758 H 0 0 0 0 0 0 0.7510 4.0894 0.5266 O 0 0 0 0 0 0 -0.5940 5.9516 -0.1691 C 0 0 0 0 0 0 1.8042 5.8289 -2.3700 O 0 0 0 0 0 0 3.5350 4.3625 -1.2644 O 0 0 0 0 0 0 3.5279 0.7993 0.0729 N 0 0 0 0 0 0 1.6200 -1.8235 -0.2151 C 0 0 0 0 0 0 2.7615 -2.2689 -0.1789 O 0 0 0 0 0 0 0.5559 -2.6049 -0.3355 N 0 0 0 0 0 0 -0.7755 2.0692 -0.0748 H 0 0 0 0 0 0 -0.6006 6.8533 -0.7845 H 0 0 0 0 0 0 -1.3567 5.2839 -0.5727 H 0 0 0 0 0 0 -1.8732 6.6659 1.2817 H 0 0 0 0 0 0 -0.8628 5.4602 1.7918 H 0 0 0 0 0 0 2.7406 5.6981 -2.2098 H 0 0 0 0 0 0 4.1989 3.6915 -1.3802 H 0 0 0 0 0 0 4.0498 -0.0751 0.0638 H 0 0 0 0 0 0 4.0942 1.5899 0.3409 H 0 0 0 0 0 0 -0.3405 -2.1401 -0.3544 H 0 0 0 0 0 0 0.6666 -3.6024 -0.4010 H 0 0 0 0 0 0 -0.9338 6.2975 1.2271 N 0 3 0 0 0 0 -0.2837 6.9848 1.5831 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 17 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 15 33 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 25 33 1 0 0 0 26 33 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC03806734 > 6_R_14_5_8_7 > 8_R_17_6_10_9 > 10_R_16_8_12_11 > 12_R_14_10_15_13 > 52.6169 > 0.000109218 > 1 > 6_R_14_5_8_7 > 8_R_17_6_10_9 > 10_R_16_8_12_11 > 12_R_14_10_15_13 > 6_R_14_5_8_7 > 8_R_17_6_10_9 > 10_R_16_8_12_11 > 12_R_14_10_15_13 > ZINC03806734-1615 $$$$ ZINC03806734 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.0438 1.1408 0.1996 C 0 0 0 0 0 0 1.2327 -0.5349 -0.1929 C 0 0 0 0 0 0 1.9996 0.6281 -0.2012 C 0 0 0 0 0 0 1.1832 1.7115 0.0431 N 0 0 0 0 0 0 1.5503 3.1635 0.1654 C 0 0 1 0 0 0 2.2112 3.2029 1.0356 H 0 0 0 0 0 0 2.2244 3.6744 -1.1294 C 0 0 1 0 0 0 2.1491 2.9424 -1.9371 H 0 0 0 0 0 0 1.4123 4.9319 -1.4478 C 0 0 1 0 0 0 0.6841 4.7256 -2.2350 H 0 0 0 0 0 0 0.7008 5.2471 -0.1269 C 0 0 2 0 0 0 1.4056 5.7261 0.5578 H 0 0 0 0 0 0 0.3967 3.9428 0.3629 O 0 0 0 0 0 0 -0.5621 6.1200 -0.2979 C 0 0 0 0 0 0 2.2571 5.9973 -1.8241 O 0 0 0 0 0 0 3.5817 4.0260 -0.9030 O 0 0 0 0 0 0 3.3249 0.7509 -0.4009 N 0 0 0 0 0 0 1.6934 -1.9463 -0.4543 C 0 0 0 0 0 0 2.7413 -2.1645 -1.0423 O 0 0 0 0 0 0 0.9436 -2.9480 0.0036 N 0 0 0 0 0 0 -0.9204 1.7285 0.4157 H 0 0 0 0 0 0 -0.3458 6.9200 -1.0098 H 0 0 0 0 0 0 -1.3772 5.5371 -0.7294 H 0 0 0 0 0 0 -1.8280 7.3251 0.7880 H 0 0 0 0 0 0 -1.2207 6.0782 1.6702 H 0 0 0 0 0 0 3.1020 5.8419 -1.4094 H 0 0 0 0 0 0 4.0480 4.0279 -1.7351 H 0 0 0 0 0 0 3.8852 -0.0737 -0.6200 H 0 0 0 0 0 0 3.8536 1.6151 -0.3387 H 0 0 0 0 0 0 0.1413 -2.8503 0.5995 H 0 0 0 0 0 0 1.3014 -3.8764 -0.1904 H 0 0 0 0 0 0 -1.0019 6.7656 0.9625 N 0 3 0 0 0 0 -0.2817 7.3852 1.3126 H 0 0 0 0 0 0 -0.0713 -0.1848 0.0596 N 0 3 0 0 0 0 -0.8724 -0.8050 0.0816 H 0 0 0 0 0 0 1 4 1 0 0 0 1 21 1 0 0 0 1 34 2 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 16 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 15 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 14 22 1 0 0 0 14 23 1 0 0 0 14 32 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 24 32 1 0 0 0 25 32 1 0 0 0 32 33 1 0 0 0 34 35 1 0 0 0 M CHG 2 32 1 34 1 M END > ZINC03806734 > 5_R_13_4_7_6 > 7_R_16_5_9_8 > 9_R_15_7_11_10 > 11_R_13_9_14_12 > 144.524 > 9.76149e-05 > 1 > 5_R_13_4_7_6 > 7_R_16_5_9_8 > 9_R_15_7_11_10 > 11_R_13_9_14_12 > 5_R_13_4_7_6 > 7_R_16_5_9_8 > 9_R_15_7_11_10 > 11_R_13_9_14_12 > ZINC03806734-1616 $$$$ ZINC03806736 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.3975 5.7025 -0.7030 C 0 0 0 0 0 0 -1.9746 4.3600 -0.2342 C 0 0 2 0 0 0 -2.9938 4.2103 -0.5978 H 0 0 0 0 0 0 -1.9192 4.1440 1.2866 C 0 0 2 0 0 0 -1.0292 4.6205 1.7012 H 0 0 0 0 0 0 -1.7973 2.6222 1.4269 C 0 0 2 0 0 0 -1.0753 2.3388 2.1949 H 0 0 0 0 0 0 -1.3602 2.1752 0.0265 C 0 0 1 0 0 0 -2.0929 1.5411 -0.4716 H 0 0 0 0 0 0 -1.1441 3.3242 -0.7347 O 0 0 0 0 0 0 -0.0895 1.3711 0.0843 N 0 0 0 0 0 0 0.0198 -0.0122 -0.0908 C 0 0 0 0 0 0 1.3620 -0.3249 0.0230 C 0 0 0 0 0 0 2.0806 0.8399 0.2966 N 0 0 0 0 0 0 1.1684 1.8037 0.3289 C 0 0 0 0 0 0 1.6136 3.5234 0.6963 S 0 0 0 0 0 0 2.0271 -1.6586 -0.0917 C 0 0 0 0 0 0 1.4493 -2.7185 -0.3082 O 0 0 0 0 0 0 3.3420 -1.5926 0.0667 N 0 0 0 0 0 0 -1.1031 -0.8113 -0.3178 N 0 0 0 0 0 0 -3.0793 2.1379 1.7533 O 0 0 0 0 0 0 -3.0897 4.6175 1.9538 O 0 0 0 0 0 0 -1.6647 5.8513 -2.0797 O 0 0 0 0 0 0 -1.8642 6.5307 -0.1691 H 0 0 0 0 0 0 -0.3236 5.7561 -0.5191 H 0 0 0 0 0 0 2.9310 3.3045 0.6884 H 0 0 0 0 0 0 3.7137 -0.6696 0.2419 H 0 0 0 0 0 0 3.9024 -2.4242 0.0112 H 0 0 0 0 0 0 -2.0644 -0.5010 -0.2639 H 0 0 0 0 0 0 -1.0031 -1.8156 -0.4200 H 0 0 0 0 0 0 -3.5334 2.9364 2.0295 H 0 0 0 0 0 0 -3.1801 5.5461 1.7915 H 0 0 0 0 0 0 -1.3726 5.0577 -2.5092 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC03806736 > 2_R_10_4_1_3 > 4_R_22_6_2_5 > 6_R_21_8_4_7 > 8_R_10_11_6_9 > 39.8114 > 5.64697e-05 > 1 > 2_R_10_4_1_3 > 4_R_22_6_2_5 > 6_R_21_8_4_7 > 8_R_10_11_6_9 > 2_R_10_4_1_3 > 4_R_22_6_2_5 > 6_R_21_8_4_7 > 8_R_10_11_6_9 > ZINC03806736-1617 $$$$ ZINC03806736 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.4959 5.1701 0.5426 C 0 0 0 0 0 0 -1.7569 4.5378 -0.0828 C 0 0 2 0 0 0 -2.2987 5.2914 -0.6569 H 0 0 0 0 0 0 -2.6569 3.8586 0.9569 C 0 0 2 0 0 0 -2.6828 4.3998 1.9050 H 0 0 0 0 0 0 -2.0281 2.4790 1.0948 C 0 0 2 0 0 0 -1.2061 2.4965 1.8129 H 0 0 0 0 0 0 -1.5093 2.2159 -0.3285 C 0 0 1 0 0 0 -2.1681 1.5849 -0.9279 H 0 0 0 0 0 0 -1.3493 3.4636 -0.9302 O 0 0 0 0 0 0 -0.1848 1.4939 -0.3098 N 0 0 0 0 0 0 0.1859 0.3895 0.4369 C 0 0 0 0 0 0 1.4682 -0.0068 0.0666 C 0 0 0 0 0 0 0.9038 1.6727 -1.1244 C 0 0 0 0 0 0 1.0712 2.9199 -2.4327 S 0 0 0 0 0 0 2.2932 -1.1325 0.6281 C 0 0 0 0 0 0 2.0879 -1.5735 1.7487 O 0 0 0 0 0 0 3.2378 -1.6577 -0.1512 N 0 0 0 0 0 0 -0.6229 -0.1898 1.3461 N 0 0 0 0 0 0 -3.0513 1.5894 1.4758 O 0 0 0 0 0 0 -3.9901 3.7150 0.4729 O 0 0 0 0 0 0 0.3244 5.6799 -0.4882 O 0 0 0 0 0 0 -0.7827 5.9898 1.2038 H 0 0 0 0 0 0 0.0735 4.4580 1.1404 H 0 0 0 0 0 0 0.0982 3.7296 -1.9766 H 0 0 0 0 0 0 3.3719 -1.4321 -1.1211 H 0 0 0 0 0 0 3.7622 -2.4210 0.2584 H 0 0 0 0 0 0 -1.5643 0.1517 1.5613 H 0 0 0 0 0 0 -0.3039 -0.9602 1.9297 H 0 0 0 0 0 0 -3.8500 2.0315 1.1776 H 0 0 0 0 0 0 -4.3599 4.5732 0.3072 H 0 0 0 0 0 0 0.8317 6.4104 -0.1587 H 0 0 0 0 0 0 1.9066 0.8289 -0.9245 N 0 3 0 0 0 0 2.8061 0.8337 -1.3846 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 16 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 33 2 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC03806736 > 2_R_10_4_1_3 > 4_R_21_6_2_5 > 6_R_20_8_4_7 > 8_R_10_11_6_9 > 67.2997 > 8.35859e-05 > 1 > 2_R_10_4_1_3 > 4_R_21_6_2_5 > 6_R_20_8_4_7 > 8_R_10_11_6_9 > 2_R_10_4_1_3 > 4_R_21_6_2_5 > 6_R_20_8_4_7 > 8_R_10_11_6_9 > ZINC03806736-1618 $$$$ ZINC03807070 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 4.0481 2.4184 1.1233 C 0 0 0 0 0 0 3.2054 1.1629 1.2276 C 0 0 0 0 0 0 2.0051 0.9432 0.6552 C 0 0 0 0 0 0 1.2051 -0.3265 0.7646 C 0 0 1 0 0 0 0.8179 -0.4185 1.7802 H 0 0 0 0 0 0 0.0601 -0.0983 -0.2453 C 0 0 2 0 0 0 0.3765 -0.4052 -1.2452 H 0 0 0 0 0 0 -0.0933 1.3215 -0.2278 O 0 0 0 0 0 0 1.1775 1.8790 -0.1934 C 0 0 1 0 0 0 1.5926 1.9540 -1.2011 H 0 0 0 0 0 0 1.0274 3.2790 0.2969 N 0 0 0 0 0 0 1.4595 4.4176 -0.2856 C 0 0 0 0 0 0 1.1970 5.5651 0.3440 N 0 0 0 0 0 0 0.4876 5.1121 1.4409 C 0 0 0 0 0 0 0.3608 3.6933 1.4367 C 0 0 0 0 0 0 -0.3462 3.0355 2.4610 C 0 0 0 0 0 0 -0.9157 3.8116 3.4894 C 0 0 0 0 0 0 -0.1072 5.8355 2.5022 C 0 0 0 0 0 0 -0.0258 7.1700 2.5542 N 0 0 0 0 0 0 -1.2589 -0.7890 0.1393 C 0 0 0 0 0 0 -2.1933 -0.6699 -0.9164 O 0 0 0 0 0 0 1.9879 -1.4512 0.4209 O 0 0 0 0 0 0 5.0930 2.1417 0.9759 H 0 0 0 0 0 0 3.7634 3.0432 0.2796 H 0 0 0 0 0 0 3.9823 3.0031 2.0410 H 0 0 0 0 0 0 3.6344 0.3800 1.8372 H 0 0 0 0 0 0 2.0061 4.4001 -1.2184 H 0 0 0 0 0 0 -0.4609 1.9596 2.4373 H 0 0 0 0 0 0 -1.4821 3.3906 4.3138 H 0 0 0 0 0 0 0.4340 7.6451 1.7857 H 0 0 0 0 0 0 -0.5176 7.7492 3.2155 H 0 0 0 0 0 0 -1.0728 -1.8501 0.3131 H 0 0 0 0 0 0 -1.6722 -0.3743 1.0587 H 0 0 0 0 0 0 -2.9158 -1.2611 -0.7644 H 0 0 0 0 0 0 2.6490 -1.5997 1.0800 H 0 0 0 0 0 0 -0.7731 5.1615 3.4726 N 0 3 0 0 0 0 -1.2047 5.6797 4.2410 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 36 2 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03807070 > 4_S_22_6_3_5 > 6_R_8_4_20_7 > 9_R_8_11_3_10 > 58.7063 > 4.49212e-05 > 1 > 4_S_22_6_3_5 > 6_R_8_4_20_7 > 9_R_8_11_3_10 > 4_S_22_6_3_5 > 6_R_8_4_20_7 > 9_R_8_11_3_10 > ZINC03807070-1619 $$$$ ZINC03808642 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.0425 0.7741 8.2344 C 0 0 0 0 0 0 2.6918 0.8778 6.8520 C 0 0 0 0 0 0 1.6808 1.0603 5.8761 O 0 0 0 0 0 0 2.0223 1.1856 4.5840 C 0 0 0 0 0 0 3.1849 1.1353 4.1776 O 0 0 0 0 0 0 0.8249 1.3484 3.7448 C 0 0 0 0 0 0 0.8119 1.6143 2.4196 C 0 0 0 0 0 0 1.9988 1.7653 1.4717 C 0 0 1 0 0 0 2.6199 0.8824 1.6287 H 0 0 0 0 0 0 1.4105 1.6537 0.0459 C 0 0 0 0 0 0 -0.0328 1.1520 0.2080 C 0 0 1 0 0 0 0.0106 0.0610 0.2225 H 0 0 0 0 0 0 -0.4560 1.6475 1.5957 C 0 0 1 0 0 0 -0.8165 2.6757 1.5418 H 0 0 0 0 0 0 -1.4724 0.8138 2.1160 O 0 0 0 0 0 0 -0.9707 1.6090 -0.9225 C 0 0 0 0 0 0 -2.2399 0.9975 -0.7703 O 0 0 0 0 0 0 2.7718 3.0135 1.6727 N 0 0 0 0 0 0 4.1354 2.8958 1.9066 C 0 0 0 0 0 0 4.9354 3.9620 2.1252 C 0 0 0 0 0 0 4.3028 5.2583 2.0951 C 0 0 0 0 0 0 3.0172 5.3776 1.8594 N 0 0 0 0 0 0 2.1952 4.3064 1.6380 C 0 0 0 0 0 0 1.0019 4.4739 1.4011 O 0 0 0 0 0 0 4.9985 6.3815 2.3018 N 0 0 0 0 0 0 1.4831 1.6791 8.4724 H 0 0 0 0 0 0 1.3530 -0.0691 8.2802 H 0 0 0 0 0 0 2.7970 0.6329 9.0082 H 0 0 0 0 0 0 3.2588 -0.0281 6.6327 H 0 0 0 0 0 0 3.3884 1.7171 6.8248 H 0 0 0 0 0 0 -0.1257 1.2303 4.2436 H 0 0 0 0 0 0 1.9986 0.9880 -0.5862 H 0 0 0 0 0 0 1.4016 2.6243 -0.4509 H 0 0 0 0 0 0 -2.0779 0.6684 1.3944 H 0 0 0 0 0 0 -1.0804 2.6952 -0.9172 H 0 0 0 0 0 0 -0.5567 1.3298 -1.8923 H 0 0 0 0 0 0 -2.8058 1.2956 -1.4691 H 0 0 0 0 0 0 4.5934 1.9181 1.9325 H 0 0 0 0 0 0 5.9881 3.8104 2.3124 H 0 0 0 0 0 0 5.9851 6.3661 2.5034 H 0 0 0 0 0 0 4.4905 7.2534 2.2707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03808642 > 8_R_18_7_10_9 > 11_R_13_16_10_12 > 13_R_15_7_11_14 > -18.3632 > 6.15563e-05 > 1 > 8_R_18_7_10_9 > 11_R_13_16_10_12 > 13_R_15_7_11_14 > 8_R_18_7_10_9 > 11_R_13_16_10_12 > 13_R_15_7_11_14 > ZINC03808642-1620 $$$$ ZINC03812020 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.6197 1.7786 -1.3653 C 0 0 0 0 0 0 -1.5706 2.7250 -1.3587 C 0 0 0 0 0 0 -2.1558 3.3209 -0.0980 C 0 0 2 0 0 0 -2.2134 4.4019 -0.2351 H 0 0 0 0 0 0 -1.2890 3.0253 1.1562 C 0 0 2 0 0 0 -0.4110 3.6630 1.0343 H 0 0 0 0 0 0 -0.7396 1.5759 1.1984 C 0 0 2 0 0 0 0.0318 1.5801 1.9716 H 0 0 0 0 0 0 -0.0271 1.1545 -0.1151 C 0 0 2 0 0 0 -0.0765 0.0694 -0.2208 H 0 0 0 0 0 0 1.3371 1.5146 -0.0388 O 0 0 0 0 0 0 -1.7664 0.5424 1.7239 C 0 0 1 0 0 0 -1.2594 -0.4139 1.8645 H 0 0 0 0 0 0 -2.3555 0.9763 3.0777 C 0 0 1 0 0 0 -1.5719 0.9181 3.8363 H 0 0 0 0 0 0 -2.9429 2.4030 3.0538 C 0 0 2 0 0 0 -3.8554 2.4107 2.4568 H 0 0 0 0 0 0 -1.9488 3.4466 2.4954 C 0 0 1 0 0 0 -2.4580 4.4024 2.3615 H 0 0 0 0 0 0 -0.9767 3.6259 3.5074 O 0 0 0 0 0 0 -3.2895 2.7585 4.3874 O 0 0 0 0 0 0 -3.4084 0.0951 3.4267 O 0 0 0 0 0 0 -2.8653 0.3034 0.8641 O 0 0 0 0 0 0 -3.4710 2.8387 0.0315 O 0 0 0 0 0 0 -0.2581 1.4070 -2.3124 H 0 0 0 0 0 0 -1.9573 3.1027 -2.2941 H 0 0 0 0 0 0 1.8004 1.1350 -0.7702 H 0 0 0 0 0 0 -1.4373 3.4645 4.3255 H 0 0 0 0 0 0 -3.8243 3.5401 4.3451 H 0 0 0 0 0 0 -3.7941 0.4745 4.2081 H 0 0 0 0 0 0 -3.4860 -0.1525 1.4317 H 0 0 0 0 0 0 -3.3999 1.8866 0.1396 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 24 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 23 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 22 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 M END > ZINC03812020 > 3_R_24_5_2_4 > 5_S_18_3_7_6 > 7_R_12_9_5_8 > 9_R_11_7_1_10 > 12_S_23_14_7_13 > 14_S_22_16_12_15 > 16_S_21_14_18_17 > 18_S_20_16_5_19 > 15.6987 > 0.000126123 > 1 > 3_R_24_5_2_4 > 5_S_18_3_7_6 > 7_R_12_9_5_8 > 9_R_11_7_1_10 > 12_S_23_14_7_13 > 14_S_22_16_12_15 > 16_S_21_14_18_17 > 18_S_20_16_5_19 > 3_R_24_5_2_4 > 5_S_18_3_7_6 > 7_R_12_9_5_8 > 9_R_11_7_1_10 > 12_S_23_14_7_13 > 14_S_22_16_12_15 > 16_S_21_14_18_17 > 18_S_20_16_5_19 > ZINC03812020-1621 $$$$ ZINC03812255 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.2579 6.0620 -2.8833 C 0 0 0 0 0 0 2.1049 6.5633 -3.7380 N 0 0 0 0 0 0 2.0342 5.7052 -4.8351 C 0 0 0 0 0 0 1.1243 4.6967 -4.5902 C 0 0 0 0 0 0 0.6262 4.9256 -3.3257 N 0 0 0 0 0 0 -0.3627 4.1031 -2.6502 C 0 0 0 0 0 0 0.2495 2.8096 -2.0788 C 0 0 1 0 0 0 0.5818 2.1942 -2.9175 H 0 0 0 0 0 0 1.4686 3.0207 -1.1703 C 0 0 0 0 0 0 1.5111 1.7578 -0.3147 C 0 0 0 0 0 0 0.0376 1.4809 -0.0159 C 0 0 1 0 0 0 -0.2736 2.0704 0.8486 H 0 0 0 0 0 0 -0.7344 1.9575 -1.2557 C 0 0 0 0 0 0 -0.1922 0.1143 0.2436 O 0 0 0 0 0 0 0.7855 3.6702 -5.4318 N 0 0 0 0 0 0 1.4261 3.6953 -6.5808 C 0 0 0 0 0 0 2.3583 4.6647 -6.9229 N 0 0 0 0 0 0 2.7278 5.7243 -6.0938 C 0 0 0 0 0 0 3.5669 6.5202 -6.5102 O 0 0 0 0 0 0 1.1563 2.7284 -7.4590 N 0 0 0 0 0 0 1.0792 6.5040 -1.9129 H 0 0 0 0 0 0 -1.1601 3.8660 -3.3566 H 0 0 0 0 0 0 -0.8180 4.6951 -1.8554 H 0 0 0 0 0 0 1.3208 3.8926 -0.5318 H 0 0 0 0 0 0 2.3887 3.1736 -1.7362 H 0 0 0 0 0 0 2.1129 1.8792 0.5865 H 0 0 0 0 0 0 1.9415 0.9425 -0.8992 H 0 0 0 0 0 0 -1.0874 1.1182 -1.8573 H 0 0 0 0 0 0 -1.6170 2.5225 -0.9536 H 0 0 0 0 0 0 0.2880 -0.1371 1.0184 H 0 0 0 0 0 0 2.8393 4.6697 -7.8058 H 0 0 0 0 0 0 1.5971 2.6655 -8.3626 H 0 0 0 0 0 0 0.4767 2.0332 -7.1839 H 0 0 0 0 0 0 1 21 1 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 31 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 33 1 0 0 0 20 32 1 0 0 0 M END > ZINC03812255 > 7_S_6_13_9_8 > 11_S_14_13_10_12 > -10.0905 > 5.59997e-05 > 1 > 7_S_6_13_9_8 > 11_S_14_13_10_12 > 7_S_6_13_9_8 > 11_S_14_13_10_12 > ZINC03812255-1622 $$$$ ZINC03813318 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -4.7420 0.3446 -0.3524 C 0 0 0 0 0 0 -4.8819 -0.9860 -1.5760 S 0 0 0 0 0 0 -4.2801 -2.4378 -0.7613 C 0 0 0 0 0 0 -5.2181 -3.4191 -0.3851 C 0 0 0 0 0 0 -4.7941 -4.5975 0.2562 C 0 0 0 0 0 0 -3.4281 -4.8004 0.5133 C 0 0 0 0 0 0 -2.4790 -3.8313 0.1342 C 0 0 0 0 0 0 -2.8989 -2.6256 -0.4985 C 0 0 0 0 0 0 -1.9871 -1.6293 -0.9083 N 0 0 0 0 0 0 -1.3972 -1.0556 0.0234 N 0 0 0 0 0 0 -0.3726 -0.0618 -0.4008 C 0 0 0 0 0 0 -0.3577 0.4531 -1.5171 O 0 0 0 0 0 0 0.5202 0.1977 0.5464 N 0 0 0 0 0 0 -0.7256 -4.2654 0.4914 S 0 0 2 0 0 0 -0.1477 -3.1680 1.3880 O 0 0 0 0 0 0 -0.0373 -4.0534 -1.2182 C 0 0 0 0 0 0 -5.6946 -5.5537 0.6248 O 0 0 0 0 0 0 -5.2811 0.0825 0.5579 H 0 0 0 0 0 0 -3.6995 0.5300 -0.0964 H 0 0 0 0 0 0 -5.1638 1.2669 -0.7516 H 0 0 0 0 0 0 -6.2639 -3.2533 -0.5968 H 0 0 0 0 0 0 -3.1051 -5.7093 1.0001 H 0 0 0 0 0 0 1.2690 0.8477 0.3733 H 0 0 0 0 0 0 0.4710 -0.3423 1.4005 H 0 0 0 0 0 0 0.4815 -3.0981 -1.2965 H 0 0 0 0 0 0 0.6757 -4.8490 -1.4309 H 0 0 0 0 0 0 -0.8251 -4.0881 -1.9701 H 0 0 0 0 0 0 -6.5941 -5.3375 0.4301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC03813318 > 14_R_15_7_16 > -12.3063 > 0.000107955 > 1 > 14_R_15_7_16 > 14_R_15_7_16 > ZINC03813318-1623 $$$$ ZINC03813319 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -4.4343 0.1310 1.4552 C 0 0 0 0 0 0 -4.5965 -0.3844 -0.2772 S 0 0 0 0 0 0 -4.1314 -2.0940 -0.3234 C 0 0 0 0 0 0 -5.1056 -3.0234 -0.7384 C 0 0 0 0 0 0 -4.8053 -4.3974 -0.7863 C 0 0 0 0 0 0 -3.5307 -4.8478 -0.4059 C 0 0 0 0 0 0 -2.5511 -3.9277 0.0185 C 0 0 0 0 0 0 -2.8300 -2.5371 0.0354 C 0 0 0 0 0 0 -1.8266 -1.6192 0.4083 N 0 0 0 0 0 0 -1.3559 -0.9514 -0.5320 N 0 0 0 0 0 0 -0.3228 0.0490 -0.1242 C 0 0 0 0 0 0 0.0474 0.1967 1.0385 O 0 0 0 0 0 0 0.1553 0.7612 -1.1390 N 0 0 0 0 0 0 -0.9407 -4.5864 0.4762 S 0 0 0 0 0 0 -0.4279 -3.8479 1.6378 O 0 0 0 0 0 0 -1.0473 -6.0506 0.5433 O 0 0 0 0 0 0 0.1440 -4.2137 -0.9403 C 0 0 0 0 0 0 -5.7418 -5.3009 -1.1957 O 0 0 0 0 0 0 -4.8044 1.1488 1.5784 H 0 0 0 0 0 0 -5.0128 -0.5268 2.1040 H 0 0 0 0 0 0 -3.3936 0.1086 1.7776 H 0 0 0 0 0 0 -6.0857 -2.6658 -1.0184 H 0 0 0 0 0 0 -3.3042 -5.9043 -0.4318 H 0 0 0 0 0 0 0.8525 1.4655 -0.9527 H 0 0 0 0 0 0 -0.2094 0.6200 -2.0676 H 0 0 0 0 0 0 0.2301 -3.1364 -1.0539 H 0 0 0 0 0 0 1.1233 -4.6391 -0.7323 H 0 0 0 0 0 0 -0.2748 -4.6655 -1.8363 H 0 0 0 0 0 0 -6.5877 -4.9322 -1.4026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC03813319 > -40.8527 > 0.000186071 > 1 > ZINC03813319-1624 $$$$ ZINC03816984 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.6459 2.6417 -2.6896 C 0 0 0 0 0 0 1.8842 3.6718 -1.5683 C 0 0 1 0 0 0 0.9523 4.8915 -1.6608 C 0 0 1 0 0 0 0.0298 4.6165 -2.1756 H 0 0 0 0 0 0 0.6380 5.2156 -0.1923 C 0 0 2 0 0 0 1.4630 5.7766 0.2530 H 0 0 0 0 0 0 0.5777 3.9200 0.3838 O 0 0 0 0 0 0 1.6271 3.1589 -0.1263 C 0 0 1 0 0 0 2.5083 3.2248 0.5170 H 0 0 0 0 0 0 1.2147 1.7288 -0.0623 N 0 0 0 0 0 0 -0.0261 1.2053 -0.0315 C 0 0 0 0 0 0 -0.1317 -0.1228 -0.0062 N 0 0 0 0 0 0 1.2042 -0.4987 0.0080 C 0 0 0 0 0 0 2.0581 0.6353 -0.0169 C 0 0 0 0 0 0 3.4173 0.6235 -0.0080 N 0 0 0 0 0 0 3.8921 -0.6209 0.0236 C 0 0 0 0 0 0 3.2163 -1.7708 0.0473 N 0 0 0 0 0 0 1.8613 -1.7481 0.0419 C 0 0 0 0 0 0 1.1525 -2.9312 0.0668 O 0 0 0 0 0 0 1.8915 -4.1455 0.1056 C 0 0 0 0 0 0 -0.7105 5.9253 0.0212 C 0 0 0 0 0 0 -0.7399 6.5371 1.2951 O 0 0 0 0 0 0 1.5963 5.9695 -2.3439 O 0 0 0 0 0 0 3.1912 4.1713 -1.7081 O 0 0 0 0 0 0 0.6338 2.2383 -2.6679 H 0 0 0 0 0 0 1.7887 3.0998 -3.6686 H 0 0 0 0 0 0 2.3474 1.8098 -2.6212 H 0 0 0 0 0 0 -0.9033 1.8373 -0.0393 H 0 0 0 0 0 0 4.9690 -0.7106 0.0303 H 0 0 0 0 0 0 1.2021 -4.9890 0.1241 H 0 0 0 0 0 0 2.5255 -4.2532 -0.7757 H 0 0 0 0 0 0 2.5130 -4.2041 1.0003 H 0 0 0 0 0 0 -0.8485 6.7080 -0.7255 H 0 0 0 0 0 0 -1.5400 5.2249 -0.0861 H 0 0 0 0 0 0 -1.6218 6.8179 1.4890 H 0 0 0 0 0 0 1.0489 6.7399 -2.2917 H 0 0 0 0 0 0 3.0386 5.0397 -2.0835 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 21 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC03816984 > 2_R_24_8_3_1 > 3_R_23_2_5_4 > 5_R_7_3_21_6 > 8_R_7_10_2_9 > -16.5255 > 3.18078e-05 > 1 > 2_R_24_8_3_1 > 3_R_23_2_5_4 > 5_R_7_3_21_6 > 8_R_7_10_2_9 > 2_R_24_8_3_1 > 3_R_23_2_5_4 > 5_R_7_3_21_6 > 8_R_7_10_2_9 > ZINC03816984-1625 $$$$ ZINC03816989 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.7850 0.4430 0.2557 C 0 0 0 0 0 0 0.2719 1.8634 -0.0655 C 0 0 1 0 0 0 -0.7534 1.8961 -1.2102 C 0 0 1 0 0 0 -0.7041 0.9985 -1.8290 H 0 0 0 0 0 0 -2.1138 2.0291 -0.5152 C 0 0 2 0 0 0 -2.8127 2.5924 -1.1358 H 0 0 0 0 0 0 -1.8132 2.7711 0.6640 O 0 0 0 0 0 0 -0.4967 2.5743 1.0949 C 0 0 1 0 0 0 -0.0469 3.5251 1.3877 H 0 0 0 0 0 0 -0.5634 1.8045 2.3777 N 0 0 0 0 0 0 -1.6624 1.2682 3.0185 C 0 0 0 0 0 0 -1.4120 0.6576 4.1481 N 0 0 0 0 0 0 -0.0523 0.8753 4.3404 C 0 0 0 0 0 0 0.4828 1.6124 3.2525 C 0 0 0 0 0 0 1.7715 2.0293 3.1212 N 0 0 0 0 0 0 2.5234 1.6373 4.1535 C 0 0 0 0 0 0 2.1570 0.9325 5.2270 N 0 0 0 0 0 0 0.8691 0.5347 5.3599 C 0 0 0 0 0 0 0.4803 -0.1559 6.4460 N 0 0 0 0 0 0 1.4495 -1.0960 6.9192 O 0 0 0 0 0 0 0.8758 -2.3846 7.0376 C 0 0 0 0 0 0 -2.7501 0.6643 -0.1716 C 0 0 0 0 0 0 -4.0836 0.8506 0.2580 O 0 0 0 0 0 0 -0.5330 3.0191 -2.0712 O 0 0 0 0 0 0 1.3645 2.6178 -0.5386 O 0 0 0 0 0 0 1.6025 0.4711 0.9747 H 0 0 0 0 0 0 0.0123 -0.2054 0.6630 H 0 0 0 0 0 0 1.1798 -0.0379 -0.6390 H 0 0 0 0 0 0 -2.6673 1.3464 2.6214 H 0 0 0 0 0 0 3.5650 1.9265 4.1164 H 0 0 0 0 0 0 -0.4301 -0.5912 6.4355 H 0 0 0 0 0 0 0.5134 -2.7488 6.0750 H 0 0 0 0 0 0 1.6327 -3.0846 7.3930 H 0 0 0 0 0 0 0.0544 -2.3916 7.7555 H 0 0 0 0 0 0 -2.7772 0.0358 -1.0629 H 0 0 0 0 0 0 -2.1878 0.1151 0.5806 H 0 0 0 0 0 0 -4.4873 0.0079 0.4088 H 0 0 0 0 0 0 -1.2790 3.1142 -2.6475 H 0 0 0 0 0 0 0.9645 3.1286 -1.2454 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 22 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC03816989 > 2_R_25_8_3_1 > 3_R_24_2_5_4 > 5_R_7_3_22_6 > 8_R_7_10_2_9 > 34.7792 > 7.74728e-05 > 1 > 2_R_25_8_3_1 > 3_R_24_2_5_4 > 5_R_7_3_22_6 > 8_R_7_10_2_9 > 2_R_25_8_3_1 > 3_R_24_2_5_4 > 5_R_7_3_22_6 > 8_R_7_10_2_9 > ZINC03816989-1626 $$$$ ZINC03817916 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.6400 -2.6112 0.0062 C 0 0 0 0 0 0 -0.6635 -2.3090 0.0315 N 0 0 0 0 0 0 -1.0430 -1.0150 0.0640 C 0 0 0 0 0 0 -0.0505 -0.0067 0.0703 C 0 0 0 0 0 0 1.2887 -0.4788 0.0415 C 0 0 0 0 0 0 1.6885 -1.7822 0.0075 N 0 0 0 0 0 0 2.0720 0.6613 0.0522 N 0 0 0 0 0 0 1.1815 1.7142 0.0852 C 0 0 0 0 0 0 -0.0828 1.3819 0.0977 N 0 0 0 0 0 0 3.5204 0.7394 0.0299 C 0 0 0 0 0 0 4.0579 0.7788 -1.4085 C 0 0 0 0 0 0 5.5891 0.8764 -1.4637 C 0 0 0 0 0 0 6.1253 0.8950 -2.9021 C 0 0 0 0 0 0 7.6568 1.0066 -2.9546 C 0 0 0 0 0 0 8.2025 1.0135 -4.3949 C 0 0 0 0 0 0 9.7310 1.0879 -4.4552 C 0 0 0 0 0 0 10.3561 1.6981 -3.5894 O 0 0 0 0 0 0 10.3147 0.5036 -5.5125 N 0 0 0 0 0 0 11.5400 1.0930 -5.9205 O 0 0 0 0 0 0 -2.3504 -0.7450 0.0885 N 0 0 0 0 0 0 0.8757 -3.6665 -0.0183 H 0 0 0 0 0 0 1.5030 2.7466 0.0974 H 0 0 0 0 0 0 3.8330 1.6246 0.5852 H 0 0 0 0 0 0 3.9216 -0.1239 0.5638 H 0 0 0 0 0 0 3.7321 -0.1193 -1.9363 H 0 0 0 0 0 0 3.6200 1.6243 -1.9407 H 0 0 0 0 0 0 5.9155 1.7773 -0.9419 H 0 0 0 0 0 0 6.0254 0.0338 -0.9250 H 0 0 0 0 0 0 5.8071 -0.0121 -3.4179 H 0 0 0 0 0 0 5.6820 1.7313 -3.4446 H 0 0 0 0 0 0 7.9704 1.9180 -2.4421 H 0 0 0 0 0 0 8.1039 0.1792 -2.4010 H 0 0 0 0 0 0 7.8643 0.1176 -4.9163 H 0 0 0 0 0 0 7.8026 1.8695 -4.9389 H 0 0 0 0 0 0 9.7886 0.1930 -6.3159 H 0 0 0 0 0 0 11.9405 0.4453 -6.4795 H 0 0 0 0 0 0 -2.6390 0.2217 0.1150 H 0 0 0 0 0 0 -3.0144 -1.5016 0.0858 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC03817916 > 0.424401 > 8.51992e-05 > 1 > ZINC03817916-1627 $$$$ ZINC03819693 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.9603 1.3045 -2.2976 C 0 0 0 0 0 0 -2.6176 0.7037 -1.0415 C 0 0 1 0 0 0 -2.3364 -0.8011 -0.8723 C 0 0 1 0 0 0 -1.2839 -0.9914 -1.0930 H 0 0 0 0 0 0 -2.6158 -1.1166 0.6109 C 0 0 2 0 0 0 -3.6855 -1.2984 0.7309 H 0 0 0 0 0 0 -2.3179 0.1925 1.3292 C 0 0 0 0 0 0 -2.1631 0.3530 2.6562 C 0 0 0 0 0 0 -2.2248 1.3284 0.3237 C 0 0 1 0 0 0 -2.9529 2.0919 0.6021 H 0 0 0 0 0 0 -0.9038 1.9615 0.3166 N 0 0 0 0 0 0 0.3267 1.3312 0.4848 C 0 0 0 0 0 0 1.3241 2.2653 0.3781 C 0 0 0 0 0 0 0.7051 3.5189 0.1253 C 0 0 0 0 0 0 -0.6452 3.3025 0.0916 C 0 0 0 0 0 0 -1.6024 4.2777 -0.1418 N 0 0 0 0 0 0 -1.1332 5.4744 -0.3365 C 0 0 0 0 0 0 0.2273 5.8062 -0.3179 N 0 0 0 0 0 0 0.5382 6.7473 -0.4712 H 0 0 0 0 0 0 1.1872 4.8942 -0.0957 C 0 0 0 0 0 0 2.3798 5.1941 -0.0827 O 0 0 0 0 0 0 -1.9518 6.5505 -0.5853 N 0 0 0 0 0 0 -1.8134 -2.3330 1.1247 C 0 0 0 0 0 0 -2.3246 -2.8177 2.3514 O 0 0 0 0 0 0 -3.1614 -1.5675 -1.7490 O 0 0 0 0 0 0 -4.0153 0.7684 -1.2356 O 0 0 0 0 0 0 -0.8747 1.2109 -2.2698 H 0 0 0 0 0 0 -2.3070 0.8069 -3.2033 H 0 0 0 0 0 0 -2.1975 2.3648 -2.3881 H 0 0 0 0 0 0 -1.9535 1.3284 3.0711 H 0 0 0 0 0 0 -2.2498 -0.4745 3.3441 H 0 0 0 0 0 0 0.3857 0.2698 0.6726 H 0 0 0 0 0 0 2.3841 2.0774 0.4674 H 0 0 0 0 0 0 -2.9528 6.4255 -0.6283 H 0 0 0 0 0 0 -1.6611 7.4998 -0.7488 H 0 0 0 0 0 0 -1.8675 -3.1463 0.4001 H 0 0 0 0 0 0 -0.7585 -2.0781 1.2379 H 0 0 0 0 0 0 -1.8016 -3.5503 2.6438 H 0 0 0 0 0 0 -2.9646 -2.4856 -1.6356 H 0 0 0 0 0 0 -4.2066 -0.0886 -1.6141 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC03819693 > 2_S_26_3_9_1 > 3_R_25_2_5_4 > 5_R_3_23_7_6 > 9_R_11_2_7_10 > 1.41717 > 0.000157417 > 1 > 2_S_26_3_9_1 > 3_R_25_2_5_4 > 5_R_3_23_7_6 > 9_R_11_2_7_10 > 2_S_26_3_9_1 > 3_R_25_2_5_4 > 5_R_3_23_7_6 > 9_R_11_2_7_10 > ZINC03819693-1628 $$$$ ZINC03819693 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.8361 1.2364 -2.3361 C 0 0 0 0 0 0 -2.5540 0.6928 -1.0870 C 0 0 1 0 0 0 -2.3936 -0.8315 -0.9142 C 0 0 1 0 0 0 -1.3645 -1.1111 -1.1484 H 0 0 0 0 0 0 -2.6710 -1.1137 0.5740 C 0 0 2 0 0 0 -3.7523 -1.1554 0.7192 H 0 0 0 0 0 0 -2.1945 0.1511 1.2754 C 0 0 0 0 0 0 -1.8280 0.2601 2.5660 C 0 0 0 0 0 0 -2.1540 1.3026 0.2831 C 0 0 1 0 0 0 -2.9102 2.0272 0.5930 H 0 0 0 0 0 0 -0.8698 2.0014 0.2560 N 0 0 0 0 0 0 0.3898 1.4156 0.3865 C 0 0 0 0 0 0 1.3705 2.3671 0.2712 C 0 0 0 0 0 0 0.6905 3.6099 0.0475 C 0 0 0 0 0 0 -0.7078 3.3636 0.0394 C 0 0 0 0 0 0 -1.6867 4.2869 -0.1498 N 0 0 0 0 0 0 -1.1767 5.4917 -0.3249 C 0 0 0 0 0 0 0.0884 5.8785 -0.3493 N 0 0 0 0 0 0 2.9192 4.5907 -0.0064 H 0 0 0 0 0 0 1.0485 4.9567 -0.1615 C 0 0 0 0 0 0 2.3590 5.3275 -0.1796 O 0 0 0 0 0 0 -2.0878 6.4767 -0.5134 N 0 0 0 0 0 0 -2.0270 -2.4292 1.0686 C 0 0 0 0 0 0 -2.5494 -2.8309 2.3202 O 0 0 0 0 0 0 -3.2895 -1.5302 -1.7763 O 0 0 0 0 0 0 -3.9337 0.8734 -1.3004 O 0 0 0 0 0 0 -0.7601 1.0705 -2.2930 H 0 0 0 0 0 0 -2.2016 0.7501 -3.2410 H 0 0 0 0 0 0 -2.0075 2.3075 -2.4494 H 0 0 0 0 0 0 -1.4979 1.2066 2.9690 H 0 0 0 0 0 0 -1.8714 -0.5784 3.2448 H 0 0 0 0 0 0 0.4880 0.3524 0.5585 H 0 0 0 0 0 0 2.4382 2.2148 0.3321 H 0 0 0 0 0 0 -3.0280 6.1931 -0.7344 H 0 0 0 0 0 0 -1.7433 7.3516 -0.8724 H 0 0 0 0 0 0 -2.2287 -3.2296 0.3558 H 0 0 0 0 0 0 -0.9427 -2.3287 1.1347 H 0 0 0 0 0 0 -2.1780 -3.6657 2.5673 H 0 0 0 0 0 0 -3.2054 -2.4604 -1.6282 H 0 0 0 0 0 0 -4.1984 0.0336 -1.6733 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 20 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 19 21 1 0 0 0 20 21 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC03819693 > 2_S_26_3_9_1 > 3_R_25_2_5_4 > 5_R_3_23_7_6 > 9_R_11_2_7_10 > -86.6681 > 0.000138949 > 1 > 2_S_26_3_9_1 > 3_R_25_2_5_4 > 5_R_3_23_7_6 > 9_R_11_2_7_10 > 2_S_26_3_9_1 > 3_R_25_2_5_4 > 5_R_3_23_7_6 > 9_R_11_2_7_10 > ZINC03819693-1629 $$$$ ZINC03819693 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.8361 1.2364 -2.3361 C 0 0 0 0 0 0 -2.5540 0.6928 -1.0870 C 0 0 1 0 0 0 -2.3936 -0.8315 -0.9142 C 0 0 1 0 0 0 -1.3645 -1.1111 -1.1484 H 0 0 0 0 0 0 -2.6710 -1.1137 0.5740 C 0 0 2 0 0 0 -3.7523 -1.1554 0.7192 H 0 0 0 0 0 0 -2.1945 0.1511 1.2754 C 0 0 0 0 0 0 -1.8280 0.2601 2.5660 C 0 0 0 0 0 0 -2.1540 1.3026 0.2831 C 0 0 1 0 0 0 -2.9102 2.0272 0.5930 H 0 0 0 0 0 0 -0.8698 2.0014 0.2560 N 0 0 0 0 0 0 0.3898 1.4156 0.3865 C 0 0 0 0 0 0 1.3705 2.3671 0.2712 C 0 0 0 0 0 0 0.6905 3.6099 0.0475 C 0 0 0 0 0 0 -0.7078 3.3636 0.0394 C 0 0 0 0 0 0 -1.6867 4.2869 -0.1498 N 0 0 0 0 0 0 -1.1767 5.4917 -0.3249 C 0 0 0 0 0 0 0.0884 5.8785 -0.3493 N 0 0 0 0 0 0 2.9192 4.5907 -0.0064 H 0 0 0 0 0 0 1.0485 4.9567 -0.1615 C 0 0 0 0 0 0 2.3590 5.3275 -0.1796 O 0 0 0 0 0 0 -2.0878 6.4767 -0.5134 N 0 0 0 0 0 0 -2.0270 -2.4292 1.0686 C 0 0 0 0 0 0 -2.5494 -2.8309 2.3202 O 0 0 0 0 0 0 -3.2895 -1.5302 -1.7763 O 0 0 0 0 0 0 -3.9337 0.8734 -1.3004 O 0 0 0 0 0 0 -0.7601 1.0705 -2.2930 H 0 0 0 0 0 0 -2.2016 0.7501 -3.2410 H 0 0 0 0 0 0 -2.0075 2.3075 -2.4494 H 0 0 0 0 0 0 -1.4979 1.2066 2.9690 H 0 0 0 0 0 0 -1.8714 -0.5784 3.2448 H 0 0 0 0 0 0 0.4880 0.3524 0.5585 H 0 0 0 0 0 0 2.4382 2.2148 0.3321 H 0 0 0 0 0 0 -3.0280 6.1931 -0.7344 H 0 0 0 0 0 0 -1.7433 7.3516 -0.8724 H 0 0 0 0 0 0 -2.2287 -3.2296 0.3558 H 0 0 0 0 0 0 -0.9427 -2.3287 1.1347 H 0 0 0 0 0 0 -2.1780 -3.6657 2.5673 H 0 0 0 0 0 0 -3.2054 -2.4604 -1.6282 H 0 0 0 0 0 0 -4.1984 0.0336 -1.6733 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 20 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 19 21 1 0 0 0 20 21 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC03819693 > 2_S_26_3_9_1 > 3_R_25_2_5_4 > 5_R_3_23_7_6 > 9_R_11_2_7_10 > -86.6681 > 0.000138949 > 1 > 2_S_26_3_9_1 > 3_R_25_2_5_4 > 5_R_3_23_7_6 > 9_R_11_2_7_10 > 2_S_26_3_9_1 > 3_R_25_2_5_4 > 5_R_3_23_7_6 > 9_R_11_2_7_10 > ZINC03819693-1630 $$$$ ZINC03830541 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -4.3718 3.9152 0.4817 C 0 0 0 0 0 0 -4.7578 3.7624 -0.9978 C 0 0 0 0 0 0 -6.2716 4.6415 -1.3262 Cl 0 0 0 0 0 0 -3.1490 3.1521 0.8097 N 0 0 0 0 0 0 -1.9330 3.7264 0.6443 C 0 0 0 0 0 0 -1.7859 4.8385 0.1462 O 0 0 0 0 0 0 -0.8969 2.9947 1.0716 N 0 0 0 0 0 0 0.4842 3.4668 1.1422 C 0 0 2 0 0 0 0.4990 4.5532 1.2606 H 0 0 0 0 0 0 1.3423 3.0708 -0.0887 C 0 0 1 0 0 0 2.2835 3.6212 -0.0411 H 0 0 0 0 0 0 1.6439 1.5618 -0.1452 C 0 0 1 0 0 0 2.4114 1.3694 -0.8972 H 0 0 0 0 0 0 2.1321 1.0521 1.2283 C 0 0 1 0 0 0 3.1027 1.5090 1.4344 H 0 0 0 0 0 0 1.1852 1.4683 2.2147 O 0 0 0 0 0 0 1.1278 2.8467 2.3984 C 0 0 2 0 0 0 2.1267 3.2517 2.5844 H 0 0 0 0 0 0 0.3456 3.1430 3.5291 O 0 0 0 0 0 0 2.2927 -0.4764 1.2999 C 0 0 0 0 0 0 3.1568 -0.8132 2.3700 O 0 0 0 0 0 0 0.4692 0.8713 -0.5443 O 0 0 0 0 0 0 0.7054 3.3883 -1.3069 O 0 0 0 0 0 0 -3.2717 1.8514 1.2333 N 0 0 0 0 0 0 -4.3855 1.3715 1.1751 O 0 0 0 0 0 0 -5.2043 3.6217 1.1218 H 0 0 0 0 0 0 -4.2261 4.9742 0.7049 H 0 0 0 0 0 0 -3.9885 4.1715 -1.6550 H 0 0 0 0 0 0 -4.9186 2.7182 -1.2671 H 0 0 0 0 0 0 -1.1001 2.2022 1.6586 H 0 0 0 0 0 0 0.7659 2.7495 4.2797 H 0 0 0 0 0 0 1.3248 -0.9659 1.4163 H 0 0 0 0 0 0 2.7338 -0.8523 0.3755 H 0 0 0 0 0 0 3.1737 -1.7544 2.4633 H 0 0 0 0 0 0 -0.1783 1.0551 0.1235 H 0 0 0 0 0 0 0.1857 2.6229 -1.5244 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 24 25 2 0 0 0 M END > ZINC03830541 > 8_R_7_17_10_9 > 10_S_23_12_8_11 > 12_S_22_14_10_13 > 14_S_16_12_20_15 > 17_S_16_19_8_18 > -13.2412 > 0.000109387 > 1 > 8_R_7_17_10_9 > 10_S_23_12_8_11 > 12_S_22_14_10_13 > 14_S_16_12_20_15 > 17_S_16_19_8_18 > 8_R_7_17_10_9 > 10_S_23_12_8_11 > 12_S_22_14_10_13 > 14_S_16_12_20_15 > 17_S_16_19_8_18 > ZINC03830541-1631 $$$$ ZINC03831470 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -2.5369 4.9124 -2.4797 C 0 0 0 0 0 0 -1.9984 3.5631 -2.2313 N 0 0 0 0 0 0 -1.1631 3.3345 -1.1913 C 0 0 0 0 0 0 -0.8066 4.1988 -0.3952 O 0 0 0 0 0 0 -0.7090 2.0832 -1.0818 N 0 0 0 0 0 0 0.0104 1.5065 0.0541 C 0 0 2 0 0 0 -0.5403 1.7041 0.9764 H 0 0 0 0 0 0 1.4845 1.9627 0.1984 C 0 0 1 0 0 0 1.8962 1.4600 1.0755 H 0 0 0 0 0 0 2.3546 1.5462 -1.0037 C 0 0 1 0 0 0 3.4046 1.7485 -0.7867 H 0 0 0 0 0 0 2.1633 0.0317 -1.2607 C 0 0 1 0 0 0 2.5838 -0.5089 -0.4100 H 0 0 0 0 0 0 0.7618 -0.2531 -1.3515 O 0 0 0 0 0 0 0.0412 -0.0167 -0.1834 C 0 0 2 0 0 0 0.4900 -0.5544 0.6567 H 0 0 0 0 0 0 -1.2728 -0.4968 -0.3306 O 0 0 0 0 0 0 2.8561 -0.4683 -2.5399 C 0 0 0 0 0 0 3.0531 -1.8693 -2.4622 O 0 0 0 0 0 0 2.0077 2.2805 -2.1626 O 0 0 0 0 0 0 1.5976 3.3407 0.4841 O 0 0 0 0 0 0 -2.3793 2.5529 -3.0785 N 0 0 0 0 0 0 -3.1268 2.8720 -3.9811 O 0 0 0 0 0 0 -2.2444 5.2613 -3.4705 H 0 0 0 0 0 0 -3.6260 4.9018 -2.4274 H 0 0 0 0 0 0 -2.1923 5.6622 -1.7658 H 0 0 0 0 0 0 -1.0729 1.3844 -1.7141 H 0 0 0 0 0 0 -1.2175 -1.4255 -0.5047 H 0 0 0 0 0 0 2.2732 -0.2076 -3.4244 H 0 0 0 0 0 0 3.8320 0.0074 -2.6481 H 0 0 0 0 0 0 3.3957 -2.1714 -3.2903 H 0 0 0 0 0 0 1.0617 2.2694 -2.1971 H 0 0 0 0 0 0 0.8351 3.7902 0.1143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 21 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 23 2 0 0 0 M END > ZINC03831470 > 6_R_5_15_8_7 > 8_S_21_10_6_9 > 10_S_20_12_8_11 > 12_S_14_10_18_13 > 15_S_14_17_6_16 > -15.4894 > 5.89229e-05 > 1 > 6_R_5_15_8_7 > 8_S_21_10_6_9 > 10_S_20_12_8_11 > 12_S_14_10_18_13 > 15_S_14_17_6_16 > 6_R_5_15_8_7 > 8_S_21_10_6_9 > 10_S_20_12_8_11 > 12_S_14_10_18_13 > 15_S_14_17_6_16 > ZINC03831470-1632 $$$$ ZINC03839685 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -2.4733 -0.5936 -0.7944 C 0 0 0 0 0 0 -3.7937 -1.2943 -0.4180 C 0 0 2 0 0 0 -3.9986 -2.1039 -1.1215 H 0 0 0 0 0 0 -4.9806 -0.3095 -0.3697 C 0 0 1 0 0 0 -5.8830 -0.8477 -0.0696 H 0 0 0 0 0 0 -4.7265 0.8732 0.5963 C 0 0 1 0 0 0 -4.9261 0.5656 1.6246 H 0 0 0 0 0 0 -3.2904 1.3705 0.5544 C 0 0 0 0 0 0 -2.2711 0.7410 -0.0708 C 0 0 0 0 0 0 -0.9589 1.3873 -0.0253 C 0 0 0 0 0 0 -0.7223 2.4284 0.5830 O 0 0 0 0 0 0 -0.0158 0.7544 -0.7347 N 0 0 0 0 0 0 1.3577 1.2274 -0.9113 C 0 0 0 0 0 0 2.2429 0.9435 0.3206 C 0 0 0 0 0 0 3.7105 1.3037 0.0745 C 0 0 0 0 0 0 4.2206 1.1464 -1.0269 O 0 0 0 0 0 0 4.4182 1.7857 1.0890 N 0 0 0 0 0 0 -5.2192 0.2431 -1.6574 O 0 0 0 0 0 0 -3.6799 -1.8634 0.8665 O 0 0 0 0 0 0 -2.4595 -0.3916 -1.8670 H 0 0 0 0 0 0 -1.6422 -1.2719 -0.5941 H 0 0 0 0 0 0 -3.0974 2.2946 1.0850 H 0 0 0 0 0 0 -0.2691 -0.0884 -1.2247 H 0 0 0 0 0 0 1.7696 0.7326 -1.7924 H 0 0 0 0 0 0 1.3602 2.2964 -1.1351 H 0 0 0 0 0 0 1.8683 1.4966 1.1827 H 0 0 0 0 0 0 2.2003 -0.1154 0.5764 H 0 0 0 0 0 0 4.0093 1.9239 1.9987 H 0 0 0 0 0 0 5.3846 2.0164 0.9124 H 0 0 0 0 0 0 -5.3454 2.8533 0.6112 H 0 0 0 0 0 0 -5.5726 1.9736 -0.7935 H 0 0 0 0 0 0 -5.2977 -0.4691 -2.2843 H 0 0 0 0 0 0 -3.0831 -2.6015 0.8394 H 0 0 0 0 0 0 -5.6333 1.9700 0.2215 N 0 3 0 0 0 0 -6.5810 1.7418 0.4769 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 34 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 30 34 1 0 0 0 31 34 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03839685 > 2_R_19_4_1_3 > 4_R_18_2_6_5 > 6_R_34_4_8_7 > -39.6355 > 0.000191715 > 1 > 2_R_19_4_1_3 > 4_R_18_2_6_5 > 6_R_34_4_8_7 > 2_R_19_4_1_3 > 4_R_18_2_6_5 > 6_R_34_4_8_7 > ZINC03839685-1633 $$$$ ZINC03842246 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -5.4348 0.5232 2.3111 C 0 0 0 0 0 0 -5.8866 -0.2706 1.0715 C 0 0 1 0 0 0 -7.4120 -0.2163 0.8488 C 0 0 1 0 0 0 -7.7656 0.7979 1.0448 H 0 0 0 0 0 0 -7.6275 -0.5518 -0.6382 C 0 0 2 0 0 0 -7.5907 -1.6369 -0.7532 H 0 0 0 0 0 0 -6.3766 -0.0076 -1.3146 C 0 0 0 0 0 0 -6.2570 0.3463 -2.6079 C 0 0 0 0 0 0 -5.2587 0.1280 -0.2931 C 0 0 1 0 0 0 -4.4801 -0.5872 -0.5675 H 0 0 0 0 0 0 -4.6529 1.4587 -0.2877 N 0 0 0 0 0 0 -5.2344 2.6874 -0.4954 C 0 0 0 0 0 0 -4.4139 3.6921 -0.3771 N 0 0 0 0 0 0 -3.1925 3.1004 -0.0592 C 0 0 0 0 0 0 -3.3314 1.7283 0.0013 C 0 0 0 0 0 0 -2.3524 0.8179 0.2966 N 0 0 0 0 0 0 -1.1778 1.3575 0.5380 C 0 0 0 0 0 0 -0.9351 2.7230 0.4979 N 0 0 0 0 0 0 -0.0301 3.1194 0.6844 H 0 0 0 0 0 0 -1.9042 3.6820 0.2023 C 0 0 0 0 0 0 -1.5684 4.8645 0.1995 O 0 0 0 0 0 0 -0.1728 0.5341 0.8381 N 0 0 0 0 0 0 -8.9677 -0.0142 -1.1904 C 0 0 0 0 0 0 -9.2923 -0.5985 -2.4370 O 0 0 0 0 0 0 -8.0779 -1.1340 1.7144 O 0 0 0 0 0 0 -5.6254 -1.6288 1.3403 O 0 0 0 0 0 0 -5.6673 1.5842 2.2228 H 0 0 0 0 0 0 -5.9273 0.1583 3.2128 H 0 0 0 0 0 0 -4.3594 0.4285 2.4643 H 0 0 0 0 0 0 -5.3233 0.7322 -2.9914 H 0 0 0 0 0 0 -7.0719 0.2383 -3.3079 H 0 0 0 0 0 0 -6.2788 2.8217 -0.7383 H 0 0 0 0 0 0 -0.3868 -0.4536 0.8703 H 0 0 0 0 0 0 0.7623 0.8500 1.0376 H 0 0 0 0 0 0 -9.7748 -0.2505 -0.4960 H 0 0 0 0 0 0 -8.9393 1.0723 -1.2861 H 0 0 0 0 0 0 -10.1357 -0.2812 -2.7266 H 0 0 0 0 0 0 -9.0098 -1.0897 1.5596 H 0 0 0 0 0 0 -6.4625 -1.9330 1.6894 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 M END > ZINC03842246 > 2_S_26_3_9_1 > 3_R_25_2_5_4 > 5_R_3_23_7_6 > 9_R_11_2_7_10 > -4.85881 > 0.000134358 > 1 > 2_S_26_3_9_1 > 3_R_25_2_5_4 > 5_R_3_23_7_6 > 9_R_11_2_7_10 > 2_S_26_3_9_1 > 3_R_25_2_5_4 > 5_R_3_23_7_6 > 9_R_11_2_7_10 > ZINC03842246-1634 $$$$ ZINC03842248 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.5433 2.4384 -1.3733 C 0 0 0 0 0 0 1.1447 1.5666 -0.1695 C 0 0 2 0 0 0 -0.3733 1.2741 0.0008 C 0 0 1 0 0 0 -0.5088 0.2079 0.1995 H 0 0 0 0 0 0 -0.7794 1.9939 1.2949 C 0 0 0 0 0 0 0.4708 1.9169 2.1755 C 0 0 1 0 0 0 0.5543 0.8935 2.5479 H 0 0 0 0 0 0 1.6127 2.1761 1.1791 C 0 0 1 0 0 0 1.7469 3.2534 1.0615 H 0 0 0 0 0 0 2.8418 1.5935 1.6111 O 0 0 0 0 0 0 0.4377 2.8940 3.3644 C 0 0 0 0 0 0 -0.6555 2.5839 4.2039 O 0 0 0 0 0 0 -1.2010 1.6033 -1.1598 N 0 0 0 0 0 0 -1.8220 2.7808 -1.5091 C 0 0 0 0 0 0 -2.4460 2.7386 -2.6518 N 0 0 0 0 0 0 -2.2202 1.4448 -3.1165 C 0 0 0 0 0 0 -1.4531 0.7421 -2.2091 C 0 0 0 0 0 0 -1.0274 -0.5535 -2.3300 N 0 0 0 0 0 0 -1.4084 -1.1404 -3.4428 C 0 0 0 0 0 0 -2.1835 -0.5218 -4.4130 N 0 0 0 0 0 0 -2.4675 -0.9861 -5.2581 H 0 0 0 0 0 0 -2.6414 0.7929 -4.3266 C 0 0 0 0 0 0 -3.3214 1.2321 -5.2521 O 0 0 0 0 0 0 -1.0188 -2.4008 -3.6362 N 0 0 0 0 0 0 1.8512 0.3567 -0.2980 O 0 0 0 0 0 0 1.0491 3.4090 -1.3460 H 0 0 0 0 0 0 2.6189 2.6160 -1.3896 H 0 0 0 0 0 0 1.2806 1.9555 -2.3154 H 0 0 0 0 0 0 -1.0216 3.0402 1.1185 H 0 0 0 0 0 0 -1.6451 1.5305 1.7700 H 0 0 0 0 0 0 3.1254 2.0181 2.4073 H 0 0 0 0 0 0 1.3606 2.8190 3.9410 H 0 0 0 0 0 0 0.3509 3.9264 3.0223 H 0 0 0 0 0 0 -0.6519 3.1590 4.9557 H 0 0 0 0 0 0 -1.8023 3.6792 -0.9104 H 0 0 0 0 0 0 -1.2544 -2.9362 -4.4554 H 0 0 0 0 0 0 -0.4283 -2.8046 -2.9216 H 0 0 0 0 0 0 2.5121 0.4401 0.3920 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 13 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 M END > ZINC03842248 > 2_S_25_8_3_1 > 3_R_13_2_5_4 > 6_R_8_11_5_7 > 8_R_10_2_6_9 > -12.6159 > 9.24958e-05 > 1 > 2_S_25_8_3_1 > 3_R_13_2_5_4 > 6_R_8_11_5_7 > 8_R_10_2_6_9 > 2_S_25_8_3_1 > 3_R_13_2_5_4 > 6_R_8_11_5_7 > 8_R_10_2_6_9 > ZINC03842248-1635 $$$$ ZINC03842249 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.4132 -0.9918 2.4704 C 0 0 0 0 0 0 -4.3193 -1.8030 2.9367 N 0 0 0 0 0 0 -4.8395 -1.1340 4.0428 C 0 0 0 0 0 0 -5.8759 -1.5034 4.9693 C 0 0 0 0 0 0 -6.5592 -2.5253 5.0095 O 0 0 0 0 0 0 -6.0934 -0.5279 5.9430 N 0 0 0 0 0 0 -6.8119 -0.7780 6.5995 H 0 0 0 0 0 0 -5.3952 0.6694 6.0145 C 0 0 0 0 0 0 -4.4519 1.0175 5.1653 N 0 0 0 0 0 0 -4.2005 0.0792 4.2016 C 0 0 0 0 0 0 -3.2460 0.1555 3.2079 N 0 0 0 0 0 0 -2.2789 1.2740 3.0002 C 0 0 1 0 0 0 -2.7937 2.1673 3.3603 H 0 0 0 0 0 0 -0.8954 1.0391 3.6811 C 0 0 2 0 0 0 0.0146 0.7921 2.4743 C 0 0 1 0 0 0 0.0187 -0.2693 2.2189 H 0 0 0 0 0 0 -0.6808 1.5831 1.3596 C 0 0 2 0 0 0 -0.4772 2.6500 1.4767 H 0 0 0 0 0 0 -2.0523 1.3328 1.6224 O 0 0 0 0 0 0 -0.3511 1.0964 -0.0622 C 0 0 0 0 0 0 -0.6631 2.1070 -0.9985 O 0 0 0 0 0 0 1.3430 1.2483 2.7457 O 0 0 0 0 0 0 -0.8309 -0.1134 4.7142 C 0 0 0 0 0 0 -1.5619 0.1313 5.8025 F 0 0 0 0 0 0 -0.3897 2.2113 4.2925 O 0 0 0 0 0 0 -5.6871 1.5247 6.9954 N 0 0 0 0 0 0 -2.8396 -1.2155 1.5820 H 0 0 0 0 0 0 -0.8921 0.1783 -0.2958 H 0 0 0 0 0 0 0.7134 0.8779 -0.1534 H 0 0 0 0 0 0 -0.6661 1.7403 -1.8704 H 0 0 0 0 0 0 1.8508 1.2286 1.9462 H 0 0 0 0 0 0 -1.1791 -1.0595 4.3007 H 0 0 0 0 0 0 0.1917 -0.2670 5.0576 H 0 0 0 0 0 0 0.5293 2.2062 4.0316 H 0 0 0 0 0 0 -6.3861 1.3435 7.6969 H 0 0 0 0 0 0 -5.1363 2.3707 7.0397 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 24 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 25 34 1 0 0 0 26 35 1 0 0 0 26 36 1 0 0 0 M END > ZINC03842249 > 12_R_19_11_14_13 > 14_R_25_23_12_15 > 15_R_22_14_17_16 > 17_R_19_15_20_18 > 17.5792 > 8.53694e-05 > 1 > 12_R_19_11_14_13 > 14_R_25_23_12_15 > 15_R_22_14_17_16 > 17_R_19_15_20_18 > 12_R_19_11_14_13 > 14_R_25_23_12_15 > 15_R_22_14_17_16 > 17_R_19_15_20_18 > ZINC03842249-1636 $$$$ ZINC03842746 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 2.3641 3.7354 5.1308 C 0 0 0 0 0 0 2.7051 2.4878 4.7532 C 0 0 0 0 0 0 1.7469 1.6097 4.0826 C 0 0 0 0 0 0 1.0986 2.0002 2.9545 C 0 0 0 0 0 0 0.1697 1.2140 2.2893 N 0 0 0 0 0 0 -0.1347 -0.0715 2.7826 C 0 0 0 0 0 0 -0.9260 -0.8374 2.2381 O 0 0 0 0 0 0 0.5126 -0.4641 3.9429 N 0 0 0 0 0 0 0.2899 -1.3770 4.3037 H 0 0 0 0 0 0 1.4424 0.2888 4.6535 C 0 0 0 0 0 0 1.9220 -0.1856 5.6815 O 0 0 0 0 0 0 -0.4929 1.6512 1.0847 C 0 0 0 0 0 0 0.2032 1.1386 -0.1926 C 0 0 0 0 0 0 -0.4999 1.5146 -1.5193 C 0 0 0 0 0 0 -0.3059 3.0036 -1.8950 C 0 0 0 0 0 0 -1.0725 3.8598 -1.0711 O 0 0 0 0 0 0 0.0139 0.5975 -2.6502 C 0 0 0 0 0 0 -0.7711 0.7532 -3.8160 O 0 0 0 0 0 0 4.0111 2.0580 4.9611 N 0 0 0 0 0 0 4.3054 1.7447 6.1260 N 0 3 0 0 0 0 4.6661 1.5648 7.1903 N 0 5 0 0 0 0 3.0760 4.3973 5.6038 H 0 0 0 0 0 0 1.3654 4.1182 4.9745 H 0 0 0 0 0 0 1.3265 2.9746 2.5457 H 0 0 0 0 0 0 -0.4976 2.7394 1.1354 H 0 0 0 0 0 0 -1.5385 1.3402 1.1463 H 0 0 0 0 0 0 0.2563 0.0514 -0.1243 H 0 0 0 0 0 0 1.2372 1.4844 -0.2138 H 0 0 0 0 0 0 -1.5661 1.3101 -1.4085 H 0 0 0 0 0 0 0.7464 3.2834 -1.8329 H 0 0 0 0 0 0 -0.6132 3.1843 -2.9262 H 0 0 0 0 0 0 -1.9869 3.7236 -1.2739 H 0 0 0 0 0 0 1.0599 0.8092 -2.8777 H 0 0 0 0 0 0 -0.0430 -0.4496 -2.3482 H 0 0 0 0 0 0 -0.4868 0.1265 -4.4662 H 0 0 0 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 20 21 2 0 0 0 M CHG 2 20 1 21 -1 M END > ZINC03842746 > 9.22109 > 0.000100768 > 1 > ZINC03842746-1637 $$$$ ZINC03842747 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -2.5556 -1.3016 -6.3655 C 0 0 0 0 0 0 -2.9683 -1.7141 -5.1513 C 0 0 0 0 0 0 -2.1084 -1.5883 -3.9750 C 0 0 0 0 0 0 -1.5915 -0.3885 -3.6010 C 0 0 0 0 0 0 -0.7607 -0.2191 -2.5028 N 0 0 0 0 0 0 -0.4125 -1.3294 -1.7137 C 0 0 0 0 0 0 0.3182 -1.2533 -0.7310 O 0 0 0 0 0 0 -0.9270 -2.5556 -2.1021 N 0 0 0 0 0 0 -0.6756 -3.3548 -1.5437 H 0 0 0 0 0 0 -1.7601 -2.7847 -3.1935 C 0 0 0 0 0 0 -2.1261 -3.9358 -3.4266 O 0 0 0 0 0 0 -0.2674 1.0822 -2.0709 C 0 0 0 0 0 0 -0.9681 1.5468 -0.9553 O 0 0 0 0 0 0 -2.3636 1.7527 -1.1423 C 0 0 0 0 0 0 -2.9070 2.3812 0.1410 C 0 0 0 0 0 0 -2.3916 3.6909 0.2346 O 0 0 0 0 0 0 -4.2585 -2.2149 -5.0177 N 0 0 0 0 0 0 -4.4345 -3.3816 -5.4044 N 0 3 0 0 0 0 -4.6857 -4.3960 -5.8551 N 0 5 0 0 0 0 -3.1970 -1.3686 -7.2331 H 0 0 0 0 0 0 -1.5671 -0.8908 -6.5139 H 0 0 0 0 0 0 -1.8546 0.4829 -4.1838 H 0 0 0 0 0 0 -0.3502 1.7957 -2.8926 H 0 0 0 0 0 0 0.7939 1.0040 -1.8207 H 0 0 0 0 0 0 -2.5608 2.3925 -2.0043 H 0 0 0 0 0 0 -2.8687 0.8013 -1.3137 H 0 0 0 0 0 0 -3.9963 2.4289 0.1123 H 0 0 0 0 0 0 -2.6257 1.7942 1.0167 H 0 0 0 0 0 0 -1.4476 3.6128 0.2410 H 0 0 0 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 18 19 2 0 0 0 M CHG 2 18 1 19 -1 M END > ZINC03842747 > -12.7297 > 0.000109153 > 1 > ZINC03842747-1638 $$$$ ZINC03842748 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -0.1302 0.9995 -0.1889 C 0 0 0 0 0 0 0.5584 1.7926 0.6548 C 0 0 0 0 0 0 0.7359 3.2185 0.3809 C 0 0 0 0 0 0 -0.3281 4.0355 0.1636 C 0 0 0 0 0 0 -0.2126 5.3892 -0.1179 N 0 0 0 0 0 0 1.0613 5.9808 -0.1842 C 0 0 0 0 0 0 1.2376 7.1733 -0.4125 O 0 0 0 0 0 0 2.1476 5.1460 0.0197 N 0 0 0 0 0 0 3.0624 5.5637 -0.0327 H 0 0 0 0 0 0 2.0915 3.7827 0.2951 C 0 0 0 0 0 0 3.1456 3.1633 0.4303 O 0 0 0 0 0 0 -1.3586 6.2555 -0.3681 C 0 0 0 0 0 0 -1.4223 6.6496 -1.7085 O 0 0 0 0 0 0 -1.4987 5.6450 -2.7200 C 0 0 0 0 0 0 -2.7145 4.7023 -2.5659 C 0 0 0 0 0 0 -3.9079 5.4534 -2.5301 O 0 0 0 0 0 0 -1.4315 6.3852 -4.0666 C 0 0 0 0 0 0 -2.5333 7.2667 -4.1781 O 0 0 0 0 0 0 1.0564 1.2440 1.8314 N 0 0 0 0 0 0 2.0899 0.5645 1.7236 N 0 3 0 0 0 0 2.9573 -0.1698 1.6620 N 0 5 0 0 0 0 -0.5498 1.3839 -1.1073 H 0 0 0 0 0 0 -0.2856 -0.0492 0.0228 H 0 0 0 0 0 0 -1.3171 3.6054 0.2271 H 0 0 0 0 0 0 -2.2802 5.7562 -0.0644 H 0 0 0 0 0 0 -1.2695 7.1492 0.2547 H 0 0 0 0 0 0 -0.5999 5.0290 -2.6668 H 0 0 0 0 0 0 -2.7576 4.0174 -3.4138 H 0 0 0 0 0 0 -2.6470 4.0819 -1.6744 H 0 0 0 0 0 0 -3.8290 6.1129 -3.2180 H 0 0 0 0 0 0 -0.5031 6.9536 -4.1427 H 0 0 0 0 0 0 -1.4455 5.6780 -4.8970 H 0 0 0 0 0 0 -2.4358 7.9053 -3.4812 H 0 0 0 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 20 21 2 0 0 0 M CHG 2 20 1 21 -1 M END > ZINC03842748 > -4.27728 > 5.38919e-05 > 1 > ZINC03842748-1639 $$$$ ZINC03842992 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -3.0832 9.1410 -4.1206 C 0 0 0 0 0 0 -2.1094 8.0120 -4.4082 C 0 0 0 0 0 0 -2.4815 6.7068 -4.4352 C 0 0 0 0 0 0 -1.6071 5.6598 -4.6974 N 0 0 0 0 0 0 -0.2403 5.9484 -4.8868 C 0 0 0 0 0 0 0.6108 5.0851 -5.0750 O 0 0 0 0 0 0 0.1344 7.2819 -4.8677 N 0 0 0 0 0 0 1.1099 7.4876 -5.0056 H 0 0 0 0 0 0 -0.7096 8.3618 -4.6488 C 0 0 0 0 0 0 -0.2508 9.5020 -4.6658 O 0 0 0 0 0 0 -2.0964 4.2285 -4.6344 C 0 0 1 0 0 0 -3.1794 4.2788 -4.5130 H 0 0 0 0 0 0 -1.7160 3.3717 -5.8548 C 0 0 0 0 0 0 -0.8107 2.3020 -5.2569 C 0 0 1 0 0 0 0.2271 2.6394 -5.2936 H 0 0 0 0 0 0 -1.2586 2.2719 -3.7910 C 0 0 2 0 0 0 -2.1783 1.6919 -3.6929 H 0 0 0 0 0 0 -1.5384 3.6345 -3.5070 O 0 0 0 0 0 0 -0.1821 1.7420 -2.8305 C 0 0 0 0 0 0 -0.7090 1.5380 -1.5328 O 0 0 0 0 0 0 -0.9734 2.8045 -0.5549 P 0 0 2 0 0 0 -2.1632 3.3522 -1.0756 H 0 0 0 0 0 0 0.1819 3.7149 -0.3430 O 0 0 0 0 0 0 -1.5198 2.0869 0.7813 O 0 0 0 0 0 0 -0.9697 1.0016 -5.9168 N 0 0 0 0 0 0 -0.2213 0.7787 -6.8785 N 0 3 0 0 0 0 0.4685 0.7029 -7.7792 N 0 5 0 0 0 0 -2.7696 9.6866 -3.2297 H 0 0 0 0 0 0 -3.1014 9.8424 -4.9556 H 0 0 0 0 0 0 -4.0976 8.7785 -3.9578 H 0 0 0 0 0 0 -3.5186 6.4793 -4.2368 H 0 0 0 0 0 0 -1.2357 3.9556 -6.6401 H 0 0 0 0 0 0 -2.6296 2.9378 -6.2631 H 0 0 0 0 0 0 0.6715 2.4217 -2.7905 H 0 0 0 0 0 0 0.1927 0.7833 -3.1887 H 0 0 0 0 0 0 -0.8570 2.1026 1.4513 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 36 1 0 0 0 25 26 2 0 0 0 26 27 2 0 0 0 M CHG 2 26 1 27 -1 M END > ZINC03842992 > 11_R_18_4_13_12 > 14_S_25_16_13_15 > 16_S_18_19_14_17 > 21_R_20_24_23_22 > -71.8224 > 8.77315e-05 > 1 > 11_R_18_4_13_12 > 14_S_25_16_13_15 > 16_S_18_19_14_17 > 21_R_20_24_23_22 > 11_R_18_4_13_12 > 14_S_25_16_13_15 > 16_S_18_19_14_17 > 21_R_20_24_23_22 > ZINC03842992-1640 $$$$ ZINC03848812 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.9883 5.6293 0.4326 C 0 0 0 0 0 0 -2.0810 6.1079 -0.7111 C 0 0 0 0 0 0 -0.7714 6.5725 -0.2270 N 0 0 0 0 0 0 -0.6821 8.0304 -0.0521 C 0 0 0 0 0 0 -0.2116 8.7290 -1.3374 C 0 0 0 0 0 0 0.3015 5.7771 0.0298 C 0 0 0 0 0 0 1.3936 6.2458 0.3545 O 0 0 0 0 0 0 0.1866 4.2510 -0.0476 C 0 0 0 0 0 0 -0.0367 3.4825 1.5863 S 0 0 0 0 0 0 -0.0012 1.8007 1.0892 C 0 0 0 0 0 0 -0.0834 1.3569 -0.1744 N 0 0 0 0 0 0 0.1808 0.8989 2.9926 H 0 0 0 0 0 0 -0.0168 -0.0254 -0.0318 C 0 0 0 0 0 0 0.0969 -0.3652 1.2758 C 0 0 0 0 0 0 0.1043 0.8096 1.9914 N 0 0 0 0 0 0 0.1883 -1.7398 1.7406 C 0 0 0 0 0 0 0.1484 -2.6266 0.7218 N 0 0 0 0 0 0 0.0293 -2.2427 -0.6370 C 0 0 0 0 0 0 -0.0539 -1.0032 -1.0386 N 0 0 0 0 0 0 0.0086 -3.3105 -1.5051 N 0 0 0 0 0 0 0.2889 -2.0400 2.9279 O 0 0 0 0 0 0 -3.9733 5.3547 0.0547 H 0 0 0 0 0 0 -2.5797 4.7550 0.9376 H 0 0 0 0 0 0 -3.1280 6.4106 1.1804 H 0 0 0 0 0 0 -2.5846 6.9239 -1.2314 H 0 0 0 0 0 0 -1.9757 5.3379 -1.4745 H 0 0 0 0 0 0 -1.6518 8.4283 0.2497 H 0 0 0 0 0 0 -0.0084 8.2804 0.7702 H 0 0 0 0 0 0 0.7835 8.3889 -1.6272 H 0 0 0 0 0 0 -0.8883 8.5364 -2.1701 H 0 0 0 0 0 0 -0.1603 9.8085 -1.1941 H 0 0 0 0 0 0 1.1151 3.8715 -0.4751 H 0 0 0 0 0 0 -0.6020 3.9190 -0.7172 H 0 0 0 0 0 0 0.0734 -4.2846 -1.2588 H 0 0 0 0 0 0 -0.0704 -3.1575 -2.5003 H 0 0 0 0 0 0 0.2086 -3.5954 0.9805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 13 1 0 0 0 12 15 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 21 2 0 0 0 17 36 1 0 0 0 17 18 1 0 0 0 18 20 1 0 0 0 18 19 2 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03848812 > -45.6441 > 0.000143794 > 1 > ZINC03848812-1641 $$$$ ZINC03848878 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 9.5538 6.8817 -1.5297 C 0 0 0 0 0 0 8.7558 6.8404 -2.6771 C 0 0 0 0 0 0 7.4958 6.4115 -2.6588 N 0 0 0 0 0 0 7.0300 6.0202 -1.4795 C 0 0 0 0 0 0 7.6803 6.0096 -0.3235 N 0 0 0 0 0 0 8.9455 6.4411 -0.3463 C 0 0 0 0 0 0 9.6403 6.4432 0.8239 O 0 0 0 0 0 0 5.3459 5.4500 -1.4870 S 0 0 0 0 0 0 5.0706 5.1097 0.2841 C 0 0 0 0 0 0 3.6698 4.6086 0.6236 C 0 0 0 0 0 0 3.3394 4.4625 1.7980 O 0 0 0 0 0 0 2.8444 4.3311 -0.3918 N 0 0 0 0 0 0 1.5085 3.7698 -0.2548 C 0 0 0 0 0 0 1.5805 2.2376 -0.2212 C 0 0 1 0 0 0 2.2284 1.8998 0.5908 H 0 0 0 0 0 0 0.2241 1.5438 -0.1226 C 0 0 0 0 0 0 0.4581 0.1985 -0.7978 C 0 0 0 0 0 0 1.8173 0.3525 -1.4859 C 0 0 0 0 0 0 2.0808 1.7471 -1.4549 O 0 0 0 0 0 0 9.2216 7.2332 -3.8624 N 0 0 0 0 0 0 10.5731 7.2323 -1.5616 H 0 0 0 0 0 0 10.5218 6.7614 0.7329 H 0 0 0 0 0 0 5.2583 6.0192 0.8554 H 0 0 0 0 0 0 5.7911 4.3646 0.6223 H 0 0 0 0 0 0 3.2176 4.4332 -1.3254 H 0 0 0 0 0 0 0.9028 4.1024 -1.0979 H 0 0 0 0 0 0 1.0256 4.1480 0.6483 H 0 0 0 0 0 0 -0.5285 2.1044 -0.6784 H 0 0 0 0 0 0 -0.1195 1.4503 0.9080 H 0 0 0 0 0 0 0.4801 -0.6200 -0.0775 H 0 0 0 0 0 0 -0.3309 -0.0115 -1.5207 H 0 0 0 0 0 0 2.5939 -0.1719 -0.9267 H 0 0 0 0 0 0 1.8182 -0.0285 -2.5076 H 0 0 0 0 0 0 10.1599 7.5687 -4.0049 H 0 0 0 0 0 0 8.6152 7.1818 -4.6674 H 0 0 0 0 0 0 1 21 1 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 2 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03848878 > 14_R_19_13_16_15 > -159.759 > 0.000145545 > 1 > 14_R_19_13_16_15 > 14_R_19_13_16_15 > ZINC03848878-1642 $$$$ ZINC03848883 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.4714 5.4949 9.9936 C 0 0 0 0 0 0 -2.3145 4.3989 9.7861 C 0 0 0 0 0 0 -2.6542 3.9760 8.5705 N 0 0 0 0 0 0 -2.1445 4.6574 7.5524 C 0 0 0 0 0 0 -1.3373 5.7082 7.6141 N 0 0 0 0 0 0 -0.9987 6.1297 8.8368 C 0 0 0 0 0 0 -0.1718 7.2063 8.9346 O 0 0 0 0 0 0 -2.6133 4.0674 5.9419 S 0 0 0 0 0 0 -1.8082 5.2944 4.8579 C 0 0 0 0 0 0 -2.0421 5.0734 3.3663 C 0 0 0 0 0 0 -1.6465 5.9063 2.5542 O 0 0 0 0 0 0 -2.6708 3.9530 2.9936 N 0 0 0 0 0 0 -2.9045 3.5432 1.6167 C 0 0 0 0 0 0 -1.7026 2.7476 1.0912 C 0 0 2 0 0 0 -0.7860 3.3366 1.1704 H 0 0 0 0 0 0 -1.8629 2.2306 -0.3363 C 0 0 0 0 0 0 -0.9937 0.9800 -0.3659 C 0 0 0 0 0 0 -0.6581 0.7182 1.1051 C 0 0 0 0 0 0 -1.5533 1.5465 1.8316 O 0 0 0 0 0 0 -2.8278 3.7134 10.8072 N 0 0 0 0 0 0 -1.2061 5.8250 10.9854 H 0 0 0 0 0 0 0.0214 7.4477 9.8239 H 0 0 0 0 0 0 -0.7334 5.2834 5.0403 H 0 0 0 0 0 0 -2.1671 6.2905 5.1185 H 0 0 0 0 0 0 -2.9161 3.3012 3.7259 H 0 0 0 0 0 0 -3.0901 4.4139 0.9848 H 0 0 0 0 0 0 -3.8070 2.9327 1.5834 H 0 0 0 0 0 0 -1.5702 2.9718 -1.0806 H 0 0 0 0 0 0 -2.9017 1.9568 -0.5247 H 0 0 0 0 0 0 -0.0844 1.1300 -0.9490 H 0 0 0 0 0 0 -1.5388 0.1429 -0.8033 H 0 0 0 0 0 0 -0.7728 -0.3297 1.3836 H 0 0 0 0 0 0 0.3676 1.0185 1.3255 H 0 0 0 0 0 0 -2.6375 3.9312 11.7714 H 0 0 0 0 0 0 -3.4272 2.9248 10.6145 H 0 0 0 0 0 0 1 21 1 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 2 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03848883 > 14_S_19_13_16_15 > -159.759 > 0.000127018 > 1 > 14_S_19_13_16_15 > 14_S_19_13_16_15 > ZINC03848883-1643 $$$$ ZINC03848980 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.5268 8.3638 2.1227 C 0 0 0 0 0 0 -0.8286 7.1403 2.9812 C 0 0 0 0 0 0 -0.9583 7.2910 4.1950 O 0 0 0 0 0 0 -0.9499 5.8228 2.2930 C 0 0 0 0 0 0 -0.7075 5.6738 0.9090 C 0 0 0 0 0 0 -0.8233 4.4122 0.2947 C 0 0 0 0 0 0 -1.1794 3.2662 1.0480 C 0 0 0 0 0 0 -1.4191 3.4129 2.4354 C 0 0 0 0 0 0 -1.3080 4.6824 3.0429 C 0 0 0 0 0 0 -1.7981 2.2174 3.3027 C 0 0 0 0 0 0 -0.7804 1.9044 4.3934 C 0 0 0 0 0 0 0.3806 1.2456 4.1552 C 0 0 0 0 0 0 1.3263 0.9488 5.1362 N 0 0 0 0 0 0 1.0788 1.3233 6.3484 C 0 0 0 0 0 0 -0.0990 1.9951 6.6766 N 0 0 0 0 0 0 -1.0601 2.3092 5.7801 C 0 0 0 0 0 0 -2.0762 2.8919 6.1566 O 0 0 0 0 0 0 1.9213 1.1039 7.4135 N 0 0 0 0 0 0 0.7792 0.7958 2.9602 O 0 0 0 0 0 0 -1.3114 2.0090 0.4959 O 0 0 0 0 0 0 -0.9438 1.8214 -0.8618 C 0 0 0 0 0 0 -1.2881 8.4838 1.3527 H 0 0 0 0 0 0 -0.5189 9.2612 2.7409 H 0 0 0 0 0 0 0.4493 8.2632 1.6497 H 0 0 0 0 0 0 -0.4294 6.5175 0.2958 H 0 0 0 0 0 0 -0.6332 4.3511 -0.7653 H 0 0 0 0 0 0 -1.5018 4.7809 4.1027 H 0 0 0 0 0 0 -2.7794 2.4053 3.7395 H 0 0 0 0 0 0 -1.9240 1.3200 2.6984 H 0 0 0 0 0 0 -0.2855 2.2797 7.6221 H 0 0 0 0 0 0 1.7608 1.3939 8.3652 H 0 0 0 0 0 0 2.8044 0.6292 7.2929 H 0 0 0 0 0 0 1.6308 0.4083 3.0872 H 0 0 0 0 0 0 -1.0448 0.7668 -1.1174 H 0 0 0 0 0 0 0.0949 2.1047 -1.0369 H 0 0 0 0 0 0 -1.5933 2.3862 -1.5316 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 30 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03848980 > -13.5482 > 0.00017208 > 1 > ZINC03848980-1644 $$$$ ZINC03849511 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -0.8375 1.1530 -0.0473 C 0 0 0 0 0 0 -1.0616 1.6115 1.3822 C 0 0 0 0 0 0 -1.2671 0.8361 2.4733 C 0 0 0 0 0 0 -1.2890 -0.7108 2.4074 C 0 0 2 0 0 0 -0.4714 -0.9692 1.7350 H 0 0 0 0 0 0 -2.5501 -1.3442 1.7794 C 0 0 0 0 0 0 -3.3034 -0.6820 1.0688 O 0 0 0 0 0 0 -2.7941 -2.6416 1.9717 N 0 0 0 0 0 0 -2.1724 -3.4359 2.8535 C 0 0 0 0 0 0 -2.4480 -4.6335 2.8637 O 0 0 0 0 0 0 -1.3004 -2.8647 3.7326 N 0 0 0 0 0 0 -0.9433 -1.5520 3.6680 C 0 0 0 0 0 0 -0.3055 -1.0063 4.5758 O 0 0 0 0 0 0 -0.7430 -3.7045 4.8157 C 0 0 0 0 0 0 0.5410 -4.3896 4.3835 C 0 0 0 0 0 0 1.7390 -4.1675 4.9436 C 0 0 0 0 0 0 -1.4388 1.3983 3.7394 N 0 0 0 0 0 0 -1.3933 2.7831 3.9849 N 0 0 0 0 0 0 -2.4701 3.5651 4.1077 C 0 0 0 0 0 0 -2.4188 4.7296 4.4601 O 0 0 0 0 0 0 -3.6065 2.9687 3.8010 N 0 0 0 0 0 0 -0.8762 0.0737 -0.1766 H 0 0 0 0 0 0 0.1337 1.5010 -0.3992 H 0 0 0 0 0 0 -1.6033 1.5872 -0.6905 H 0 0 0 0 0 0 -1.0459 2.6871 1.4879 H 0 0 0 0 0 0 -3.5343 -3.0574 1.4289 H 0 0 0 0 0 0 -0.5633 -3.1296 5.7263 H 0 0 0 0 0 0 -1.4513 -4.4752 5.1266 H 0 0 0 0 0 0 0.4586 -5.1031 3.5744 H 0 0 0 0 0 0 2.6209 -4.6880 4.5991 H 0 0 0 0 0 0 1.8582 -3.4620 5.7538 H 0 0 0 0 0 0 -1.3272 0.8025 4.5575 H 0 0 0 0 0 0 -0.4806 3.1655 4.1939 H 0 0 0 0 0 0 -3.5570 2.0337 3.4346 H 0 0 0 0 0 0 -4.4551 3.5053 3.8437 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03849511 > 4_R_12_6_3_5 > -72.9111 > 0.000100323 > 1 > 4_R_12_6_3_5 > 4_R_12_6_3_5 > ZINC03849511-1645 $$$$ ZINC03850176 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 3.1904 -1.0749 4.3889 C 0 0 0 0 0 0 2.0726 -0.3248 4.9630 N 0 0 0 0 0 0 1.1476 0.3226 4.1003 C 0 0 0 0 0 0 0.1195 1.0137 4.6499 C 0 0 0 0 0 0 -0.0784 1.1009 6.0956 C 0 0 0 0 0 0 -1.0235 1.6926 6.6104 O 0 0 0 0 0 0 0.8656 0.4567 6.8067 N 0 0 0 0 0 0 0.7786 0.4913 7.8080 H 0 0 0 0 0 0 1.9239 -0.2448 6.3223 C 0 0 0 0 0 0 2.7032 -0.7827 7.1066 O 0 0 0 0 0 0 -0.6280 1.5550 3.6063 N 0 0 0 0 0 0 0.0079 1.1175 2.4944 C 0 0 0 0 0 0 1.0903 0.3719 2.7121 N 0 0 0 0 0 0 -0.4679 1.4320 1.2338 N 0 0 0 0 0 0 0.0370 1.0822 -0.0807 C 0 0 0 0 0 0 -0.8728 1.5975 -1.2041 C 0 0 0 0 0 0 -0.3438 1.2290 -2.5960 C 0 0 0 0 0 0 -1.2298 1.7297 -3.5753 O 0 0 0 0 0 0 -1.8234 2.3846 3.6820 C 0 0 0 0 0 0 -3.0971 1.5316 3.7343 C 0 0 0 0 0 0 -4.2209 2.3679 3.5578 O 0 0 0 0 0 0 4.1406 -0.6553 4.7213 H 0 0 0 0 0 0 3.1514 -2.1180 4.7049 H 0 0 0 0 0 0 3.1859 -1.0595 3.2989 H 0 0 0 0 0 0 -1.2945 2.0112 1.2212 H 0 0 0 0 0 0 0.1337 -0.0030 -0.1379 H 0 0 0 0 0 0 1.0421 1.4929 -0.1868 H 0 0 0 0 0 0 -1.8762 1.1867 -1.0821 H 0 0 0 0 0 0 -0.9679 2.6821 -1.1331 H 0 0 0 0 0 0 0.6495 1.6522 -2.7537 H 0 0 0 0 0 0 -0.2602 0.1461 -2.7011 H 0 0 0 0 0 0 -0.9012 1.5071 -4.4345 H 0 0 0 0 0 0 -1.7604 3.0388 4.5516 H 0 0 0 0 0 0 -1.8454 3.0491 2.8180 H 0 0 0 0 0 0 -3.0917 0.7752 2.9477 H 0 0 0 0 0 0 -3.1672 1.0102 4.6905 H 0 0 0 0 0 0 -5.0087 1.8624 3.6994 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03850176 > -39.6774 > 7.32862e-05 > 1 > ZINC03850176-1646 $$$$ ZINC03850176 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 3.2088 -1.0547 4.3043 C 0 0 0 0 0 0 2.0917 -0.3225 4.9104 N 0 0 0 0 0 0 1.1243 0.3322 4.1024 C 0 0 0 0 0 0 0.0969 1.0106 4.6567 C 0 0 0 0 0 0 -0.0377 1.0621 6.1430 C 0 0 0 0 0 0 -0.9668 1.6339 6.6997 O 0 0 0 0 0 0 0.9406 0.4160 6.8026 N 0 0 0 0 0 0 0.8876 0.4347 7.8097 H 0 0 0 0 0 0 1.9866 -0.2638 6.2736 C 0 0 0 0 0 0 2.7999 -0.8046 7.0108 O 0 0 0 0 0 0 -0.6642 1.5450 3.6475 N 0 0 0 0 0 0 -0.1008 1.1671 2.4823 C 0 0 0 0 0 0 -0.5638 1.4707 1.2700 N 0 0 0 0 0 0 0.0155 1.0893 -0.0112 C 0 0 0 0 0 0 -0.8623 1.5597 -1.1792 C 0 0 0 0 0 0 -0.2895 1.1869 -2.5544 C 0 0 0 0 0 0 -1.1800 1.6514 -3.5437 O 0 0 0 0 0 0 -1.8705 2.3859 3.7387 C 0 0 0 0 0 0 -3.1653 1.5636 3.6791 C 0 0 0 0 0 0 -4.2299 2.4615 3.4828 O 0 0 0 0 0 0 4.1625 -0.6242 4.6171 H 0 0 0 0 0 0 3.2012 -2.0988 4.6244 H 0 0 0 0 0 0 3.1873 -1.0469 3.2153 H 0 0 0 0 0 0 -1.3988 2.0443 1.1862 H 0 0 0 0 0 0 0.1279 0.0048 -0.0556 H 0 0 0 0 0 0 1.0113 1.5262 -0.1045 H 0 0 0 0 0 0 -1.8612 1.1295 -1.0855 H 0 0 0 0 0 0 -0.9890 2.6431 -1.1337 H 0 0 0 0 0 0 0.6906 1.6421 -2.7053 H 0 0 0 0 0 0 -0.1738 0.1062 -2.6501 H 0 0 0 0 0 0 -0.8408 1.4469 -4.4046 H 0 0 0 0 0 0 -1.8307 2.9733 4.6569 H 0 0 0 0 0 0 -1.8410 3.1133 2.9251 H 0 0 0 0 0 0 -3.1508 0.8510 2.8529 H 0 0 0 0 0 0 -3.3150 1.0027 4.6034 H 0 0 0 0 0 0 -5.0570 2.0025 3.5470 H 0 0 0 0 0 0 0.9954 0.4309 2.7419 N 0 3 0 0 0 0 1.6013 0.0330 2.0377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 37 2 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC03850176 > -14.3117 > 8.99616e-05 > 1 > ZINC03850176-1647 $$$$ ZINC03850656 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.8125 10.7133 0.2426 C 0 0 0 0 0 0 -2.1116 9.2385 0.1071 C 0 0 0 0 0 0 -1.1040 8.2058 0.0321 C 0 0 0 0 0 0 -1.6432 6.9377 -0.0796 C 0 0 0 0 0 0 -3.3841 6.9865 -0.0776 S 0 0 0 0 0 0 -3.3937 8.7270 0.0424 C 0 0 0 0 0 0 -4.6990 9.4068 0.0473 C 0 0 0 0 0 0 -4.8167 10.6325 0.0281 O 0 0 0 0 0 0 -5.7469 8.5633 0.0771 O 0 0 0 0 0 0 -7.0611 9.0914 0.0811 C 0 0 0 0 0 0 -0.9681 5.7184 -0.2034 N 0 0 0 0 0 0 -1.4920 4.4392 -0.0750 C 0 0 0 0 0 0 -0.7755 3.3052 0.0844 C 0 0 0 0 0 0 -1.2668 1.9515 0.1958 C 0 0 0 0 0 0 -2.5440 1.5446 0.1090 C 0 0 0 0 0 0 -0.1767 1.1441 0.3775 N 0 0 0 0 0 0 -0.1562 0.2333 -0.0619 H 0 0 0 0 0 0 0.9644 1.9340 0.3385 N 0 0 0 0 0 0 1.8748 1.5226 0.4793 H 0 0 0 0 0 0 0.6791 3.2349 0.1852 C 0 0 0 0 0 0 1.5060 4.1473 0.1584 O 0 0 0 0 0 0 0.3743 8.4745 0.0404 C 0 0 0 0 0 0 0.8969 9.4243 -0.5325 O 0 0 0 0 0 0 1.1099 7.6389 0.7669 N 0 0 0 0 0 0 -1.8798 11.2168 -0.7220 H 0 0 0 0 0 0 -2.5048 11.2076 0.9233 H 0 0 0 0 0 0 -0.8194 10.9086 0.6446 H 0 0 0 0 0 0 -7.2432 9.6861 -0.8150 H 0 0 0 0 0 0 -7.7878 8.2797 0.1055 H 0 0 0 0 0 0 -7.2235 9.7219 0.9563 H 0 0 0 0 0 0 0.0372 5.7490 -0.3518 H 0 0 0 0 0 0 -2.5686 4.3954 -0.1309 H 0 0 0 0 0 0 -2.8100 0.5017 0.1986 H 0 0 0 0 0 0 -3.3504 2.2461 -0.0480 H 0 0 0 0 0 0 0.6670 6.8666 1.2430 H 0 0 0 0 0 0 2.1061 7.7784 0.7983 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC03850656 > 33.6196 > 9.77031e-05 > 1 > ZINC03850656-1648 $$$$ ZINC03852506 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.5458 1.7704 -1.1619 C 0 0 0 0 0 0 0.2617 2.0365 -2.2160 C 0 0 0 0 0 0 1.6351 1.5021 -2.2462 C 0 0 0 0 0 0 2.2933 1.4809 -3.2857 O 0 0 0 0 0 0 2.2053 0.9956 -1.0456 N 0 0 0 0 0 0 1.4200 1.3070 0.1816 C 0 0 1 0 0 0 1.5311 2.3751 0.3822 H 0 0 0 0 0 0 -0.0024 0.8909 -0.0654 C 0 0 1 0 0 0 -0.0322 -0.1332 -0.4480 H 0 0 0 0 0 0 -0.5247 0.8277 1.2578 N 0 0 1 0 0 0 0.5355 0.4712 2.0491 N 0 0 0 0 0 0 1.6423 0.5770 1.4563 N 0 0 0 0 0 0 3.5906 0.4093 -1.0465 C 0 0 2 0 0 0 4.1458 0.9176 -1.8373 H 0 0 0 0 0 0 3.5685 -1.1250 -1.2277 C 0 0 1 0 0 0 4.1000 -1.3682 -2.1490 H 0 0 0 0 0 0 4.3103 -1.6334 0.0115 C 0 0 1 0 0 0 5.0026 -2.4365 -0.2464 H 0 0 0 0 0 0 5.0693 -0.3874 0.5026 C 0 0 1 0 0 0 5.9825 -0.2854 -0.0879 H 0 0 0 0 0 0 4.2005 0.6854 0.1765 O 0 0 0 0 0 0 5.3964 -0.3356 2.0015 C 0 0 0 0 0 0 6.2901 0.7325 2.2285 O 0 0 0 0 0 0 3.3783 -2.1392 0.9730 O 0 0 0 0 0 0 2.2819 -1.7125 -1.2295 O 0 0 0 0 0 0 -1.5666 2.1190 -1.1145 H 0 0 0 0 0 0 -0.0944 2.6266 -3.0468 H 0 0 0 0 0 0 -1.1272 1.5620 1.6127 H 0 0 0 0 0 0 4.4918 -0.2045 2.5979 H 0 0 0 0 0 0 5.8763 -1.2603 2.3230 H 0 0 0 0 0 0 5.8682 1.5213 1.9143 H 0 0 0 0 0 0 3.8492 -2.4642 1.7260 H 0 0 0 0 0 0 2.1682 -1.9419 -0.3056 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 25 33 1 0 0 0 M END > ZINC03852506 > 6_R_12_5_8_7 > 8_S_10_6_1_9 > 13_S_21_5_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 55.2954 > 6.64785e-05 > 1 > 6_R_12_5_8_7 > 8_S_10_6_1_9 > 10_S_11_8_28 > 13_S_21_5_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 6_R_12_5_8_7 > 8_S_10_6_1_9 > 10_S_11_8_28 > 13_S_21_5_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > ZINC03852506-1649 $$$$ ZINC03852535 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -2.9264 4.4856 0.0247 C 0 0 0 0 0 0 -2.2770 4.0411 1.1173 C 0 0 0 0 0 0 -0.9067 3.5464 1.0085 C 0 0 0 0 0 0 -0.3063 3.1424 2.0057 O 0 0 0 0 0 0 -0.2585 3.5371 -0.2580 N 0 0 0 0 0 0 -0.9356 3.9970 -1.3714 C 0 0 0 0 0 0 -2.2650 4.4773 -1.2754 C 0 0 0 0 0 0 -2.6960 4.8573 -2.4491 N 0 0 0 0 0 0 -1.6342 4.7869 -4.2404 H 0 0 0 0 0 0 -1.6241 4.6008 -3.2460 N 0 0 3 0 0 0 -0.5356 4.0813 -2.6185 N 0 0 0 0 0 0 1.1509 2.9589 -0.2772 C 0 0 1 0 0 0 1.6662 3.4153 0.5703 H 0 0 0 0 0 0 1.1543 1.4106 -0.2153 C 0 0 2 0 0 0 1.4693 1.0928 0.7804 H 0 0 0 0 0 0 2.1578 1.0322 -1.2980 C 0 0 1 0 0 0 1.9115 0.0864 -1.7833 H 0 0 0 0 0 0 2.0311 2.2084 -2.2758 C 0 0 1 0 0 0 1.1249 2.0474 -2.8623 H 0 0 0 0 0 0 1.8508 3.3368 -1.4289 O 0 0 0 0 0 0 3.2162 2.4664 -3.2136 C 0 0 0 0 0 0 2.8077 3.4186 -4.1711 O 0 0 0 0 0 0 3.4559 0.9133 -0.7393 O 0 0 0 0 0 0 -0.1015 0.8133 -0.5063 O 0 0 0 0 0 0 -3.9396 4.8535 0.0800 H 0 0 0 0 0 0 -2.7627 4.0436 2.0814 H 0 0 0 0 0 0 4.0808 2.8359 -2.6604 H 0 0 0 0 0 0 3.5119 1.5532 -3.7303 H 0 0 0 0 0 0 2.3440 4.0961 -3.6936 H 0 0 0 0 0 0 4.0685 0.6955 -1.4247 H 0 0 0 0 0 0 -0.0789 -0.0780 -0.1926 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 11 2 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 24 31 1 0 0 0 M END > ZINC03852535 > 12_R_20_5_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 45.8418 > 0.000166475 > 1 > 12_R_20_5_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 12_R_20_5_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > ZINC03852535-1650 $$$$ ZINC03852580 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.1974 -2.3986 -0.2946 C 0 0 0 0 0 0 -0.1151 -2.3211 -0.0486 N 0 0 0 0 0 0 -0.6822 -1.1174 0.1739 C 0 0 0 0 0 0 0.1317 0.0391 0.1398 C 0 0 0 0 0 0 1.5043 -0.1985 -0.1346 C 0 0 0 0 0 0 2.0936 -1.4079 -0.3667 N 0 0 0 0 0 0 2.0975 1.0513 -0.1233 N 0 0 0 0 0 0 1.0760 1.9362 0.1579 C 0 0 0 0 0 0 -0.1038 1.3964 0.3153 N 0 0 0 0 0 0 3.5009 1.3542 -0.3397 C 0 0 0 0 0 0 3.9021 1.1573 -1.8132 C 0 0 0 0 0 0 5.4153 1.2158 -2.0026 C 0 0 0 0 0 0 6.0476 2.2289 -1.7150 O 0 0 0 0 0 0 6.0232 0.1280 -2.4929 N 0 0 0 0 0 0 7.4696 0.0086 -2.6251 C 0 0 0 0 0 0 8.0286 0.9361 -3.7266 C 0 0 0 0 0 0 -1.9941 -1.0758 0.4173 N 0 0 0 0 0 0 1.5780 -3.3985 -0.4540 H 0 0 0 0 0 0 1.2292 3.0038 0.2429 H 0 0 0 0 0 0 3.7035 2.3772 -0.0183 H 0 0 0 0 0 0 4.0845 0.7000 0.3108 H 0 0 0 0 0 0 3.5274 0.2007 -2.1798 H 0 0 0 0 0 0 3.4392 1.9270 -2.4317 H 0 0 0 0 0 0 5.4452 -0.6848 -2.6677 H 0 0 0 0 0 0 7.9225 0.2379 -1.6574 H 0 0 0 0 0 0 7.7051 -1.0348 -2.8408 H 0 0 0 0 0 0 7.6250 0.6483 -4.6990 H 0 0 0 0 0 0 7.7332 1.9736 -3.5630 H 0 0 0 0 0 0 9.8261 1.5174 -4.5075 H 0 0 0 0 0 0 9.8721 1.2154 -2.8933 H 0 0 0 0 0 0 -2.4238 -0.1796 0.5952 H 0 0 0 0 0 0 -2.5249 -1.9314 0.4433 H 0 0 0 0 0 0 9.5009 0.8976 -3.7784 N 0 3 0 0 0 0 9.8250 -0.0402 -3.9664 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 16 33 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 29 33 1 0 0 0 30 33 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC03852580 > -23.1851 > 0.000105563 > 1 > ZINC03852580-1651 $$$$ ZINC03852652 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.8132 4.8447 2.6720 C 0 0 0 0 0 0 -3.2526 4.5201 1.3730 C 0 0 0 0 0 0 -2.3022 4.1168 0.4143 C 0 0 0 0 0 0 -2.2451 3.7139 -0.9569 C 0 0 0 0 0 0 -1.0295 3.4406 -1.3515 N 0 0 0 0 0 0 -0.2387 3.6453 -0.2522 N 0 0 0 0 0 0 -0.9549 4.0668 0.8544 C 0 0 0 0 0 0 -0.4879 4.3874 2.0982 N 0 0 0 0 0 0 -1.4403 4.7600 2.9761 C 0 0 0 0 0 0 1.2425 3.3974 -0.2913 C 0 0 1 0 0 0 1.6483 4.0458 0.4869 H 0 0 0 0 0 0 1.5725 1.9134 -0.1003 C 0 0 2 0 0 0 2.6175 1.8366 0.2049 H 0 0 0 0 0 0 1.3769 1.3793 -1.5054 C 0 0 1 0 0 0 0.3200 1.1764 -1.6883 H 0 0 0 0 0 0 1.8217 2.5645 -2.3940 C 0 0 1 0 0 0 1.1542 2.6528 -3.2528 H 0 0 0 0 0 0 1.7236 3.7288 -1.5640 O 0 0 0 0 0 0 3.2874 2.5210 -2.8588 C 0 0 0 0 0 0 3.5001 3.6030 -3.7403 O 0 0 0 0 0 0 2.1089 0.1747 -1.6589 O 0 0 0 0 0 0 0.7366 1.2073 0.7948 O 0 0 0 0 0 0 -3.3342 3.6111 -1.8233 N 0 0 0 0 0 0 -3.5164 5.1550 3.4322 H 0 0 0 0 0 0 -4.2969 4.5757 1.1058 H 0 0 0 0 0 0 -1.0917 5.0079 3.9685 H 0 0 0 0 0 0 3.9725 2.5798 -2.0121 H 0 0 0 0 0 0 3.5059 1.5960 -3.3930 H 0 0 0 0 0 0 3.1382 4.3729 -3.3206 H 0 0 0 0 0 0 1.8887 -0.2003 -2.4997 H 0 0 0 0 0 0 0.9438 0.2901 0.6783 H 0 0 0 0 0 0 -4.2685 3.8758 -1.5532 H 0 0 0 0 0 0 -3.1856 3.3781 -2.7943 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC03852652 > 10_R_18_6_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > 18.2473 > 6.26031e-05 > 1 > 10_R_18_6_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > 10_R_18_6_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > ZINC03852652-1652 $$$$ ZINC03852659 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.4669 3.6924 -2.2715 C 0 0 0 0 0 0 1.4186 2.8177 -1.7895 N 0 0 0 0 0 0 1.4808 1.7979 -0.8679 C 0 0 0 0 0 0 2.5753 1.2855 -0.1252 C 0 0 0 0 0 0 2.3662 0.2473 0.7095 C 0 0 0 0 0 0 1.0140 -0.3138 0.8302 C 0 0 0 0 0 0 0.7801 -1.2476 1.5990 O 0 0 0 0 0 0 -0.0555 0.2489 0.0666 N 0 0 0 0 0 0 0.2189 1.3046 -0.7866 C 0 0 0 0 0 0 -0.5838 2.0298 -1.6724 N 0 0 0 0 0 0 0.1472 2.9355 -2.2606 N 0 0 0 0 0 0 -1.4177 -0.4322 0.1847 C 0 0 1 0 0 0 -1.2246 -1.4739 -0.0780 H 0 0 0 0 0 0 -2.0866 -0.2753 1.5830 C 0 0 2 0 0 0 -2.1852 -1.2566 2.0507 H 0 0 0 0 0 0 -3.4470 0.3315 1.2524 C 0 0 1 0 0 0 -3.7811 1.0390 2.0133 H 0 0 0 0 0 0 -3.1665 1.0302 -0.0824 C 0 0 1 0 0 0 -2.6132 1.9469 0.1330 H 0 0 0 0 0 0 -2.3168 0.1004 -0.7398 O 0 0 0 0 0 0 -4.3691 1.3450 -0.9796 C 0 0 0 0 0 0 -3.9363 2.2265 -1.9937 O 0 0 0 0 0 0 -4.4260 -0.6894 1.1313 O 0 0 0 0 0 0 -1.3948 0.5837 2.4736 O 0 0 0 0 0 0 2.9585 4.1743 -1.4264 H 0 0 0 0 0 0 3.2001 3.1098 -2.8292 H 0 0 0 0 0 0 2.0531 4.4618 -2.9248 H 0 0 0 0 0 0 3.5501 1.7342 -0.2452 H 0 0 0 0 0 0 3.1751 -0.1716 1.2898 H 0 0 0 0 0 0 -4.7793 0.4342 -1.4179 H 0 0 0 0 0 0 -5.1626 1.8311 -0.4118 H 0 0 0 0 0 0 -3.0639 1.9457 -2.2498 H 0 0 0 0 0 0 -5.2695 -0.2864 0.9973 H 0 0 0 0 0 0 -0.6111 0.1181 2.7379 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 9 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 M END > ZINC03852659 > 12_R_20_8_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 47.6988 > 0.000110117 > 1 > 12_R_20_8_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 12_R_20_8_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > ZINC03852659-1653 $$$$ ZINC03853997 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.7536 2.3613 -1.2716 C 0 0 0 0 0 0 2.4728 2.8303 -0.8753 O 0 0 0 0 0 0 1.5010 1.8976 -0.5736 C 0 0 0 0 0 0 1.7346 0.5011 -0.5081 C 0 0 0 0 0 0 0.6972 -0.3983 -0.1811 C 0 0 0 0 0 0 -0.5940 0.1125 0.0754 C 0 0 0 0 0 0 -0.8369 1.4965 0.0159 C 0 0 0 0 0 0 0.2077 2.3906 -0.2981 C 0 0 0 0 0 0 -0.0105 3.7448 -0.3868 O 0 0 0 0 0 0 -0.5472 4.3819 0.7758 C 0 0 0 0 0 0 0.5867 4.8931 1.6738 C 0 0 0 0 0 0 0.3467 5.4451 2.7407 O 0 0 0 0 0 0 1.8354 4.7215 1.2558 N 0 0 0 0 0 0 0.9985 -1.8413 -0.1606 C 0 0 0 0 0 0 0.1642 -2.8662 -0.4307 C 0 0 0 0 0 0 0.5141 -4.2629 -0.3409 C 0 0 0 0 0 0 1.5720 -4.7886 -0.0053 O 0 0 0 0 0 0 -0.5981 -4.8938 -0.7163 N 0 0 0 0 0 0 -1.5925 -4.0645 -1.0394 C 0 0 0 0 0 0 -2.7099 -4.3820 -1.4254 O 0 0 0 0 0 0 -1.1411 -2.8248 -0.8705 N 0 0 0 0 0 0 3.6897 1.7171 -2.1497 H 0 0 0 0 0 0 4.3830 3.2118 -1.5333 H 0 0 0 0 0 0 4.2486 1.8228 -0.4623 H 0 0 0 0 0 0 2.7135 0.0948 -0.7104 H 0 0 0 0 0 0 -1.4087 -0.5426 0.3435 H 0 0 0 0 0 0 -1.8333 1.8680 0.2043 H 0 0 0 0 0 0 -1.1428 5.2368 0.4554 H 0 0 0 0 0 0 -1.2083 3.7410 1.3595 H 0 0 0 0 0 0 1.9801 4.2262 0.3806 H 0 0 0 0 0 0 2.5965 5.0517 1.8230 H 0 0 0 0 0 0 1.9992 -2.0968 0.1634 H 0 0 0 0 0 0 -0.6792 -5.8948 -0.7610 H 0 0 0 0 0 0 -1.6464 -1.9774 -1.0716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 M END > ZINC03853997 > -30.4998 > 9.9574e-05 > 1 > ZINC03853997-1654 $$$$ ZINC03854581 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.3913 -0.6528 0.0911 C 0 0 0 0 0 0 -0.9681 -1.0908 -0.2371 C 0 0 0 0 0 0 -0.0356 -0.2358 -0.7591 C 0 0 0 0 0 0 -0.1756 1.1685 -1.1418 C 0 0 0 0 0 0 -1.2891 1.8764 -1.4049 C 0 0 0 0 0 0 1.0796 1.6644 -1.3537 N 0 0 0 0 0 0 1.2194 2.3760 -2.0584 H 0 0 0 0 0 0 1.9737 0.6202 -1.2854 N 0 0 0 0 0 0 2.9537 0.7719 -1.4714 H 0 0 0 0 0 0 1.3871 -0.5420 -0.9761 C 0 0 0 0 0 0 2.0096 -1.5969 -0.9011 O 0 0 0 0 0 0 -0.7437 -2.5833 0.0615 C 0 0 0 0 0 0 -0.8409 -2.9127 1.5524 C 0 0 0 0 0 0 -1.8192 -3.6757 2.1286 C 0 0 0 0 0 0 -3.0289 -4.2763 1.5641 C 0 0 0 0 0 0 -3.7035 -3.9783 0.4387 C 0 0 0 0 0 0 -3.5063 -5.1694 2.4823 N 0 0 0 0 0 0 -4.5038 -5.3150 2.5606 H 0 0 0 0 0 0 -2.7657 -5.0463 3.6360 N 0 0 0 0 0 0 -2.9941 -5.5928 4.4527 H 0 0 0 0 0 0 -1.7691 -4.1622 3.5151 C 0 0 0 0 0 0 -1.0005 -3.8933 4.4347 O 0 0 0 0 0 0 0.3816 -2.3966 2.3096 C 0 0 0 0 0 0 -3.0300 -0.7219 -0.7893 H 0 0 0 0 0 0 -2.8325 -1.2644 0.8759 H 0 0 0 0 0 0 -2.4135 0.3616 0.4853 H 0 0 0 0 0 0 -2.2826 1.4657 -1.3373 H 0 0 0 0 0 0 -1.2242 2.9045 -1.7298 H 0 0 0 0 0 0 -1.4135 -3.1787 -0.5460 H 0 0 0 0 0 0 0.2231 -2.9483 -0.2667 H 0 0 0 0 0 0 -3.4099 -3.2105 -0.2548 H 0 0 0 0 0 0 -4.6182 -4.4990 0.1966 H 0 0 0 0 0 0 0.1246 -2.0235 3.3000 H 0 0 0 0 0 0 1.1228 -3.1893 2.4139 H 0 0 0 0 0 0 0.8580 -1.5662 1.7904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 12 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC03854581 > 81.8156 > 9.66697e-05 > 1 > ZINC03854581-1655 $$$$ ZINC03854582 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.3483 0.9434 0.1552 C 0 0 0 0 0 0 -0.5980 1.9370 1.2950 C 0 0 0 0 0 0 -1.7448 2.6698 1.4286 C 0 0 0 0 0 0 -2.1074 3.6654 2.4365 C 0 0 0 0 0 0 -1.3221 4.3426 3.2939 C 0 0 0 0 0 0 -3.4388 3.9340 2.2870 N 0 0 0 0 0 0 -3.7836 4.8652 2.4784 H 0 0 0 0 0 0 -3.8904 3.2797 1.1629 N 0 0 0 0 0 0 -4.8488 3.3783 0.8634 H 0 0 0 0 0 0 -2.9432 2.5299 0.5874 C 0 0 0 0 0 0 -3.1445 1.8689 -0.4274 O 0 0 0 0 0 0 0.5212 1.9700 2.3470 C 0 0 0 0 0 0 1.3895 0.7123 2.4193 C 0 0 0 0 0 0 2.6541 0.6181 1.9110 C 0 0 0 0 0 0 3.4211 1.5646 1.1042 C 0 0 0 0 0 0 2.9945 2.6172 0.3830 C 0 0 0 0 0 0 4.7108 1.1139 1.0628 N 0 0 0 0 0 0 5.2560 1.2614 0.2239 H 0 0 0 0 0 0 4.7573 -0.1240 1.6672 N 0 0 0 0 0 0 5.6214 -0.6435 1.7048 H 0 0 0 0 0 0 3.5750 -0.4957 2.1724 C 0 0 0 0 0 0 3.3997 -1.5634 2.7534 O 0 0 0 0 0 0 0.7114 -0.3790 3.2449 C 0 0 0 0 0 0 -0.6099 -0.0676 0.4681 H 0 0 0 0 0 0 0.6972 0.9433 -0.1475 H 0 0 0 0 0 0 -0.8972 1.1709 -0.7548 H 0 0 0 0 0 0 -0.2562 4.2041 3.3609 H 0 0 0 0 0 0 -1.7422 5.0889 3.9520 H 0 0 0 0 0 0 1.1316 2.8610 2.2307 H 0 0 0 0 0 0 0.0713 2.0676 3.3344 H 0 0 0 0 0 0 1.9614 2.9185 0.3272 H 0 0 0 0 0 0 3.6872 3.1959 -0.2100 H 0 0 0 0 0 0 0.9709 -1.3817 2.9093 H 0 0 0 0 0 0 0.9785 -0.2812 4.2972 H 0 0 0 0 0 0 -0.3737 -0.3082 3.1634 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 12 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC03854582 > 81.3994 > 0.000149321 > 1 > ZINC03854582-1656 $$$$ ZINC03854583 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.8437 3.8892 0.1844 C 0 0 0 0 0 0 1.3344 4.0931 0.1411 C 0 0 0 0 0 0 0.4538 3.0787 -0.1165 C 0 0 0 0 0 0 0.7167 1.6667 -0.3954 C 0 0 0 0 0 0 1.8700 1.0525 -0.7166 C 0 0 0 0 0 0 -0.4847 1.0156 -0.3886 N 0 0 0 0 0 0 -0.6297 0.2429 -1.0246 H 0 0 0 0 0 0 -1.4847 1.9505 -0.2503 N 0 0 0 0 0 0 -2.4537 1.6703 -0.2680 H 0 0 0 0 0 0 -1.0125 3.1943 -0.1097 C 0 0 0 0 0 0 -1.7476 4.1710 0.0013 O 0 0 0 0 0 0 0.9666 5.5637 0.3811 C 0 0 0 0 0 0 1.2015 5.9768 1.8418 C 0 0 0 0 0 0 2.1643 6.8418 2.2839 C 0 0 0 0 0 0 2.4800 7.2596 3.6483 C 0 0 0 0 0 0 2.1537 6.6775 4.8165 C 0 0 0 0 0 0 3.3352 8.3220 3.5649 N 0 0 0 0 0 0 4.0416 8.4445 4.2779 H 0 0 0 0 0 0 3.6951 8.4839 2.2455 N 0 0 0 0 0 0 4.3836 9.1732 1.9837 H 0 0 0 0 0 0 3.0799 7.6163 1.4331 C 0 0 0 0 0 0 3.3143 7.5541 0.2298 O 0 0 0 0 0 0 0.1981 5.3071 2.7726 C 0 0 0 0 0 0 3.2424 3.7837 -0.8245 H 0 0 0 0 0 0 3.3560 4.7340 0.6425 H 0 0 0 0 0 0 3.1040 3.0164 0.7819 H 0 0 0 0 0 0 1.8864 -0.0061 -0.9302 H 0 0 0 0 0 0 2.8154 1.5603 -0.7973 H 0 0 0 0 0 0 1.5285 6.1510 -0.3372 H 0 0 0 0 0 0 -0.0602 5.8057 0.1258 H 0 0 0 0 0 0 1.5592 5.7817 4.8851 H 0 0 0 0 0 0 2.5081 7.0828 5.7528 H 0 0 0 0 0 0 -0.7166 5.0468 2.2423 H 0 0 0 0 0 0 0.6128 4.3911 3.1930 H 0 0 0 0 0 0 -0.1169 5.9752 3.5722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 12 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC03854583 > 79.813 > 0.000102599 > 1 > ZINC03854583-1657 $$$$ ZINC03854584 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.3822 -2.3973 2.3089 C 0 0 0 0 0 0 -0.8404 -2.9132 1.5519 C 0 0 0 0 0 0 -1.8187 -3.6764 2.1280 C 0 0 0 0 0 0 -3.0286 -4.2767 1.5635 C 0 0 0 0 0 0 -3.7035 -3.9781 0.4385 C 0 0 0 0 0 0 -3.5058 -5.1701 2.4815 N 0 0 0 0 0 0 -4.5033 -5.3158 2.5600 H 0 0 0 0 0 0 -2.7648 -5.0476 3.6350 N 0 0 0 0 0 0 -2.9930 -5.5944 4.4515 H 0 0 0 0 0 0 -1.7682 -4.1635 3.5143 C 0 0 0 0 0 0 -0.9994 -3.8950 4.4338 O 0 0 0 0 0 0 -0.7439 -2.5831 0.0611 C 0 0 0 0 0 0 -0.9683 -1.0905 -0.2367 C 0 0 0 0 0 0 -0.0360 -0.2353 -0.7587 C 0 0 0 0 0 0 -0.1762 1.1692 -1.1408 C 0 0 0 0 0 0 -1.2898 1.8772 -1.4033 C 0 0 0 0 0 0 1.0790 1.6652 -1.3530 N 0 0 0 0 0 0 1.2185 2.3771 -2.0575 H 0 0 0 0 0 0 1.9731 0.6210 -1.2854 N 0 0 0 0 0 0 2.9530 0.7728 -1.4717 H 0 0 0 0 0 0 1.3866 -0.5414 -0.9763 C 0 0 0 0 0 0 2.0091 -1.5963 -0.9019 O 0 0 0 0 0 0 -2.3915 -0.6527 0.0921 C 0 0 0 0 0 0 0.1257 -2.0249 3.2997 H 0 0 0 0 0 0 1.1237 -3.1897 2.4122 H 0 0 0 0 0 0 0.8581 -1.5663 1.7901 H 0 0 0 0 0 0 -3.4102 -3.2100 -0.2548 H 0 0 0 0 0 0 -4.6183 -4.4987 0.1964 H 0 0 0 0 0 0 -1.4138 -3.1783 -0.5464 H 0 0 0 0 0 0 0.2228 -2.9479 -0.2676 H 0 0 0 0 0 0 -2.2833 1.4665 -1.3354 H 0 0 0 0 0 0 -1.2251 2.9054 -1.7278 H 0 0 0 0 0 0 -3.0304 -0.7213 -0.7881 H 0 0 0 0 0 0 -2.8324 -1.2645 0.8768 H 0 0 0 0 0 0 -2.4135 0.3616 0.4868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 12 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC03854584 > 81.8164 > 0.000108781 > 1 > ZINC03854584-1658 $$$$ ZINC03855162 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.4587 4.7066 3.0076 C 0 0 0 0 0 0 -0.9345 3.3703 2.6418 N 0 0 0 0 0 0 -1.8496 2.7105 3.4951 C 0 0 0 0 0 0 -2.2704 1.4841 3.1354 C 0 0 0 0 0 0 -1.8463 0.7979 1.9316 C 0 0 0 0 0 0 -2.2836 -0.3262 1.6805 O 0 0 0 0 0 0 -0.9644 1.5087 1.1702 N 0 0 0 0 0 0 -0.4957 2.7705 1.4860 C 0 0 0 0 0 0 0.3028 3.3536 0.7472 O 0 0 0 0 0 0 -0.4679 0.9018 -0.0791 C 0 0 0 0 0 0 -3.1426 1.0595 4.1151 N 0 0 0 0 0 0 -3.6303 0.1756 4.1361 H 0 0 0 0 0 0 -3.2070 2.0501 5.0204 C 0 0 0 0 0 0 -2.4355 3.0974 4.7009 N 0 0 0 0 0 0 -4.2180 1.9184 6.4493 S 0 0 0 0 0 0 -3.8362 3.5351 7.2108 C 0 0 0 0 0 0 -4.5524 3.8133 8.5329 C 0 0 0 0 0 0 -4.2996 4.8388 9.1629 O 0 0 0 0 0 0 -5.4487 2.9148 8.9627 N 0 0 0 0 0 0 -6.1489 3.1143 10.1515 N 0 0 0 0 0 0 0.6264 4.7078 3.1184 H 0 0 0 0 0 0 -0.7199 5.4294 2.2335 H 0 0 0 0 0 0 -0.8859 5.0605 3.9461 H 0 0 0 0 0 0 -0.8643 -0.0931 -0.2875 H 0 0 0 0 0 0 0.6190 0.8097 -0.0496 H 0 0 0 0 0 0 -0.7245 1.5301 -0.9335 H 0 0 0 0 0 0 -2.7620 3.6030 7.3856 H 0 0 0 0 0 0 -4.0953 4.3307 6.5116 H 0 0 0 0 0 0 -5.6314 2.0872 8.4099 H 0 0 0 0 0 0 -5.6259 2.6942 10.9177 H 0 0 0 0 0 0 -6.1730 4.1196 10.3280 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03855162 > -27.8036 > 8.88147e-05 > 1 > ZINC03855162-1659 $$$$ ZINC03855162 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.6668 4.3792 3.7317 C 0 0 0 0 0 0 -1.0967 3.1054 3.1423 N 0 0 0 0 0 0 -2.1769 2.3906 3.7030 C 0 0 0 0 0 0 -2.5733 1.2231 3.1759 C 0 0 0 0 0 0 -1.8905 0.6549 1.9921 C 0 0 0 0 0 0 -2.2911 -0.4192 1.5480 O 0 0 0 0 0 0 -0.8608 1.4089 1.5092 N 0 0 0 0 0 0 -0.4428 2.6109 2.0427 C 0 0 0 0 0 0 0.4940 3.2393 1.5554 O 0 0 0 0 0 0 -0.1288 0.9135 0.3284 C 0 0 0 0 0 0 -3.6161 0.7382 3.9070 N 0 0 0 0 0 0 -4.1007 -0.1367 3.7334 H 0 0 0 0 0 0 -3.8656 1.6238 4.8888 C 0 0 0 0 0 0 -5.1185 1.4355 6.1196 S 0 0 0 0 0 0 -5.5797 3.0805 6.7651 C 0 0 0 0 0 0 -4.4388 3.8002 7.4860 C 0 0 0 0 0 0 -3.4877 4.2280 6.8240 O 0 0 0 0 0 0 -4.5013 3.9050 8.8188 N 0 0 0 0 0 0 -3.4658 4.5123 9.5278 N 0 0 0 0 0 0 0.3774 4.3224 4.0460 H 0 0 0 0 0 0 -0.7443 5.1854 2.9992 H 0 0 0 0 0 0 -1.2539 4.6710 4.6023 H 0 0 0 0 0 0 -0.4903 -0.0384 -0.0645 H 0 0 0 0 0 0 0.9278 0.7751 0.5649 H 0 0 0 0 0 0 -0.1903 1.6344 -0.4890 H 0 0 0 0 0 0 -5.9251 3.7048 5.9403 H 0 0 0 0 0 0 -6.4293 2.9629 7.4391 H 0 0 0 0 0 0 -5.2776 3.5232 9.3451 H 0 0 0 0 0 0 -2.7414 4.7991 8.8687 H 0 0 0 0 0 0 -3.8098 5.3483 9.9993 H 0 0 0 0 0 0 -2.9864 2.6389 4.7773 N 0 3 0 0 0 0 -2.9437 3.4273 5.4343 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC03855162 > -20.6611 > 0.000124714 > 1 > ZINC03855162-1660 $$$$ ZINC03855406 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.9827 10.0326 0.7442 C 0 0 0 0 0 0 -0.6286 9.5095 0.2907 C 0 0 0 0 0 0 0.3842 10.1940 0.4255 O 0 0 0 0 0 0 -0.5956 8.2878 -0.2455 N 0 0 0 0 0 0 0.6133 7.7107 -0.6149 N 0 0 0 0 0 0 0.7835 6.3940 -0.4356 C 0 0 0 0 0 0 2.0817 5.8876 -0.2483 C 0 0 0 0 0 0 2.2409 4.5062 -0.0327 C 0 0 0 0 0 0 1.0878 3.6831 -0.0195 C 0 0 0 0 0 0 -0.1741 4.2753 -0.2307 C 0 0 0 0 0 0 -0.3110 5.6101 -0.4351 N 0 0 0 0 0 0 -1.3212 3.4284 -0.2212 N 0 0 0 0 0 0 -1.2562 2.0970 0.0648 C 0 0 0 0 0 0 -2.2819 1.4136 0.1479 O 0 0 0 0 0 0 -0.0287 1.5301 0.2544 N 0 0 0 0 0 0 1.1472 2.2041 0.2071 C 0 0 0 0 0 0 2.2500 1.6660 0.3538 O 0 0 0 0 0 0 -0.0019 0.0770 0.5249 C 0 0 0 0 0 0 -2.6282 4.0555 -0.4879 C 0 0 0 0 0 0 3.5204 4.0366 0.1372 O 0 0 0 0 0 0 3.1670 6.6805 -0.2775 N 0 0 0 0 0 0 -2.4014 9.3878 1.5165 H 0 0 0 0 0 0 -1.8822 11.0375 1.1552 H 0 0 0 0 0 0 -2.6760 10.0748 -0.0956 H 0 0 0 0 0 0 -1.3877 7.6624 -0.3118 H 0 0 0 0 0 0 1.4371 8.2369 -0.3369 H 0 0 0 0 0 0 -0.5732 -0.1516 1.4263 H 0 0 0 0 0 0 -0.4567 -0.4710 -0.3021 H 0 0 0 0 0 0 0.9919 -0.3483 0.6713 H 0 0 0 0 0 0 -2.5747 4.6892 -1.3739 H 0 0 0 0 0 0 -3.4415 3.3513 -0.6684 H 0 0 0 0 0 0 -2.9163 4.6821 0.3564 H 0 0 0 0 0 0 3.5304 3.0955 0.2813 H 0 0 0 0 0 0 3.2459 7.2848 -1.0827 H 0 0 0 0 0 0 4.0067 6.1239 -0.1483 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 21 1 0 0 0 7 8 2 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03855406 > -78.3467 > 0.000100864 > 1 > ZINC03855406-1661 $$$$ ZINC03855428 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 1.4466 1.6671 0.0495 C 0 0 0 0 0 0 -0.0123 1.1893 -0.0171 C 0 0 2 0 0 0 -0.0387 0.0985 0.0030 H 0 0 0 0 0 0 -0.7636 1.7224 -1.2438 C 0 0 0 0 0 0 -1.9740 0.9898 -1.3850 O 0 0 0 0 0 0 -2.8200 1.3640 -2.4025 C 0 0 0 0 0 0 -4.1049 0.8407 -2.4884 C 0 0 0 0 0 0 -4.9209 1.2365 -3.5542 C 0 0 0 0 0 0 -6.1502 0.5991 -3.4529 N 0 0 0 0 0 0 -4.7013 -0.5148 -0.9393 H 0 0 0 0 0 0 -6.1358 -0.1511 -2.3880 N 0 0 0 0 0 0 -4.9200 -0.0228 -1.7940 N 0 0 0 0 0 0 -4.5195 2.0913 -4.4952 N 0 0 0 0 0 0 -3.2808 2.5246 -4.3042 C 0 0 0 0 0 0 -2.4052 2.2251 -3.3536 N 0 0 0 0 0 0 -2.8328 3.4009 -5.2380 N 0 0 0 0 0 0 -0.5897 1.6959 1.1633 O 0 0 0 0 0 0 1.9781 1.3117 1.3189 O 0 0 0 0 0 0 2.0376 1.2119 -0.7470 H 0 0 0 0 0 0 1.5069 2.7499 -0.0776 H 0 0 0 0 0 0 -0.9544 2.7933 -1.1494 H 0 0 0 0 0 0 -0.1525 1.5711 -2.1352 H 0 0 0 0 0 0 -1.8423 3.5657 -5.2796 H 0 0 0 0 0 0 -3.3805 3.4806 -6.0789 H 0 0 0 0 0 0 0.1090 1.5985 1.8054 H 0 0 0 0 0 0 2.8815 1.5931 1.3618 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 23 1 0 0 0 16 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 M END > ZINC03855428 > 2_R_17_4_1_3 > -136.834 > 7.70289e-05 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC03855428-1662 $$$$ ZINC03855460 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -1.0930 7.3563 -1.8444 C 0 0 0 0 0 0 -1.2374 7.5138 -0.3008 C 0 0 0 0 0 0 -2.4815 8.3834 0.0264 C 0 0 0 0 0 0 -2.4024 9.6995 -0.4999 O 0 0 0 0 0 0 0.0359 8.1854 0.3132 C 0 0 0 0 0 0 0.0925 8.0622 1.7279 O 0 0 0 0 0 0 -1.4964 6.1920 0.2911 N 0 0 0 0 0 0 -0.5891 5.2934 0.3055 C 0 0 0 0 0 0 -0.7851 3.9090 0.9099 C 0 0 1 0 0 0 0.5418 3.4099 1.5282 C 0 0 0 0 0 0 1.0740 4.0374 2.4422 O 0 0 0 0 0 0 1.1219 2.2883 1.0772 N 0 0 0 0 0 0 0.6556 1.4940 0.1029 C 0 0 0 0 0 0 1.2642 0.4893 -0.2406 O 0 0 0 0 0 0 -0.5004 1.8407 -0.4802 N 0 0 0 0 0 0 -1.2450 2.9151 -0.1816 C 0 0 0 0 0 0 -2.3072 3.0974 -0.7748 O 0 0 0 0 0 0 -2.0417 6.4224 -2.3303 O 0 0 0 0 0 0 -1.2069 8.3097 -2.3624 H 0 0 0 0 0 0 -0.1010 6.9854 -2.1029 H 0 0 0 0 0 0 -3.3832 7.9107 -0.3662 H 0 0 0 0 0 0 -2.6129 8.4505 1.1078 H 0 0 0 0 0 0 -3.2110 10.1462 -0.2961 H 0 0 0 0 0 0 0.9451 7.7463 -0.0979 H 0 0 0 0 0 0 0.0753 9.2422 0.0448 H 0 0 0 0 0 0 0.7952 8.6011 2.0578 H 0 0 0 0 0 0 -1.5430 3.9590 1.6919 H 0 0 0 0 0 0 0.4012 5.4601 -0.1285 H 0 0 0 0 0 0 1.9858 2.0107 1.5173 H 0 0 0 0 0 0 -0.8492 1.2309 -1.2040 H 0 0 0 0 0 0 -2.3161 5.9146 -1.5722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 8 28 1 0 0 0 8 9 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 18 31 1 0 0 0 M END > ZINC03855460 > -22.3114 > 0.000103774 > 1 > 9_ANR_8_10_16_27 > 9_ANR_8_10_16_27 > ZINC03855460-1663 $$$$ ZINC03855460 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -0.8543 7.7500 -1.5212 C 0 0 0 0 0 0 -1.5664 7.5348 -0.1518 C 0 0 0 0 0 0 -3.1124 7.4937 -0.3265 C 0 0 0 0 0 0 -3.6140 8.7560 -0.7230 O 0 0 0 0 0 0 -1.1730 8.6794 0.8284 C 0 0 0 0 0 0 -0.0020 8.3208 1.5693 O 0 0 0 0 0 0 -1.1659 5.0758 0.1347 C 0 0 0 0 0 0 -0.5185 3.9341 0.8833 C 0 0 1 0 0 0 1.0225 4.0357 0.8578 C 0 0 0 0 0 0 1.5451 5.1038 1.1756 O 0 0 0 0 0 0 1.7667 2.9754 0.5192 N 0 0 0 0 0 0 1.3010 1.7868 0.1020 C 0 0 0 0 0 0 2.0598 0.8708 -0.1738 O 0 0 0 0 0 0 -0.0291 1.6542 -0.0301 N 0 0 0 0 0 0 -0.9444 2.5915 0.2475 C 0 0 0 0 0 0 -2.1336 2.4056 -0.0020 O 0 0 0 0 0 0 -0.9767 6.6253 -2.3856 O 0 0 0 0 0 0 -1.2615 8.6301 -2.0235 H 0 0 0 0 0 0 0.2079 7.9507 -1.3678 H 0 0 0 0 0 0 -3.4025 6.7533 -1.0738 H 0 0 0 0 0 0 -3.5999 7.2105 0.6081 H 0 0 0 0 0 0 -4.5494 8.6982 -0.8804 H 0 0 0 0 0 0 -1.0206 9.6203 0.2950 H 0 0 0 0 0 0 -1.9745 8.8663 1.5463 H 0 0 0 0 0 0 0.2988 9.0821 2.0588 H 0 0 0 0 0 0 -0.8545 3.9458 1.9207 H 0 0 0 0 0 0 -1.7450 4.8586 -0.7606 H 0 0 0 0 0 0 2.7717 3.0675 0.5731 H 0 0 0 0 0 0 -0.3568 0.7680 -0.3892 H 0 0 0 0 0 0 -0.6639 6.8750 -3.2493 H 0 0 0 0 0 0 -1.0583 6.3153 0.5074 N 0 3 0 0 0 0 -0.3594 6.6120 1.2085 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 27 1 0 0 0 7 8 1 0 0 0 7 31 2 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 17 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC03855460 > -31.7242 > 0.000105576 > 1 > 8_ANR_7_9_15_26 > 8_ANR_7_9_15_26 > ZINC03855460-1664 $$$$ ZINC03855465 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -2.9239 2.2468 3.3454 C 0 0 0 0 0 0 -3.6208 1.3624 1.9108 S 0 0 0 0 0 0 -4.4092 2.2842 1.0853 O 0 0 0 0 0 0 -4.1921 0.0932 2.3798 O 0 0 0 0 0 0 -2.2607 0.8922 0.9619 N 0 0 0 0 0 0 -1.1164 1.5483 0.6847 C 0 0 0 0 0 0 -1.0239 2.9519 0.7564 C 0 0 0 0 0 0 0.2076 3.6005 0.5361 C 0 0 0 0 0 0 1.3452 2.8411 0.1968 C 0 0 0 0 0 0 1.2508 1.4454 0.0319 C 0 0 0 0 0 0 0.0210 0.8046 0.2998 C 0 0 0 0 0 0 2.3015 0.6998 -0.3637 N 0 0 0 0 0 0 3.7223 1.1383 -1.2358 S 0 0 0 0 0 0 4.6162 1.7970 -0.2767 O 0 0 0 0 0 0 4.1263 -0.0989 -1.9166 O 0 0 0 0 0 0 3.1643 2.3340 -2.4946 C 0 0 0 0 0 0 0.3070 5.0901 0.6620 C 0 0 0 0 0 0 1.3498 5.6517 0.2612 O 0 0 0 0 0 0 -2.5070 3.2026 3.0304 H 0 0 0 0 0 0 -3.7270 2.4358 4.0524 H 0 0 0 0 0 0 -2.1509 1.6386 3.8064 H 0 0 0 0 0 0 -2.3075 -0.0698 0.6737 H 0 0 0 0 0 0 -1.8876 3.5622 0.9780 H 0 0 0 0 0 0 2.2842 3.3605 0.0706 H 0 0 0 0 0 0 -0.0506 -0.2684 0.2091 H 0 0 0 0 0 0 2.2178 -0.2945 -0.2408 H 0 0 0 0 0 0 2.8736 3.2703 -2.0197 H 0 0 0 0 0 0 3.9931 2.5309 -3.1690 H 0 0 0 0 0 0 2.3229 1.9188 -3.0421 H 0 0 0 0 0 0 -0.6570 5.7095 1.1626 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03855465 > -120.51 > 6.88309e-05 > 1 > ZINC03855465-1665 $$$$ ZINC03856019 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -7.3428 -0.3907 0.2953 C 0 0 0 0 0 0 -6.0991 -1.1515 0.0832 N 0 0 0 0 0 0 -4.8584 -0.4614 0.0215 C 0 0 0 0 0 0 -3.6787 -1.1992 -0.1227 C 0 0 0 0 0 0 -2.4350 -0.5355 -0.1800 C 0 0 0 0 0 0 -2.3807 0.8766 -0.0810 C 0 0 0 0 0 0 -3.6133 1.5880 0.0268 C 0 0 0 0 0 0 -3.6967 2.9303 0.0771 N 0 0 0 0 0 0 -1.0506 1.5882 -0.1570 C 0 0 0 0 0 0 -0.9923 2.7245 -0.6281 O 0 0 0 0 0 0 0.0175 0.9724 0.3761 N 0 0 0 0 0 0 1.2552 1.6129 0.3890 N 0 0 0 0 0 0 -3.7770 -2.6885 -0.2180 C 0 0 0 0 0 0 -2.7308 -3.3350 -0.2971 O 0 0 0 0 0 0 -5.0255 -3.2236 -0.2259 N 0 0 0 0 0 0 -6.1846 -2.5051 -0.1032 C 0 0 0 0 0 0 -7.2833 -3.0576 -0.1569 O 0 0 0 0 0 0 -5.1630 -4.6866 -0.3753 C 0 0 0 0 0 0 -7.7587 -0.0751 -0.6625 H 0 0 0 0 0 0 -8.1111 -0.9721 0.8102 H 0 0 0 0 0 0 -7.1899 0.4925 0.9142 H 0 0 0 0 0 0 -1.5344 -1.1206 -0.3103 H 0 0 0 0 0 0 -4.5595 3.4452 -0.0174 H 0 0 0 0 0 0 -2.8547 3.4676 -0.1280 H 0 0 0 0 0 0 -0.0380 0.0773 0.8420 H 0 0 0 0 0 0 1.8626 1.2178 -0.3284 H 0 0 0 0 0 0 1.1163 2.5999 0.1641 H 0 0 0 0 0 0 -5.6974 -5.1087 0.4779 H 0 0 0 0 0 0 -5.7372 -4.9252 -1.2725 H 0 0 0 0 0 0 -4.2211 -5.2319 -0.4533 H 0 0 0 0 0 0 -4.7789 0.8941 0.0835 N 0 3 0 0 0 0 -5.6610 1.4008 0.1748 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 2 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC03856019 > 31.1092 > 6.95292e-05 > 1 > ZINC03856019-1666 $$$$ ZINC03857067 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 4.2204 -0.1650 -7.0163 C 0 0 0 0 0 0 5.1876 -0.0869 -5.9908 C 0 0 0 0 0 0 4.7979 0.1681 -4.6576 C 0 0 0 0 0 0 3.4379 0.3492 -4.3329 C 0 0 0 0 0 0 2.4794 0.2663 -5.3861 C 0 0 0 0 0 0 2.8544 0.0123 -6.7166 C 0 0 0 0 0 0 1.2771 0.4847 -4.7445 N 0 0 0 0 0 0 0.3245 0.5211 -5.0809 H 0 0 0 0 0 0 1.5420 0.6735 -3.4421 C 0 0 0 0 0 0 2.8319 0.5998 -3.1117 N 0 0 0 0 0 0 0.4069 0.9613 -2.4985 C 0 0 2 0 0 0 0.4307 2.0148 -2.2207 H 0 0 0 0 0 0 0.4176 0.0313 -1.2473 C 0 0 1 0 0 0 1.1245 -0.7835 -1.4176 H 0 0 0 0 0 0 0.7427 0.7193 0.1024 C 0 0 2 0 0 0 -0.0041 1.4878 0.3137 H 0 0 0 0 0 0 2.1547 1.3522 0.2014 C 0 0 2 0 0 0 2.9112 0.6826 -0.2126 H 0 0 0 0 0 0 2.5611 1.7778 1.6253 C 0 0 0 0 0 0 3.7602 2.5392 1.5500 O 0 0 0 0 0 0 2.1855 2.5693 -0.5003 O 0 0 0 0 0 0 0.5993 -0.3049 1.0830 O 0 0 0 0 0 0 -0.8637 -0.5742 -1.0401 O 0 0 0 0 0 0 -0.8392 0.7209 -3.1328 O 0 0 0 0 0 0 4.5297 -0.3598 -8.0346 H 0 0 0 0 0 0 6.2340 -0.2217 -6.2279 H 0 0 0 0 0 0 5.5330 0.2316 -3.8714 H 0 0 0 0 0 0 2.1097 -0.0444 -7.4955 H 0 0 0 0 0 0 1.7757 2.3781 2.0889 H 0 0 0 0 0 0 2.7168 0.9053 2.2616 H 0 0 0 0 0 0 4.0122 2.7972 2.4259 H 0 0 0 0 0 0 2.9706 2.9945 -0.1609 H 0 0 0 0 0 0 1.2553 -0.9691 0.9179 H 0 0 0 0 0 0 -0.8852 -0.7552 -0.1025 H 0 0 0 0 0 0 -1.2500 0.1285 -2.4963 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC03857067 > 11_R_24_13_9_12 > 13_S_23_15_11_14 > 15_S_22_13_17_16 > 17_S_21_15_19_18 > 5.66379 > 0.000202696 > 1 > 11_R_24_13_9_12 > 13_S_23_15_11_14 > 15_S_22_13_17_16 > 17_S_21_15_19_18 > 11_R_24_13_9_12 > 13_S_23_15_11_14 > 15_S_22_13_17_16 > 17_S_21_15_19_18 > ZINC03857067-1667 $$$$ ZINC03857067 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.2941 -0.1790 -6.9800 C 0 0 0 0 0 0 5.2162 0.3751 -6.0661 C 0 0 0 0 0 0 4.8119 0.8155 -4.7865 C 0 0 0 0 0 0 3.4630 0.6729 -4.4775 C 0 0 0 0 0 0 2.5411 0.1184 -5.3914 C 0 0 0 0 0 0 2.9268 -0.3174 -6.6549 C 0 0 0 0 0 0 1.3039 0.1358 -4.7552 N 0 0 0 0 0 0 0.3926 -0.1527 -5.0987 H 0 0 0 0 0 0 1.4331 0.6605 -3.5082 C 0 0 0 0 0 0 0.2950 0.8506 -2.5535 C 0 0 2 0 0 0 0.2094 1.9084 -2.2986 H 0 0 0 0 0 0 0.4000 -0.0204 -1.2593 C 0 0 1 0 0 0 1.0874 -0.8544 -1.4163 H 0 0 0 0 0 0 0.7801 0.7440 0.0436 C 0 0 2 0 0 0 0.1937 1.6631 0.1113 H 0 0 0 0 0 0 2.2927 1.0599 0.1941 C 0 0 2 0 0 0 2.8800 0.1408 0.1345 H 0 0 0 0 0 0 2.6624 1.8107 1.4928 C 0 0 0 0 0 0 3.9394 2.4170 1.3163 O 0 0 0 0 0 0 2.7513 1.9420 -0.8060 O 0 0 0 0 0 0 0.3950 -0.0990 1.1255 O 0 0 0 0 0 0 -0.8759 -0.6025 -0.9910 O 0 0 0 0 0 0 -0.9023 0.4642 -3.1980 O 0 0 0 0 0 0 4.6457 -0.5031 -7.9525 H 0 0 0 0 0 0 6.2563 0.4646 -6.3569 H 0 0 0 0 0 0 5.5279 1.2409 -4.0966 H 0 0 0 0 0 0 2.2297 -0.7417 -7.3648 H 0 0 0 0 0 0 1.9328 2.5910 1.7192 H 0 0 0 0 0 0 2.6804 1.1260 2.3433 H 0 0 0 0 0 0 4.2396 2.7582 2.1518 H 0 0 0 0 0 0 3.4156 2.4312 -0.2975 H 0 0 0 0 0 0 0.2655 0.4207 1.9085 H 0 0 0 0 0 0 -0.8237 -0.8404 -0.0641 H 0 0 0 0 0 0 -1.3551 -0.0203 -2.4978 H 0 0 0 0 0 0 2.7358 0.9975 -3.3356 N 0 3 0 0 0 0 3.0549 1.4377 -2.4640 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03857067 > 10_R_23_12_9_11 > 12_S_22_14_10_13 > 14_S_21_12_16_15 > 16_S_20_14_18_17 > 21.6045 > 9.99957e-05 > 1 > 10_R_23_12_9_11 > 12_S_22_14_10_13 > 14_S_21_12_16_15 > 16_S_20_14_18_17 > 10_R_23_12_9_11 > 12_S_22_14_10_13 > 14_S_21_12_16_15 > 16_S_20_14_18_17 > ZINC03857067-1668 $$$$ ZINC03857147 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -2.1172 -2.7587 0.3526 C 0 0 0 0 0 0 -2.7735 -1.4584 0.7948 C 0 0 0 0 0 0 -3.9377 -1.4769 1.1887 O 0 0 0 0 0 0 -2.0043 -0.3607 0.6943 N 0 0 0 0 0 0 -2.2776 0.9861 0.9816 C 0 0 0 0 0 0 -1.4364 1.9525 0.5206 C 0 0 0 0 0 0 -1.6715 3.3835 0.7783 C 0 0 0 0 0 0 -2.8361 4.0166 0.2951 C 0 0 0 0 0 0 -3.0530 5.3893 0.5258 C 0 0 0 0 0 0 -2.1049 6.1589 1.2386 C 0 0 0 0 0 0 -0.9351 5.5218 1.7146 C 0 0 0 0 0 0 -0.7191 4.1483 1.4848 C 0 0 0 0 0 0 -2.3304 7.5992 1.4807 N 0 3 0 0 0 0 -1.4785 8.2191 2.1098 O 0 0 0 0 0 0 -3.3544 8.1088 1.0375 O 0 5 0 0 0 0 -0.3017 1.7845 -0.2785 N 0 0 0 0 0 0 0.0235 0.6156 -0.9944 N 0 0 0 0 0 0 1.1008 -0.1385 -0.7561 C 0 0 0 0 0 0 1.4128 -1.0910 -1.4434 O 0 0 0 0 0 0 1.7705 0.2059 0.3263 N 0 0 0 0 0 0 -3.4977 1.2775 1.8615 C 0 0 0 0 0 0 -4.6812 1.1730 1.1031 O 0 0 0 0 0 0 -1.7750 -2.6864 -0.6800 H 0 0 0 0 0 0 -1.2631 -2.9915 0.9886 H 0 0 0 0 0 0 -2.8254 -3.5853 0.4185 H 0 0 0 0 0 0 -1.1056 -0.4883 0.2543 H 0 0 0 0 0 0 -3.5769 3.4418 -0.2453 H 0 0 0 0 0 0 -3.9571 5.8509 0.1546 H 0 0 0 0 0 0 -0.1983 6.0905 2.2639 H 0 0 0 0 0 0 0.1777 3.6810 1.8651 H 0 0 0 0 0 0 0.1477 2.6314 -0.6067 H 0 0 0 0 0 0 -0.5276 0.4428 -1.8273 H 0 0 0 0 0 0 1.4331 0.9747 0.8791 H 0 0 0 0 0 0 2.5895 -0.3278 0.5671 H 0 0 0 0 0 0 -3.5393 0.5790 2.6987 H 0 0 0 0 0 0 -3.4451 2.2646 2.3197 H 0 0 0 0 0 0 -4.8128 0.2373 0.9629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC03857147 > -63.2228 > 6.23449e-05 > 1 > ZINC03857147-1669 $$$$ ZINC03857917 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.1275 -1.1681 4.2903 C 0 0 0 0 0 0 2.0327 -0.3998 4.8843 N 0 0 0 0 0 0 1.1423 0.3171 4.0403 C 0 0 0 0 0 0 0.1351 1.0240 4.6084 C 0 0 0 0 0 0 -0.0747 1.0602 6.0545 C 0 0 0 0 0 0 -1.0021 1.6654 6.5857 O 0 0 0 0 0 0 0.8365 0.3519 6.7472 N 0 0 0 0 0 0 0.7400 0.3497 7.7482 H 0 0 0 0 0 0 1.8724 -0.3695 6.2442 C 0 0 0 0 0 0 2.6218 -0.9689 7.0130 O 0 0 0 0 0 0 -0.5805 1.6351 3.5810 N 0 0 0 0 0 0 0.0526 1.2213 2.4585 C 0 0 0 0 0 0 1.1025 0.4246 2.6550 N 0 0 0 0 0 0 -0.3942 1.6084 1.2108 N 0 0 0 0 0 0 0.1017 1.3812 -0.1278 C 0 0 0 0 0 0 -1.0622 1.4851 -1.1174 C 0 0 0 0 0 0 -1.7557 2.6967 -0.8652 O 0 0 0 0 0 0 -1.7465 2.5042 3.6800 C 0 0 0 0 0 0 -3.0485 1.6940 3.7076 C 0 0 0 0 0 0 -4.1509 2.5746 3.6425 O 0 0 0 0 0 0 4.0892 -0.8006 4.6504 H 0 0 0 0 0 0 3.0442 -2.2214 4.5605 H 0 0 0 0 0 0 3.1370 -1.1058 3.2020 H 0 0 0 0 0 0 -1.1818 2.2464 1.1658 H 0 0 0 0 0 0 0.5806 0.4027 -0.1877 H 0 0 0 0 0 0 0.8639 2.1290 -0.3505 H 0 0 0 0 0 0 -0.6929 1.4666 -2.1440 H 0 0 0 0 0 0 -1.7450 0.6418 -0.9999 H 0 0 0 0 0 0 -2.4253 2.8087 -1.5250 H 0 0 0 0 0 0 -1.6601 3.1274 4.5701 H 0 0 0 0 0 0 -1.7469 3.1950 2.8363 H 0 0 0 0 0 0 -3.0923 1.0044 2.8631 H 0 0 0 0 0 0 -3.1065 1.0993 4.6207 H 0 0 0 0 0 0 -4.9485 2.0811 3.7674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03857917 > -51.015 > 6.32835e-05 > 1 > ZINC03857917-1670 $$$$ ZINC03857917 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.1475 -1.1472 4.2560 C 0 0 0 0 0 0 2.0724 -0.3517 4.8579 N 0 0 0 0 0 0 1.0946 0.2847 4.0478 C 0 0 0 0 0 0 0.1054 1.0213 4.5976 C 0 0 0 0 0 0 0.0252 1.1588 6.0824 C 0 0 0 0 0 0 -0.8676 1.7857 6.6389 O 0 0 0 0 0 0 1.0092 0.5228 6.7434 N 0 0 0 0 0 0 0.9922 0.5992 7.7489 H 0 0 0 0 0 0 2.0175 -0.2145 6.2183 C 0 0 0 0 0 0 2.8419 -0.7365 6.9568 O 0 0 0 0 0 0 -0.6773 1.5191 3.5866 N 0 0 0 0 0 0 -0.1631 1.0635 2.4265 C 0 0 0 0 0 0 -0.6560 1.3093 1.2176 N 0 0 0 0 0 0 -0.0024 1.1457 -0.0686 C 0 0 0 0 0 0 -0.9378 1.6859 -1.1594 C 0 0 0 0 0 0 -1.4300 2.9373 -0.7104 O 0 0 0 0 0 0 -1.8594 2.3952 3.6710 C 0 0 0 0 0 0 -3.1727 1.6028 3.7183 C 0 0 0 0 0 0 -4.2347 2.5231 3.6493 O 0 0 0 0 0 0 4.1227 -0.7272 4.5115 H 0 0 0 0 0 0 3.1239 -2.1716 4.6341 H 0 0 0 0 0 0 3.0874 -1.1986 3.1697 H 0 0 0 0 0 0 -1.3974 2.0028 1.0942 H 0 0 0 0 0 0 0.2395 0.0991 -0.2593 H 0 0 0 0 0 0 0.9313 1.7111 -0.0732 H 0 0 0 0 0 0 -0.4087 1.7989 -2.1077 H 0 0 0 0 0 0 -1.7758 1.0073 -1.3307 H 0 0 0 0 0 0 -1.9354 3.3389 -1.4062 H 0 0 0 0 0 0 -1.7654 3.0344 4.5497 H 0 0 0 0 0 0 -1.8514 3.0704 2.8130 H 0 0 0 0 0 0 -3.2483 0.9086 2.8798 H 0 0 0 0 0 0 -3.2467 1.0248 4.6409 H 0 0 0 0 0 0 -5.0610 2.0709 3.7524 H 0 0 0 0 0 0 0.9200 0.3106 2.6893 N 0 3 0 0 0 0 1.4854 -0.1458 1.9872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 34 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03857917 > -31.1927 > 0.000112099 > 1 > ZINC03857917-1671 $$$$ ZINC03858246 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 0.6352 -1.8135 0.3795 C 0 0 0 0 0 0 0.9923 -0.5439 0.1769 N 0 0 0 0 0 0 1.9339 -0.1830 0.1228 H 0 0 0 0 0 0 -0.1681 0.2171 0.1475 C 0 0 0 0 0 0 -1.2021 -0.6806 0.3295 C 0 0 0 0 0 0 -0.6774 -1.9768 0.4811 N 0 0 0 0 0 0 -2.6636 -0.3765 0.3431 C 0 0 0 0 0 0 -3.1677 0.6336 -0.1443 O 0 0 0 0 0 0 -3.3775 -1.3348 0.9356 N 0 0 0 0 0 0 -4.8256 -1.3482 1.0761 C 0 0 0 0 0 0 -5.4832 -1.8760 -0.2049 C 0 0 0 0 0 0 -5.2420 -3.2661 -0.2982 O 0 0 0 0 0 0 -0.0721 1.6773 -0.0026 C 0 0 0 0 0 0 -0.7465 2.4401 0.6816 O 0 0 0 0 0 0 0.8086 2.1012 -0.9136 N 0 0 0 0 0 0 1.1819 3.4926 -1.1180 C 0 0 0 0 0 0 2.2682 3.8938 -0.1121 C 0 0 0 0 0 0 3.4052 3.0696 -0.3067 O 0 0 0 0 0 0 1.3422 -2.6267 0.4653 H 0 0 0 0 0 0 -2.8495 -2.1553 1.2000 H 0 0 0 0 0 0 -5.1042 -1.9586 1.9357 H 0 0 0 0 0 0 -5.1793 -0.3367 1.2858 H 0 0 0 0 0 0 -6.5604 -1.7071 -0.1702 H 0 0 0 0 0 0 -5.1057 -1.3595 -1.0893 H 0 0 0 0 0 0 -5.5336 -3.5694 -1.1450 H 0 0 0 0 0 0 1.3175 1.4144 -1.4437 H 0 0 0 0 0 0 1.5431 3.6173 -2.1392 H 0 0 0 0 0 0 0.3087 4.1402 -1.0141 H 0 0 0 0 0 0 2.5467 4.9386 -0.2571 H 0 0 0 0 0 0 1.9054 3.7971 0.9131 H 0 0 0 0 0 0 4.0775 3.3410 0.3016 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03858246 > -33.6524 > 8.52011e-05 > 1 > ZINC03858246-1672 $$$$ ZINC03858246 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 0.6109 -1.9534 -0.0277 C 0 0 0 0 0 0 0.9751 -0.6749 0.1935 N 0 0 0 0 0 0 1.9109 -0.3426 0.4077 H 0 0 0 0 0 0 -0.1350 0.1250 0.1326 C 0 0 0 0 0 0 -1.2035 -0.6855 -0.1361 C 0 0 0 0 0 0 -2.6279 -0.2905 -0.3877 C 0 0 0 0 0 0 -2.9043 0.7299 -1.0064 O 0 0 0 0 0 0 -3.5414 -1.1354 0.0927 N 0 0 0 0 0 0 -4.9818 -0.9863 -0.0218 C 0 0 0 0 0 0 -5.6354 -2.3720 0.1311 C 0 0 0 0 0 0 -4.8238 -3.2201 0.9403 O 0 0 0 0 0 0 -0.1426 1.5974 0.4031 C 0 0 0 0 0 0 -1.0584 2.1197 1.0253 O 0 0 0 0 0 0 0.9123 2.2651 -0.0654 N 0 0 0 0 0 0 1.1421 3.6928 0.0717 C 0 0 0 0 0 0 2.6512 3.9653 -0.0644 C 0 0 0 0 0 0 3.2627 2.9824 -0.8964 O 0 0 0 0 0 0 1.2671 -2.8110 -0.0412 H 0 0 0 0 0 0 -3.2947 -1.9509 0.6387 H 0 0 0 0 0 0 -5.3147 -0.3249 0.7800 H 0 0 0 0 0 0 -5.2749 -0.5169 -0.9635 H 0 0 0 0 0 0 -6.6344 -2.2750 0.5607 H 0 0 0 0 0 0 -5.7570 -2.8408 -0.8472 H 0 0 0 0 0 0 -5.3493 -3.9669 1.2017 H 0 0 0 0 0 0 1.6372 1.8245 -0.6166 H 0 0 0 0 0 0 0.5968 4.1978 -0.7275 H 0 0 0 0 0 0 0.7575 4.0842 1.0161 H 0 0 0 0 0 0 2.8212 4.9660 -0.4665 H 0 0 0 0 0 0 3.1292 3.9340 0.9164 H 0 0 0 0 0 0 4.1218 3.3018 -1.1453 H 0 0 0 0 0 0 -0.7218 -1.9644 -0.2300 N 0 3 0 0 0 0 -1.2918 -2.7742 -0.4538 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 31 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC03858246 > -10.2274 > 0.000117808 > 1 > ZINC03858246-1673 $$$$ ZINC03858253 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -1.0334 1.8064 -5.2048 C 0 0 0 0 0 0 -1.5975 2.0558 -3.8020 C 0 0 0 0 0 0 -0.5684 1.7710 -2.6981 C 0 0 0 0 0 0 -1.1282 2.0187 -1.2930 C 0 0 0 0 0 0 0.1383 1.6550 -0.0238 S 0 0 0 0 0 0 0.4339 0.2164 -0.0940 O 0 0 0 0 0 0 1.2281 2.6276 -0.1993 O 0 0 0 0 0 0 -0.6932 2.0012 1.5358 C 0 0 0 0 0 0 -0.1005 2.8792 2.4624 C 0 0 0 0 0 0 -0.7765 3.1286 3.6702 C 0 0 0 0 0 0 -2.0096 2.4899 3.8872 C 0 0 0 0 0 0 -2.5268 1.6397 2.8918 C 0 0 0 0 0 0 -1.8881 1.3981 1.7274 N 0 0 0 0 0 0 -2.9144 2.7716 5.4007 S 0 0 0 0 0 0 -3.3105 4.1828 5.4694 O 0 0 0 0 0 0 -3.8932 1.6911 5.5666 O 0 0 0 0 0 0 -1.7431 2.5334 6.6080 N 0 0 0 0 0 0 -1.7826 2.0149 -5.9691 H 0 0 0 0 0 0 -0.1710 2.4439 -5.4033 H 0 0 0 0 0 0 -0.7174 0.7695 -5.3249 H 0 0 0 0 0 0 -2.4784 1.4295 -3.6544 H 0 0 0 0 0 0 -1.9371 3.0900 -3.7318 H 0 0 0 0 0 0 0.3162 2.3928 -2.8468 H 0 0 0 0 0 0 -0.2260 0.7371 -2.7695 H 0 0 0 0 0 0 -1.9780 1.3731 -1.0747 H 0 0 0 0 0 0 -1.4369 3.0519 -1.1509 H 0 0 0 0 0 0 0.8536 3.3352 2.2371 H 0 0 0 0 0 0 -0.3625 3.7931 4.4149 H 0 0 0 0 0 0 -3.4768 1.1435 3.0246 H 0 0 0 0 0 0 -2.0747 2.9818 7.4603 H 0 0 0 0 0 0 -1.6291 1.5334 6.7609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC03858253 > -49.6417 > 5.65917e-05 > 1 > ZINC03858253-1674 $$$$ ZINC03858259 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 0.5308 9.2644 1.2197 C 0 0 0 0 0 0 -0.1857 7.9050 1.2006 C 0 0 0 0 0 0 -0.6403 7.6969 2.5156 O 0 0 0 0 0 0 -1.7699 6.9684 2.7337 C 0 0 0 0 0 0 -2.2413 6.8162 3.8620 O 0 0 0 0 0 0 -2.4670 6.3514 1.5209 C 0 0 0 0 0 0 -1.9753 4.9326 1.2748 C 0 0 0 0 0 0 -2.1709 4.2667 0.2087 N 0 0 0 0 0 0 -1.5592 2.9464 0.0958 C 0 0 1 0 0 0 -1.7896 2.3422 0.9758 H 0 0 0 0 0 0 -2.1354 2.2301 -1.1413 C 0 0 0 0 0 0 -3.6408 1.8937 -1.0449 C 0 0 0 0 0 0 -4.1929 1.1740 -2.2787 C 0 0 0 0 0 0 -5.3601 0.8012 -2.3200 O 0 0 0 0 0 0 -3.3756 0.9551 -3.3026 N 0 0 0 0 0 0 -0.0105 3.0356 0.0211 C 0 0 0 0 0 0 0.5368 2.9302 -1.0982 O 0 0 0 0 0 0 -2.3224 7.2916 0.3179 C 0 0 0 0 0 0 -3.2574 7.4417 -0.4711 O 0 0 0 0 0 0 -1.1685 8.0056 0.2028 O 0 0 0 0 0 0 0.8415 6.8177 0.8153 C 0 0 0 0 0 0 1.3422 9.2525 1.9483 H 0 0 0 0 0 0 0.9451 9.4857 0.2353 H 0 0 0 0 0 0 -0.1719 10.0535 1.4893 H 0 0 0 0 0 0 -1.4099 4.5077 2.1107 H 0 0 0 0 0 0 -3.5292 6.2894 1.7532 H 0 0 0 0 0 0 -1.9450 2.8543 -2.0163 H 0 0 0 0 0 0 -1.5707 1.3080 -1.2919 H 0 0 0 0 0 0 -3.8257 1.2702 -0.1704 H 0 0 0 0 0 0 -4.2172 2.8081 -0.9027 H 0 0 0 0 0 0 -2.4218 1.2840 -3.2339 H 0 0 0 0 0 0 -3.7262 0.4870 -4.1190 H 0 0 0 0 0 0 0.4017 5.8310 0.7340 H 0 0 0 0 0 0 1.2883 7.0489 -0.1520 H 0 0 0 0 0 0 1.6364 6.7659 1.5595 H 0 0 0 0 0 0 0.5877 3.2573 1.0976 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 18 1 0 0 0 6 26 1 0 0 0 6 7 1 0 0 0 7 25 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC03858259 > 9_S_8_16_11_10 > -36.6988 > 6.74835e-05 > 1 > 9_S_8_16_11_10 > 9_S_8_16_11_10 > ZINC03858259-1675 $$$$ ZINC03858259 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -2.0773 7.7213 -0.9272 C 0 0 0 0 0 0 -0.5895 7.9556 -0.5529 C 0 0 0 0 0 0 -0.4016 7.7535 0.8277 O 0 0 0 0 0 0 -0.1720 6.4895 1.2788 C 0 0 0 0 0 0 0.0529 6.2427 2.4644 O 0 0 0 0 0 0 -0.2194 5.3761 0.2205 C 0 0 0 0 0 0 0.3555 4.0703 0.7245 C 0 0 0 0 0 0 -1.6294 2.6912 0.2017 C 0 0 1 0 0 0 -2.2488 3.4273 0.7148 H 0 0 0 0 0 0 -1.8533 2.6893 -1.3342 C 0 0 0 0 0 0 -3.2942 2.3774 -1.7848 C 0 0 0 0 0 0 -4.3242 3.2317 -1.0509 C 0 0 0 0 0 0 -4.5512 4.3865 -1.3970 O 0 0 0 0 0 0 -4.8920 2.6834 0.0133 N 0 0 0 0 0 0 -1.8360 1.3342 0.8847 C 0 0 0 0 0 0 -0.7907 0.8384 1.3868 O 0 0 0 0 0 0 0.4914 5.8897 -1.0430 C 0 0 0 0 0 0 1.2293 5.1627 -1.7095 O 0 0 0 0 0 0 0.2432 7.1840 -1.3849 O 0 0 0 0 0 0 -0.2272 9.4227 -0.8247 C 0 0 0 0 0 0 -2.7148 8.3784 -0.3335 H 0 0 0 0 0 0 -2.2348 7.9642 -1.9792 H 0 0 0 0 0 0 -2.4181 6.7011 -0.7719 H 0 0 0 0 0 0 1.3126 4.0584 1.2324 H 0 0 0 0 0 0 -1.2607 5.2060 -0.0329 H 0 0 0 0 0 0 -1.5685 3.6528 -1.7540 H 0 0 0 0 0 0 -1.1880 1.9565 -1.7929 H 0 0 0 0 0 0 -3.3965 2.5494 -2.8567 H 0 0 0 0 0 0 -3.5199 1.3208 -1.6289 H 0 0 0 0 0 0 -4.4591 1.8201 0.3812 H 0 0 0 0 0 0 -5.5831 3.1808 0.5456 H 0 0 0 0 0 0 0.8167 9.6070 -0.5674 H 0 0 0 0 0 0 -0.3724 9.6604 -1.8795 H 0 0 0 0 0 0 -0.8548 10.0857 -0.2273 H 0 0 0 0 0 0 -3.0004 0.9032 0.9606 O 0 5 0 0 0 0 -0.2562 2.9397 0.5709 N 0 3 0 0 0 0 -0.0579 2.0162 1.0689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 17 1 0 0 0 6 25 1 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 7 36 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 15 1 0 0 0 8 36 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 36 37 1 0 0 0 M CHG 2 35 -1 36 1 M END > ZINC03858259 > 8_S_36_15_10_9 > -116.254 > 0.000127297 > 1 > 8_S_36_15_10_9 > 8_S_36_15_10_9 > ZINC03858259-1676 $$$$ ZINC03858260 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -1.1448 -1.0245 0.0742 C 0 0 0 0 0 0 -0.0599 0.0607 0.0027 C 0 0 0 0 0 0 -0.5258 1.1306 0.7845 O 0 0 0 0 0 0 0.3785 2.0173 1.2906 C 0 0 0 0 0 0 0.0144 2.9671 1.9867 O 0 0 0 0 0 0 1.8493 1.7713 0.9019 C 0 0 0 0 0 0 2.8430 2.5901 1.7186 C 0 0 0 0 0 0 3.0645 3.8228 1.4830 N 0 0 0 0 0 0 4.1553 4.4798 2.2006 C 0 0 2 0 0 0 4.0954 4.2646 3.2698 H 0 0 0 0 0 0 4.0703 6.0176 1.9994 C 0 0 0 0 0 0 3.3632 6.8257 3.1199 C 0 0 0 0 0 0 1.8428 6.6764 3.2256 C 0 0 0 0 0 0 1.1935 7.3977 3.9762 O 0 0 0 0 0 0 1.2492 5.7604 2.4790 N 0 0 0 0 0 0 5.5441 3.9556 1.7442 C 0 0 0 0 0 0 5.6400 3.4492 0.6029 O 0 0 0 0 0 0 2.1148 0.2539 0.9578 C 0 0 0 0 0 0 3.1517 -0.2342 1.4065 O 0 0 0 0 0 0 1.1236 -0.5402 0.4600 O 0 0 0 0 0 0 0.1083 0.5124 -1.4717 C 0 0 0 0 0 0 -2.0956 -0.6339 -0.2902 H 0 0 0 0 0 0 -0.8597 -1.8847 -0.5327 H 0 0 0 0 0 0 -1.2748 -1.3535 1.1060 H 0 0 0 0 0 0 3.3833 2.0439 2.4981 H 0 0 0 0 0 0 1.9941 2.0985 -0.1237 H 0 0 0 0 0 0 5.0855 6.4148 1.9400 H 0 0 0 0 0 0 3.6362 6.2491 1.0262 H 0 0 0 0 0 0 3.8005 6.5691 4.0851 H 0 0 0 0 0 0 3.5697 7.8853 2.9701 H 0 0 0 0 0 0 1.8620 5.1219 1.9633 H 0 0 0 0 0 0 0.2656 5.5783 2.5663 H 0 0 0 0 0 0 0.8638 1.2823 -1.6024 H 0 0 0 0 0 0 0.3931 -0.3415 -2.0877 H 0 0 0 0 0 0 -0.8374 0.9048 -1.8471 H 0 0 0 0 0 0 6.4754 4.0665 2.5680 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 18 1 0 0 0 6 26 1 0 0 0 6 7 1 0 0 0 7 25 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC03858260 > 9_R_8_16_11_10 > -34.3039 > 8.99246e-05 > 1 > 9_R_8_16_11_10 > 9_R_8_16_11_10 > ZINC03858260-1677 $$$$ ZINC03858260 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -1.6825 -0.1638 -1.5347 C 0 0 0 0 0 0 -0.4381 0.6507 -1.1530 C 0 0 0 0 0 0 -0.8425 1.9979 -1.1244 O 0 0 0 0 0 0 -0.1205 2.8837 -0.3834 C 0 0 0 0 0 0 -0.4327 4.0711 -0.2937 O 0 0 0 0 0 0 1.1240 2.3197 0.3243 C 0 0 0 0 0 0 1.6546 3.2396 1.3938 C 0 0 0 0 0 0 3.8152 4.1527 2.1262 C 0 0 2 0 0 0 3.7587 3.4434 2.9533 H 0 0 0 0 0 0 3.8839 5.6186 2.5930 C 0 0 0 0 0 0 2.9710 5.9099 3.7981 C 0 0 0 0 0 0 2.7986 7.4088 4.0285 C 0 0 0 0 0 0 2.2390 8.1069 3.1938 O 0 0 0 0 0 0 3.2517 7.9241 5.1634 N 0 0 0 0 0 0 4.9730 3.7607 1.1917 C 0 0 0 0 0 0 4.6187 3.4332 0.0195 O 0 0 0 0 0 0 0.7650 0.9312 0.8835 C 0 0 0 0 0 0 1.1458 0.5647 1.9963 O 0 0 0 0 0 0 0.0062 0.1374 0.0790 O 0 0 0 0 0 0 0.6551 0.4490 -2.2345 C 0 0 0 0 0 0 -2.0708 0.1655 -2.4996 H 0 0 0 0 0 0 -1.4369 -1.2247 -1.5999 H 0 0 0 0 0 0 -2.4628 -0.0334 -0.7836 H 0 0 0 0 0 0 1.1504 3.3387 2.3464 H 0 0 0 0 0 0 1.9136 2.2030 -0.4150 H 0 0 0 0 0 0 4.9116 5.8568 2.8758 H 0 0 0 0 0 0 3.6530 6.2824 1.7572 H 0 0 0 0 0 0 1.9762 5.5027 3.6197 H 0 0 0 0 0 0 3.3559 5.4182 4.6922 H 0 0 0 0 0 0 3.7437 7.3548 5.8324 H 0 0 0 0 0 0 3.1433 8.9171 5.2985 H 0 0 0 0 0 0 1.5739 0.9936 -2.0347 H 0 0 0 0 0 0 0.9058 -0.6103 -2.3111 H 0 0 0 0 0 0 0.2775 0.7753 -3.2049 H 0 0 0 0 0 0 6.1176 3.7377 1.6591 O 0 5 0 0 0 0 2.7423 3.9072 1.1951 N 0 3 0 0 0 0 3.4294 3.6667 0.3880 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 17 1 0 0 0 6 25 1 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 7 36 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 15 1 0 0 0 8 36 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 36 37 1 0 0 0 M CHG 2 35 -1 36 1 M END > ZINC03858260 > 8_R_36_15_10_9 > -101.702 > 0.000101033 > 1 > 8_R_36_15_10_9 > 8_R_36_15_10_9 > ZINC03858260-1678 $$$$ ZINC03859392 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.0451 -6.6914 -1.2843 C 0 0 0 0 0 0 -1.1909 -5.2929 -1.6902 N 0 0 0 0 0 0 -1.2760 -4.2812 -0.6968 C 0 0 0 0 0 0 -1.4114 -2.9941 -1.0890 C 0 0 0 0 0 0 -1.4603 -2.6074 -2.4987 C 0 0 0 0 0 0 -1.5587 -1.4425 -2.8730 O 0 0 0 0 0 0 -1.3764 -3.6514 -3.3442 N 0 0 0 0 0 0 -1.4091 -3.4399 -4.3272 H 0 0 0 0 0 0 -1.2464 -4.9645 -3.0193 C 0 0 0 0 0 0 -1.1808 -5.8062 -3.9125 O 0 0 0 0 0 0 -1.4760 -2.2135 0.0633 N 0 0 0 0 0 0 -1.3526 -3.0985 1.0839 C 0 0 0 0 0 0 -1.2331 -4.3700 0.6878 N 0 0 0 0 0 0 -1.3411 -2.5918 2.7729 S 0 0 0 0 0 0 -1.1013 -4.2201 3.5661 C 0 0 0 0 0 0 -1.0321 -4.1708 5.0918 C 0 0 0 0 0 0 -0.8283 -5.1863 5.7438 O 0 0 0 0 0 0 -1.1996 -2.9975 5.6914 N 0 0 0 0 0 0 -1.6266 -0.7670 0.1631 C 0 0 0 0 0 0 -0.2706 -0.0536 0.1384 C 0 0 0 0 0 0 -0.4877 1.3331 0.3317 O 0 0 0 0 0 0 0.7134 2.0849 0.2906 C 0 0 0 0 0 0 -1.8781 -7.2862 -1.6615 H 0 0 0 0 0 0 -0.1218 -7.1103 -1.6865 H 0 0 0 0 0 0 -1.0178 -6.8118 -0.2012 H 0 0 0 0 0 0 -1.9178 -4.8848 3.2818 H 0 0 0 0 0 0 -0.1794 -4.6700 3.1957 H 0 0 0 0 0 0 -1.3628 -2.1825 5.1189 H 0 0 0 0 0 0 -1.1570 -2.9542 6.6962 H 0 0 0 0 0 0 -2.1600 -0.5240 1.0821 H 0 0 0 0 0 0 -2.2612 -0.4091 -0.6471 H 0 0 0 0 0 0 0.2288 -0.2300 -0.8159 H 0 0 0 0 0 0 0.3755 -0.4408 0.9282 H 0 0 0 0 0 0 1.4054 1.7685 1.0722 H 0 0 0 0 0 0 1.2083 1.9865 -0.6766 H 0 0 0 0 0 0 0.4904 3.1404 0.4469 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03859392 > -71.7399 > 5.3668e-05 > 1 > ZINC03859392-1679 $$$$ ZINC03859392 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.3930 -6.2506 -1.0275 C 0 0 0 0 0 0 -2.1095 -4.8825 -1.4745 N 0 0 0 0 0 0 -1.7628 -3.8734 -0.5398 C 0 0 0 0 0 0 -1.5055 -2.6100 -0.9348 C 0 0 0 0 0 0 -1.5713 -2.2658 -2.3871 C 0 0 0 0 0 0 -1.3258 -1.1424 -2.8086 O 0 0 0 0 0 0 -1.9135 -3.2993 -3.1782 N 0 0 0 0 0 0 -1.9730 -3.1047 -4.1659 H 0 0 0 0 0 0 -2.1845 -4.5740 -2.8050 C 0 0 0 0 0 0 -2.4826 -5.4078 -3.6496 O 0 0 0 0 0 0 -1.2160 -1.8600 0.1790 N 0 0 0 0 0 0 -1.2808 -2.6837 1.2490 C 0 0 0 0 0 0 -0.9877 -2.2334 2.9351 S 0 0 0 0 0 0 -0.4432 -3.7159 3.8408 C 0 0 0 0 0 0 -1.5287 -4.7876 3.9358 C 0 0 0 0 0 0 -1.8170 -5.4545 2.9435 O 0 0 0 0 0 0 -2.1742 -4.9383 5.0839 N 0 0 0 0 0 0 -0.8868 -0.4265 0.2676 C 0 0 0 0 0 0 0.6212 -0.1668 0.1710 C 0 0 0 0 0 0 0.8261 1.2238 0.3147 O 0 0 0 0 0 0 2.1913 1.5966 0.2199 C 0 0 0 0 0 0 -3.4089 -6.5407 -1.3036 H 0 0 0 0 0 0 -1.7099 -6.9582 -1.5018 H 0 0 0 0 0 0 -2.2986 -6.3784 0.0509 H 0 0 0 0 0 0 0.4339 -4.1356 3.3467 H 0 0 0 0 0 0 -0.1218 -3.4164 4.8392 H 0 0 0 0 0 0 -1.9497 -4.3686 5.8874 H 0 0 0 0 0 0 -2.8902 -5.6469 5.1562 H 0 0 0 0 0 0 -1.2797 -0.0288 1.2047 H 0 0 0 0 0 0 -1.4132 0.1062 -0.5252 H 0 0 0 0 0 0 1.0049 -0.5078 -0.7922 H 0 0 0 0 0 0 1.1551 -0.7051 0.9559 H 0 0 0 0 0 0 2.7874 1.1199 0.9993 H 0 0 0 0 0 0 2.6080 1.3305 -0.7525 H 0 0 0 0 0 0 2.2854 2.6762 0.3399 H 0 0 0 0 0 0 -1.6212 -3.9096 0.8175 N 0 3 0 0 0 0 -1.7644 -4.7041 1.4517 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 36 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03859392 > -69.2426 > 4.21172e-05 > 1 > ZINC03859392-1680 $$$$ ZINC03859394 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.0026 0.8488 -2.9799 C 0 0 0 0 0 0 -0.2575 1.6442 -2.6889 C 0 0 0 0 0 0 -0.6781 1.9664 -1.4430 C 0 0 0 0 0 0 -0.0209 1.6374 -0.1022 C 0 0 1 0 0 0 -0.1474 0.1799 0.2424 C 0 0 0 0 0 0 0.9519 -0.6837 0.4329 C 0 0 0 0 0 0 0.5332 -1.8866 0.7339 N 0 0 0 0 0 0 -0.8680 -1.7809 0.7476 O 0 0 0 0 0 0 -1.2687 -0.4686 0.4454 N 0 0 0 0 0 0 2.3787 -0.2544 0.3200 C 0 0 0 0 0 0 2.4898 1.2559 0.1358 C 0 0 0 0 0 0 1.4462 2.1011 -0.0521 C 0 0 0 0 0 0 1.5889 3.4723 -0.2072 N 0 0 0 0 0 0 2.8340 4.0725 0.0688 O 0 0 0 0 0 0 -0.7320 2.3169 0.9154 O 0 0 0 0 0 0 -0.9390 2.0077 -3.8426 N 0 0 0 0 0 0 -2.0844 2.8143 -3.7368 O 0 0 0 0 0 0 1.0026 -0.0909 -2.4282 H 0 0 0 0 0 0 1.0953 0.6017 -4.0381 H 0 0 0 0 0 0 1.8889 1.4197 -2.7022 H 0 0 0 0 0 0 -1.5910 2.5349 -1.3469 H 0 0 0 0 0 0 2.9292 -0.5373 1.2174 H 0 0 0 0 0 0 2.8628 -0.7497 -0.5217 H 0 0 0 0 0 0 3.4970 1.6456 0.1454 H 0 0 0 0 0 0 0.7875 4.0969 -0.2047 H 0 0 0 0 0 0 2.8591 4.2108 1.0064 H 0 0 0 0 0 0 -1.3661 1.6945 1.2496 H 0 0 0 0 0 0 -0.5900 1.8919 -4.7881 H 0 0 0 0 0 0 -2.8241 2.2227 -3.6972 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC03859394 > 4_S_15_5_12_3 > 25.5862 > 6.2044e-05 > 1 > 4_S_15_5_12_3 > 4_S_15_5_12_3 > ZINC03859394-1681 $$$$ ZINC03859593 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.7550 3.0549 1.3803 C 0 0 0 0 0 0 -4.3015 3.5480 1.4215 C 0 0 0 0 0 0 -3.4589 2.6838 2.3768 C 0 0 0 0 0 0 -3.7133 3.6355 -0.0039 C 0 0 0 0 0 0 -2.3359 4.1199 -0.0280 N 0 0 0 0 0 0 -1.8913 5.4389 0.0338 C 0 0 0 0 0 0 -2.6502 6.6848 0.1422 C 0 0 0 0 0 0 -3.8770 6.7243 0.1920 O 0 0 0 0 0 0 -1.8745 7.7840 0.1816 N 0 0 0 0 0 0 -2.3478 8.6682 0.2570 H 0 0 0 0 0 0 -0.5176 7.8352 0.1305 C 0 0 0 0 0 0 0.0490 8.9251 0.1784 O 0 0 0 0 0 0 0.1656 6.6523 0.0264 N 0 0 0 0 0 0 -0.5374 5.4188 -0.0226 C 0 0 0 0 0 0 -0.0643 4.1151 -0.1209 N 0 0 0 0 0 0 -1.1910 3.4008 -0.1169 C 0 0 0 0 0 0 -1.2161 2.0180 -0.1807 N 0 0 0 0 0 0 -0.0348 1.2904 -0.1025 N 0 0 0 0 0 0 -0.0139 -0.0399 -0.0138 C 0 0 0 0 0 0 1.0269 -0.6797 0.0724 O 0 0 0 0 0 0 1.6279 6.6518 -0.0323 C 0 0 0 0 0 0 -5.8249 2.0418 0.9831 H 0 0 0 0 0 0 -6.1988 3.0521 2.3766 H 0 0 0 0 0 0 -6.3714 3.7015 0.7542 H 0 0 0 0 0 0 -4.3194 4.5583 1.8339 H 0 0 0 0 0 0 -3.9093 2.6490 3.3695 H 0 0 0 0 0 0 -3.3728 1.6572 2.0204 H 0 0 0 0 0 0 -2.4515 3.0822 2.5025 H 0 0 0 0 0 0 -4.3212 4.2974 -0.6219 H 0 0 0 0 0 0 -3.7609 2.6634 -0.4945 H 0 0 0 0 0 0 -2.0922 1.5252 -0.0880 H 0 0 0 0 0 0 0.8091 1.8511 -0.0995 H 0 0 0 0 0 0 -1.0262 -0.4746 -0.0259 H 0 0 0 0 0 0 1.9754 7.2359 -0.8855 H 0 0 0 0 0 0 2.0449 7.0947 0.8730 H 0 0 0 0 0 0 2.0416 5.6481 -0.1299 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03859593 > -46.2128 > 6.3113e-05 > 1 > ZINC03859593-1682 $$$$ ZINC03859593 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -5.7860 2.9598 1.3146 C 0 0 0 0 0 0 -4.3420 3.4782 1.3446 C 0 0 0 0 0 0 -3.4552 2.5712 2.2165 C 0 0 0 0 0 0 -3.8048 3.6652 -0.0898 C 0 0 0 0 0 0 -2.4022 4.1222 -0.1279 N 0 0 0 0 0 0 -1.9193 5.3972 0.0356 C 0 0 0 0 0 0 -2.6069 6.6978 0.2946 C 0 0 0 0 0 0 -3.8245 6.7892 0.3932 O 0 0 0 0 0 0 -1.7700 7.7450 0.4065 N 0 0 0 0 0 0 -2.1971 8.6418 0.5824 H 0 0 0 0 0 0 -0.4183 7.7388 0.3106 C 0 0 0 0 0 0 0.2080 8.7823 0.4364 O 0 0 0 0 0 0 0.2033 6.5431 0.0723 N 0 0 0 0 0 0 -0.5738 5.3628 -0.0656 C 0 0 0 0 0 0 -1.3368 3.3190 -0.3312 C 0 0 0 0 0 0 -1.3768 1.9960 -0.5175 N 0 0 0 0 0 0 -0.2098 1.2278 -0.4200 N 0 0 0 0 0 0 0.2721 0.7935 0.7495 C 0 0 0 0 0 0 1.3329 0.1938 0.8171 O 0 0 0 0 0 0 1.6658 6.4988 -0.0334 C 0 0 0 0 0 0 -5.8513 1.9707 0.8596 H 0 0 0 0 0 0 -6.2013 2.8868 2.3208 H 0 0 0 0 0 0 -6.4351 3.6288 0.7477 H 0 0 0 0 0 0 -4.3700 4.4585 1.8235 H 0 0 0 0 0 0 -3.8860 2.4524 3.2120 H 0 0 0 0 0 0 -3.3570 1.5737 1.7873 H 0 0 0 0 0 0 -2.4560 2.9825 2.3556 H 0 0 0 0 0 0 -4.4124 4.3958 -0.6271 H 0 0 0 0 0 0 -3.8950 2.7378 -0.6572 H 0 0 0 0 0 0 -2.2563 1.4884 -0.4825 H 0 0 0 0 0 0 0.2248 0.9321 -1.2874 H 0 0 0 0 0 0 -0.3649 1.0731 1.6038 H 0 0 0 0 0 0 2.0109 7.1428 -0.8452 H 0 0 0 0 0 0 2.1274 6.8599 0.8882 H 0 0 0 0 0 0 2.0535 5.4985 -0.2225 H 0 0 0 0 0 0 -0.2140 4.0624 -0.2964 N 0 3 0 0 0 0 0.7202 3.6902 -0.4109 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 36 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03859593 > -24.7107 > 0.000136091 > 1 > ZINC03859593-1683 $$$$ ZINC03859809 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.1247 -1.1210 4.1693 C 0 0 0 0 0 0 2.0280 -0.3837 4.7986 N 0 0 0 0 0 0 1.1782 0.4264 3.9972 C 0 0 0 0 0 0 0.1632 1.1026 4.5921 C 0 0 0 0 0 0 -0.0645 1.0415 6.0392 C 0 0 0 0 0 0 -0.9184 1.6880 6.6404 O 0 0 0 0 0 0 0.7874 0.2205 6.6825 N 0 0 0 0 0 0 0.6535 0.1363 7.6740 H 0 0 0 0 0 0 1.8082 -0.4931 6.1443 C 0 0 0 0 0 0 2.5039 -1.2006 6.8738 O 0 0 0 0 0 0 -0.5291 1.7827 3.5858 N 0 0 0 0 0 0 0.1733 1.4873 2.4627 C 0 0 0 0 0 0 1.2145 0.6702 2.6308 N 0 0 0 0 0 0 -0.1995 2.0110 1.2423 N 0 0 0 0 0 0 0.0805 1.6080 -0.1168 C 0 0 0 0 0 0 -1.1509 0.9207 -0.7172 C 0 0 0 0 0 0 -2.1693 1.8806 -0.9071 O 0 0 0 0 0 0 -1.7117 2.6443 3.6963 C 0 0 0 0 0 0 -2.8620 2.2146 2.7864 C 0 0 0 0 0 0 -3.7532 1.4920 3.2719 O 0 0 0 0 0 0 4.0687 -0.9126 4.6740 H 0 0 0 0 0 0 2.9367 -2.1935 4.2248 H 0 0 0 0 0 0 3.2502 -0.8589 3.1186 H 0 0 0 0 0 0 -1.1558 2.4066 1.3123 H 0 0 0 0 0 0 0.9272 0.9208 -0.1118 H 0 0 0 0 0 0 0.3700 2.4766 -0.7084 H 0 0 0 0 0 0 -0.9014 0.4823 -1.6833 H 0 0 0 0 0 0 -1.5118 0.1149 -0.0753 H 0 0 0 0 0 0 -2.5021 2.1387 -0.0299 H 0 0 0 0 0 0 -2.0812 2.6665 4.7180 H 0 0 0 0 0 0 -1.4217 3.6632 3.4424 H 0 0 0 0 0 0 -2.7892 2.5795 1.5887 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03859809 > -83.7066 > 0.000119215 > 1 > ZINC03859809-1684 $$$$ ZINC03859809 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.0032 -1.1847 4.2359 C 0 0 0 0 0 0 1.9286 -0.3603 4.7948 N 0 0 0 0 0 0 1.2490 0.5861 3.9830 C 0 0 0 0 0 0 0.2634 1.3574 4.4861 C 0 0 0 0 0 0 -0.1426 1.2026 5.9149 C 0 0 0 0 0 0 -0.9633 1.9233 6.4740 O 0 0 0 0 0 0 0.5262 0.2321 6.5645 N 0 0 0 0 0 0 0.2474 0.0801 7.5192 H 0 0 0 0 0 0 1.5194 -0.5532 6.0854 C 0 0 0 0 0 0 2.0361 -1.3973 6.8098 O 0 0 0 0 0 0 -0.2856 2.0650 3.4511 N 0 0 0 0 0 0 0.3838 1.7390 2.3317 C 0 0 0 0 0 0 0.1215 2.1855 1.1058 N 0 0 0 0 0 0 0.0892 1.3519 -0.0848 C 0 0 0 0 0 0 -1.3658 0.9886 -0.4101 C 0 0 0 0 0 0 -2.1051 2.1906 -0.4332 O 0 0 0 0 0 0 -1.5677 2.7802 3.4179 C 0 0 0 0 0 0 -2.6087 1.7846 2.9144 C 0 0 0 0 0 0 -2.5234 0.6267 3.3842 O 0 0 0 0 0 0 3.8484 -1.2487 4.9246 H 0 0 0 0 0 0 2.6447 -2.1999 4.0566 H 0 0 0 0 0 0 3.3886 -0.7904 3.2962 H 0 0 0 0 0 0 -0.6990 2.7888 1.0164 H 0 0 0 0 0 0 0.6851 0.4471 0.0319 H 0 0 0 0 0 0 0.5187 1.9151 -0.9148 H 0 0 0 0 0 0 -1.4394 0.4905 -1.3776 H 0 0 0 0 0 0 -1.7929 0.3171 0.3382 H 0 0 0 0 0 0 -2.6637 2.1924 0.3696 H 0 0 0 0 0 0 -1.8355 3.1346 4.4116 H 0 0 0 0 0 0 -1.4930 3.6455 2.7583 H 0 0 0 0 0 0 -3.2564 2.1265 1.9063 O 0 5 0 0 0 0 1.3411 0.8505 2.6423 N 0 3 0 0 0 0 1.9529 0.4223 1.9656 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 32 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 32 33 1 0 0 0 M CHG 2 31 -1 32 1 M END > ZINC03859809 > -123.638 > 7.44591e-05 > 1 > ZINC03859809-1685 $$$$ ZINC03861863 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 5.4865 6.2798 -1.8754 C 0 0 0 0 0 0 4.4593 5.4204 -1.4368 C 0 0 0 0 0 0 3.3616 5.9328 -0.7067 C 0 0 0 0 0 0 3.3178 7.3124 -0.4171 C 0 0 0 0 0 0 4.3467 8.1689 -0.8584 C 0 0 0 0 0 0 5.4391 7.6619 -1.5943 C 0 0 0 0 0 0 6.5344 8.5781 -2.0714 C 0 0 0 0 0 0 7.4834 8.0891 -2.7249 O 0 0 0 0 0 0 2.3445 5.1546 -0.2804 N 0 0 0 0 0 0 2.2683 3.7245 -0.4506 C 0 0 2 0 0 0 2.4926 3.4990 -1.4954 H 0 0 0 0 0 0 0.8198 3.2881 -0.1077 C 0 0 1 0 0 0 0.1570 3.6793 -0.8817 H 0 0 0 0 0 0 0.7134 1.7560 -0.0780 C 0 0 1 0 0 0 0.7854 1.3657 -1.0950 H 0 0 0 0 0 0 1.8180 1.1494 0.7879 C 0 0 2 0 0 0 1.7049 1.4696 1.8261 H 0 0 0 0 0 0 3.1735 1.6417 0.2664 C 0 0 0 0 0 0 3.1872 3.0579 0.3675 O 0 0 0 0 0 0 1.7023 -0.2627 0.7253 O 0 0 0 0 0 0 -0.5208 1.3609 0.4968 O 0 0 0 0 0 0 0.3666 3.7997 1.1310 O 0 0 0 0 0 0 6.3258 5.8893 -2.4327 H 0 0 0 0 0 0 4.5427 4.3702 -1.6645 H 0 0 0 0 0 0 2.4938 7.7326 0.1385 H 0 0 0 0 0 0 4.3101 9.2266 -0.6403 H 0 0 0 0 0 0 1.7485 5.4977 0.4635 H 0 0 0 0 0 0 3.3514 1.3303 -0.7644 H 0 0 0 0 0 0 3.9863 1.2413 0.8726 H 0 0 0 0 0 0 2.3995 -0.6311 1.2488 H 0 0 0 0 0 0 -0.3974 0.4374 0.6878 H 0 0 0 0 0 0 -0.3388 3.2063 1.3661 H 0 0 0 0 0 0 6.4570 9.7977 -1.8012 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03861863 > 10_S_19_9_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_S_20_14_18_17 > 6.95427 > 9.97223e-05 > 1 > 10_S_19_9_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_S_20_14_18_17 > 10_S_19_9_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_S_20_14_18_17 > ZINC03861863-1686 $$$$ ZINC03861948 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 4.0126 -2.7772 -3.1940 C 0 0 0 0 0 0 3.1677 -2.1283 -2.2725 C 0 0 0 0 0 0 2.9605 -0.7364 -2.3360 C 0 0 0 0 0 0 3.6155 0.0014 -3.3532 C 0 0 0 0 0 0 4.4601 -0.6480 -4.2756 C 0 0 0 0 0 0 4.6702 -2.0442 -4.2074 C 0 0 0 0 0 0 5.5566 -2.7224 -5.1761 N 0 3 0 0 0 0 5.7019 -3.9366 -5.0766 O 0 0 0 0 0 0 6.1078 -2.0386 -6.0330 O 0 5 0 0 0 0 2.1165 -0.1940 -1.3898 O 0 0 0 0 0 0 1.9998 1.1934 -1.3089 C 0 0 2 0 0 0 3.0019 1.6244 -1.2355 H 0 0 0 0 0 0 1.1976 1.5053 -0.0267 C 0 0 1 0 0 0 1.7367 1.0896 0.8259 H 0 0 0 0 0 0 1.1077 3.0379 0.0940 C 0 0 1 0 0 0 2.1155 3.4507 0.1674 H 0 0 0 0 0 0 0.4129 3.6132 -1.1416 C 0 0 2 0 0 0 -0.6173 3.2547 -1.1972 H 0 0 0 0 0 0 1.1903 3.1601 -2.3932 C 0 0 0 0 0 0 1.3229 1.7385 -2.4114 O 0 0 0 0 0 0 0.4090 5.0259 -1.0226 O 0 0 0 0 0 0 0.4011 3.4611 1.2403 O 0 0 0 0 0 0 -0.0842 0.9048 -0.0994 O 0 0 0 0 0 0 4.1539 -3.8461 -3.1214 H 0 0 0 0 0 0 2.6719 -2.7062 -1.5057 H 0 0 0 0 0 0 3.4775 1.0667 -3.4584 H 0 0 0 0 0 0 4.9469 -0.0675 -5.0461 H 0 0 0 0 0 0 0.6699 3.4758 -3.2977 H 0 0 0 0 0 0 2.1814 3.6163 -2.4222 H 0 0 0 0 0 0 -0.1359 5.3792 -1.7111 H 0 0 0 0 0 0 0.1231 4.3456 1.0373 H 0 0 0 0 0 0 0.0351 0.0815 -0.5517 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC03861948 > 11_R_10_20_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > 44.6448 > 0.000107486 > 1 > 11_R_10_20_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > 11_R_10_20_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > ZINC03861948-1687 $$$$ ZINC03861950 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.2289 8.0440 2.7003 C 0 0 0 0 0 0 -0.6143 6.8577 3.1468 C 0 0 0 0 0 0 -0.9855 5.6068 2.6161 C 0 0 0 0 0 0 -1.9869 5.5642 1.6143 C 0 0 0 0 0 0 -2.6007 6.7512 1.1671 C 0 0 0 0 0 0 -2.2311 8.0051 1.7047 C 0 0 0 0 0 0 -2.8770 9.2485 1.2346 N 0 3 0 0 0 0 -2.5130 10.3117 1.7271 O 0 0 0 0 0 0 -3.7497 9.1592 0.3769 O 0 5 0 0 0 0 -0.3279 4.5025 3.1151 O 0 0 0 0 0 0 -0.7955 3.2356 2.7633 C 0 0 2 0 0 0 -1.8622 3.1449 2.9870 H 0 0 0 0 0 0 0.0097 2.1949 3.5359 C 0 0 1 0 0 0 -0.3824 2.0858 4.5483 H 0 0 0 0 0 0 -0.1716 0.9428 2.6706 C 0 0 1 0 0 0 -0.8983 0.2568 3.1082 H 0 0 0 0 0 0 -0.7066 1.4873 1.3248 C 0 0 1 0 0 0 -1.7711 1.2520 1.2637 H 0 0 0 0 0 0 -0.5652 2.9008 1.4390 O 0 0 0 0 0 0 0.0094 0.9883 0.0583 C 0 0 0 0 0 0 -0.7984 1.2385 -1.0784 O 0 0 0 0 0 0 1.0880 0.3060 2.5939 O 0 0 0 0 0 0 1.3867 2.5658 3.5734 O 0 0 0 0 0 0 -0.9258 8.9902 3.1254 H 0 0 0 0 0 0 0.1516 6.9088 3.9074 H 0 0 0 0 0 0 -2.2939 4.6347 1.1580 H 0 0 0 0 0 0 -3.3584 6.6962 0.3985 H 0 0 0 0 0 0 0.1766 -0.0881 0.1199 H 0 0 0 0 0 0 0.9865 1.4620 -0.0460 H 0 0 0 0 0 0 -0.3019 1.0205 -1.8528 H 0 0 0 0 0 0 1.6739 0.9896 2.9293 H 0 0 0 0 0 0 1.4017 3.4811 3.3118 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC03861950 > 11_R_10_19_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > 49.2175 > 8.10035e-05 > 1 > 11_R_10_19_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > 11_R_10_19_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > ZINC03861950-1688 $$$$ ZINC03861996 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 5.1307 -1.4691 1.5489 C 0 0 0 0 0 0 4.1430 -0.3508 1.2121 C 0 0 0 0 0 0 3.0263 -0.9276 0.5526 O 0 0 0 0 0 0 1.9872 -0.1044 0.1667 C 0 0 0 0 0 0 1.9784 1.3001 0.3596 C 0 0 0 0 0 0 0.8840 2.0869 -0.0542 C 0 0 0 0 0 0 -0.2107 1.4547 -0.6784 C 0 0 0 0 0 0 -0.2154 0.0625 -0.8757 C 0 0 0 0 0 0 0.8818 -0.7263 -0.4543 C 0 0 0 0 0 0 0.9489 -2.0932 -0.6138 O 0 0 0 0 0 0 -0.1573 -2.7690 -1.2081 C 0 0 0 0 0 0 0.1468 -4.2678 -1.2510 C 0 0 0 0 0 0 -0.6418 -5.0643 -1.7455 O 0 0 0 0 0 0 1.3010 -4.6681 -0.7303 N 0 0 0 0 0 0 0.9346 3.5425 0.1762 C 0 0 0 0 0 0 -0.0365 4.3852 0.5938 C 0 0 0 0 0 0 -1.3829 4.0894 1.0459 C 0 0 0 0 0 0 -1.9800 3.0234 1.1612 O 0 0 0 0 0 0 -1.8827 5.2852 1.3557 N 0 0 0 0 0 0 -1.0225 6.2854 1.1692 C 0 0 0 0 0 0 -1.2278 7.4738 1.3795 O 0 0 0 0 0 0 0.1060 5.7508 0.7135 N 0 0 0 0 0 0 4.6701 -2.2121 2.2002 H 0 0 0 0 0 0 5.4667 -1.9775 0.6450 H 0 0 0 0 0 0 6.0094 -1.0743 2.0587 H 0 0 0 0 0 0 4.6280 0.3846 0.5682 H 0 0 0 0 0 0 3.8282 0.1487 2.1297 H 0 0 0 0 0 0 2.8092 1.7978 0.8344 H 0 0 0 0 0 0 -1.0590 2.0302 -1.0189 H 0 0 0 0 0 0 -1.0776 -0.3752 -1.3543 H 0 0 0 0 0 0 -1.0671 -2.6128 -0.6266 H 0 0 0 0 0 0 -0.3269 -2.4161 -2.2264 H 0 0 0 0 0 0 1.9024 -3.9536 -0.3420 H 0 0 0 0 0 0 1.5406 -5.6446 -0.7367 H 0 0 0 0 0 0 1.8787 3.9902 -0.0966 H 0 0 0 0 0 0 -2.8149 5.4189 1.7076 H 0 0 0 0 0 0 0.9422 6.2607 0.4792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 M END > ZINC03861996 > -27.7765 > 5.98859e-05 > 1 > ZINC03861996-1689 $$$$ ZINC03861997 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 5.0236 3.2896 -0.8294 C 0 0 0 0 0 0 4.0604 2.1174 -0.6365 C 0 0 0 0 0 0 2.7465 2.6410 -0.5125 O 0 0 0 0 0 0 1.6967 1.7574 -0.3618 C 0 0 0 0 0 0 1.8491 0.3534 -0.2419 C 0 0 0 0 0 0 0.7301 -0.4907 -0.0769 C 0 0 0 0 0 0 -0.5595 0.0836 -0.0404 C 0 0 0 0 0 0 -0.7225 1.4756 -0.1569 C 0 0 0 0 0 0 0.4013 2.3140 -0.3086 C 0 0 0 0 0 0 0.2650 3.6741 -0.4505 O 0 0 0 0 0 0 -0.4044 4.3598 0.6109 C 0 0 0 0 0 0 0.6123 4.8632 1.6435 C 0 0 0 0 0 0 0.2478 5.4692 2.6439 O 0 0 0 0 0 0 1.8989 4.6246 1.4176 N 0 0 0 0 0 0 0.9539 -1.9453 0.0102 C 0 0 0 0 0 0 0.1258 -2.9361 -0.3797 C 0 0 0 0 0 0 0.3884 -4.3453 -0.2168 C 0 0 0 0 0 0 1.3508 -4.9122 0.2935 O 0 0 0 0 0 0 -0.6773 -4.9319 -0.7610 N 0 0 0 0 0 0 -1.5647 -4.0645 -1.2522 C 0 0 0 0 0 0 -2.6186 -4.3382 -1.8115 O 0 0 0 0 0 0 -1.0871 -2.8437 -1.0271 N 0 0 0 0 0 0 4.7715 3.8580 -1.7251 H 0 0 0 0 0 0 4.9882 3.9707 0.0209 H 0 0 0 0 0 0 6.0501 2.9381 -0.9344 H 0 0 0 0 0 0 4.3364 1.5609 0.2606 H 0 0 0 0 0 0 4.1242 1.4439 -1.4927 H 0 0 0 0 0 0 2.8269 -0.1014 -0.2784 H 0 0 0 0 0 0 -1.4375 -0.5281 0.1001 H 0 0 0 0 0 0 -1.7165 1.8973 -0.1376 H 0 0 0 0 0 0 -0.9231 5.2217 0.1909 H 0 0 0 0 0 0 -1.1588 3.7543 1.1139 H 0 0 0 0 0 0 2.1459 4.0865 0.5913 H 0 0 0 0 0 0 2.5844 4.9476 2.0775 H 0 0 0 0 0 0 1.8751 -2.2398 0.4963 H 0 0 0 0 0 0 -0.7986 -5.9289 -0.8060 H 0 0 0 0 0 0 -1.5112 -1.9782 -1.3186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 M END > ZINC03861997 > -32.8551 > 0.000113685 > 1 > ZINC03861997-1690 $$$$ ZINC03861999 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.9397 -0.5075 1.5337 C 0 0 0 0 0 0 2.8662 -1.0535 0.7824 O 0 0 0 0 0 0 1.8877 -0.1984 0.3161 C 0 0 0 0 0 0 1.9073 1.2052 0.5146 C 0 0 0 0 0 0 0.8759 2.0275 0.0165 C 0 0 0 0 0 0 -0.1834 1.4319 -0.6982 C 0 0 0 0 0 0 -0.2157 0.0410 -0.9021 C 0 0 0 0 0 0 0.8177 -0.7836 -0.3964 C 0 0 0 0 0 0 0.8539 -2.1516 -0.5570 O 0 0 0 0 0 0 -0.2202 -2.7889 -1.2456 C 0 0 0 0 0 0 0.0373 -4.2968 -1.2738 C 0 0 0 0 0 0 -0.7334 -5.0644 -1.8375 O 0 0 0 0 0 0 1.1305 -4.7377 -0.6623 N 0 0 0 0 0 0 0.9532 3.4802 0.2574 C 0 0 0 0 0 0 -0.0219 4.3522 0.5985 C 0 0 0 0 0 0 -1.4093 4.0981 0.9380 C 0 0 0 0 0 0 -2.0467 3.0512 0.9992 O 0 0 0 0 0 0 -1.8951 5.3084 1.2117 N 0 0 0 0 0 0 -0.9916 6.2814 1.1007 C 0 0 0 0 0 0 -1.1762 7.4751 1.2992 O 0 0 0 0 0 0 0.1530 5.7125 0.7359 N 0 0 0 0 0 0 4.5217 0.1998 0.9414 H 0 0 0 0 0 0 3.5831 -0.0159 2.4399 H 0 0 0 0 0 0 4.6101 -1.3111 1.8379 H 0 0 0 0 0 0 2.7118 1.6750 1.0581 H 0 0 0 0 0 0 -0.9823 2.0349 -1.1041 H 0 0 0 0 0 0 -1.0493 -0.3675 -1.4518 H 0 0 0 0 0 0 -1.1698 -2.6054 -0.7406 H 0 0 0 0 0 0 -0.2933 -2.4265 -2.2721 H 0 0 0 0 0 0 1.7211 -4.0459 -0.2203 H 0 0 0 0 0 0 1.3372 -5.7217 -0.6561 H 0 0 0 0 0 0 1.9300 3.8985 0.0644 H 0 0 0 0 0 0 -2.8482 5.4706 1.4871 H 0 0 0 0 0 0 1.0210 6.1963 0.5729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 M END > ZINC03861999 > -25.6896 > 8.77227e-05 > 1 > ZINC03861999-1691 $$$$ ZINC03862097 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.1104 -4.7127 3.8942 C 0 0 0 0 0 0 -1.9871 -4.5078 2.6511 C 0 0 0 0 0 0 -1.1514 -4.5900 1.3615 C 0 0 0 0 0 0 0.8600 -3.8190 2.5719 C 0 0 0 0 0 0 0.0620 -3.7220 3.8838 C 0 0 0 0 0 0 0.7059 -3.5432 0.0999 C 0 0 0 0 0 0 1.6359 -2.3568 -0.0099 C 0 0 0 0 0 0 1.4323 -1.0225 0.2436 C 0 0 0 0 0 0 2.6035 -0.3256 -0.0359 N 0 0 0 0 0 0 3.4984 -1.1500 -0.4704 N 0 0 0 0 0 0 2.9528 -2.3915 -0.4740 N 0 0 0 0 0 0 3.7153 -3.4921 -0.9480 C 0 0 0 0 0 0 5.1353 -3.6241 -0.8110 C 0 0 0 0 0 0 5.5324 -4.7584 -1.3204 N 0 0 0 0 0 0 4.3624 -5.3652 -1.8026 O 0 0 0 0 0 0 3.2429 -4.5558 -1.5513 N 0 0 0 0 0 0 6.0470 -2.7534 -0.1979 N 0 0 0 0 0 0 0.1902 -0.3780 0.7565 C 0 0 0 0 0 0 -0.7568 -1.0296 1.1932 O 0 0 0 0 0 0 0.1960 0.9436 0.6998 N 0 0 0 0 0 0 -1.7054 -4.5826 4.8002 H 0 0 0 0 0 0 -0.7338 -5.7369 3.9210 H 0 0 0 0 0 0 -2.4876 -3.5391 2.7092 H 0 0 0 0 0 0 -2.7812 -5.2566 2.6304 H 0 0 0 0 0 0 -1.7976 -4.3841 0.5062 H 0 0 0 0 0 0 -0.7647 -5.6023 1.2286 H 0 0 0 0 0 0 1.3521 -4.7910 2.5035 H 0 0 0 0 0 0 1.6516 -3.0682 2.5859 H 0 0 0 0 0 0 -0.3137 -2.7055 4.0165 H 0 0 0 0 0 0 0.7174 -3.9151 4.7352 H 0 0 0 0 0 0 -0.0144 -3.4835 -0.7179 H 0 0 0 0 0 0 1.2329 -4.4867 -0.0305 H 0 0 0 0 0 0 5.8070 -1.7932 0.0029 H 0 0 0 0 0 0 7.0342 -2.9490 -0.2968 H 0 0 0 0 0 0 1.0299 1.3888 0.3369 H 0 0 0 0 0 0 -0.5963 1.4805 1.0147 H 0 0 0 0 0 0 -0.0253 -3.6193 1.3917 N 0 3 0 0 0 0 -0.4590 -2.7000 1.4991 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 37 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 6 37 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC03862097 > 5.25339 > 0.000104719 > 1 > ZINC03862097-1692 $$$$ ZINC03862153 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.6784 -1.7558 -1.7192 C 0 0 0 0 0 0 -0.5444 -2.4026 -1.4548 C 0 0 0 0 0 0 -1.4459 -1.8186 -0.5459 C 0 0 0 0 0 0 0.0373 0.0121 -0.1563 C 0 0 0 0 0 0 0.9727 -0.5442 -1.0627 C 0 0 0 0 0 0 0.2287 1.1719 0.5052 N 0 0 0 0 0 0 1.4220 1.9768 0.3784 C 0 0 2 0 0 0 2.2720 1.3717 0.7048 H 0 0 0 0 0 0 1.2518 3.2198 1.2765 C 0 0 1 0 0 0 1.2417 2.8889 2.3178 H 0 0 0 0 0 0 2.4424 4.1933 1.0719 C 0 0 2 0 0 0 2.2254 5.1556 1.5395 H 0 0 0 0 0 0 2.8004 4.3990 -0.4177 C 0 0 1 0 0 0 3.7579 4.9148 -0.5080 H 0 0 0 0 0 0 2.8592 3.0456 -1.1573 C 0 0 1 0 0 0 3.6698 2.4492 -0.7320 H 0 0 0 0 0 0 1.6104 2.4016 -0.9341 O 0 0 0 0 0 0 3.0857 3.1371 -2.6743 C 0 0 0 0 0 0 3.3662 1.8361 -3.1670 O 0 0 0 0 0 0 1.8268 5.2194 -1.0259 O 0 0 0 0 0 0 3.5549 3.6601 1.7578 O 0 0 0 0 0 0 -0.0108 3.8212 1.0354 O 0 0 0 0 0 0 1.3822 -2.1791 -2.4227 H 0 0 0 0 0 0 -0.7893 -3.3353 -1.9489 H 0 0 0 0 0 0 -2.4060 -2.2536 -0.2905 H 0 0 0 0 0 0 1.9047 -0.0443 -1.2982 H 0 0 0 0 0 0 -0.5749 1.7416 0.7434 H 0 0 0 0 0 0 2.2182 3.5609 -3.1827 H 0 0 0 0 0 0 3.9360 3.7866 -2.8882 H 0 0 0 0 0 0 3.5868 1.9090 -4.0861 H 0 0 0 0 0 0 1.0078 4.7377 -1.0222 H 0 0 0 0 0 0 4.2192 4.3335 1.8359 H 0 0 0 0 0 0 -0.0493 4.6433 1.5117 H 0 0 0 0 0 0 -1.1259 -0.6496 0.0574 N 0 3 0 0 0 0 -1.8104 -0.2687 0.7148 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 34 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 22 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03862153 > 7_S_17_6_9_8 > 9_R_22_7_11_10 > 11_S_21_9_13_12 > 13_R_20_11_15_14 > 15_S_17_13_18_16 > 45.0276 > 5.39577e-05 > 1 > 7_S_17_6_9_8 > 9_R_22_7_11_10 > 11_S_21_9_13_12 > 13_R_20_11_15_14 > 15_S_17_13_18_16 > 7_S_17_6_9_8 > 9_R_22_7_11_10 > 11_S_21_9_13_12 > 13_R_20_11_15_14 > 15_S_17_13_18_16 > ZINC03862153-1693 $$$$ ZINC03862278 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -2.2718 2.1899 -1.4552 C 0 0 0 0 0 0 -3.5134 2.4612 -0.8455 C 0 0 0 0 0 0 -3.6096 2.4981 0.5580 C 0 0 0 0 0 0 -2.4746 2.2736 1.3588 C 0 0 0 0 0 0 -1.2336 2.0053 0.7484 C 0 0 0 0 0 0 -1.1224 1.9603 -0.6587 C 0 0 0 0 0 0 0.1669 1.6994 -1.1868 N 0 0 0 0 0 0 0.5940 1.5090 -2.4459 C 0 0 0 0 0 0 -0.1169 1.5191 -3.4515 O 0 0 0 0 0 0 2.0995 1.2605 -2.5640 C 0 0 0 0 0 0 2.6446 1.3182 -1.2573 O 0 0 0 0 0 0 4.0481 1.1189 -1.1732 C 0 0 0 0 0 0 4.5123 1.2192 0.2846 C 0 0 0 0 0 0 3.6435 1.4432 1.1598 O 0 0 0 0 0 0 -5.1761 2.8924 1.3335 S 0 0 0 0 0 0 -6.0217 3.5996 0.3624 O 0 0 0 0 0 0 -5.6759 1.7211 2.0643 O 0 0 0 0 0 0 -4.7445 4.0479 2.5034 N 0 0 0 0 0 0 -2.2238 2.1715 -2.5332 H 0 0 0 0 0 0 -4.3902 2.6450 -1.4486 H 0 0 0 0 0 0 -2.5609 2.3108 2.4349 H 0 0 0 0 0 0 -0.3617 1.8363 1.3675 H 0 0 0 0 0 0 0.9440 1.6295 -0.5295 H 0 0 0 0 0 0 2.2770 0.2826 -3.0130 H 0 0 0 0 0 0 2.5480 2.0219 -3.2031 H 0 0 0 0 0 0 4.3161 0.1361 -1.5619 H 0 0 0 0 0 0 4.5746 1.8705 -1.7621 H 0 0 0 0 0 0 -4.5059 4.9159 2.0295 H 0 0 0 0 0 0 -5.5363 4.1785 3.1275 H 0 0 0 0 0 0 5.7352 1.0703 0.4950 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M CHG 1 30 -1 M END > ZINC03862278 > -17.8423 > 7.75904e-05 > 1 > ZINC03862278-1694 $$$$ ZINC03862613 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.2644 7.2803 -4.8055 C 0 0 0 0 0 0 -0.1307 6.6402 -4.2676 C 0 0 0 0 0 0 -0.1514 6.1327 -2.9518 C 0 0 0 0 0 0 -1.3352 6.2574 -2.1872 C 0 0 0 0 0 0 -2.4673 6.8976 -2.7299 C 0 0 0 0 0 0 -2.4412 7.4203 -4.0402 C 0 0 0 0 0 0 -3.6472 8.1163 -4.6117 C 0 0 0 0 0 0 -3.5823 8.5650 -5.7781 O 0 0 0 0 0 0 0.9739 5.5545 -2.4797 N 0 0 0 0 0 0 1.1257 5.0044 -1.1438 C 0 0 2 0 0 0 0.5686 5.6187 -0.4333 H 0 0 0 0 0 0 2.6066 4.9512 -0.7312 C 0 0 1 0 0 0 2.8106 5.8076 -0.0858 H 0 0 0 0 0 0 2.7212 3.6309 0.0400 C 0 0 1 0 0 0 3.0999 3.7789 1.0520 H 0 0 0 0 0 0 1.2819 3.0849 0.0632 C 0 0 1 0 0 0 0.7912 3.4449 0.9699 H 0 0 0 0 0 0 0.6627 3.7030 -1.0560 O 0 0 0 0 0 0 1.1401 1.5607 -0.0467 C 0 0 0 0 0 0 -0.2078 1.2196 0.2085 O 0 0 0 0 0 0 3.6298 2.8172 -0.6738 O 0 0 0 0 0 0 3.4833 4.9966 -1.8581 O 0 0 0 0 0 0 -1.2455 7.6768 -5.8107 H 0 0 0 0 0 0 0.7541 6.5594 -4.8800 H 0 0 0 0 0 0 -1.4123 5.8634 -1.1870 H 0 0 0 0 0 0 -3.3723 6.9959 -2.1474 H 0 0 0 0 0 0 1.5806 5.1427 -3.1739 H 0 0 0 0 0 0 1.7775 1.0637 0.6852 H 0 0 0 0 0 0 1.4414 1.2104 -1.0349 H 0 0 0 0 0 0 -0.7330 1.7213 -0.4022 H 0 0 0 0 0 0 3.8408 3.3847 -1.4201 H 0 0 0 0 0 0 3.2197 5.7693 -2.3418 H 0 0 0 0 0 0 -4.6693 8.2265 -3.8983 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03862613 > 10_S_18_9_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > 13.444 > 0.000108827 > 1 > 10_S_18_9_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > 10_S_18_9_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > ZINC03862613-1695 $$$$ ZINC03863077 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 2.3944 -1.2679 -4.4152 C 0 0 0 0 0 0 3.5638 -1.4340 -3.6396 C 0 0 0 0 0 0 3.4952 -1.3644 -2.2313 C 0 0 0 0 0 0 2.2443 -1.2049 -1.6133 C 0 0 0 0 0 0 1.0955 -0.9569 -2.3751 C 0 0 0 0 0 0 1.1613 -0.9965 -3.7820 C 0 0 0 0 0 0 -0.4217 -0.4299 -1.5652 S 0 0 0 0 0 0 -1.3298 -1.5848 -1.4857 O 0 0 0 0 0 0 -0.8712 0.8094 -2.2154 O 0 0 0 0 0 0 0.0364 0.0040 0.0606 N 0 0 0 0 0 0 1.0236 1.0975 0.2559 C 0 0 0 0 0 0 2.1940 0.7527 1.2155 C 0 0 0 0 0 0 3.3985 1.3170 0.7556 O 0 0 0 0 0 0 -0.2959 -0.8838 1.1930 C 0 0 0 0 0 0 -1.8112 -0.8809 1.4645 C 0 0 0 0 0 0 -2.3952 -2.0510 0.9422 O 0 0 0 0 0 0 4.7273 -1.3668 -1.3785 C 0 0 0 0 0 0 4.6218 -0.9092 -0.2138 O 0 0 0 0 0 0 2.4578 -1.2981 -5.4925 H 0 0 0 0 0 0 4.5281 -1.5746 -4.1087 H 0 0 0 0 0 0 2.1964 -1.2079 -0.5431 H 0 0 0 0 0 0 0.2721 -0.7952 -4.3601 H 0 0 0 0 0 0 1.4248 1.3754 -0.7206 H 0 0 0 0 0 0 0.5040 1.9879 0.6095 H 0 0 0 0 0 0 1.9854 1.1409 2.2125 H 0 0 0 0 0 0 2.3663 -0.3160 1.3366 H 0 0 0 0 0 0 3.9308 0.5898 0.3845 H 0 0 0 0 0 0 0.0907 -1.8880 1.0088 H 0 0 0 0 0 0 0.1855 -0.5323 2.1039 H 0 0 0 0 0 0 -1.9979 -0.8708 2.5390 H 0 0 0 0 0 0 -2.2972 0.0042 1.0504 H 0 0 0 0 0 0 -2.1760 -2.0649 0.0091 H 0 0 0 0 0 0 5.8018 -1.7724 -1.8671 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03863077 > -32.8044 > 5.65546e-05 > 1 > ZINC03863077-1696 $$$$ ZINC03863081 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.6951 -0.5205 2.0502 C 0 0 0 0 0 0 -6.7758 -1.3827 1.7763 C 0 0 0 0 0 0 -6.5608 -2.7715 1.7023 C 0 0 0 0 0 0 -5.2774 -3.3092 1.9170 C 0 0 0 0 0 0 -4.1960 -2.4477 2.1912 C 0 0 0 0 0 0 -4.4005 -1.0505 2.2515 C 0 0 0 0 0 0 -3.2321 -0.1226 2.5160 C 0 0 0 0 0 0 -2.5526 0.3072 1.2047 C 0 0 0 0 0 0 -0.6740 1.6251 0.2296 C 0 0 1 0 0 0 -0.4119 0.7652 -0.3899 H 0 0 0 0 0 0 -1.3239 2.7526 -0.5994 C 0 0 0 0 0 0 -0.2808 3.8635 -0.5304 C 0 0 0 0 0 0 -0.4165 4.9516 -1.0666 O 0 0 0 0 0 0 0.7470 3.4943 0.2222 N 0 0 0 0 0 0 0.6006 2.2783 0.7235 C 0 0 0 0 0 0 1.2943 1.7463 1.5794 O 0 0 0 0 0 0 -7.9397 -3.8509 1.3322 S 0 0 0 0 0 0 -8.5081 -3.4713 0.0335 O 0 0 0 0 0 0 -7.5358 -5.2320 1.6227 O 0 0 0 0 0 0 -9.0828 -3.4286 2.5155 N 0 0 0 0 0 0 -5.8780 0.5437 2.1011 H 0 0 0 0 0 0 -7.7724 -0.9958 1.6133 H 0 0 0 0 0 0 -5.1321 -4.3794 1.8629 H 0 0 0 0 0 0 -3.2167 -2.8763 2.3517 H 0 0 0 0 0 0 -2.5238 -0.6324 3.1720 H 0 0 0 0 0 0 -3.5950 0.7454 3.0696 H 0 0 0 0 0 0 -3.2799 0.8038 0.5595 H 0 0 0 0 0 0 -2.2063 -0.5771 0.6660 H 0 0 0 0 0 0 -2.2724 3.1086 -0.1956 H 0 0 0 0 0 0 -1.4774 2.4609 -1.6398 H 0 0 0 0 0 0 1.5298 4.1039 0.4153 H 0 0 0 0 0 0 -8.8276 -3.8808 3.3907 H 0 0 0 0 0 0 -9.9940 -3.7604 2.2040 H 0 0 0 0 0 0 -1.4094 1.2135 1.4454 N 0 3 0 0 0 0 -0.7139 0.7407 2.0153 H 0 0 0 0 0 0 -1.6992 2.0347 1.9574 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 9 34 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 M CHG 1 34 1 M END > ZINC03863081 > 9_S_34_15_11_10 > -41.8696 > 0.000128576 > 1 > 9_S_34_15_11_10 > 9_S_34_15_11_10 > ZINC03863081-1697 $$$$ ZINC03863082 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.3763 5.7858 1.0443 C 0 0 0 0 0 0 -0.5010 4.7405 0.1069 C 0 0 0 0 0 0 -1.0283 3.4994 0.5117 C 0 0 0 0 0 0 -1.4156 3.2887 1.8481 C 0 0 0 0 0 0 -1.2914 4.3333 2.7861 C 0 0 0 0 0 0 -0.7778 5.5873 2.3848 C 0 0 0 0 0 0 -0.6724 6.7202 3.3855 C 0 0 0 0 0 0 -1.9605 7.5603 3.4157 C 0 0 0 0 0 0 -3.1002 9.4893 4.5094 C 0 0 2 0 0 0 -3.9849 8.8659 4.6532 H 0 0 0 0 0 0 -3.3158 10.5452 3.4051 C 0 0 0 0 0 0 -3.2938 11.8558 4.1852 C 0 0 0 0 0 0 -3.4290 12.9525 3.6670 O 0 0 0 0 0 0 -3.0625 11.6308 5.4717 N 0 0 0 0 0 0 -2.9003 10.3457 5.7431 C 0 0 0 0 0 0 -2.5096 9.8589 6.7954 O 0 0 0 0 0 0 -1.2116 2.1698 -0.6723 S 0 0 0 0 0 0 -0.4448 2.5148 -1.8757 O 0 0 0 0 0 0 -2.6262 1.7859 -0.7440 O 0 0 0 0 0 0 -0.3860 0.8829 0.0676 N 0 0 0 0 0 0 0.0287 6.7330 0.7166 H 0 0 0 0 0 0 -0.2022 4.8820 -0.9227 H 0 0 0 0 0 0 -1.8120 2.3242 2.1349 H 0 0 0 0 0 0 -1.5958 4.1548 3.8079 H 0 0 0 0 0 0 -0.4608 6.2973 4.3696 H 0 0 0 0 0 0 0.1892 7.3374 3.1236 H 0 0 0 0 0 0 -2.1598 7.9634 2.4209 H 0 0 0 0 0 0 -2.8077 6.9205 3.6713 H 0 0 0 0 0 0 -2.5358 10.5540 2.6428 H 0 0 0 0 0 0 -4.2823 10.4311 2.9112 H 0 0 0 0 0 0 -2.9811 12.3751 6.1507 H 0 0 0 0 0 0 -0.6926 0.0178 -0.3743 H 0 0 0 0 0 0 0.6133 1.0122 -0.0749 H 0 0 0 0 0 0 -1.8740 8.6709 4.3878 N 0 3 0 0 0 0 -1.0877 9.2713 4.1834 H 0 0 0 0 0 0 -1.7247 8.2965 5.3204 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 9 34 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 M CHG 1 34 1 M END > ZINC03863082 > 9_R_34_15_11_10 > -41.8715 > 9.1794e-05 > 1 > 9_R_34_15_11_10 > 9_R_34_15_11_10 > ZINC03863082-1698 $$$$ ZINC03863153 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.5183 1.0353 -0.1128 C 0 0 0 0 0 0 -1.2574 1.8791 -0.0508 C 0 0 0 0 0 0 -1.2784 3.2220 0.1459 C 0 0 0 0 0 0 -0.1386 4.0140 0.2080 N 0 0 0 0 0 0 1.1180 3.4085 -0.0031 C 0 0 0 0 0 0 2.1786 4.0247 -0.0102 O 0 0 0 0 0 0 1.1359 2.0363 -0.1951 N 0 0 0 0 0 0 2.0342 1.6074 -0.3407 H 0 0 0 0 0 0 0.0269 1.2029 -0.2280 C 0 0 0 0 0 0 0.1814 -0.0045 -0.4007 O 0 0 0 0 0 0 -0.2800 5.5191 0.3585 C 0 0 1 0 0 0 -1.3411 5.7169 0.5141 H 0 0 0 0 0 0 0.5611 6.1349 1.4893 C 0 0 0 0 0 0 1.0400 7.4281 0.8504 C 0 0 1 0 0 0 1.9994 7.7518 1.2567 H 0 0 0 0 0 0 1.1845 7.0108 -0.6240 C 0 0 1 0 0 0 2.1172 6.4561 -0.7316 H 0 0 0 0 0 0 0.0844 6.1295 -0.8421 O 0 0 0 0 0 0 1.1536 8.1681 -1.6408 C 0 0 0 0 0 0 1.7546 7.7730 -2.8593 O 0 0 0 0 0 0 0.0404 8.4666 1.0175 N 0 0 0 0 0 0 0.0214 9.1004 2.2502 N 0 0 0 0 0 0 -1.1277 8.9547 3.0047 N 0 0 0 0 0 0 -2.4914 0.2640 0.6577 H 0 0 0 0 0 0 -3.4191 1.6307 0.0322 H 0 0 0 0 0 0 -2.5893 0.5408 -1.0823 H 0 0 0 0 0 0 -2.2438 3.6937 0.2564 H 0 0 0 0 0 0 -0.0431 6.2719 2.3863 H 0 0 0 0 0 0 1.4081 5.5074 1.7556 H 0 0 0 0 0 0 0.1304 8.5049 -1.8126 H 0 0 0 0 0 0 1.7143 9.0209 -1.2559 H 0 0 0 0 0 0 1.5602 8.4178 -3.5220 H 0 0 0 0 0 0 -1.7158 9.7730 2.9109 H 0 0 0 0 0 0 0.8225 8.8156 2.7991 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 22 2 0 0 0 22 23 2 0 0 0 22 34 1 0 0 0 23 33 1 0 0 0 M END > ZINC03863153 > 11_R_18_4_13_12 > 14_S_21_16_13_15 > 16_R_18_19_14_17 > -14.7947 > 8.06842e-05 > 1 > 11_R_18_4_13_12 > 14_S_21_16_13_15 > 16_R_18_19_14_17 > 11_R_18_4_13_12 > 14_S_21_16_13_15 > 16_R_18_19_14_17 > ZINC03863153-1699 $$$$ ZINC03863212 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.2667 -0.6009 -0.0466 C 0 0 0 0 0 0 0.0395 0.0858 0.0284 C 0 0 0 0 0 0 0.0124 1.4962 0.0676 C 0 0 0 0 0 0 1.2294 2.2122 0.0281 C 0 0 0 0 0 0 2.4567 1.5254 -0.0445 C 0 0 0 0 0 0 2.4830 0.1137 -0.0850 C 0 0 0 0 0 0 3.8049 -0.6417 -0.1570 C 0 0 2 0 0 0 3.6766 -1.5277 -0.7792 H 0 0 0 0 0 0 4.3055 -1.0754 1.2087 C 0 0 0 0 0 0 5.7402 -0.6591 1.3859 C 0 0 1 0 0 0 5.9559 0.1801 0.1388 C 0 0 0 0 0 0 7.0013 0.8278 -0.1403 N 0 0 0 0 0 0 4.8658 0.1427 -0.6952 O 0 0 0 0 0 0 5.8827 0.0493 2.6063 O 0 0 0 0 0 0 3.6463 -1.6602 2.0715 O 0 0 0 0 0 0 -1.3229 2.2277 0.1397 C 0 0 2 0 0 0 -2.0110 1.6547 0.7615 H 0 0 0 0 0 0 -1.9540 2.4281 -1.2261 C 0 0 0 0 0 0 -2.3496 3.8687 -1.4028 C 0 0 1 0 0 0 -1.7474 4.4910 -0.1553 C 0 0 0 0 0 0 -1.7423 5.7206 0.1243 N 0 0 0 0 0 0 -1.2094 3.5419 0.6784 O 0 0 0 0 0 0 -1.8201 4.3612 -2.6229 O 0 0 0 0 0 0 -2.1074 1.5608 -2.0893 O 0 0 0 0 0 0 1.2717 -1.6816 -0.0693 H 0 0 0 0 0 0 -0.8842 -0.4752 0.0504 H 0 0 0 0 0 0 1.2306 3.2931 0.0537 H 0 0 0 0 0 0 3.3773 2.0918 -0.0694 H 0 0 0 0 0 0 6.9372 1.3228 -1.0178 H 0 0 0 0 0 0 5.3927 -0.4320 3.2583 H 0 0 0 0 0 0 6.3888 -1.5348 1.3671 H 0 0 0 0 0 0 -1.2872 5.9246 1.0020 H 0 0 0 0 0 0 -1.9739 3.6921 -3.2752 H 0 0 0 0 0 0 -3.4352 3.9635 -1.3842 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 15 2 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 29 1 0 0 0 14 30 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 24 2 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC03863212 > 7_R_13_9_6_8 > 16_R_22_18_3_17 > 61.6788 > 8.977e-05 > 1 > 7_R_13_9_6_8 > 10_R_14_9_11_31 > 16_R_22_18_3_17 > 19_R_23_18_20_34 > 7_R_13_9_6_8 > 10_R_14_9_11_31 > 16_R_22_18_3_17 > 19_R_23_18_20_34 > ZINC03863212-1700 $$$$ ZINC03863251 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 3.6592 3.0729 0.1867 C 0 0 0 0 0 0 2.4369 3.7921 0.1634 O 0 0 0 0 0 0 1.2559 3.0854 0.0498 C 0 0 0 0 0 0 1.1978 1.6724 -0.0031 C 0 0 0 0 0 0 -0.0391 1.0191 -0.1199 C 0 0 0 0 0 0 -1.2250 1.7697 -0.1810 C 0 0 0 0 0 0 -1.2106 3.1836 -0.1288 C 0 0 0 0 0 0 0.0545 3.8320 -0.0157 C 0 0 0 0 0 0 0.1603 5.1974 0.0376 O 0 0 0 0 0 0 -2.5064 3.9082 -0.1937 C 0 0 0 0 0 0 -2.5935 5.2412 -0.4742 N 0 0 0 0 0 0 -3.8591 5.5152 -0.4555 N 0 0 0 0 0 0 -4.4973 4.3495 -0.1797 N 0 0 1 0 0 0 -3.6591 3.3124 0.0568 N 0 0 0 0 0 0 -5.9385 4.2580 -0.0104 C 0 0 0 0 0 0 -6.6521 4.0785 -1.3111 C 0 0 0 0 0 0 -7.5269 3.1747 -2.9984 N 0 0 0 0 0 0 -7.8178 4.4807 -3.0163 N 0 0 0 0 0 0 -7.2830 5.0789 -1.9445 N 0 0 0 0 0 0 3.7985 2.4936 -0.7270 H 0 0 0 0 0 0 4.4873 3.7778 0.2589 H 0 0 0 0 0 0 3.7148 2.4097 1.0507 H 0 0 0 0 0 0 2.0882 1.0659 0.0421 H 0 0 0 0 0 0 -0.0823 -0.0595 -0.1645 H 0 0 0 0 0 0 -2.1682 1.2495 -0.2758 H 0 0 0 0 0 0 -0.6706 5.6253 -0.1447 H 0 0 0 0 0 0 -6.1495 3.4337 0.6698 H 0 0 0 0 0 0 -6.2718 5.1584 0.5047 H 0 0 0 0 0 0 -6.7957 2.8884 -1.9142 N 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 19 2 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 M CHG 1 29 -1 M END > ZINC03863251 > 34.6359 > 0.000107045 > 1 > 13_R_12_14_15 > 13_R_12_14_15 > ZINC03863251-1701 $$$$ ZINC03863586 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 6.2569 3.4019 0.0992 C 0 0 0 0 0 0 5.6308 2.1295 0.0413 O 0 0 0 0 0 0 4.2533 2.0750 -0.0026 C 0 0 0 0 0 0 3.4222 3.2317 -0.0694 C 0 0 0 0 0 0 2.0150 3.1180 -0.1030 C 0 0 0 0 0 0 1.4613 1.8286 -0.0704 C 0 0 0 0 0 0 2.2518 0.6961 -0.0069 C 0 0 0 0 0 0 3.6575 0.7865 0.0239 C 0 0 0 0 0 0 4.4305 -0.3422 0.1067 O 0 0 0 0 0 0 4.9960 -0.7325 -1.1332 C 0 0 0 0 0 0 1.3606 -0.4775 0.0029 C 0 0 0 0 0 0 1.6787 -1.6643 0.0295 O 0 0 0 0 0 0 0.0835 -0.0060 -0.0464 O 0 0 0 0 0 0 0.0174 1.4222 -0.0939 C 0 0 2 0 0 0 -0.4509 1.7638 0.8296 H 0 0 0 0 0 0 -0.7561 1.9450 -1.3062 C 0 0 0 0 0 0 -1.8035 2.9496 -1.0661 C 0 0 0 0 0 0 -2.4946 3.3807 -2.1998 N 0 0 0 0 0 0 -3.2203 4.0674 -2.0625 H 0 0 0 0 0 0 -2.2647 2.9469 -3.4962 C 0 0 0 0 0 0 -2.9066 3.3756 -4.4455 O 0 0 0 0 0 0 -1.2616 2.0030 -3.6744 N 0 0 0 0 0 0 -0.5452 1.5352 -2.5898 C 0 0 0 0 0 0 0.3757 0.6303 -2.9594 O 0 0 0 0 0 0 -2.0985 3.4360 0.0239 O 0 0 0 0 0 0 7.3364 3.2672 0.1670 H 0 0 0 0 0 0 6.0543 3.9871 -0.7986 H 0 0 0 0 0 0 5.9397 3.9636 0.9788 H 0 0 0 0 0 0 3.8442 4.2243 -0.0920 H 0 0 0 0 0 0 1.3853 3.9952 -0.1478 H 0 0 0 0 0 0 4.2200 -0.9088 -1.8795 H 0 0 0 0 0 0 5.6858 0.0197 -1.5172 H 0 0 0 0 0 0 5.5518 -1.6608 -1.0029 H 0 0 0 0 0 0 0.1822 0.3200 -3.8283 H 0 0 0 0 0 0 -1.1076 1.7380 -4.6362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 23 2 0 0 0 17 18 1 0 0 0 17 25 2 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 20 22 1 0 0 0 20 21 2 0 0 0 22 35 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 34 1 0 0 0 M END > ZINC03863586 > 14_S_13_16_6_15 > 19.5575 > 0.000168392 > 1 > 14_S_13_16_6_15 > 14_S_13_16_6_15 > ZINC03863586-1702 $$$$ ZINC03863667 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 7.5296 6.0133 -5.2358 C 0 0 0 0 0 0 6.7603 5.3366 -4.1578 N 0 0 0 0 0 0 5.3278 5.1867 -4.3105 C 0 0 0 0 0 0 4.7909 5.6683 -5.3082 O 0 0 0 0 0 0 4.6198 4.4142 -3.2959 C 0 0 0 0 0 0 3.3685 3.9646 -3.5712 C 0 0 0 0 0 0 2.5750 2.9851 -2.8100 C 0 0 0 0 0 0 1.2590 3.3021 -2.4048 C 0 0 0 0 0 0 0.4767 2.3627 -1.6973 C 0 0 0 0 0 0 1.0060 1.0902 -1.4031 C 0 0 0 0 0 0 2.3057 0.7682 -1.8219 C 0 0 0 0 0 0 3.0864 1.6975 -2.5220 C 0 0 0 0 0 0 4.3284 1.2852 -2.9086 O 0 0 0 0 0 0 2.8035 -0.4683 -1.5486 O 0 0 0 0 0 0 0.2915 0.1431 -0.7256 O 0 0 0 0 0 0 5.3068 4.1435 -2.0302 C 0 0 0 0 0 0 4.7504 3.8061 -0.9850 O 0 0 0 0 0 0 6.7463 4.2867 -2.0159 N 0 0 0 0 0 0 7.4043 4.8561 -3.0603 C 0 0 0 0 0 0 7.4964 3.8321 -0.8150 C 0 0 0 0 0 0 6.9240 6.3993 -6.0570 H 0 0 0 0 0 0 8.0756 6.8650 -4.8298 H 0 0 0 0 0 0 8.2452 5.3194 -5.6772 H 0 0 0 0 0 0 2.9295 4.2099 -4.5293 H 0 0 0 0 0 0 0.8423 4.2731 -2.6310 H 0 0 0 0 0 0 -0.5247 2.6285 -1.3909 H 0 0 0 0 0 0 4.3500 0.3744 -2.6215 H 0 0 0 0 0 0 2.1071 -0.9199 -1.0812 H 0 0 0 0 0 0 -0.5806 0.4198 -0.4832 H 0 0 0 0 0 0 9.2822 4.6369 -2.1929 H 0 0 0 0 0 0 7.9414 4.6864 -0.3046 H 0 0 0 0 0 0 6.8925 3.2984 -0.0795 H 0 0 0 0 0 0 8.2910 3.1442 -1.1033 H 0 0 0 0 0 0 8.7589 4.9749 -2.9924 N 0 3 0 0 0 0 9.2978 5.3877 -3.7449 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 34 2 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 30 34 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03863667 > 20.3132 > 9.35108e-05 > 1 > ZINC03863667-1703 $$$$ ZINC03863743 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.7221 0.4888 -1.0887 C 0 0 0 0 0 0 3.6643 1.1323 -0.4149 C 0 0 0 0 0 0 2.3615 0.5933 -0.4481 C 0 0 0 0 0 0 2.1305 -0.5964 -1.1773 C 0 0 0 0 0 0 3.1904 -1.2363 -1.8505 C 0 0 0 0 0 0 4.4963 -0.7031 -1.8102 C 0 0 0 0 0 0 5.6277 -1.3938 -2.5242 C 0 0 0 0 0 0 6.7715 -0.8892 -2.4657 O 0 0 0 0 0 0 1.3843 1.2335 0.2280 N 0 0 0 0 0 0 -0.0030 0.8399 0.2489 C 0 0 1 0 0 0 -0.0445 -0.2298 0.4652 H 0 0 0 0 0 0 -0.7009 1.6421 1.3785 C 0 0 2 0 0 0 -0.3134 1.2858 2.3347 H 0 0 0 0 0 0 -2.2203 1.4205 1.3344 C 0 0 2 0 0 0 -2.4503 0.4052 1.6630 H 0 0 0 0 0 0 -2.7629 1.6424 -0.0777 C 0 0 1 0 0 0 -2.6107 2.6798 -0.3838 H 0 0 0 0 0 0 -2.0000 0.7276 -1.0436 C 0 0 0 0 0 0 -0.6265 1.0815 -0.9803 O 0 0 0 0 0 0 -4.1536 1.3645 -0.0646 O 0 0 0 0 0 0 -2.8767 2.3532 2.1765 O 0 0 0 0 0 0 -0.4416 3.0312 1.3117 O 0 0 0 0 0 0 5.7210 0.8996 -1.0588 H 0 0 0 0 0 0 3.8714 2.0389 0.1323 H 0 0 0 0 0 0 1.1475 -1.0331 -1.2448 H 0 0 0 0 0 0 3.0149 -2.1448 -2.4083 H 0 0 0 0 0 0 1.5251 2.2036 0.4836 H 0 0 0 0 0 0 -2.1347 -0.3273 -0.7984 H 0 0 0 0 0 0 -2.3501 0.8718 -2.0659 H 0 0 0 0 0 0 -4.4788 1.4866 -0.9450 H 0 0 0 0 0 0 -3.7875 2.3003 1.9079 H 0 0 0 0 0 0 -1.1634 3.4107 1.8015 H 0 0 0 0 0 0 5.3860 -2.4511 -3.1491 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03863743 > 10_R_19_9_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_R_20_14_18_17 > 6.95427 > 6.51488e-05 > 1 > 10_R_19_9_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_R_20_14_18_17 > 10_R_19_9_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_R_20_14_18_17 > ZINC03863743-1704 $$$$ ZINC03863744 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 5.4592 -0.8146 -2.9255 C 0 0 0 0 0 0 4.4588 -0.1544 -2.1841 C 0 0 0 0 0 0 3.4382 -0.8954 -1.5446 C 0 0 0 0 0 0 3.4385 -2.3011 -1.6590 C 0 0 0 0 0 0 4.4410 -2.9574 -2.4007 C 0 0 0 0 0 0 5.4601 -2.2211 -3.0417 C 0 0 0 0 0 0 6.5278 -2.9235 -3.8373 C 0 0 0 0 0 0 7.4135 -2.2348 -4.3919 O 0 0 0 0 0 0 2.4555 -0.3103 -0.8276 N 0 0 0 0 0 0 2.2780 1.1198 -0.6855 C 0 0 2 0 0 0 3.2167 1.5427 -0.3158 H 0 0 0 0 0 0 1.1314 1.3625 0.3133 C 0 0 1 0 0 0 1.4008 0.9376 1.2820 H 0 0 0 0 0 0 0.8657 2.8791 0.4625 C 0 0 2 0 0 0 -0.0598 3.0316 1.0196 H 0 0 0 0 0 0 0.7665 3.5899 -0.8990 C 0 0 2 0 0 0 -0.1956 3.3469 -1.3537 H 0 0 0 0 0 0 1.8915 3.1280 -1.8442 C 0 0 0 0 0 0 1.9058 1.7083 -1.8956 O 0 0 0 0 0 0 0.8506 4.9956 -0.6875 O 0 0 0 0 0 0 1.8858 3.5393 1.1818 O 0 0 0 0 0 0 -0.0104 0.6928 -0.1775 O 0 0 0 0 0 0 6.2377 -0.2498 -3.4179 H 0 0 0 0 0 0 4.4904 0.9220 -2.1297 H 0 0 0 0 0 0 2.6752 -2.8956 -1.1813 H 0 0 0 0 0 0 4.4414 -4.0344 -2.4886 H 0 0 0 0 0 0 1.6679 -0.8775 -0.5455 H 0 0 0 0 0 0 2.8657 3.4977 -1.5184 H 0 0 0 0 0 0 1.7257 3.5151 -2.8497 H 0 0 0 0 0 0 0.7536 5.4233 -1.5263 H 0 0 0 0 0 0 1.8066 4.4401 0.8774 H 0 0 0 0 0 0 0.1685 0.6008 -1.1075 H 0 0 0 0 0 0 6.4917 -4.1720 -3.9176 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03863744 > 10_S_19_9_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_20_14_18_17 > 6.7025 > 0.00012291 > 1 > 10_S_19_9_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_20_14_18_17 > 10_S_19_9_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_20_14_18_17 > ZINC03863744-1705 $$$$ ZINC03863923 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.3178 -1.6052 -2.9914 C 0 0 0 0 0 0 4.1622 -1.6164 -1.8492 O 0 0 0 0 0 0 3.8192 -0.8119 -0.7808 C 0 0 0 0 0 0 2.7095 0.0692 -0.7855 C 0 0 0 0 0 0 2.4119 0.8601 0.3418 C 0 0 0 0 0 0 3.2293 0.7795 1.4837 C 0 0 0 0 0 0 4.3363 -0.0890 1.4991 C 0 0 0 0 0 0 4.6380 -0.8891 0.3689 C 0 0 0 0 0 0 5.7029 -1.7618 0.3114 O 0 0 0 0 0 0 6.5558 -1.8810 1.4473 C 0 0 0 0 0 0 7.6445 -2.9094 1.1338 C 0 0 0 0 0 0 8.5254 -3.1761 1.9433 O 0 0 0 0 0 0 7.5925 -3.5001 -0.0544 N 0 0 0 0 0 0 1.2204 1.7980 0.3176 C 0 0 0 0 0 0 0.0099 1.1568 -0.1517 N 0 0 0 0 0 0 -1.1722 1.7585 -0.3682 C 0 0 0 0 0 0 -2.2854 1.0334 -0.5123 N 0 0 0 0 0 0 -2.6607 3.1977 -0.6249 N 0 0 0 0 0 0 -1.3374 3.0859 -0.4272 N 0 0 0 0 0 0 3.7003 -2.3103 -3.7290 H 0 0 0 0 0 0 2.3011 -1.9112 -2.7400 H 0 0 0 0 0 0 3.2934 -0.6202 -3.4595 H 0 0 0 0 0 0 2.0631 0.1611 -1.6455 H 0 0 0 0 0 0 3.0070 1.3824 2.3523 H 0 0 0 0 0 0 4.9375 -0.1231 2.3939 H 0 0 0 0 0 0 7.0293 -0.9261 1.6799 H 0 0 0 0 0 0 5.9957 -2.2175 2.3209 H 0 0 0 0 0 0 6.8350 -3.2230 -0.6664 H 0 0 0 0 0 0 8.2829 -4.1842 -0.3089 H 0 0 0 0 0 0 1.4544 2.6440 -0.3305 H 0 0 0 0 0 0 1.0385 2.2028 1.3144 H 0 0 0 0 0 0 -0.1050 0.1686 -0.0168 H 0 0 0 0 0 0 -3.2234 1.9762 -0.6724 N 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 19 1 0 0 0 16 17 2 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03863923 > -35.6353 > 0.000146979 > 1 > ZINC03863923-1706 $$$$ ZINC03864917 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 0.0673 1.3936 0.0418 C 0 0 0 0 0 0 -0.0756 -0.0083 0.0256 C 0 0 0 0 0 0 1.0595 -0.8500 -0.0259 C 0 0 0 0 0 0 2.3419 -0.2559 -0.0606 C 0 0 0 0 0 0 2.4859 1.1456 -0.0445 C 0 0 0 0 0 0 1.3476 1.9818 0.0066 C 0 0 0 0 0 0 1.4452 3.3264 0.0233 N 0 0 0 0 0 0 2.5884 3.9980 -0.0268 N 0 0 0 0 0 0 2.5130 5.2840 0.0017 C 0 0 0 0 0 0 3.7459 6.1592 -0.0561 C 0 0 2 0 0 0 3.8618 6.6539 0.9095 H 0 0 0 0 0 0 3.6392 7.2346 -1.1680 C 0 0 2 0 0 0 3.5885 6.7380 -2.1388 H 0 0 0 0 0 0 4.8064 8.2554 -1.1396 C 0 0 1 0 0 0 5.7304 7.7788 -0.8056 H 0 0 0 0 0 0 5.0740 8.9259 -2.4969 C 0 0 0 0 0 0 5.9678 10.0133 -2.2897 O 0 0 0 0 0 0 4.4998 9.3357 -0.2668 O 0 0 0 0 0 0 2.4908 8.0409 -0.9924 O 0 0 0 0 0 0 4.9040 5.3785 -0.2895 O 0 0 0 0 0 0 0.9083 -2.3200 -0.0431 N 0 3 0 0 0 0 -0.2266 -2.7852 -0.0106 O 0 0 0 0 0 0 1.9241 -3.0066 -0.0896 O 0 5 0 0 0 0 -0.8188 2.0100 0.0812 H 0 0 0 0 0 0 -1.0659 -0.4394 0.0530 H 0 0 0 0 0 0 3.2252 -0.8767 -0.0996 H 0 0 0 0 0 0 3.4786 1.5702 -0.0713 H 0 0 0 0 0 0 0.5677 3.8289 0.0651 H 0 0 0 0 0 0 1.5492 5.7921 0.0759 H 0 0 0 0 0 0 5.5024 8.2098 -3.2001 H 0 0 0 0 0 0 4.1465 9.2990 -2.9361 H 0 0 0 0 0 0 6.1733 10.4013 -3.1292 H 0 0 0 0 0 0 5.1067 10.0143 -0.5608 H 0 0 0 0 0 0 2.8572 8.7936 -0.5206 H 0 0 0 0 0 0 4.6119 4.4776 -0.2017 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC03864917 > 10_R_20_12_9_11 > 12_R_19_14_10_13 > 14_R_18_12_16_15 > 32.0742 > 8.45274e-05 > 1 > 10_R_20_12_9_11 > 12_R_19_14_10_13 > 14_R_18_12_16_15 > 10_R_20_12_9_11 > 12_R_19_14_10_13 > 14_R_18_12_16_15 > ZINC03864917-1707 $$$$ ZINC03866170 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 2.2772 1.2501 -1.2303 C 0 0 0 0 0 0 2.0899 -0.2470 -1.1479 C 0 0 0 0 0 0 0.9627 -0.7097 -0.5874 C 0 0 0 0 0 0 -0.0195 0.3289 -0.0696 C 0 0 0 0 0 0 0.9137 1.8941 -0.2008 S 0 0 0 0 0 0 1.4576 2.2248 1.1227 O 0 0 0 0 0 0 0.1400 2.8702 -0.9779 O 0 0 0 0 0 0 0.7751 -2.0894 -0.3876 N 0 0 0 0 0 0 -0.3119 -2.8572 -0.0980 C 0 0 0 0 0 0 -1.9096 -2.3624 -0.2047 S 0 0 0 0 0 0 0.0943 -4.1452 0.1368 N 0 0 0 0 0 0 1.3729 -4.4767 0.8003 C 0 0 0 0 0 0 1.3615 -4.1085 2.2951 C 0 0 0 0 0 0 0.7051 -5.1295 3.0137 O 0 0 0 0 0 0 -0.7871 -5.3111 -0.0525 C 0 0 0 0 0 0 -0.9601 -5.6600 -1.5402 C 0 0 0 0 0 0 0.2872 -6.0442 -2.0856 O 0 0 0 0 0 0 3.2193 1.5902 -0.8033 H 0 0 0 0 0 0 2.1614 1.6280 -2.2449 H 0 0 0 0 0 0 2.8697 -0.8914 -1.5279 H 0 0 0 0 0 0 -0.8974 0.4209 -0.7085 H 0 0 0 0 0 0 -0.3243 0.1838 0.9656 H 0 0 0 0 0 0 1.6026 -2.6466 -0.5341 H 0 0 0 0 0 0 1.6063 -5.5360 0.6800 H 0 0 0 0 0 0 2.2022 -3.9710 0.3072 H 0 0 0 0 0 0 2.3858 -4.0429 2.6647 H 0 0 0 0 0 0 0.8921 -3.1418 2.4844 H 0 0 0 0 0 0 0.6669 -4.8935 3.9291 H 0 0 0 0 0 0 -0.3949 -6.1790 0.4791 H 0 0 0 0 0 0 -1.7602 -5.1306 0.4055 H 0 0 0 0 0 0 -1.6609 -6.4900 -1.6408 H 0 0 0 0 0 0 -1.3748 -4.8255 -2.1072 H 0 0 0 0 0 0 0.1471 -6.3671 -2.9637 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 M END > ZINC03866170 > -8.1441 > 0.000130858 > 1 > ZINC03866170-1708 $$$$ ZINC03866885 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -0.1135 10.1917 -1.8507 C 0 0 0 0 0 0 0.4843 9.5424 -0.8356 C 0 0 0 0 0 0 0.9143 8.0681 -0.8297 C 0 0 1 0 0 0 0.7874 7.6534 -1.8307 H 0 0 0 0 0 0 2.3363 7.9395 -0.4914 C 0 0 0 0 0 0 3.4510 7.8700 -0.2103 N 0 0 0 0 0 0 0.0627 7.2499 0.1459 C 0 0 0 0 0 0 -0.4310 7.8088 1.1320 O 0 0 0 0 0 0 -0.0987 5.7587 -0.1404 C 0 0 0 0 0 0 -1.1018 4.9017 1.1076 S 0 0 0 0 0 0 -1.1718 3.2629 0.3451 C 0 0 0 0 0 0 -0.6324 2.9460 -0.7925 N 0 0 0 0 0 0 -2.2841 2.6756 2.0197 H 0 0 0 0 0 0 -0.7612 1.6360 -1.2746 C 0 0 0 0 0 0 -0.2676 1.2977 -2.3478 O 0 0 0 0 0 0 -1.5115 0.6824 -0.4463 C 0 0 0 0 0 0 -2.0526 1.0659 0.7305 C 0 0 0 0 0 0 -1.8861 2.3789 1.1412 N 0 0 0 0 0 0 -2.7508 0.1407 1.4818 N 0 0 0 0 0 0 -0.4021 11.2333 -1.7933 H 0 0 0 0 0 0 -0.3325 9.6853 -2.7830 H 0 0 0 0 0 0 0.8816 5.2834 -0.1905 H 0 0 0 0 0 0 -0.5703 5.6324 -1.1154 H 0 0 0 0 0 0 -1.6178 -0.3320 -0.8037 H 0 0 0 0 0 0 -2.8553 -0.8170 1.1703 H 0 0 0 0 0 0 -3.1733 0.3361 2.3782 H 0 0 0 0 0 0 1.7736 10.3243 0.6163 H 0 0 0 0 0 0 0.3626 11.1571 0.4758 H 0 0 0 0 0 0 0.7773 10.2363 0.4580 N 0 3 0 0 0 0 0.3718 9.6979 1.2209 H 0 0 0 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 3 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 19 25 1 0 0 0 19 26 1 0 0 0 27 29 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC03866885 > 3_S_7_5_2_4 > 9.39045 > 0.000150096 > 1 > 3_S_7_5_2_4 > 3_S_7_5_2_4 > ZINC03866885-1709 $$$$ ZINC03867111 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 5.7489 -5.8506 -1.5602 C 0 0 0 0 0 0 5.3415 -5.1328 -0.4084 O 0 0 0 0 0 0 4.6948 -3.9737 -0.5632 C 0 0 0 0 0 0 4.4083 -3.4502 -1.6424 O 0 0 0 0 0 0 4.3249 -3.3249 0.7686 C 0 0 0 0 0 0 3.6267 -2.0728 0.5230 N 0 0 0 0 0 0 3.1704 -1.2655 1.4824 C 0 0 0 0 0 0 3.3094 -1.5263 2.6741 O 0 0 0 0 0 0 2.4529 0.0228 1.0771 C 0 0 0 0 0 0 2.3108 0.2951 -0.7199 S 0 0 0 0 0 0 1.4243 1.8834 -0.8760 C 0 0 0 0 0 0 1.1281 2.4250 -2.0176 N 0 0 0 0 0 0 1.3392 2.0149 1.2203 H 0 0 0 0 0 0 0.4455 3.6472 -2.0572 C 0 0 0 0 0 0 0.1492 4.1882 -3.1206 O 0 0 0 0 0 0 0.0940 4.2634 -0.7719 C 0 0 0 0 0 0 0.4218 3.6651 0.3927 C 0 0 0 0 0 0 1.0971 2.4568 0.3509 N 0 0 0 0 0 0 0.0744 4.2751 1.5828 N 0 0 0 0 0 0 4.8889 -6.1210 -2.1744 H 0 0 0 0 0 0 6.4353 -5.2571 -2.1657 H 0 0 0 0 0 0 6.2596 -6.7675 -1.2662 H 0 0 0 0 0 0 5.2284 -3.1408 1.3505 H 0 0 0 0 0 0 3.6895 -4.0006 1.3419 H 0 0 0 0 0 0 3.4929 -1.8235 -0.4505 H 0 0 0 0 0 0 2.9947 0.8567 1.5237 H 0 0 0 0 0 0 1.4550 -0.0035 1.5152 H 0 0 0 0 0 0 -0.4327 5.2064 -0.7859 H 0 0 0 0 0 0 0.2793 3.8992 2.4972 H 0 0 0 0 0 0 -0.4192 5.1585 1.5910 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 28 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC03867111 > -25.5146 > 0.000169887 > 1 > ZINC03867111-1710 $$$$ ZINC03867677 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 6.0872 -3.4553 2.1362 C 0 0 0 0 0 0 4.8063 -3.5024 1.5316 O 0 0 0 0 0 0 4.8616 -3.8883 0.1666 C 0 0 0 0 0 0 3.4355 -3.8677 -0.3937 C 0 0 0 0 0 0 2.8632 -2.5336 -0.2684 N 0 0 0 0 0 0 2.9740 -1.5622 -1.1817 C 0 0 0 0 0 0 3.5319 -1.7340 -2.2624 O 0 0 0 0 0 0 2.3911 -0.1865 -0.8555 C 0 0 0 0 0 0 1.5772 -0.0576 0.7711 S 0 0 0 0 0 0 0.9975 1.6710 0.8600 C 0 0 0 0 0 0 0.3581 2.1564 1.8798 N 0 0 0 0 0 0 1.8065 2.0155 -1.0493 H 0 0 0 0 0 0 -0.0554 3.4944 1.8751 C 0 0 0 0 0 0 -0.6626 3.9868 2.8238 O 0 0 0 0 0 0 0.2652 4.2936 0.6859 C 0 0 0 0 0 0 0.9322 3.7479 -0.3528 C 0 0 0 0 0 0 1.3086 2.4175 -0.2744 N 0 0 0 0 0 0 1.2161 4.5310 -1.4553 N 0 0 0 0 0 0 6.7318 -2.7286 1.6398 H 0 0 0 0 0 0 5.9889 -3.1580 3.1803 H 0 0 0 0 0 0 6.5737 -4.4313 2.1091 H 0 0 0 0 0 0 5.2841 -4.8902 0.0754 H 0 0 0 0 0 0 5.5018 -3.2091 -0.3995 H 0 0 0 0 0 0 2.8097 -4.5701 0.1572 H 0 0 0 0 0 0 3.4318 -4.1962 -1.4348 H 0 0 0 0 0 0 2.4448 -2.2970 0.6207 H 0 0 0 0 0 0 1.6719 0.0608 -1.6365 H 0 0 0 0 0 0 3.2055 0.5364 -0.9064 H 0 0 0 0 0 0 -0.0474 5.3274 0.6671 H 0 0 0 0 0 0 1.7057 4.2043 -2.2756 H 0 0 0 0 0 0 0.9305 5.5010 -1.4931 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 29 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03867677 > -11.7982 > 8.09487e-05 > 1 > ZINC03867677-1711 $$$$ ZINC03868503 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.6275 -0.5928 6.4902 C 0 0 0 0 0 0 0.6657 0.5863 6.4308 C 0 0 0 0 0 0 0.3749 1.1779 7.4658 O 0 0 0 0 0 0 0.2099 0.9056 5.2127 N 0 0 0 0 0 0 -0.7055 1.9159 4.8402 C 0 0 0 0 0 0 -1.0186 2.2739 3.4898 C 0 0 0 0 0 0 -1.8910 3.2481 3.4802 N 0 0 0 0 0 0 -2.1555 3.5124 4.8329 O 0 0 0 0 0 0 -1.4021 2.6656 5.6603 N 0 0 0 0 0 0 -0.5189 1.7730 2.2590 N 0 0 0 0 0 0 0.2243 0.6928 1.9733 C 0 0 0 0 0 0 0.6496 -0.0985 2.8108 O 0 0 0 0 0 0 0.5574 0.4344 0.5013 C 0 0 0 0 0 0 -0.0534 1.7011 -0.6576 S 0 0 0 0 0 0 0.4847 1.1276 -2.3046 C 0 0 0 0 0 0 0.2277 1.7783 -3.4000 N 0 0 0 0 0 0 1.4022 -0.5852 -1.4359 H 0 0 0 0 0 0 0.6654 1.2922 -4.6427 C 0 0 0 0 0 0 0.4335 1.8913 -5.6900 O 0 0 0 0 0 0 1.4154 0.0332 -4.6443 C 0 0 0 0 0 0 1.6456 -0.5875 -3.4746 C 0 0 0 0 0 0 1.1941 -0.0695 -2.2751 N 0 0 0 0 0 0 2.5340 -0.3757 5.9254 H 0 0 0 0 0 0 1.9108 -0.7998 7.5227 H 0 0 0 0 0 0 1.1621 -1.4886 6.0792 H 0 0 0 0 0 0 0.5490 0.3498 4.4298 H 0 0 0 0 0 0 -0.8134 2.3084 1.4548 H 0 0 0 0 0 0 0.1342 -0.5329 0.2286 H 0 0 0 0 0 0 1.6418 0.3627 0.4115 H 0 0 0 0 0 0 1.7729 -0.3807 -5.5760 H 0 0 0 0 0 0 2.1905 -1.5176 -3.3986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 30 1 0 0 0 20 21 2 0 0 0 21 31 1 0 0 0 21 22 1 0 0 0 M END > ZINC03868503 > -49.8975 > 0.000105532 > 1 > ZINC03868503-1712 $$$$ ZINC03868575 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.9141 1.0253 0.0959 C 0 0 0 0 0 0 0.0345 -0.0132 0.1511 C 0 0 0 0 0 0 0.2801 -0.6820 1.3640 C 0 0 0 0 0 0 -0.4293 -0.3182 2.5251 C 0 0 0 0 0 0 -1.3770 0.7233 2.4725 C 0 0 0 0 0 0 -1.6141 1.4095 1.2624 C 0 0 0 0 0 0 -2.5969 2.5160 1.2307 C 0 0 0 0 0 0 -2.3951 3.7655 0.9448 N 0 0 0 0 0 0 -1.0358 3.9685 0.7938 N 0 0 0 0 0 0 -0.5339 5.1884 0.5074 C 0 0 0 0 0 0 -0.9744 7.1312 0.0908 H 0 0 0 0 0 0 0.9189 5.3338 0.3605 C 0 0 0 0 0 0 1.5603 6.4697 -0.2191 C 0 0 0 0 0 0 2.8551 6.3296 -0.1848 N 0 0 0 0 0 0 3.0581 5.0725 0.4081 O 0 0 0 0 0 0 1.8302 4.4739 0.7392 N 0 0 0 0 0 0 0.9518 7.6258 -0.7316 N 0 0 0 0 0 0 1.2055 -1.6792 1.3952 O 0 0 0 0 0 0 -1.1077 1.5066 -0.8528 H 0 0 0 0 0 0 0.5698 -0.3114 -0.7403 H 0 0 0 0 0 0 -0.2545 -0.8325 3.4598 H 0 0 0 0 0 0 -1.9156 0.9899 3.3719 H 0 0 0 0 0 0 -3.6201 2.2330 1.4852 H 0 0 0 0 0 0 -0.4008 3.1845 0.9270 H 0 0 0 0 0 0 0.9530 7.5933 -1.7457 H 0 0 0 0 0 0 1.5659 8.4136 -0.5456 H 0 0 0 0 0 0 1.2695 -2.1494 2.2138 H 0 0 0 0 0 0 -1.3727 6.2349 0.3754 N 0 3 0 0 0 0 -2.3693 6.1172 0.4998 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 12 1 0 0 0 10 28 2 0 0 0 11 28 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 28 29 1 0 0 0 M CHG 1 28 1 M END > ZINC03868575 > 51.8373 > 0.00011705 > 1 > ZINC03868575-1713 $$$$ ZINC03868577 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.0255 2.7222 3.7396 C 0 0 0 0 0 0 3.7494 1.6565 2.8424 O 0 0 0 0 0 0 2.4446 1.4298 2.4615 C 0 0 0 0 0 0 1.3622 2.2617 2.8396 C 0 0 0 0 0 0 0.0560 1.9771 2.4025 C 0 0 0 0 0 0 -0.1853 0.8602 1.5759 C 0 0 0 0 0 0 0.8838 0.0169 1.2149 C 0 0 0 0 0 0 2.2026 0.2972 1.6501 C 0 0 0 0 0 0 3.2939 -0.4749 1.3141 O 0 0 0 0 0 0 3.0787 -1.7301 0.6862 C 0 0 0 0 0 0 -1.5463 0.5675 1.0754 C 0 0 0 0 0 0 -2.2636 1.2635 0.2479 N 0 0 0 0 0 0 -1.5012 2.3218 -0.2118 N 0 0 0 0 0 0 -2.0035 3.2286 -1.0763 C 0 0 0 0 0 0 -3.6135 3.7587 -2.2080 H 0 0 0 0 0 0 -1.1424 4.3334 -1.5113 C 0 0 0 0 0 0 -1.3794 5.1321 -2.6701 C 0 0 0 0 0 0 -0.4762 6.0657 -2.7722 N 0 0 0 0 0 0 0.3786 5.8512 -1.6785 O 0 0 0 0 0 0 -0.0634 4.7625 -0.9072 N 0 0 0 0 0 0 -2.4416 5.0240 -3.5804 N 0 0 0 0 0 0 5.0914 2.7311 3.9678 H 0 0 0 0 0 0 3.7758 3.6888 3.3005 H 0 0 0 0 0 0 3.4891 2.6012 4.6817 H 0 0 0 0 0 0 1.5132 3.1241 3.4717 H 0 0 0 0 0 0 -0.7556 2.6179 2.7200 H 0 0 0 0 0 0 0.6818 -0.8408 0.5905 H 0 0 0 0 0 0 2.6677 -1.6090 -0.3166 H 0 0 0 0 0 0 4.0322 -2.2494 0.5890 H 0 0 0 0 0 0 2.4172 -2.3658 1.2765 H 0 0 0 0 0 0 -1.9911 -0.3555 1.4524 H 0 0 0 0 0 0 -0.5472 2.4276 0.1255 H 0 0 0 0 0 0 -2.1895 4.4262 -4.3598 H 0 0 0 0 0 0 -2.5865 5.9311 -4.0146 H 0 0 0 0 0 0 -3.2776 3.1064 -1.4989 N 0 3 0 0 0 0 -3.8603 2.3503 -1.1647 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 16 1 0 0 0 14 35 2 0 0 0 15 35 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03868577 > 63.6961 > 0.000127751 > 1 > ZINC03868577-1714 $$$$ ZINC03868578 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.0589 0.6501 -1.0357 C 0 0 0 0 0 0 -1.5079 -0.7478 -1.3207 C 0 0 0 0 0 0 -0.1777 -0.8114 -0.8265 O 0 0 0 0 0 0 0.5454 -1.9680 -1.0274 C 0 0 0 0 0 0 0.0269 -3.1549 -1.6024 C 0 0 0 0 0 0 0.8470 -4.2947 -1.7530 C 0 0 0 0 0 0 2.2028 -4.2404 -1.3574 C 0 0 0 0 0 0 2.7210 -3.0665 -0.7821 C 0 0 0 0 0 0 1.8914 -1.9444 -0.6152 C 0 0 0 0 0 0 2.3865 -0.8117 -0.0523 O 0 0 0 0 0 0 0.2756 -5.5299 -2.3353 C 0 0 0 0 0 0 0.1754 -6.7063 -1.7969 N 0 0 0 0 0 0 0.5739 -6.6241 -0.4752 N 0 0 0 0 0 0 0.5597 -7.7055 0.3329 C 0 0 0 0 0 0 0.2032 -9.7041 0.4611 H 0 0 0 0 0 0 0.9962 -7.5476 1.7250 C 0 0 0 0 0 0 1.2861 -8.6322 2.6066 C 0 0 0 0 0 0 1.6228 -8.1863 3.7835 N 0 0 0 0 0 0 1.5682 -6.7882 3.6596 O 0 0 0 0 0 0 1.1728 -6.4181 2.3626 N 0 0 0 0 0 0 1.2033 -10.0052 2.3280 N 0 0 0 0 0 0 -1.4571 1.4161 -1.5257 H 0 0 0 0 0 0 -3.0825 0.7490 -1.3977 H 0 0 0 0 0 0 -2.0616 0.8609 0.0341 H 0 0 0 0 0 0 -2.1335 -1.4946 -0.8296 H 0 0 0 0 0 0 -1.5266 -0.9367 -2.3954 H 0 0 0 0 0 0 -1.0024 -3.2054 -1.9259 H 0 0 0 0 0 0 2.8613 -5.0855 -1.5045 H 0 0 0 0 0 0 3.7572 -3.0144 -0.4769 H 0 0 0 0 0 0 1.7216 -0.1343 -0.0437 H 0 0 0 0 0 0 -0.1120 -5.4252 -3.3506 H 0 0 0 0 0 0 0.8630 -5.7241 -0.0989 H 0 0 0 0 0 0 0.8716 -10.4756 3.1653 H 0 0 0 0 0 0 2.1384 -10.3888 2.2366 H 0 0 0 0 0 0 0.1401 -8.8902 -0.1533 N 0 3 0 0 0 0 -0.1722 -8.9764 -1.1111 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 16 1 0 0 0 14 35 2 0 0 0 15 35 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03868578 > 48.0649 > 0.000134944 > 1 > ZINC03868578-1715 $$$$ ZINC03868621 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 3.8806 10.6286 -2.0403 C 0 0 0 0 0 0 2.7836 10.6804 -1.0793 N 0 0 0 0 0 0 1.8380 9.6624 -0.9157 C 0 0 0 0 0 0 1.6934 8.4227 -1.5593 C 0 0 0 0 0 0 0.6067 7.6086 -1.1593 C 0 0 0 0 0 0 -0.3025 8.0375 -0.1531 C 0 0 0 0 0 0 -0.1149 9.2899 0.4908 C 0 0 0 0 0 0 0.9702 10.0771 0.0707 C 0 0 0 0 0 0 1.4037 11.3395 0.4894 N 0 0 0 0 0 0 2.5023 11.6904 -0.2223 C 0 0 0 0 0 0 3.1197 12.7456 -0.1175 O 0 0 0 0 0 0 0.7425 12.1313 1.5218 C 0 0 0 0 0 0 -1.4268 7.1494 0.2245 C 0 0 0 0 0 0 -2.7010 7.3953 0.2044 N 0 0 0 0 0 0 -2.9064 8.6220 -0.3968 N 0 0 0 0 0 0 -4.1405 9.1580 -0.5050 C 0 0 0 0 0 0 -5.0861 7.5876 0.4314 H 0 0 0 0 0 0 -4.2749 10.4742 -1.1386 C 0 0 0 0 0 0 -5.5086 11.0287 -1.5935 C 0 0 0 0 0 0 -5.3197 12.2231 -2.0786 N 0 0 0 0 0 0 -3.9372 12.4397 -1.9555 O 0 0 0 0 0 0 -3.3099 11.3301 -1.3631 N 0 0 0 0 0 0 -6.7842 10.4492 -1.5179 N 0 0 0 0 0 0 3.4948 10.5561 -3.0571 H 0 0 0 0 0 0 4.5068 11.5212 -1.9836 H 0 0 0 0 0 0 4.5163 9.7643 -1.8470 H 0 0 0 0 0 0 2.3871 8.1033 -2.3250 H 0 0 0 0 0 0 0.4780 6.6460 -1.6365 H 0 0 0 0 0 0 -0.7622 9.6302 1.2873 H 0 0 0 0 0 0 0.6372 11.5542 2.4405 H 0 0 0 0 0 0 1.3141 13.0305 1.7613 H 0 0 0 0 0 0 -0.2461 12.4456 1.1877 H 0 0 0 0 0 0 -1.1320 6.1542 0.5632 H 0 0 0 0 0 0 -2.1071 9.1410 -0.7503 H 0 0 0 0 0 0 -7.0518 10.0840 -2.4259 H 0 0 0 0 0 0 -7.4618 11.1942 -1.3816 H 0 0 0 0 0 0 -5.2023 8.4857 -0.0187 N 0 3 0 0 0 0 -6.1302 8.8821 -0.1777 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 18 1 0 0 0 16 37 2 0 0 0 17 37 1 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC03868621 > 92.0566 > 8.05436e-05 > 1 > ZINC03868621-1716 $$$$ ZINC03868774 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.0765 0.5980 -1.0887 C 0 0 0 0 0 0 -1.3590 1.2067 0.1206 C 0 0 0 0 0 0 0.1238 0.8840 0.1170 C 0 0 0 0 0 0 1.1225 1.7789 0.0442 C 0 0 0 0 0 0 0.9680 3.1495 -0.0432 N 0 0 0 0 0 0 2.0529 4.0104 -0.1793 N 0 0 0 0 0 0 1.8843 5.3157 -0.4174 C 0 0 0 0 0 0 0.7692 5.8265 -0.5321 O 0 0 0 0 0 0 3.1664 6.0762 -0.5310 C 0 0 0 0 0 0 3.3318 7.3940 -0.8719 C 0 0 0 0 0 0 4.7040 7.5790 -0.7910 N 0 0 0 0 0 0 5.3355 6.4304 -0.4504 N 0 0 0 0 0 0 4.4290 5.5195 -0.2942 N 0 0 0 0 0 0 5.4490 8.7636 -0.9938 C 0 0 0 0 0 0 6.6276 8.8304 -1.7968 C 0 0 0 0 0 0 7.1109 10.0440 -1.7923 N 0 0 0 0 0 0 6.2297 10.7736 -0.9771 O 0 0 0 0 0 0 5.2015 9.9490 -0.4897 N 0 0 0 0 0 0 7.2440 7.8042 -2.5290 N 0 0 0 0 0 0 2.3631 8.4720 -1.2484 C 0 0 0 0 0 0 2.8814 9.0841 -2.4187 O 0 0 0 0 0 0 2.0978 10.1844 -2.8473 C 0 0 0 0 0 0 -1.6725 0.9891 -2.0232 H 0 0 0 0 0 0 -1.9728 -0.4874 -1.1069 H 0 0 0 0 0 0 -3.1419 0.8287 -1.0658 H 0 0 0 0 0 0 -1.7911 0.8149 1.0421 H 0 0 0 0 0 0 -1.5230 2.2840 0.1389 H 0 0 0 0 0 0 0.3746 -0.1660 0.1803 H 0 0 0 0 0 0 2.1526 1.4489 0.0526 H 0 0 0 0 0 0 0.0519 3.5790 -0.1276 H 0 0 0 0 0 0 2.9812 3.6239 -0.0750 H 0 0 0 0 0 0 6.7800 6.9174 -2.6614 H 0 0 0 0 0 0 7.9910 8.0334 -3.1666 H 0 0 0 0 0 0 1.3699 8.0739 -1.4523 H 0 0 0 0 0 0 2.2742 9.1953 -0.4363 H 0 0 0 0 0 0 2.5330 10.6144 -3.7494 H 0 0 0 0 0 0 1.0771 9.8771 -3.0793 H 0 0 0 0 0 0 2.0651 10.9650 -2.0860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03868774 > 18.8526 > 0.000112373 > 1 > ZINC03868774-1717 $$$$ ZINC03869003 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 5.7936 -3.1648 0.0532 C 0 0 0 0 0 0 6.2788 -1.9098 0.0558 C 0 0 0 0 0 0 5.4359 -0.7358 0.0089 C 0 0 0 0 0 0 4.1429 -0.6894 -0.0004 N 0 0 0 0 0 0 3.5145 0.4836 -0.0622 N 0 0 0 0 0 0 2.1197 0.6105 -0.0723 C 0 0 0 0 0 0 1.3784 1.7765 -0.1188 C 0 0 0 0 0 0 0.0536 1.3637 -0.1263 N 0 0 0 0 0 0 -0.7528 1.9560 -0.2294 H 0 0 0 0 0 0 0.0463 0.0307 -0.0691 C 0 0 0 0 0 0 1.2614 -0.4933 -0.0258 N 0 0 0 0 0 0 1.7147 3.2122 -0.1860 C 0 0 0 0 0 0 2.8048 3.5979 -0.5833 O 0 0 0 0 0 0 0.8075 4.0788 0.2543 N 0 0 0 0 0 0 6.4195 0.3933 -0.0334 C 0 0 0 0 0 0 6.1651 1.5983 -0.0762 O 0 0 0 0 0 0 7.6470 -0.1464 -0.0130 N 0 0 0 0 0 0 7.5968 -1.5286 0.0647 N 0 0 0 0 0 0 4.7280 -3.3555 0.0320 H 0 0 0 0 0 0 6.4477 -4.0234 0.0785 H 0 0 0 0 0 0 4.0560 1.3489 -0.1265 H 0 0 0 0 0 0 -0.8548 -0.5656 -0.0722 H 0 0 0 0 0 0 -0.0304 3.7706 0.7119 H 0 0 0 0 0 0 1.0674 5.0526 0.2291 H 0 0 0 0 0 0 8.5331 0.3378 0.0041 H 0 0 0 0 0 0 8.2836 -2.0739 -0.4408 H 0 0 0 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 M END > ZINC03869003 > 38.6023 > 3.79573e-05 > 1 > ZINC03869003-1718 $$$$ ZINC03869005 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.4545 0.7576 0.0240 C 0 0 0 0 0 0 -0.4774 1.4069 1.0509 C 0 0 0 0 0 0 -0.0228 1.0963 2.3571 O 0 0 0 0 0 0 -0.7062 1.5737 3.4180 C 0 0 0 0 0 0 -1.7152 2.2727 3.3408 O 0 0 0 0 0 0 -0.1182 1.1705 4.6934 C 0 0 0 0 0 0 -0.4584 1.4111 6.0091 C 0 0 0 0 0 0 0.4619 0.7761 6.8516 N 0 0 0 0 0 0 1.3146 0.1821 6.0277 C 0 0 0 0 0 0 1.0206 0.3813 4.7421 N 0 0 0 0 0 0 1.5210 0.0316 3.9392 H 0 0 0 0 0 0 -1.5366 2.1602 6.4996 N 0 0 0 0 0 0 -1.7725 2.3288 7.7983 N 0 0 0 0 0 0 -2.7898 3.0352 8.1716 C 0 0 0 0 0 0 -3.1865 3.3155 9.5301 C 0 0 0 0 0 0 -4.2350 4.0427 9.6847 N 0 0 0 0 0 0 -4.6098 4.2973 8.3872 N 0 0 0 0 0 0 -3.8293 3.7527 7.4311 C 0 0 0 0 0 0 -3.9541 3.8343 6.2057 O 0 0 0 0 0 0 -5.7894 5.1137 8.1352 C 0 0 0 0 0 0 -2.4116 2.7824 10.5422 N 0 0 0 0 0 0 0.4699 -0.3265 0.1381 H 0 0 0 0 0 0 1.4753 1.1241 0.1332 H 0 0 0 0 0 0 0.1262 0.9816 -0.9911 H 0 0 0 0 0 0 -0.4949 2.4891 0.9125 H 0 0 0 0 0 0 -1.4973 1.0428 0.9175 H 0 0 0 0 0 0 2.1584 -0.4015 6.3667 H 0 0 0 0 0 0 -2.1578 2.5882 5.8103 H 0 0 0 0 0 0 -6.2578 5.4424 9.0636 H 0 0 0 0 0 0 -5.5203 5.9987 7.5572 H 0 0 0 0 0 0 -6.5258 4.5478 7.5634 H 0 0 0 0 0 0 -1.5978 2.2177 10.3335 H 0 0 0 0 0 0 -2.5976 2.9152 11.5221 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03869005 > 41.2441 > 0.000124786 > 1 > ZINC03869005-1719 $$$$ ZINC03869005 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.3139 0.8551 0.0541 C 0 0 0 0 0 0 -0.5831 1.4807 1.1256 C 0 0 0 0 0 0 -0.0858 1.1400 2.4124 O 0 0 0 0 0 0 -0.7325 1.5921 3.5035 C 0 0 0 0 0 0 -1.7404 2.2911 3.4804 O 0 0 0 0 0 0 -0.0746 1.1400 4.7525 C 0 0 0 0 0 0 -0.4123 1.3785 6.0580 C 0 0 0 0 0 0 1.4073 0.1164 6.0480 C 0 0 0 0 0 0 1.0507 0.3596 4.7731 N 0 0 0 0 0 0 1.5204 0.0310 3.9345 H 0 0 0 0 0 0 -1.4341 2.0888 6.5629 N 0 0 0 0 0 0 -1.6803 2.2640 7.8668 N 0 0 0 0 0 0 -2.7148 2.9825 8.1970 C 0 0 0 0 0 0 -3.1860 3.3139 9.5252 C 0 0 0 0 0 0 -4.2399 4.0450 9.5908 N 0 0 0 0 0 0 -4.5458 4.2525 8.2691 N 0 0 0 0 0 0 -3.7163 3.6742 7.3797 C 0 0 0 0 0 0 -3.7652 3.7038 6.1466 O 0 0 0 0 0 0 -5.7108 5.0591 7.9272 C 0 0 0 0 0 0 -2.4876 2.8334 10.6171 N 0 0 0 0 0 0 0.3318 -0.2319 0.1362 H 0 0 0 0 0 0 1.3385 1.2196 0.1315 H 0 0 0 0 0 0 -0.0495 1.1039 -0.9436 H 0 0 0 0 0 0 -0.6048 2.5657 1.0101 H 0 0 0 0 0 0 -1.6072 1.1203 1.0148 H 0 0 0 0 0 0 2.2520 -0.4684 6.3784 H 0 0 0 0 0 0 -2.0756 2.5315 5.8883 H 0 0 0 0 0 0 -6.2266 5.4208 8.8177 H 0 0 0 0 0 0 -5.4133 5.9243 7.3332 H 0 0 0 0 0 0 -6.4193 4.4740 7.3395 H 0 0 0 0 0 0 -1.6627 2.2612 10.5534 H 0 0 0 0 0 0 -2.7767 3.0371 11.5629 H 0 0 0 0 0 0 0.5118 0.7401 6.8353 N 0 3 0 0 0 0 0.4977 0.7532 7.8483 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 9 1 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 33 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC03869005 > 88.3713 > 7.17993e-05 > 1 > ZINC03869005-1720 $$$$ ZINC03869083 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.3872 -5.3764 0.0649 C 0 0 0 0 0 0 -0.4055 -4.1553 0.0139 N 0 0 0 0 0 0 0.0996 -2.9050 0.0345 C 0 0 0 0 0 0 1.2843 -2.5600 0.0970 O 0 0 0 0 0 0 -1.0761 -2.0315 -0.0344 C 0 0 0 0 0 0 -1.2074 -0.7409 -0.0490 N 0 0 0 0 0 0 -0.1091 0.0156 0.0098 N 0 0 0 0 0 0 -0.0892 1.3615 0.0125 C 0 0 0 0 0 0 -1.2746 2.1284 -0.0847 C 0 0 0 0 0 0 -1.2119 3.5363 -0.0807 C 0 0 0 0 0 0 0.0357 4.1778 0.0244 C 0 0 0 0 0 0 1.2220 3.4259 0.1185 C 0 0 0 0 0 0 1.1563 2.0178 0.1134 C 0 0 0 0 0 0 0.1010 5.9673 0.0073 S 0 0 0 0 0 0 -0.7541 6.4991 1.0756 O 0 0 0 0 0 0 1.5007 6.3880 -0.1356 O 0 0 0 0 0 0 -0.6578 6.3557 -1.4624 N 0 0 0 0 0 0 -2.1339 -3.0140 -0.0861 C 0 0 0 0 0 0 -1.7743 -4.2476 -0.0599 N 0 0 0 0 0 0 -3.4358 -2.5563 -0.1582 N 0 0 0 0 0 0 0.9741 -5.4085 0.9836 H 0 0 0 0 0 0 -0.2416 -6.2668 0.0312 H 0 0 0 0 0 0 1.0776 -5.4151 -0.7786 H 0 0 0 0 0 0 0.7943 -0.4571 0.0717 H 0 0 0 0 0 0 -2.2372 1.6459 -0.1631 H 0 0 0 0 0 0 -2.1102 4.1317 -0.1547 H 0 0 0 0 0 0 2.1741 3.9305 0.1960 H 0 0 0 0 0 0 2.0712 1.4477 0.1885 H 0 0 0 0 0 0 -0.0123 6.1540 -2.2224 H 0 0 0 0 0 0 -0.8883 7.3466 -1.4437 H 0 0 0 0 0 0 -3.6530 -1.5700 -0.1677 H 0 0 0 0 0 0 -4.2361 -3.1664 -0.1914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03869083 > 40.7378 > 0.000106854 > 1 > ZINC03869083-1721 $$$$ ZINC03869084 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -5.2968 7.0470 8.5280 C 0 0 0 0 0 0 -4.7545 5.8965 7.8174 N 0 0 0 0 0 0 -3.7148 5.9418 6.9596 C 0 0 0 0 0 0 -3.0534 6.9286 6.6305 O 0 0 0 0 0 0 -3.5446 4.5664 6.4991 C 0 0 0 0 0 0 -2.6702 4.1241 5.6455 N 0 0 0 0 0 0 -2.7323 2.8909 5.1267 N 0 0 0 0 0 0 -1.7567 2.3628 4.3625 C 0 0 0 0 0 0 -2.0691 1.2841 3.5070 C 0 0 0 0 0 0 -1.0692 0.7057 2.6994 C 0 0 0 0 0 0 0.2459 1.2032 2.7522 C 0 0 0 0 0 0 0.5717 2.2766 3.6022 C 0 0 0 0 0 0 -0.4302 2.8547 4.4073 C 0 0 0 0 0 0 1.4985 0.4600 1.7109 S 0 0 0 0 0 0 1.3846 -1.0023 1.7788 O 0 0 0 0 0 0 2.7777 1.1417 1.9452 O 0 0 0 0 0 0 1.0004 0.9158 0.1526 N 0 0 0 0 0 0 -4.5915 3.9058 7.2738 C 0 0 0 0 0 0 -5.3065 4.6598 8.0283 N 0 0 0 0 0 0 -4.7310 2.5326 7.1915 N 0 0 0 0 0 0 -5.5971 7.8218 7.8214 H 0 0 0 0 0 0 -6.1672 6.7778 9.1275 H 0 0 0 0 0 0 -4.5424 7.4705 9.1920 H 0 0 0 0 0 0 -3.6467 2.4751 4.9959 H 0 0 0 0 0 0 -3.0741 0.8922 3.4550 H 0 0 0 0 0 0 -1.2960 -0.1181 2.0380 H 0 0 0 0 0 0 1.5844 2.6514 3.6358 H 0 0 0 0 0 0 -0.1713 3.6780 5.0581 H 0 0 0 0 0 0 1.2158 1.9013 0.0190 H 0 0 0 0 0 0 1.5102 0.3466 -0.5193 H 0 0 0 0 0 0 -3.9309 1.9849 6.9050 H 0 0 0 0 0 0 -5.3466 2.0443 7.8229 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03869084 > 50.886 > 0.000120719 > 1 > ZINC03869084-1722 $$$$ ZINC03869111 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 5.2642 -1.0723 -1.0911 C 0 0 0 0 0 0 3.8639 -0.6926 -0.9815 N 0 0 0 0 0 0 3.3153 0.3695 -1.5761 C 0 0 0 0 0 0 3.9470 1.1476 -2.2885 O 0 0 0 0 0 0 1.8606 0.5237 -1.2951 C 0 0 0 0 0 0 1.0921 1.5406 -1.8045 C 0 0 0 0 0 0 -0.5666 1.4333 -1.2848 S 0 0 0 0 0 0 -0.1423 -0.0165 -0.3812 C 0 0 0 0 0 0 1.1385 -0.3618 -0.4785 N 0 0 0 0 0 0 -1.0570 -0.7340 0.3717 N 0 0 0 0 0 0 -2.3941 -0.3732 0.6520 N 0 0 2 0 0 0 -3.2317 -1.1916 -0.2394 C 0 0 0 0 0 0 -4.6959 -1.0217 0.1887 C 0 0 0 0 0 0 -5.3040 0.3880 0.3155 C 0 0 1 0 0 0 -4.7578 0.9374 1.0827 H 0 0 0 0 0 0 -5.3037 1.1828 -1.0126 C 0 0 1 0 0 0 -5.6846 0.5663 -1.8293 H 0 0 0 0 0 0 -6.1063 2.4958 -0.9502 C 0 0 0 0 0 0 -5.7910 3.2875 -2.0923 O 0 0 0 0 0 0 -4.0103 1.6283 -1.3495 O 0 0 0 0 0 0 -6.6410 0.2253 0.7561 O 0 0 0 0 0 0 -5.3933 -2.0082 0.4443 O 0 0 0 0 0 0 5.5304 -1.2650 -2.1315 H 0 0 0 0 0 0 5.9094 -0.2765 -0.7156 H 0 0 0 0 0 0 5.4602 -1.9753 -0.5132 H 0 0 0 0 0 0 3.2289 -1.2475 -0.4242 H 0 0 0 0 0 0 1.4204 2.3384 -2.4539 H 0 0 0 0 0 0 -0.6570 -1.4954 0.9027 H 0 0 0 0 0 0 -2.5284 0.6146 0.4255 H 0 0 0 0 0 0 -2.9614 -2.2449 -0.1553 H 0 0 0 0 0 0 -7.1775 2.2877 -0.9196 H 0 0 0 0 0 0 -5.8628 3.0546 -0.0446 H 0 0 0 0 0 0 -6.3532 4.0503 -2.0915 H 0 0 0 0 0 0 -4.2000 2.3901 -1.8989 H 0 0 0 0 0 0 -6.7242 -0.7159 0.8961 H 0 0 0 0 0 0 -3.1018 -0.8789 -1.2761 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 12 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 22 2 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03869111 > 14_R_21_13_16_15 > 16_R_20_14_18_17 > 17.3132 > 9.69256e-05 > 1 > 11_S_10_12_29 > 14_R_21_13_16_15 > 16_R_20_14_18_17 > 11_S_10_12_29 > 14_R_21_13_16_15 > 16_R_20_14_18_17 > ZINC03869111-1723 $$$$ ZINC03869205 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.2469 1.4211 -0.2687 C 0 0 0 0 0 0 -0.4018 0.2049 0.3814 C 0 0 0 0 0 0 -1.5868 -0.0644 0.1869 O 0 0 0 0 0 0 0.4685 -0.6526 1.3180 C 0 0 0 0 0 0 1.1163 -0.1023 2.2139 O 0 0 0 0 0 0 0.5172 -2.1585 1.1111 C 0 0 0 0 0 0 0.1543 -2.7708 0.0397 N 0 0 0 0 0 0 0.1729 -4.2273 -0.0198 C 0 0 2 0 0 0 -0.7911 -4.5834 0.3529 H 0 0 0 0 0 0 1.3001 -4.8301 0.8287 C 0 0 1 0 0 0 2.2780 -4.4724 0.4962 H 0 0 0 0 0 0 0.9408 -6.8877 -0.4418 C 0 0 0 0 0 0 0.5394 -6.1759 -1.5235 N 0 0 0 0 0 0 0.2788 -4.7709 -1.4507 C 0 0 0 0 0 0 0.1026 -4.1162 -2.4730 O 0 0 0 0 0 0 1.0366 -8.2254 -0.5144 N 0 0 0 0 0 0 1.0287 -4.4013 2.1894 N 0 0 2 0 0 0 1.1662 -2.9411 2.2951 C 0 0 2 0 0 0 2.2262 -2.6753 2.3098 H 0 0 0 0 0 0 0.6155 -2.6808 3.5721 O 0 0 0 0 0 0 2.0402 -4.9832 3.0487 O 0 0 0 0 0 0 1.0249 1.1106 -0.9653 H 0 0 0 0 0 0 -0.4987 1.9984 -0.8153 H 0 0 0 0 0 0 0.6920 2.0637 0.4912 H 0 0 0 0 0 0 0.4898 -6.6410 -2.4165 H 0 0 0 0 0 0 1.3454 -8.7735 0.2802 H 0 0 0 0 0 0 0.7781 -8.7506 -1.3417 H 0 0 0 0 0 0 0.8365 -1.7873 3.8158 H 0 0 0 0 0 0 1.7003 -4.7390 3.9079 H 0 0 0 0 0 0 1.2736 -6.2868 0.7172 N 0 3 0 0 0 0 1.5746 -6.7688 1.5562 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 18 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 30 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 30 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC03869205 > 8_R_7_14_10_9 > 10_R_17_30_8_11 > 17_R_21_18_10 > 18_R_20_17_6_19 > 57.5237 > 8.97716e-05 > 1 > 8_R_7_14_10_9 > 10_R_17_30_8_11 > 17_R_21_18_10 > 18_R_20_17_6_19 > 8_R_7_14_10_9 > 10_R_17_30_8_11 > 17_R_21_18_10 > 18_R_20_17_6_19 > ZINC03869205-1724 $$$$ ZINC03869699 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 5.4126 2.5852 -1.0490 C 0 0 0 0 0 0 4.0722 1.9077 -0.7130 C 0 0 1 0 0 0 4.0418 0.9462 -1.2295 H 0 0 0 0 0 0 3.8545 1.6661 0.7909 C 0 0 2 0 0 0 4.6389 1.0212 1.1902 H 0 0 0 0 0 0 2.4800 1.0198 1.0453 C 0 0 1 0 0 0 2.2637 1.0538 2.1147 H 0 0 0 0 0 0 1.3325 1.7224 0.2814 C 0 0 1 0 0 0 1.0535 2.6170 0.8419 H 0 0 0 0 0 0 1.7374 2.1766 -1.1465 C 0 0 1 0 0 0 1.0598 2.9539 -1.5067 H 0 0 0 0 0 0 3.0021 2.7559 -1.1368 O 0 0 0 0 0 0 1.6380 1.1031 -2.0590 O 0 0 0 0 0 0 0.1926 0.8135 0.1564 N 0 0 1 0 0 0 -1.3365 1.5261 0.0179 S 0 0 0 0 0 0 -2.3056 0.4357 -0.1156 O 0 0 0 0 0 0 -1.4460 2.5145 1.0955 O 0 0 0 0 0 0 -1.4159 2.3747 -1.4074 O 0 0 0 0 0 0 2.5054 -0.3516 0.7005 O 0 0 0 0 0 0 3.9414 2.9156 1.4509 O 0 0 0 0 0 0 5.6872 2.4484 -2.4324 O 0 0 0 0 0 0 5.4040 3.6383 -0.7649 H 0 0 0 0 0 0 6.2201 2.1081 -0.4918 H 0 0 0 0 0 0 2.0445 1.3858 -2.8677 H 0 0 0 0 0 0 0.3600 0.2975 -0.7109 H 0 0 0 0 0 0 -2.2251 2.1158 -1.8178 H 0 0 0 0 0 0 1.6011 -0.6342 0.7433 H 0 0 0 0 0 0 3.4720 3.5393 0.9129 H 0 0 0 0 0 0 6.4974 2.8954 -2.6271 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 M END > ZINC03869699 > 2_S_12_4_1_3 > 4_S_20_2_6_5 > 6_R_19_4_8_7 > 8_S_14_10_6_9 > 10_R_12_13_8_11 > -69.7934 > 0.000143208 > 1 > 2_S_12_4_1_3 > 4_S_20_2_6_5 > 6_R_19_4_8_7 > 8_S_14_10_6_9 > 10_R_12_13_8_11 > 14_S_15_8_25 > 2_S_12_4_1_3 > 4_S_20_2_6_5 > 6_R_19_4_8_7 > 8_S_14_10_6_9 > 10_R_12_13_8_11 > 14_S_15_8_25 > ZINC03869699-1725 $$$$ ZINC03869857 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.3235 2.0814 0.6058 C 0 0 0 0 0 0 1.0239 3.5789 0.5302 C 0 0 0 0 0 0 -0.1349 4.0359 0.2722 N 0 0 0 0 0 0 -1.2309 3.1787 0.0634 C 0 0 0 0 0 0 -1.1215 1.8193 0.1536 C 0 0 0 0 0 0 -2.2463 1.0371 -0.0543 N 0 0 0 0 0 0 -2.1592 0.0391 0.0203 H 0 0 0 0 0 0 -3.4559 1.6460 -0.3500 C 0 0 0 0 0 0 -3.6306 2.9177 -0.4544 N 0 0 0 0 0 0 -2.5461 3.7825 -0.2603 C 0 0 0 0 0 0 -2.6928 5.0007 -0.3601 O 0 0 0 0 0 0 -4.5187 0.8008 -0.5385 N 0 0 0 0 0 0 0.1237 1.2619 0.4519 N 0 0 0 0 0 0 2.1932 4.5278 0.7539 C 0 0 2 0 0 0 3.1248 4.0206 0.4970 H 0 0 0 0 0 0 2.2602 5.0606 2.2037 C 0 0 1 0 0 0 1.3187 5.5479 2.4701 H 0 0 0 0 0 0 2.6290 4.0113 3.2664 C 0 0 0 0 0 0 2.9383 4.7241 4.4388 O 0 0 0 0 0 0 3.2876 6.0377 2.2109 O 0 0 0 0 0 0 2.0668 5.6718 -0.0780 O 0 0 0 0 0 0 1.7961 1.8501 1.5600 H 0 0 0 0 0 0 2.0347 1.8243 -0.1801 H 0 0 0 0 0 0 -5.4243 1.1933 -0.7554 H 0 0 0 0 0 0 -4.5253 -0.2032 -0.4841 H 0 0 0 0 0 0 0.2569 0.2637 0.5122 H 0 0 0 0 0 0 1.8113 3.3157 3.4582 H 0 0 0 0 0 0 3.5046 3.4360 2.9623 H 0 0 0 0 0 0 3.3465 5.5256 4.1159 H 0 0 0 0 0 0 3.1892 6.4784 1.3690 H 0 0 0 0 0 0 1.1313 5.7547 -0.2524 H 0 0 0 0 0 0 1 13 1 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 14 1 0 0 0 3 4 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC03869857 > 14_R_21_16_2_15 > 16_R_20_14_18_17 > 25.8813 > 9.01442e-05 > 1 > 14_R_21_16_2_15 > 16_R_20_14_18_17 > 14_R_21_16_2_15 > 16_R_20_14_18_17 > ZINC03869857-1726 $$$$ ZINC03870190 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.2618 0.6268 -0.7985 C 0 0 0 0 0 0 3.3543 0.3966 -0.0664 C 0 0 0 0 0 0 3.3480 1.1645 1.2307 C 0 0 1 0 0 0 4.0481 2.0012 1.1757 H 0 0 0 0 0 0 1.8746 1.6173 1.3236 C 0 0 2 0 0 0 1.3279 0.8941 1.9348 H 0 0 0 0 0 0 1.3276 1.5992 -0.1186 C 0 0 2 0 0 0 1.4435 2.5775 -0.5910 H 0 0 0 0 0 0 -0.7851 1.3142 -1.4205 C 0 0 0 0 0 0 -2.2432 0.8955 -1.3162 C 0 0 0 0 0 0 -3.2436 1.3879 -0.5812 C 0 0 0 0 0 0 -4.4456 0.6410 -0.8929 C 0 0 0 0 0 0 -5.5552 0.9044 -0.3242 N 0 0 0 0 0 0 -5.5510 1.9561 0.6079 C 0 0 0 0 0 0 -4.5357 2.6923 0.9735 N 0 0 0 0 0 0 -3.2776 2.4604 0.4010 C 0 0 0 0 0 0 -2.2641 3.0860 0.7139 O 0 0 0 0 0 0 -6.7495 2.2444 1.2082 N 0 0 0 0 0 0 -4.0927 -0.3461 -1.8744 N 0 0 0 0 0 0 -2.8584 -0.1790 -2.1153 C 0 0 0 0 0 0 1.6996 2.8853 1.8939 O 0 0 0 0 0 0 3.6285 0.3175 2.3178 O 0 0 0 0 0 0 2.0858 0.2127 -1.7815 H 0 0 0 0 0 0 4.1825 -0.2342 -0.3611 H 0 0 0 0 0 0 -0.7427 2.3500 -1.7629 H 0 0 0 0 0 0 -0.2862 0.7063 -2.1773 H 0 0 0 0 0 0 -6.8706 2.9859 1.8829 H 0 0 0 0 0 0 -7.6085 1.7538 1.0020 H 0 0 0 0 0 0 -2.2622 -0.7481 -2.8342 H 0 0 0 0 0 0 2.1433 2.8925 2.7355 H 0 0 0 0 0 0 4.5677 0.2538 2.4398 H 0 0 0 0 0 0 -0.0886 1.1840 -0.1182 N 0 3 0 0 0 0 -0.5372 1.8111 0.5436 H 0 0 0 0 0 0 -0.1529 0.2427 0.2427 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 21 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 9 32 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 M CHG 1 32 1 M END > ZINC03870190 > 3_S_22_5_2_4 > 5_S_21_3_7_6 > 7_R_32_5_1_8 > 20.0003 > 0.000147275 > 1 > 3_S_22_5_2_4 > 5_S_21_3_7_6 > 7_R_32_5_1_8 > 3_S_22_5_2_4 > 5_S_21_3_7_6 > 7_R_32_5_1_8 > ZINC03870190-1727 $$$$ ZINC03870528 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.8253 -4.1626 -3.6821 C 0 0 0 0 0 0 -2.2650 -2.8617 -3.2952 N 0 0 0 0 0 0 -1.5495 -2.1257 -4.2432 C 0 0 0 0 0 0 -1.0212 -0.9349 -3.8913 C 0 0 0 0 0 0 -1.2273 -0.4861 -2.5604 C 0 0 0 0 0 0 -1.9033 -1.1446 -1.6508 N 0 0 0 0 0 0 -2.4504 -2.3601 -1.9721 C 0 0 0 0 0 0 -3.0802 -2.9974 -1.1334 O 0 0 0 0 0 0 -0.5587 0.7674 -2.5160 N 0 0 0 0 0 0 -0.0615 0.9683 -3.8546 C 0 0 0 0 0 0 -0.3011 -0.0265 -4.6491 N 0 0 0 0 0 0 -0.5937 1.7868 -1.4149 C 0 0 1 0 0 0 -1.5971 2.2115 -1.4728 H 0 0 0 0 0 0 -0.2452 1.1671 -0.0444 C 0 0 1 0 0 0 -0.2061 0.0792 -0.0941 H 0 0 0 0 0 0 1.1295 1.7621 0.2884 C 0 0 1 0 0 0 1.7988 0.9967 0.6849 H 0 0 0 0 0 0 1.6228 2.2761 -1.0730 C 0 0 1 0 0 0 2.0161 1.4281 -1.6381 H 0 0 0 0 0 0 0.4113 2.7224 -1.6679 O 0 0 0 0 0 0 2.6567 3.4132 -1.0498 C 0 0 0 0 0 0 3.3178 3.4749 -2.2997 O 0 0 0 0 0 0 1.0093 2.8080 1.2610 O 0 0 0 0 0 0 -1.1345 1.5791 0.9655 O 0 0 0 0 0 0 -1.3939 -2.6127 -5.5316 N 0 0 0 0 0 0 -2.0408 -4.8151 -4.0660 H 0 0 0 0 0 0 -3.3012 -4.6948 -2.8576 H 0 0 0 0 0 0 -3.5802 -4.0313 -4.4572 H 0 0 0 0 0 0 0.4602 1.8985 -4.0887 H 0 0 0 0 0 0 2.1778 4.3660 -0.8184 H 0 0 0 0 0 0 3.4082 3.2282 -0.2817 H 0 0 0 0 0 0 3.8030 4.2854 -2.3506 H 0 0 0 0 0 0 1.8668 3.0050 1.6084 H 0 0 0 0 0 0 -0.6550 2.3023 1.3717 H 0 0 0 0 0 0 -0.9719 -2.0152 -6.2301 H 0 0 0 0 0 0 -1.9323 -3.3933 -5.8729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 25 36 1 0 0 0 M END > ZINC03870528 > 12_R_20_9_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 35.1536 > 0.000128229 > 1 > 12_R_20_9_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 12_R_20_9_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > ZINC03870528-1728 $$$$ ZINC03871205 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 3.8783 1.4551 0.7936 C 0 0 0 0 0 0 4.5979 1.7367 -0.2986 N 0 0 0 0 0 0 3.7624 2.0349 -1.3374 C 0 0 0 0 0 0 2.3382 2.0326 -1.3363 C 0 0 0 0 0 0 1.7386 1.7006 -0.0940 C 0 0 0 0 0 0 2.5544 1.4208 0.9468 N 0 0 0 0 0 0 1.8529 2.3667 -2.5957 N 0 0 0 0 0 0 2.9808 2.5517 -3.2741 C 0 0 0 0 0 0 4.1457 2.3797 -2.6197 N 0 0 0 0 0 0 5.5472 2.5971 -3.1011 C 0 0 1 0 0 0 5.9005 3.4382 -2.5024 H 0 0 0 0 0 0 6.4401 1.3335 -2.9708 C 0 0 2 0 0 0 7.2745 1.5466 -2.3004 H 0 0 0 0 0 0 6.9016 1.0867 -4.4027 C 0 0 1 0 0 0 6.9608 0.0216 -4.6339 H 0 0 0 0 0 0 5.8067 1.7783 -5.2319 C 0 0 1 0 0 0 4.9292 1.1281 -5.2589 H 0 0 0 0 0 0 5.5020 2.9313 -4.4591 O 0 0 0 0 0 0 6.2034 2.2019 -6.6531 C 0 0 0 0 0 0 5.0494 2.6284 -7.3452 O 0 0 0 0 0 0 8.1859 1.6548 -4.6198 O 0 0 0 0 0 0 5.7635 0.1830 -2.5032 O 0 0 0 0 0 0 4.4476 1.2128 1.6788 H 0 0 0 0 0 0 2.9549 2.8489 -4.3116 H 0 0 0 0 0 0 6.9423 3.0041 -6.6298 H 0 0 0 0 0 0 6.6415 1.3627 -7.1938 H 0 0 0 0 0 0 4.6204 3.2718 -6.7967 H 0 0 0 0 0 0 8.5394 1.2941 -5.4172 H 0 0 0 0 0 0 5.3957 0.4125 -1.6516 H 0 0 0 0 0 0 0.0209 1.6421 0.1465 S 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 26 1 0 0 0 20 27 1 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 M CHG 1 30 -1 M END > ZINC03871205 > 10_R_18_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > 8.35876 > 0.000146531 > 1 > 10_R_18_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > 10_R_18_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > ZINC03871205-1729 $$$$ ZINC03871421 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.5820 2.2769 0.3319 C 0 0 0 0 0 0 3.4801 3.7189 0.2873 C 0 0 0 0 0 0 2.3004 4.3028 0.0044 C 0 0 0 0 0 0 1.1630 3.5688 -0.2502 O 0 0 0 0 0 0 1.2333 2.1921 -0.2153 C 0 0 0 0 0 0 0.1183 1.4784 -0.4665 C 0 0 0 0 0 0 0.1386 0.0008 -0.4454 C 0 0 0 0 0 0 -0.8760 -0.6448 -0.7072 O 0 0 0 0 0 0 1.4236 -0.6725 -0.1182 C 0 0 0 0 0 0 2.5314 0.0753 0.1210 C 0 0 0 0 0 0 2.4955 1.5263 0.0878 C 0 0 0 0 0 0 1.3690 -2.0518 -0.1095 O 0 0 0 0 0 0 2.5687 -2.7876 -0.0240 C 0 0 2 0 0 0 3.2105 -2.4352 -0.8448 H 0 0 0 0 0 0 2.2342 -4.2787 -0.1628 C 0 0 2 0 0 0 1.5902 -4.5603 0.6729 H 0 0 0 0 0 0 3.5284 -5.1017 -0.1351 C 0 0 1 0 0 0 4.1082 -4.8772 -1.0325 H 0 0 0 0 0 0 4.3740 -4.7561 1.0987 C 0 0 1 0 0 0 5.3541 -5.2227 0.9880 H 0 0 0 0 0 0 4.5665 -3.2231 1.2191 C 0 0 1 0 0 0 5.1603 -2.8737 0.3722 H 0 0 0 0 0 0 3.2746 -2.5925 1.1777 O 0 0 0 0 0 0 5.2468 -2.7684 2.5173 C 0 0 0 0 0 0 5.6045 -1.3870 2.4535 O 0 0 0 0 0 0 3.7578 -5.3207 2.2495 O 0 0 0 0 0 0 3.2045 -6.4901 -0.1347 O 0 0 0 0 0 0 1.5352 -4.5016 -1.3842 O 0 0 0 0 0 0 2.1679 5.6311 -0.0446 O 0 0 0 0 0 0 4.5299 1.8133 0.5660 H 0 0 0 0 0 0 4.3520 4.3268 0.4825 H 0 0 0 0 0 0 -0.8163 1.9682 -0.6910 H 0 0 0 0 0 0 3.4763 -0.3855 0.3633 H 0 0 0 0 0 0 4.5826 -2.9359 3.3669 H 0 0 0 0 0 0 6.1462 -3.3585 2.6966 H 0 0 0 0 0 0 5.8571 -1.0965 3.3413 H 0 0 0 0 0 0 3.4697 -6.2073 1.9676 H 0 0 0 0 0 0 2.5672 -6.6092 -0.8597 H 0 0 0 0 0 0 0.7451 -3.9361 -1.3595 H 0 0 0 0 0 0 1.2634 5.8104 -0.2518 H 0 0 0 0 0 0 1 11 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 27 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 28 39 1 0 0 0 29 40 1 0 0 0 M END > ZINC03871421 > 13_R_12_23_15_14 > 15_S_28_13_17_16 > 17_R_27_15_19_18 > 19_R_26_17_21_20 > 21_S_23_19_24_22 > 26.6104 > 0.000109276 > 1 > 13_R_12_23_15_14 > 15_S_28_13_17_16 > 17_R_27_15_19_18 > 19_R_26_17_21_20 > 21_S_23_19_24_22 > 13_R_12_23_15_14 > 15_S_28_13_17_16 > 17_R_27_15_19_18 > 19_R_26_17_21_20 > 21_S_23_19_24_22 > ZINC03871421-1730 $$$$ ZINC03871728 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.9666 1.1195 -1.3512 C 0 0 0 0 0 0 1.1932 1.1973 -0.0243 C 0 0 2 0 0 0 0.5664 2.0911 -0.0431 H 0 0 0 0 0 0 2.0970 1.2300 1.2355 C 0 0 2 0 0 0 2.5547 0.2526 1.3952 H 0 0 0 0 0 0 1.3065 1.6252 2.4756 C 0 0 0 0 0 0 0.6318 0.6590 3.2630 C 0 0 0 0 0 0 -0.0870 1.0016 4.3612 N 0 0 0 0 0 0 -0.1231 2.3250 4.6426 C 0 0 0 0 0 0 0.5386 3.3010 3.8625 C 0 0 0 0 0 0 1.2606 2.9515 2.7674 N 0 0 0 0 0 0 0.4094 4.7505 4.2960 C 0 0 0 0 0 0 0.9722 5.6279 3.6402 O 0 0 0 0 0 0 -0.3543 5.0342 5.4389 N 0 0 0 0 0 0 -0.9166 4.0599 6.0760 C 0 0 0 0 0 0 -0.8188 2.7305 5.7084 N 0 0 0 0 0 0 -1.2600 1.9727 6.2017 H 0 0 0 0 0 0 -1.6677 4.3173 7.1947 N 0 0 0 0 0 0 3.1460 2.1506 1.0317 O 0 0 0 0 0 0 0.3574 0.0564 0.0228 O 0 0 0 0 0 0 1.2874 1.0409 -2.2006 H 0 0 0 0 0 0 2.5685 2.0156 -1.5077 H 0 0 0 0 0 0 2.6433 0.2652 -1.3753 H 0 0 0 0 0 0 0.6673 -0.3904 3.0093 H 0 0 0 0 0 0 -2.1532 3.6493 7.7708 H 0 0 0 0 0 0 -1.7798 5.2688 7.5168 H 0 0 0 0 0 0 2.8096 2.9779 1.3627 H 0 0 0 0 0 0 0.8727 -0.7054 -0.1971 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 M END > ZINC03871728 > 2_R_20_4_1_3 > 4_S_19_2_6_5 > -12.1603 > 8.4738e-05 > 1 > 2_R_20_4_1_3 > 4_S_19_2_6_5 > 2_R_20_4_1_3 > 4_S_19_2_6_5 > ZINC03871728-1731 $$$$ ZINC03871875 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.1336 1.3931 -0.0894 C 0 0 0 0 0 0 -0.6307 1.2252 1.1362 N 0 0 0 0 0 0 0.0354 1.0349 2.4243 C 0 0 0 0 0 0 -1.1003 0.8209 3.4533 C 0 0 1 0 0 0 -1.2640 1.7292 4.0349 H 0 0 0 0 0 0 -2.2793 0.6259 2.5457 C 0 0 0 0 0 0 -1.9308 0.9009 1.2298 C 0 0 0 0 0 0 -2.8806 0.7991 0.1977 C 0 0 0 0 0 0 -4.1979 0.4077 0.5277 C 0 0 0 0 0 0 -4.5568 0.1167 1.8729 C 0 0 0 0 0 0 -3.5794 0.2282 2.8987 C 0 0 0 0 0 0 -5.8946 -0.2762 2.1351 N 0 0 0 0 0 0 -6.1976 -0.5808 3.3053 N 0 0 0 0 0 0 -7.6257 -0.9822 3.4898 C 0 0 0 0 0 0 -8.4431 -0.9941 2.5709 O 0 0 0 0 0 0 -7.9248 -1.3232 4.7388 N 0 0 0 0 0 0 -5.1254 0.3080 -0.4713 O 0 0 0 0 0 0 -0.8560 -0.2701 4.3174 O 0 0 0 0 0 0 0.1304 0.4697 -0.6700 H 0 0 0 0 0 0 1.1694 1.6580 0.1256 H 0 0 0 0 0 0 -0.2982 2.1849 -0.7028 H 0 0 0 0 0 0 0.6685 0.1492 2.3513 H 0 0 0 0 0 0 0.6658 1.8861 2.6842 H 0 0 0 0 0 0 -2.6132 1.0093 -0.8265 H 0 0 0 0 0 0 -3.8002 0.0138 3.9333 H 0 0 0 0 0 0 -7.2067 -1.2980 5.4458 H 0 0 0 0 0 0 -8.8656 -1.6105 4.9580 H 0 0 0 0 0 0 -5.9658 0.0254 -0.1408 H 0 0 0 0 0 0 -0.0633 -0.0969 4.7999 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 18 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC03871875 > 4_R_18_3_6_5 > 7.2937 > 8.94696e-05 > 1 > 4_R_18_3_6_5 > 4_R_18_3_6_5 > ZINC03871875-1732 $$$$ ZINC03871877 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.7819 -1.9092 0.4058 C 0 0 0 0 0 0 1.2788 -0.5723 0.1253 N 0 0 0 0 0 0 2.1991 0.5786 0.0983 C 0 0 1 0 0 0 2.7940 0.5714 -0.8108 H 0 0 0 0 0 0 1.3197 1.8512 0.1531 C 0 0 0 0 0 0 -0.0721 1.2858 0.1315 C 0 0 0 0 0 0 -1.2280 1.9727 0.1240 C 0 0 0 0 0 0 -2.5474 1.2912 0.1238 C 0 0 0 0 0 0 -3.5499 2.0970 0.0437 N 0 0 0 0 0 0 -4.8443 1.6426 -0.0907 C 0 0 0 0 0 0 -5.7426 1.8300 0.7228 O 0 0 0 0 0 0 -5.1034 1.0630 -1.2620 N 0 0 0 0 0 0 -2.4820 -0.2598 0.2296 C 0 0 0 0 0 0 -3.4882 -0.9674 0.3220 O 0 0 0 0 0 0 -1.1456 -0.8958 0.2153 C 0 0 0 0 0 0 -0.0295 -0.1446 0.1518 C 0 0 0 0 0 0 3.4522 0.6085 1.4587 S 0 0 0 0 0 0 4.0315 1.9542 1.3453 O 0 0 0 0 0 0 2.6493 0.3795 2.6685 O 0 0 0 0 0 0 1.0948 -2.6771 0.0537 H 0 0 0 0 0 0 2.7429 -2.0694 -0.0839 H 0 0 0 0 0 0 1.9258 -2.0378 1.4797 H 0 0 0 0 0 0 1.5096 2.5122 -0.6912 H 0 0 0 0 0 0 1.4768 2.4082 1.0785 H 0 0 0 0 0 0 -1.2374 3.0519 0.1247 H 0 0 0 0 0 0 -4.3841 0.9543 -1.9560 H 0 0 0 0 0 0 -6.0308 0.7010 -1.4160 H 0 0 0 0 0 0 -1.0980 -1.9718 0.2516 H 0 0 0 0 0 0 4.3593 -0.4927 1.1041 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 24 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03871877 > 3_R_17_2_5_4 > -18.3396 > 7.09999e-05 > 1 > 3_R_17_2_5_4 > 3_R_17_2_5_4 > ZINC03871877-1733 $$$$ ZINC03872996 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 2.8945 3.8470 -2.6438 C 0 0 0 0 0 0 3.3947 3.2590 -1.3031 C 0 0 2 0 0 0 4.3331 3.7656 -1.0669 H 0 0 0 0 0 0 3.6781 1.7315 -1.3222 C 0 0 1 0 0 0 4.3385 1.5018 -0.4839 H 0 0 0 0 0 0 2.4164 0.8411 -1.2201 C 0 0 1 0 0 0 2.7183 -0.1843 -0.9973 H 0 0 0 0 0 0 1.4011 1.3101 -0.1504 C 0 0 1 0 0 0 1.7721 1.0290 0.8380 H 0 0 0 0 0 0 1.1519 2.8332 -0.1989 C 0 0 2 0 0 0 0.5486 3.1217 -1.0619 H 0 0 0 0 0 0 2.4271 3.5358 -0.2419 N 0 0 0 0 0 0 2.6077 4.2811 0.8536 C 0 0 0 0 0 0 3.6139 4.9040 1.1926 O 0 0 0 0 0 0 1.3261 4.1404 1.6844 C 0 0 0 0 0 0 1.0963 4.6818 2.7627 O 0 0 0 0 0 0 0.5315 3.2996 1.0291 N 0 0 0 0 0 0 0.1752 0.6429 -0.4155 O 0 0 0 0 0 0 1.7517 0.8128 -2.4729 O 0 0 0 0 0 0 4.3107 1.3236 -2.5140 O 0 0 0 0 0 0 2.5598 5.2146 -2.4927 O 0 0 0 0 0 0 3.6751 3.7580 -3.4011 H 0 0 0 0 0 0 2.0237 3.3148 -3.0252 H 0 0 0 0 0 0 -0.3861 3.0196 1.3372 H 0 0 0 0 0 0 0.2273 -0.2397 -0.0731 H 0 0 0 0 0 0 0.8364 0.6518 -2.2534 H 0 0 0 0 0 0 3.5910 1.0270 -3.0679 H 0 0 0 0 0 0 2.4686 5.6073 -3.3492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 24 1 0 0 0 18 25 1 0 0 0 19 26 1 0 0 0 20 27 1 0 0 0 21 28 1 0 0 0 M END > ZINC03872996 > 2_R_12_4_1_3 > 4_S_20_6_2_5 > 6_S_19_8_4_7 > 8_R_18_6_10_9 > 10_S_12_17_8_11 > 28.8928 > 0.000146978 > 1 > 2_R_12_4_1_3 > 4_S_20_6_2_5 > 6_S_19_8_4_7 > 8_R_18_6_10_9 > 10_S_12_17_8_11 > 2_R_12_4_1_3 > 4_S_20_6_2_5 > 6_S_19_8_4_7 > 8_R_18_6_10_9 > 10_S_12_17_8_11 > ZINC03872996-1734 $$$$ ZINC03873266 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.7936 2.8881 1.8417 C 0 0 0 0 0 0 -1.5429 2.9192 2.9408 N 0 0 0 0 0 0 -2.1093 1.6433 2.9776 C 0 0 0 0 0 0 -1.6690 0.9005 1.9024 C 0 0 0 0 0 0 -0.8096 1.7224 1.1755 N 0 0 0 0 0 0 -0.0607 1.3811 -0.0772 C 0 0 1 0 0 0 0.0120 0.2931 -0.0796 H 0 0 0 0 0 0 -0.7321 1.9402 -1.3509 C 0 0 2 0 0 0 -1.2445 1.1298 -1.8729 H 0 0 0 0 0 0 0.4571 2.4837 -2.1291 C 0 0 1 0 0 0 0.1901 3.3264 -2.7688 H 0 0 0 0 0 0 1.4072 2.9155 -0.9991 C 0 0 1 0 0 0 1.0513 3.8698 -0.6053 H 0 0 0 0 0 0 1.2286 1.9226 0.0035 O 0 0 0 0 0 0 2.8949 3.0190 -1.3617 C 0 0 0 0 0 0 3.5743 3.6457 -0.2955 O 0 0 0 0 0 0 0.9980 1.4624 -2.9497 O 0 0 0 0 0 0 -1.6622 2.9835 -1.1137 O 0 0 0 0 0 0 -1.9089 -0.3719 1.4693 O 0 0 0 0 0 0 -3.0473 1.1931 4.0382 C 0 0 0 0 0 0 -3.5466 0.0721 4.0747 O 0 0 0 0 0 0 -3.2892 2.1294 4.9415 N 0 0 0 0 0 0 -0.2108 3.7342 1.5093 H 0 0 0 0 0 0 3.3225 2.0334 -1.5510 H 0 0 0 0 0 0 3.0312 3.6207 -2.2607 H 0 0 0 0 0 0 3.3681 3.1547 0.4893 H 0 0 0 0 0 0 1.7645 1.7935 -3.3908 H 0 0 0 0 0 0 -2.1755 3.1046 -1.8991 H 0 0 0 0 0 0 -2.5117 -0.7699 2.0876 H 0 0 0 0 0 0 -2.8082 3.0052 4.7810 H 0 0 0 0 0 0 -3.9066 1.9591 5.7145 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC03873266 > 6_R_14_5_8_7 > 8_S_18_6_10_9 > 10_R_17_8_12_11 > 12_S_14_10_15_13 > 29.5107 > 0.000103377 > 1 > 6_R_14_5_8_7 > 8_S_18_6_10_9 > 10_R_17_8_12_11 > 12_S_14_10_15_13 > 6_R_14_5_8_7 > 8_S_18_6_10_9 > 10_R_17_8_12_11 > 12_S_14_10_15_13 > ZINC03873266-1735 $$$$ ZINC03873266 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.3773 2.5966 2.0609 C 0 0 0 0 0 0 -2.0752 1.6747 2.9753 C 0 0 0 0 0 0 -1.7530 0.9699 1.8230 C 0 0 0 0 0 0 -0.6728 1.5668 1.2259 N 0 0 0 0 0 0 0.0350 1.2144 -0.0398 C 0 0 1 0 0 0 0.1196 0.1258 -0.0278 H 0 0 0 0 0 0 -0.7017 1.7645 -1.2826 C 0 0 2 0 0 0 -1.1861 0.9421 -1.8134 H 0 0 0 0 0 0 0.4388 2.3873 -2.0795 C 0 0 1 0 0 0 0.1077 3.2086 -2.7176 H 0 0 0 0 0 0 1.3677 2.8681 -0.9546 C 0 0 1 0 0 0 0.9183 3.7635 -0.5198 H 0 0 0 0 0 0 1.2967 1.8129 -0.0003 O 0 0 0 0 0 0 2.8291 3.1606 -1.3224 C 0 0 0 0 0 0 3.3952 3.9474 -0.2904 O 0 0 0 0 0 0 1.0405 1.3986 -2.8932 O 0 0 0 0 0 0 -1.6774 2.7529 -0.9767 O 0 0 0 0 0 0 -2.3729 -0.1415 1.3198 O 0 0 0 0 0 0 -3.1953 1.3558 3.9246 C 0 0 0 0 0 0 -3.8332 0.3199 3.7965 O 0 0 0 0 0 0 -3.4892 2.2336 4.8823 N 0 0 0 0 0 0 0.4530 3.2545 1.8567 H 0 0 0 0 0 0 3.3929 2.2366 -1.4614 H 0 0 0 0 0 0 2.8833 3.7251 -2.2542 H 0 0 0 0 0 0 4.3190 4.0644 -0.4668 H 0 0 0 0 0 0 1.6448 1.8040 -3.4986 H 0 0 0 0 0 0 -2.1845 2.9141 -1.7629 H 0 0 0 0 0 0 -3.0881 -0.4598 1.8654 H 0 0 0 0 0 0 -3.0508 3.1289 4.9982 H 0 0 0 0 0 0 -4.2552 1.9746 5.4914 H 0 0 0 0 0 0 -1.1783 2.7082 3.1188 N 0 3 0 0 0 0 -1.1162 3.3845 3.8674 H 0 0 0 0 0 0 1 4 1 0 0 0 1 22 1 0 0 0 1 31 2 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 17 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC03873266 > 5_R_13_4_7_6 > 7_S_17_5_9_8 > 9_R_16_7_11_10 > 11_S_13_9_14_12 > 61.327 > 6.66711e-05 > 1 > 5_R_13_4_7_6 > 7_S_17_5_9_8 > 9_R_16_7_11_10 > 11_S_13_9_14_12 > 5_R_13_4_7_6 > 7_S_17_5_9_8 > 9_R_16_7_11_10 > 11_S_13_9_14_12 > ZINC03873266-1736 $$$$ ZINC03873279 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.0021 1.0807 -0.1584 C 0 0 0 0 0 0 1.2314 1.7549 0.0289 C 0 0 0 0 0 0 1.2820 3.1030 0.1599 N 0 0 0 0 0 0 0.1000 3.7641 0.1064 C 0 0 0 0 0 0 -1.1336 3.0870 -0.0833 C 0 0 0 0 0 0 -1.1809 1.7418 -0.2202 N 0 0 0 0 0 0 -2.3519 3.7827 -0.1378 N 0 0 0 0 0 0 -1.1917 6.8120 0.2717 H 0 0 0 0 0 0 -2.3294 5.0707 -0.0071 C 0 0 0 0 0 0 -1.1617 5.8126 0.1797 N 0 0 0 0 0 0 0.0614 5.2615 0.2423 C 0 0 0 0 0 0 1.0765 5.9414 0.3950 O 0 0 0 0 0 0 -3.4674 5.8428 -0.0423 N 0 0 0 0 0 0 2.5773 1.0264 0.0828 C 0 0 2 0 0 0 3.1252 1.4100 0.9458 H 0 0 0 0 0 0 3.4149 1.2718 -1.2029 C 0 0 2 0 0 0 2.8228 1.0003 -2.0790 H 0 0 0 0 0 0 4.7528 0.5089 -1.2304 C 0 0 0 0 0 0 5.4555 0.9651 -2.3654 O 0 0 0 0 0 0 3.7700 2.6442 -1.3083 O 0 0 0 0 0 0 2.4358 -0.3680 0.2892 O 0 0 0 0 0 0 -0.0546 0.0076 -0.2660 H 0 0 0 0 0 0 -4.3725 5.4122 -0.1716 H 0 0 0 0 0 0 -3.5203 6.8439 0.0559 H 0 0 0 0 0 0 5.3370 0.7175 -0.3327 H 0 0 0 0 0 0 4.6085 -0.5707 -1.2872 H 0 0 0 0 0 0 5.2748 1.9020 -2.3777 H 0 0 0 0 0 0 3.0455 3.1542 -0.9523 H 0 0 0 0 0 0 2.0209 -0.7488 -0.4701 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 14 1 0 0 0 3 4 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 9 2 0 0 0 8 10 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 M END > ZINC03873279 > 14_R_21_16_2_15 > 16_S_20_14_18_17 > 16.8658 > 7.97685e-05 > 1 > 14_R_21_16_2_15 > 16_S_20_14_18_17 > 14_R_21_16_2_15 > 16_S_20_14_18_17 > ZINC03873279-1737 $$$$ ZINC03873795 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 0.8282 1.8018 1.1395 C 0 0 0 0 0 0 -0.0956 1.0988 0.3402 C 0 0 0 0 0 0 -0.8710 1.7849 -0.6171 C 0 0 0 0 0 0 -0.7304 3.1776 -0.7698 C 0 0 0 0 0 0 0.1944 3.8771 0.0316 C 0 0 0 0 0 0 0.9771 3.1940 0.9821 C 0 0 0 0 0 0 0.4337 5.6445 -0.1519 S 0 0 0 0 0 0 -0.3788 6.3176 0.8720 O 0 0 0 0 0 0 1.8792 5.8982 -0.2439 O 0 0 0 0 0 0 -0.2541 6.0308 -1.6876 N 0 0 0 0 0 0 -1.6228 6.5565 -1.7707 C 0 0 0 0 0 0 -1.6329 8.0735 -1.5250 C 0 0 0 0 0 0 -1.3591 8.7559 -2.7332 O 0 0 0 0 0 0 0.5864 6.1426 -2.8919 C 0 0 0 0 0 0 1.2457 4.8023 -3.2511 C 0 0 0 0 0 0 0.2676 3.9183 -3.7646 O 0 0 0 0 0 0 -1.7366 1.1101 -1.3856 N 0 0 0 0 0 0 1.4234 1.2731 1.8695 H 0 0 0 0 0 0 -0.1978 0.0306 0.4672 H 0 0 0 0 0 0 -1.3133 3.7101 -1.5055 H 0 0 0 0 0 0 1.6853 3.7480 1.5818 H 0 0 0 0 0 0 -2.0822 6.2957 -2.7252 H 0 0 0 0 0 0 -2.2218 6.0670 -1.0016 H 0 0 0 0 0 0 -2.6189 8.3832 -1.1762 H 0 0 0 0 0 0 -0.9190 8.3626 -0.7521 H 0 0 0 0 0 0 -1.2493 9.6745 -2.5389 H 0 0 0 0 0 0 0.0060 6.5167 -3.7366 H 0 0 0 0 0 0 1.3560 6.8910 -2.6977 H 0 0 0 0 0 0 2.0011 4.9633 -4.0213 H 0 0 0 0 0 0 1.7598 4.3538 -2.4011 H 0 0 0 0 0 0 0.6665 3.0726 -3.9052 H 0 0 0 0 0 0 -1.8840 0.1162 -1.2828 H 0 0 0 0 0 0 -2.2929 1.5756 -2.0901 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 M END > ZINC03873795 > -19.1984 > 8.8955e-05 > 1 > ZINC03873795-1738 $$$$ ZINC03874610 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.6473 0.5425 7.8075 C 0 0 0 0 0 0 -0.0078 -0.1356 6.7508 C 0 0 0 0 0 0 -0.6285 -0.2301 5.4924 C 0 0 0 0 0 0 -1.8995 0.3446 5.2994 C 0 0 0 0 0 0 -2.5352 1.0233 6.3568 C 0 0 0 0 0 0 -1.9201 1.1405 7.6273 C 0 0 0 0 0 0 -2.5559 1.7872 8.6447 N 0 0 0 0 0 0 -1.8449 1.9652 9.8379 O 0 0 0 0 0 0 -3.4532 2.7978 8.2794 O 0 0 0 0 0 0 0.2034 -1.0797 4.1859 S 0 0 0 0 0 0 -0.3029 -0.2929 2.6261 C 0 0 1 0 0 0 -0.2557 0.7787 2.8141 H 0 0 0 0 0 0 0.6921 -0.6413 1.4948 C 0 0 2 0 0 0 1.6676 -0.2210 1.7432 H 0 0 0 0 0 0 0.2493 -0.1401 0.1037 C 0 0 1 0 0 0 0.8213 -0.6706 -0.6604 H 0 0 0 0 0 0 -1.2503 -0.3837 -0.1455 C 0 0 1 0 0 0 -1.4003 -1.4449 -0.3524 H 0 0 0 0 0 0 -2.1447 -0.0066 1.0642 C 0 0 1 0 0 0 -3.1294 -0.4397 0.8831 H 0 0 0 0 0 0 -1.6213 -0.6528 2.2275 O 0 0 0 0 0 0 -2.3512 1.5130 1.2900 C 0 0 0 0 0 0 -3.3006 1.7345 2.3184 O 0 0 0 0 0 0 -1.5715 0.3558 -1.3064 O 0 0 0 0 0 0 0.5372 1.2437 -0.0796 O 0 0 0 0 0 0 0.8669 -2.0424 1.4664 O 0 0 0 0 0 0 -0.1372 0.6049 8.7566 H 0 0 0 0 0 0 0.9646 -0.5783 6.9081 H 0 0 0 0 0 0 -2.4061 0.2700 4.3491 H 0 0 0 0 0 0 -3.5076 1.4547 6.1743 H 0 0 0 0 0 0 -2.2003 1.3420 10.4541 H 0 0 0 0 0 0 -4.3205 2.4446 8.4102 H 0 0 0 0 0 0 -1.4280 2.0467 1.5086 H 0 0 0 0 0 0 -2.7497 1.9617 0.3792 H 0 0 0 0 0 0 -3.5044 2.6574 2.3504 H 0 0 0 0 0 0 -0.9644 1.0902 -1.2761 H 0 0 0 0 0 0 1.4785 1.3387 -0.1399 H 0 0 0 0 0 0 0.6572 -2.3540 2.3399 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 M END > ZINC03874610 > 11_S_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 23.701 > 0.000108193 > 1 > 11_S_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 11_S_10_21_13_12 > 13_S_26_11_15_14 > 15_R_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > ZINC03874610-1739 $$$$ ZINC03875018 3D Structure written by MMmdl. 33 32 0 0 1 0 999 V2000 7.7632 4.5048 1.9094 C 0 0 0 0 0 0 6.3158 4.6099 1.6517 N 0 0 0 0 0 0 5.8546 5.2729 0.5648 C 0 0 0 0 0 0 6.5844 5.8449 -0.2433 O 0 0 0 0 0 0 4.5289 5.2568 0.3896 N 0 0 0 0 0 0 3.8306 6.0025 -0.6511 C 0 0 2 0 0 0 4.3673 5.8870 -1.5945 H 0 0 0 0 0 0 3.7998 7.4933 -0.2586 C 0 0 0 0 0 0 3.5383 7.8923 0.8769 O 0 0 0 0 0 0 2.3683 5.4835 -0.8077 C 0 0 2 0 0 0 1.7854 5.7852 0.0664 H 0 0 0 0 0 0 2.2349 3.9373 -0.9865 C 0 0 1 0 0 0 3.1701 3.5146 -1.3583 H 0 0 0 0 0 0 1.7898 3.2011 0.3039 C 0 0 1 0 0 0 0.8349 3.5985 0.6537 H 0 0 0 0 0 0 1.6704 1.6744 0.1415 C 0 0 0 0 0 0 1.5550 1.0861 1.4336 O 0 0 0 0 0 0 2.7247 3.3426 1.3465 O 0 0 0 0 0 0 1.2378 3.7011 -1.9644 O 0 0 0 0 0 0 1.7613 6.1180 -1.9382 O 0 0 0 0 0 0 5.4595 4.0667 2.5750 N 0 0 0 0 0 0 5.9821 3.4807 3.5021 O 0 0 0 0 0 0 8.0161 5.0026 2.8460 H 0 0 0 0 0 0 8.0619 3.4590 1.9849 H 0 0 0 0 0 0 8.3829 4.9544 1.1321 H 0 0 0 0 0 0 3.9549 4.7218 1.0375 H 0 0 0 0 0 0 4.0504 8.1586 -1.0849 H 0 0 0 0 0 0 2.5485 1.2667 -0.3626 H 0 0 0 0 0 0 0.8022 1.4222 -0.4703 H 0 0 0 0 0 0 1.3782 0.1607 1.3293 H 0 0 0 0 0 0 2.5230 2.5766 1.8892 H 0 0 0 0 0 0 0.8022 4.5455 -2.0658 H 0 0 0 0 0 0 2.2235 5.8388 -2.7187 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 M END > ZINC03875018 > 6_S_5_8_10_7 > 10_R_20_12_6_11 > 12_S_19_14_10_13 > 14_R_18_12_16_15 > -26.3208 > 7.40584e-05 > 1 > 6_S_5_8_10_7 > 10_R_20_12_6_11 > 12_S_19_14_10_13 > 14_R_18_12_16_15 > 6_S_5_8_10_7 > 10_R_20_12_6_11 > 12_S_19_14_10_13 > 14_R_18_12_16_15 > ZINC03875018-1740 $$$$ ZINC03875977 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.3040 0.2057 -3.0054 C 0 0 0 0 0 0 -3.5343 0.2019 -4.2929 N 0 0 0 0 0 0 -4.1216 -1.0345 -4.5153 C 0 0 0 0 0 0 -4.6404 -1.6864 -5.6575 C 0 0 0 0 0 0 -5.1621 -2.9214 -5.5213 N 0 0 0 0 0 0 -5.1881 -3.5087 -4.3173 C 0 0 0 0 0 0 -4.7322 -3.0121 -3.1614 N 0 0 0 0 0 0 -4.2023 -1.7678 -3.3036 C 0 0 0 0 0 0 -3.6319 -0.9600 -2.3402 N 0 0 0 0 0 0 -3.5182 -1.2463 -0.8739 C 0 0 1 0 0 0 -4.5381 -1.1381 -0.5010 H 0 0 0 0 0 0 -2.8826 -2.6255 -0.5838 C 0 0 1 0 0 0 -2.6349 -3.1433 -1.5107 H 0 0 0 0 0 0 -1.6215 -2.2751 0.2108 C 0 0 1 0 0 0 -0.7879 -2.9264 -0.0574 H 0 0 0 0 0 0 -1.3425 -0.8117 -0.1508 C 0 0 2 0 0 0 -0.8451 -0.2911 0.6690 H 0 0 0 0 0 0 -2.6566 -0.2873 -0.3342 O 0 0 0 0 0 0 -0.4853 -0.6680 -1.4288 C 0 0 0 0 0 0 -0.1542 0.6915 -1.6308 O 0 0 0 0 0 0 -1.8502 -2.4065 1.6181 O 0 0 0 0 0 0 -3.6678 -3.4374 0.2610 O 0 0 0 0 0 0 -5.7274 -4.7478 -4.2672 F 0 0 0 0 0 0 -4.6367 -1.1254 -6.8724 N 0 0 0 0 0 0 -2.8669 1.0599 -2.4999 H 0 0 0 0 0 0 -0.9715 -1.0810 -2.3121 H 0 0 0 0 0 0 0.4483 -1.2190 -1.3072 H 0 0 0 0 0 0 0.3542 0.7741 -2.4249 H 0 0 0 0 0 0 -1.1278 -2.0088 2.0845 H 0 0 0 0 0 0 -3.2997 -3.2449 1.1247 H 0 0 0 0 0 0 -4.2649 -0.1910 -6.9667 H 0 0 0 0 0 0 -5.0331 -1.6205 -7.6553 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 24 31 1 0 0 0 24 32 1 0 0 0 M END > ZINC03875977 > 10_R_18_9_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 20.4848 > 0.000150375 > 1 > 10_R_18_9_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 10_R_18_9_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > ZINC03875977-1741 $$$$ ZINC03877238 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.8934 4.5403 0.8309 C 0 0 0 0 0 0 5.4852 4.3653 -0.4397 N 0 0 0 0 0 0 6.2912 4.9088 -0.6964 H 0 0 0 0 0 0 5.0398 3.4963 -1.3693 C 0 0 0 0 0 0 5.5812 3.3715 -2.4646 O 0 0 0 0 0 0 3.8494 2.7309 -0.9190 C 0 0 0 0 0 0 3.3673 2.9852 0.3339 C 0 0 0 0 0 0 3.8473 3.8871 1.2659 N 0 0 0 0 0 0 2.2626 2.1539 0.5074 N 0 0 0 0 0 0 2.1529 1.4589 -0.6550 C 0 0 0 0 0 0 3.0905 1.7619 -1.5550 N 0 0 0 0 0 0 0.8785 0.2127 -0.9782 S 0 0 0 0 0 0 1.4084 2.1153 1.7452 C 0 0 1 0 0 0 2.0979 2.3124 2.5670 H 0 0 0 0 0 0 0.2599 3.1306 1.7026 C 0 0 2 0 0 0 0.5951 4.0768 2.1316 H 0 0 0 0 0 0 -0.7866 2.4300 2.5532 C 0 0 1 0 0 0 -1.8019 2.7374 2.2983 H 0 0 0 0 0 0 -0.5442 0.9463 2.2135 C 0 0 1 0 0 0 -1.0822 0.7369 1.2870 H 0 0 0 0 0 0 0.8542 0.8455 1.9393 O 0 0 0 0 0 0 -0.9473 -0.0763 3.2900 C 0 0 0 0 0 0 -1.1650 -1.3430 2.6986 O 0 0 0 0 0 0 -0.5642 2.7318 3.9210 O 0 0 0 0 0 0 -0.2324 3.3764 0.3978 O 0 0 0 0 0 0 5.4004 5.2918 1.4385 H 0 0 0 0 0 0 0.5305 0.1225 0.3136 H 0 0 0 0 0 0 -0.1804 -0.1386 4.0634 H 0 0 0 0 0 0 -1.8768 0.2254 3.7733 H 0 0 0 0 0 0 -1.0943 -2.0113 3.3634 H 0 0 0 0 0 0 -1.2544 2.3444 4.4361 H 0 0 0 0 0 0 -0.8531 4.0884 0.4375 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 24 31 1 0 0 0 25 32 1 0 0 0 M END > ZINC03877238 > 13_R_21_9_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 46.1076 > 0.000134587 > 1 > 13_R_21_9_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 13_R_21_9_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > ZINC03877238-1742 $$$$ ZINC03877238 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.2429 4.9457 0.2494 C 0 0 0 0 0 0 4.8121 4.6477 -0.9197 N 0 0 0 0 0 0 4.8344 2.2378 -2.9013 H 0 0 0 0 0 0 4.5692 3.4517 -1.4878 C 0 0 0 0 0 0 5.1311 3.1097 -2.6772 O 0 0 0 0 0 0 3.7235 2.5463 -0.8287 C 0 0 0 0 0 0 3.1859 2.9863 0.4004 C 0 0 0 0 0 0 3.4109 4.2001 0.9859 N 0 0 0 0 0 0 2.3911 1.9475 0.8566 N 0 0 0 0 0 0 2.5237 0.9754 -0.0937 C 0 0 0 0 0 0 3.3009 1.2754 -1.1412 N 0 0 0 0 0 0 1.7561 -0.6646 -0.0009 S 0 0 0 0 0 0 1.6665 1.9717 2.1854 C 0 0 1 0 0 0 2.4695 1.9964 2.9239 H 0 0 0 0 0 0 0.6807 3.1639 2.3261 C 0 0 2 0 0 0 1.0339 3.8414 3.1059 H 0 0 0 0 0 0 -0.6294 2.4892 2.7136 C 0 0 1 0 0 0 -1.4961 3.0077 2.2997 H 0 0 0 0 0 0 -0.4633 1.0896 2.1065 C 0 0 1 0 0 0 -0.6292 1.1638 1.0293 H 0 0 0 0 0 0 0.9117 0.8099 2.3442 O 0 0 0 0 0 0 -1.3414 -0.0213 2.7026 C 0 0 0 0 0 0 -1.3510 -1.1337 1.8284 O 0 0 0 0 0 0 -0.7646 2.4531 4.1262 O 0 0 0 0 0 0 0.4926 3.9053 1.1351 O 0 0 0 0 0 0 4.4794 5.9220 0.6480 H 0 0 0 0 0 0 1.0716 -0.4107 1.1258 H 0 0 0 0 0 0 -0.9801 -0.3127 3.6900 H 0 0 0 0 0 0 -2.3674 0.3294 2.8175 H 0 0 0 0 0 0 -1.7764 -1.8614 2.2573 H 0 0 0 0 0 0 -1.6703 2.2912 4.3404 H 0 0 0 0 0 0 1.2865 4.4147 1.0122 H 0 0 0 0 0 0 1 26 1 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 2 4 2 0 0 0 3 5 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 24 31 1 0 0 0 25 32 1 0 0 0 M END > ZINC03877238 > 13_R_21_9_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > -23.4341 > 0.000129609 > 1 > 13_R_21_9_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 13_R_21_9_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > ZINC03877238-1743 $$$$ ZINC03877238 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.4377 5.1103 -0.1191 C 0 0 0 0 0 0 3.9172 4.8643 -1.3101 N 0 0 0 0 0 0 2.6143 4.3098 1.7078 H 0 0 0 0 0 0 3.9922 3.5343 -1.7774 C 0 0 0 0 0 0 4.4357 3.2355 -2.8845 O 0 0 0 0 0 0 3.4965 2.4602 -0.8491 C 0 0 0 0 0 0 2.9999 2.8168 0.3622 C 0 0 0 0 0 0 2.9654 4.1363 0.7533 N 0 0 0 0 0 0 2.5936 1.6707 1.0445 N 0 0 0 0 0 0 2.9382 0.6694 0.1878 C 0 0 0 0 0 0 3.4599 1.0802 -0.9713 N 0 0 0 0 0 0 2.7243 -1.0906 0.5700 S 0 0 0 0 0 0 2.0097 1.5027 2.4431 C 0 0 1 0 0 0 2.8481 1.1826 3.0630 H 0 0 0 0 0 0 1.1881 2.6663 3.0127 C 0 0 2 0 0 0 0.9016 2.3628 4.0228 H 0 0 0 0 0 0 -0.0349 2.6527 2.1199 C 0 0 1 0 0 0 0.1655 3.1831 1.1868 H 0 0 0 0 0 0 -0.2012 1.1346 1.8343 C 0 0 1 0 0 0 -0.2630 0.9845 0.7547 H 0 0 0 0 0 0 1.0057 0.5395 2.3428 O 0 0 0 0 0 0 -1.3802 0.4364 2.5381 C 0 0 0 0 0 0 -1.5985 -0.8289 1.9438 O 0 0 0 0 0 0 -1.0933 3.2910 2.8111 O 0 0 0 0 0 0 1.8019 3.9330 3.1258 O 0 0 0 0 0 0 3.3800 6.1288 0.2695 H 0 0 0 0 0 0 1.7931 -0.8726 1.5113 H 0 0 0 0 0 0 -1.1906 0.3359 3.6077 H 0 0 0 0 0 0 -2.2983 1.0130 2.4233 H 0 0 0 0 0 0 -2.2130 -1.3164 2.4719 H 0 0 0 0 0 0 -1.8140 3.4147 2.2096 H 0 0 0 0 0 0 1.1613 4.4812 3.5681 H 0 0 0 0 0 0 1 26 1 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 2 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 24 31 1 0 0 0 25 32 1 0 0 0 M END > ZINC03877238 > 13_R_21_9_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 52.6402 > 7.79363e-05 > 1 > 13_R_21_9_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 13_R_21_9_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > ZINC03877238-1744 $$$$ ZINC03877238 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.2429 4.9457 0.2494 C 0 0 0 0 0 0 4.8121 4.6477 -0.9197 N 0 0 0 0 0 0 4.8344 2.2378 -2.9013 H 0 0 0 0 0 0 4.5692 3.4517 -1.4878 C 0 0 0 0 0 0 5.1311 3.1097 -2.6772 O 0 0 0 0 0 0 3.7235 2.5463 -0.8287 C 0 0 0 0 0 0 3.1859 2.9863 0.4004 C 0 0 0 0 0 0 3.4109 4.2001 0.9859 N 0 0 0 0 0 0 2.3911 1.9475 0.8566 N 0 0 0 0 0 0 2.5237 0.9754 -0.0937 C 0 0 0 0 0 0 3.3009 1.2754 -1.1412 N 0 0 0 0 0 0 1.7561 -0.6646 -0.0009 S 0 0 0 0 0 0 1.6665 1.9717 2.1854 C 0 0 1 0 0 0 2.4695 1.9964 2.9239 H 0 0 0 0 0 0 0.6807 3.1639 2.3261 C 0 0 2 0 0 0 1.0339 3.8414 3.1059 H 0 0 0 0 0 0 -0.6294 2.4892 2.7136 C 0 0 1 0 0 0 -1.4961 3.0077 2.2997 H 0 0 0 0 0 0 -0.4633 1.0896 2.1065 C 0 0 1 0 0 0 -0.6292 1.1638 1.0293 H 0 0 0 0 0 0 0.9117 0.8099 2.3442 O 0 0 0 0 0 0 -1.3414 -0.0213 2.7026 C 0 0 0 0 0 0 -1.3510 -1.1337 1.8284 O 0 0 0 0 0 0 -0.7646 2.4531 4.1262 O 0 0 0 0 0 0 0.4926 3.9053 1.1351 O 0 0 0 0 0 0 4.4794 5.9220 0.6480 H 0 0 0 0 0 0 1.0716 -0.4107 1.1258 H 0 0 0 0 0 0 -0.9801 -0.3127 3.6900 H 0 0 0 0 0 0 -2.3674 0.3294 2.8175 H 0 0 0 0 0 0 -1.7764 -1.8614 2.2573 H 0 0 0 0 0 0 -1.6703 2.2912 4.3404 H 0 0 0 0 0 0 1.2865 4.4147 1.0122 H 0 0 0 0 0 0 1 26 1 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 2 4 2 0 0 0 3 5 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 24 31 1 0 0 0 25 32 1 0 0 0 M END > ZINC03877238 > 13_R_21_9_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > -23.4341 > 0.000129609 > 1 > 13_R_21_9_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > 13_R_21_9_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_S_21_17_22_20 > ZINC03877238-1745 $$$$ ZINC03878460 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 6.4439 7.7836 -6.9046 C 0 0 0 0 0 0 5.5621 6.6990 -6.2835 C 0 0 0 0 0 0 6.1646 6.2754 -5.0689 O 0 0 0 0 0 0 5.5266 5.3089 -4.3234 C 0 0 0 0 0 0 4.3224 4.6761 -4.6997 C 0 0 0 0 0 0 3.7483 3.6978 -3.8704 C 0 0 0 0 0 0 4.3501 3.3236 -2.6447 C 0 0 0 0 0 0 5.5669 3.9648 -2.2529 C 0 0 0 0 0 0 6.1290 4.9416 -3.1083 C 0 0 0 0 0 0 6.2811 3.6591 -0.9885 N 0 3 0 0 0 0 7.4780 3.9246 -0.9249 O 0 0 0 0 0 0 5.6586 3.1622 -0.0528 O 0 5 0 0 0 0 3.7708 2.3659 -1.8793 N 0 0 0 0 0 0 2.3663 1.9836 -1.9689 C 0 0 1 0 0 0 2.2012 1.5223 -2.9444 H 0 0 0 0 0 0 2.0044 1.0169 -0.8250 C 0 0 2 0 0 0 1.3433 0.2512 -1.2355 H 0 0 0 0 0 0 1.2779 1.9005 0.1948 C 0 0 1 0 0 0 1.7905 1.9173 1.1584 H 0 0 0 0 0 0 1.3136 3.3115 -0.4253 C 0 0 1 0 0 0 2.1949 3.8291 -0.0406 H 0 0 0 0 0 0 1.5108 3.0624 -1.8120 O 0 0 0 0 0 0 0.0607 4.1757 -0.2015 C 0 0 0 0 0 0 0.3547 5.5441 -0.4259 O 0 0 0 0 0 0 -0.0331 1.4019 0.4057 O 0 0 0 0 0 0 3.1448 0.4127 -0.2449 O 0 0 0 0 0 0 6.5427 8.6370 -6.2335 H 0 0 0 0 0 0 7.4441 7.4023 -7.1109 H 0 0 0 0 0 0 6.0207 8.1418 -7.8431 H 0 0 0 0 0 0 5.4696 5.8608 -6.9758 H 0 0 0 0 0 0 4.5650 7.1004 -6.0951 H 0 0 0 0 0 0 3.8141 4.9227 -5.6191 H 0 0 0 0 0 0 2.8238 3.2473 -4.1978 H 0 0 0 0 0 0 7.0476 5.4340 -2.8244 H 0 0 0 0 0 0 4.1386 2.3067 -0.9295 H 0 0 0 0 0 0 -0.7539 3.8436 -0.8463 H 0 0 0 0 0 0 -0.2825 4.0732 0.8287 H 0 0 0 0 0 0 -0.4536 6.0323 -0.3996 H 0 0 0 0 0 0 0.0540 0.5397 0.7861 H 0 0 0 0 0 0 3.7435 0.2334 -0.9571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC03878460 > 14_R_22_13_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > 45.6147 > 9.85498e-05 > 1 > 14_R_22_13_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > 14_R_22_13_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_22_18_23_21 > ZINC03878460-1746 $$$$ ZINC03878827 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -1.3624 4.5002 -1.3129 C 0 0 0 0 0 0 -1.3775 4.9526 -2.6442 C 0 0 0 0 0 0 -1.5150 4.0443 -3.7229 C 0 0 0 0 0 0 -1.6452 2.6447 -3.4491 C 0 0 0 0 0 0 -1.6392 2.2119 -2.1033 C 0 0 0 0 0 0 -1.4936 3.1281 -1.0509 C 0 0 0 0 0 0 -1.4304 2.5243 0.6331 S 0 0 0 0 0 0 -2.6525 1.7513 0.8876 O 0 0 0 0 0 0 -1.0207 3.6222 1.5207 O 0 0 0 0 0 0 -0.1398 1.4037 0.5884 N 0 0 2 0 0 0 1.2120 1.9069 0.3713 C 0 0 0 0 0 0 1.9509 0.9021 -0.5158 C 0 0 0 0 0 0 1.1660 0.6933 -1.6778 O 0 0 0 0 0 0 -1.7664 1.6093 -4.5038 N 0 3 0 0 0 0 -1.3918 0.4713 -4.2318 O 0 0 0 0 0 0 -2.2468 1.9106 -5.5924 O 0 5 0 0 0 0 -1.5040 4.5331 -4.9818 N 0 0 0 0 0 0 -1.5594 5.9155 -5.4250 C 0 0 0 0 0 0 -1.5028 5.9577 -6.9554 C 0 0 0 0 0 0 -2.5479 5.1449 -7.4562 O 0 0 0 0 0 0 -1.2480 5.1964 -0.4944 H 0 0 0 0 0 0 -1.2747 6.0127 -2.8199 H 0 0 0 0 0 0 -1.7320 1.1622 -1.8680 H 0 0 0 0 0 0 -0.3436 0.6790 -0.1009 H 0 0 0 0 0 0 1.1769 2.8847 -0.1118 H 0 0 0 0 0 0 1.7100 2.0416 1.3324 H 0 0 0 0 0 0 2.9359 1.2831 -0.7906 H 0 0 0 0 0 0 2.0998 -0.0444 0.0073 H 0 0 0 0 0 0 1.6164 0.0851 -2.2486 H 0 0 0 0 0 0 -1.8620 3.9182 -5.7155 H 0 0 0 0 0 0 -2.4828 6.3753 -5.0686 H 0 0 0 0 0 0 -0.7257 6.4814 -5.0071 H 0 0 0 0 0 0 -1.6191 6.9808 -7.3164 H 0 0 0 0 0 0 -0.5419 5.5886 -7.3181 H 0 0 0 0 0 0 -2.5078 5.1373 -8.4009 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M CHG 2 14 1 16 -1 M END > ZINC03878827 > -8.99097 > 7.11393e-05 > 1 > 10_S_7_11_24 > 10_S_7_11_24 > ZINC03878827-1747 $$$$ ZINC03880166 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.0438 -0.3714 -0.7162 C 0 0 0 0 0 0 -0.0101 0.4708 -0.7616 C 0 0 0 0 0 0 0.0368 1.6383 0.0903 C 0 0 0 0 0 0 1.0720 1.8620 0.8718 N 0 0 0 0 0 0 2.1487 1.0210 0.9269 C 0 0 0 0 0 0 3.0916 1.2334 1.6810 O 0 0 0 0 0 0 2.1276 -0.1367 0.1250 N 0 0 0 0 0 0 3.3594 -1.0244 0.1378 C 0 0 1 0 0 0 4.1910 -0.3533 -0.0905 H 0 0 0 0 0 0 3.5470 -1.8000 1.4756 C 0 0 2 0 0 0 4.4879 -1.4934 1.9349 H 0 0 0 0 0 0 3.5563 -3.2613 1.0371 C 0 0 1 0 0 0 3.0293 -3.9088 1.7404 H 0 0 0 0 0 0 2.8217 -3.2159 -0.3093 C 0 0 1 0 0 0 1.7508 -3.1645 -0.1025 H 0 0 0 0 0 0 3.2478 -1.9798 -0.8707 O 0 0 0 0 0 0 3.1143 -4.3775 -1.2705 C 0 0 0 0 0 0 2.1021 -4.4453 -2.2593 O 0 0 0 0 0 0 4.8842 -3.7480 0.9153 O 0 0 0 0 0 0 2.5006 -1.6112 2.4114 O 0 0 0 0 0 0 -0.9736 2.5177 0.0974 N 0 0 0 0 0 0 -1.0657 0.2520 -1.5661 F 0 0 0 0 0 0 1.0115 -1.2334 -1.3651 H 0 0 0 0 0 0 4.0973 -4.2618 -1.7291 H 0 0 0 0 0 0 3.1217 -5.3216 -0.7243 H 0 0 0 0 0 0 2.3559 -5.0849 -2.9077 H 0 0 0 0 0 0 5.2540 -3.8104 1.7846 H 0 0 0 0 0 0 2.3762 -0.6688 2.4707 H 0 0 0 0 0 0 -0.9219 3.3264 0.6956 H 0 0 0 0 0 0 -1.7665 2.3450 -0.5046 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC03880166 > 8_R_16_7_10_9 > 10_S_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > 7.09563 > 5.05242e-05 > 1 > 8_R_16_7_10_9 > 10_S_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > 8_R_16_7_10_9 > 10_S_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > ZINC03880166-1748 $$$$ ZINC03887981 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.2384 -0.6211 0.2135 C 0 0 0 0 0 0 0.0124 0.0622 0.0927 C 0 0 0 0 0 0 -0.0026 1.4545 -0.1229 C 0 0 0 0 0 0 1.2224 2.1682 -0.2323 C 0 0 0 0 0 0 2.4454 1.4870 -0.0869 C 0 0 0 0 0 0 2.4467 0.0953 0.1211 C 0 0 0 0 0 0 3.9977 -0.7854 0.2273 S 0 0 0 0 0 0 5.0579 0.1854 0.5362 O 0 0 0 0 0 0 3.7777 -1.9642 1.0795 O 0 0 0 0 0 0 4.1922 -1.3382 -1.3765 N 0 0 1 0 0 0 4.6120 -0.3860 -2.3907 C 0 0 2 0 0 0 4.6802 0.6214 -1.9804 H 0 0 0 0 0 0 3.6773 -0.4198 -3.6153 C 0 0 0 0 0 0 2.2530 0.1075 -3.3468 C 0 0 0 0 0 0 1.3602 0.1723 -4.5871 C 0 0 0 0 0 0 0.2104 0.5876 -4.5048 O 0 0 0 0 0 0 1.8530 -0.2240 -5.7555 N 0 0 0 0 0 0 6.0186 -0.8142 -2.8075 C 0 0 0 0 0 0 6.4675 -1.8212 -2.2084 O 0 0 0 0 0 0 1.2387 3.5204 -0.4859 O 0 0 0 0 0 0 0.0218 4.0210 -1.0251 C 0 0 0 0 0 0 -1.1505 3.5130 -0.1717 C 0 0 0 0 0 0 -1.2166 2.0929 -0.2398 O 0 0 0 0 0 0 1.2677 -1.6908 0.3623 H 0 0 0 0 0 0 -0.9178 -0.4819 0.1574 H 0 0 0 0 0 0 3.3837 2.0155 -0.1693 H 0 0 0 0 0 0 5.0736 -1.8984 -1.4127 H 0 0 0 0 0 0 4.1333 0.1865 -4.4003 H 0 0 0 0 0 0 3.6368 -1.4403 -3.9995 H 0 0 0 0 0 0 1.7579 -0.5263 -2.6123 H 0 0 0 0 0 0 2.3048 1.1092 -2.9212 H 0 0 0 0 0 0 2.8072 -0.5514 -5.8053 H 0 0 0 0 0 0 1.2638 -0.1768 -6.5686 H 0 0 0 0 0 0 0.0542 5.1104 -1.0206 H 0 0 0 0 0 0 -0.0847 3.7028 -2.0637 H 0 0 0 0 0 0 -1.0379 3.8279 0.8667 H 0 0 0 0 0 0 -2.0912 3.9263 -0.5352 H 0 0 0 0 0 0 6.5653 -0.1989 -3.7444 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M CHG 1 38 -1 M END > ZINC03887981 > 11_R_10_18_13_12 > -92.26 > 7.23789e-05 > 1 > 10_R_7_11_27 > 11_R_10_18_13_12 > 10_R_7_11_27 > 11_R_10_18_13_12 > ZINC03887981-1749 $$$$ ZINC03888663 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -3.6963 5.7838 7.4797 C 0 0 0 0 0 0 -3.8356 4.5002 6.6557 C 0 0 0 0 0 0 -2.8257 4.4386 5.5050 C 0 0 0 0 0 0 -2.9725 3.2124 4.7404 N 0 0 0 0 0 0 -2.2491 2.8225 3.6750 C 0 0 0 0 0 0 -1.1779 3.5937 3.1715 C 0 0 0 0 0 0 -0.4809 3.1661 2.0239 C 0 0 0 0 0 0 -0.8582 1.9673 1.3889 C 0 0 0 0 0 0 -1.9182 1.1874 1.8857 C 0 0 0 0 0 0 -2.6073 1.6101 3.0377 C 0 0 0 0 0 0 -3.5934 0.8563 3.5550 N 0 0 0 0 0 0 -0.0058 1.4223 -0.0832 S 0 0 0 0 0 0 0.5619 0.0884 0.1474 O 0 0 0 0 0 0 0.8167 2.5288 -0.5887 O 0 0 0 0 0 0 -1.2705 1.2277 -1.2009 N 0 0 0 0 0 0 -2.7024 5.8626 7.9212 H 0 0 0 0 0 0 -3.8610 6.6681 6.8633 H 0 0 0 0 0 0 -4.4230 5.8053 8.2922 H 0 0 0 0 0 0 -4.8511 4.4374 6.2624 H 0 0 0 0 0 0 -3.7004 3.6385 7.3111 H 0 0 0 0 0 0 -1.8099 4.4952 5.8999 H 0 0 0 0 0 0 -2.9622 5.2942 4.8413 H 0 0 0 0 0 0 -3.8796 2.7652 4.7596 H 0 0 0 0 0 0 -0.8891 4.5185 3.6473 H 0 0 0 0 0 0 0.3355 3.7518 1.6272 H 0 0 0 0 0 0 -2.1756 0.2707 1.3758 H 0 0 0 0 0 0 -3.6596 -0.0942 3.2227 H 0 0 0 0 0 0 -3.6510 0.9197 4.5619 H 0 0 0 0 0 0 -1.5766 2.1479 -1.5086 H 0 0 0 0 0 0 -0.9153 0.6882 -1.9872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 M END > ZINC03888663 > -51.8125 > 4.53933e-05 > 1 > ZINC03888663-1750 $$$$ ZINC03888782 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.1118 3.3007 -3.7311 C 0 0 0 0 0 0 2.0175 2.4149 -3.7904 C 0 0 0 0 0 0 0.7102 2.9277 -3.8866 C 0 0 0 0 0 0 0.4843 4.3173 -3.9178 C 0 0 0 0 0 0 1.5797 5.2019 -3.8577 C 0 0 0 0 0 0 2.8918 4.6933 -3.7648 C 0 0 0 0 0 0 3.9303 5.5340 -3.7056 N 0 0 0 0 0 0 -0.6725 1.7899 -3.9245 S 0 0 0 0 0 0 -0.4664 0.8157 -5.0032 O 0 0 0 0 0 0 -1.9243 2.5522 -3.8163 O 0 0 0 0 0 0 -0.4896 0.9249 -2.4528 N 0 0 1 0 0 0 -0.8003 1.6098 -1.1908 C 0 0 1 0 0 0 -0.5831 2.6748 -1.2985 H 0 0 0 0 0 0 -2.2848 1.4611 -0.8027 C 0 0 0 0 0 0 -2.4385 1.8867 0.6616 C 0 0 0 0 0 0 -0.8668 1.4869 1.4844 S 0 0 0 0 0 0 -1.0371 0.2666 2.2820 O 0 0 0 0 0 0 -0.3177 2.7188 2.0630 O 0 0 0 0 0 0 0.0531 1.0735 -0.0324 C 0 0 0 0 0 0 4.1132 2.9016 -3.6592 H 0 0 0 0 0 0 2.1683 1.3458 -3.7645 H 0 0 0 0 0 0 -0.5243 4.6975 -3.9867 H 0 0 0 0 0 0 1.4013 6.2672 -3.8822 H 0 0 0 0 0 0 4.8841 5.2011 -3.7076 H 0 0 0 0 0 0 3.8095 6.5333 -3.7922 H 0 0 0 0 0 0 -0.9682 0.0309 -2.5561 H 0 0 0 0 0 0 -2.9427 2.0389 -1.4532 H 0 0 0 0 0 0 -2.5840 0.4160 -0.8946 H 0 0 0 0 0 0 -2.5776 2.9630 0.7540 H 0 0 0 0 0 0 -3.2514 1.3823 1.1817 H 0 0 0 0 0 0 0.1580 -0.0101 -0.0466 H 0 0 0 0 0 0 1.0440 1.5221 0.0281 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03888782 > 12_S_11_19_14_13 > -48.3248 > 7.20564e-05 > 1 > 11_R_8_12_26 > 12_S_11_19_14_13 > 11_R_8_12_26 > 12_S_11_19_14_13 > ZINC03888782-1751 $$$$ ZINC03889170 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -7.9889 0.5468 -0.2412 C 0 0 0 0 0 0 -8.9190 1.4487 0.3072 C 0 0 0 0 0 0 -8.7631 1.9001 1.6312 C 0 0 0 0 0 0 -7.6766 1.4609 2.4125 C 0 0 0 0 0 0 -6.7314 0.5567 1.8638 C 0 0 0 0 0 0 -6.9031 0.1003 0.5361 C 0 0 0 0 0 0 -5.5958 0.0615 2.6675 C 0 0 0 0 0 0 -4.3513 0.1379 2.3391 N 0 0 0 0 0 0 -3.9923 0.7937 1.2059 N 0 0 0 0 0 0 -2.7224 0.9538 0.8037 C 0 0 0 0 0 0 -1.7487 0.5243 1.4217 O 0 0 0 0 0 0 -2.4988 1.7480 -0.4763 C 0 0 0 0 0 0 -2.5124 3.1658 -0.1852 N 0 0 0 0 0 0 -1.7097 3.9279 0.5679 C 0 0 0 0 0 0 -2.0854 5.1929 0.5464 N 0 0 0 0 0 0 -3.1980 5.1827 -0.2786 N 0 0 0 0 0 0 -3.4555 3.9820 -0.7170 N 0 0 0 0 0 0 -0.6371 3.4151 1.2713 N 0 0 0 0 0 0 -7.5651 1.9452 3.6867 O 0 0 0 0 0 0 -8.1148 0.1915 -1.2544 H 0 0 0 0 0 0 -9.7559 1.7928 -0.2838 H 0 0 0 0 0 0 -9.4798 2.5923 2.0500 H 0 0 0 0 0 0 -6.2071 -0.6106 0.1129 H 0 0 0 0 0 0 -5.8390 -0.3990 3.6258 H 0 0 0 0 0 0 -4.7502 1.2071 0.6797 H 0 0 0 0 0 0 -3.2623 1.5114 -1.2176 H 0 0 0 0 0 0 -1.5303 1.4929 -0.9070 H 0 0 0 0 0 0 -0.1759 4.0154 1.9366 H 0 0 0 0 0 0 -0.5850 2.4175 1.4493 H 0 0 0 0 0 0 -6.7403 1.7580 4.1094 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC03889170 > -9.16343 > 0.000119985 > 1 > ZINC03889170-1752 $$$$ ZINC03889312 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.9581 2.7527 2.3978 C 0 0 0 0 0 0 -1.7152 1.6412 2.8354 C 0 0 0 0 0 0 -1.5846 0.6728 1.9001 C 0 0 0 0 0 0 -2.1841 -0.5754 1.9809 N 0 0 0 0 0 0 -3.6679 -0.0218 4.8733 H 0 0 0 0 0 0 -2.9079 -0.7591 3.0553 C 0 0 0 0 0 0 -3.0940 0.1980 4.0754 N 0 0 0 0 0 0 -2.5373 1.4214 4.0500 C 0 0 0 0 0 0 -2.6885 2.2655 4.9278 O 0 0 0 0 0 0 -0.7688 1.1864 0.9108 N 0 0 0 0 0 0 -0.3881 2.4645 1.2261 N 0 0 0 0 0 0 -0.2952 0.5213 -0.3486 C 0 0 1 0 0 0 -0.6582 -0.5049 -0.2817 H 0 0 0 0 0 0 -0.7906 1.2892 -1.5882 C 0 0 1 0 0 0 -1.3086 2.2004 -1.2810 H 0 0 0 0 0 0 0.5069 1.5987 -2.3211 C 0 0 2 0 0 0 0.7752 0.7851 -2.9985 H 0 0 0 0 0 0 1.5287 1.6570 -1.1810 C 0 0 1 0 0 0 1.4497 2.6041 -0.6444 H 0 0 0 0 0 0 1.1041 0.5714 -0.3652 O 0 0 0 0 0 0 2.9738 1.3775 -1.6132 C 0 0 0 0 0 0 3.8253 1.6188 -0.5152 O 0 0 0 0 0 0 0.3585 2.8098 -3.0405 O 0 0 0 0 0 0 -1.6040 0.5183 -2.4504 O 0 0 0 0 0 0 -0.8071 3.7156 2.8643 H 0 0 0 0 0 0 -3.4358 -1.6949 3.2451 H 0 0 0 0 0 0 3.0883 0.3499 -1.9610 H 0 0 0 0 0 0 3.2682 2.0363 -2.4306 H 0 0 0 0 0 0 3.4297 1.2022 0.2399 H 0 0 0 0 0 0 1.2148 3.1331 -3.2775 H 0 0 0 0 0 0 -1.7581 1.0586 -3.2135 H 0 0 0 0 0 0 1 11 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 24 31 1 0 0 0 M END > ZINC03889312 > 12_R_20_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 23.0987 > 0.00010322 > 1 > 12_R_20_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_R_20_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC03889312-1753 $$$$ ZINC03889328 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 3.0248 -6.1328 1.6044 C 0 0 0 0 0 0 2.5586 -5.4333 0.3200 C 0 0 0 0 0 0 2.3433 -6.4283 -0.8331 C 0 0 0 0 0 0 1.3917 -4.5045 0.5567 C 0 0 0 0 0 0 1.3389 -3.1363 0.6946 C 0 0 0 0 0 0 0.0034 -2.7575 0.8764 N 0 0 0 0 0 0 -0.7449 -3.8093 0.8809 N 0 0 0 0 0 0 0.0579 -4.8833 0.6985 N 0 0 0 0 0 0 -0.5361 -6.1644 0.6699 C 0 0 0 0 0 0 -1.5563 -6.5257 -0.2599 C 0 0 0 0 0 0 -1.9361 -7.7592 -0.0602 N 0 0 0 0 0 0 -1.1520 -8.2003 1.0187 O 0 0 0 0 0 0 -0.2889 -7.1820 1.4578 N 0 0 0 0 0 0 -2.1172 -5.7426 -1.2798 N 0 0 0 0 0 0 2.4687 -2.1509 0.6752 C 0 0 0 0 0 0 3.6564 -2.4697 0.6283 O 0 0 0 0 0 0 2.0405 -0.8831 0.7124 N 0 0 0 0 0 0 2.8300 0.2193 0.7308 N 0 0 0 0 0 0 2.2977 1.3874 0.8528 C 0 0 0 0 0 0 0.8723 1.6915 1.0916 C 0 0 0 0 0 0 -0.1037 0.9113 1.7793 C 0 0 0 0 0 0 -1.2517 1.6532 1.7361 C 0 0 0 0 0 0 -1.0456 2.8364 1.0877 O 0 0 0 0 0 0 0.2629 2.8515 0.7084 C 0 0 0 0 0 0 2.2623 -6.7874 2.0220 H 0 0 0 0 0 0 3.9118 -6.7394 1.4201 H 0 0 0 0 0 0 3.2870 -5.4008 2.3693 H 0 0 0 0 0 0 3.4035 -4.8286 -0.0065 H 0 0 0 0 0 0 2.0490 -5.9117 -1.7473 H 0 0 0 0 0 0 3.2656 -6.9680 -1.0506 H 0 0 0 0 0 0 1.5870 -7.1785 -0.6100 H 0 0 0 0 0 0 -1.8263 -4.7893 -1.4413 H 0 0 0 0 0 0 -2.8344 -6.1225 -1.8790 H 0 0 0 0 0 0 1.0415 -0.7313 0.7462 H 0 0 0 0 0 0 2.9647 2.2457 0.7641 H 0 0 0 0 0 0 0.0059 -0.0515 2.2581 H 0 0 0 0 0 0 -2.2550 1.5034 2.1100 H 0 0 0 0 0 0 0.5863 3.7392 0.1834 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 24 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 M END > ZINC03889328 > 37.0687 > 7.27902e-05 > 1 > ZINC03889328-1754 $$$$ ZINC03889588 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 4.9535 7.6827 1.7843 C 0 0 0 0 0 0 4.9157 8.1306 0.3155 C 0 0 0 0 0 0 3.9822 9.3065 0.1137 C 0 0 0 0 0 0 2.7159 9.1910 -0.0944 N 0 0 0 0 0 0 2.1549 7.9560 -0.1147 N 0 0 0 0 0 0 0.8587 7.6937 -0.3233 C 0 0 0 0 0 0 0.0094 8.5570 -0.5448 O 0 0 0 0 0 0 0.5519 6.2287 -0.2556 C 0 0 0 0 0 0 -0.6633 5.6067 -0.4057 C 0 0 0 0 0 0 -0.3658 4.2596 -0.2311 N 0 0 0 0 0 0 0.9566 4.0836 0.0072 N 0 0 0 0 0 0 1.5197 5.2469 -0.0132 N 0 0 0 0 0 0 -1.2394 3.1416 -0.2506 C 0 0 0 0 0 0 -0.8777 1.8424 -0.7316 C 0 0 0 0 0 0 -1.8851 1.0190 -0.6175 N 0 0 0 0 0 0 -2.9151 1.7922 -0.0594 O 0 0 0 0 0 0 -2.4862 3.1123 0.1564 N 0 0 0 0 0 0 0.3392 1.4135 -1.2839 N 0 0 0 0 0 0 -2.0372 6.1407 -0.6871 C 0 0 0 0 0 0 4.5594 10.6890 0.1891 C 0 0 0 0 0 0 3.9694 7.3673 2.1337 H 0 0 0 0 0 0 5.6342 6.8413 1.9152 H 0 0 0 0 0 0 5.2954 8.4871 2.4367 H 0 0 0 0 0 0 4.6327 7.2898 -0.3186 H 0 0 0 0 0 0 5.9197 8.4040 -0.0108 H 0 0 0 0 0 0 2.7607 7.1685 0.0670 H 0 0 0 0 0 0 0.4444 0.4640 -1.6079 H 0 0 0 0 0 0 1.1220 2.0397 -1.4041 H 0 0 0 0 0 0 -2.6057 6.2504 0.2367 H 0 0 0 0 0 0 -1.9990 7.1160 -1.1716 H 0 0 0 0 0 0 -2.5940 5.4794 -1.3509 H 0 0 0 0 0 0 5.0152 10.8631 1.1636 H 0 0 0 0 0 0 5.3244 10.8304 -0.5741 H 0 0 0 0 0 0 3.7950 11.4529 0.0384 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03889588 > 27.9586 > 4.75907e-05 > 1 > ZINC03889588-1755 $$$$ ZINC03889864 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -0.7196 4.9598 -3.2456 C 0 0 0 0 0 0 -0.3679 3.5381 -2.8347 C 0 0 0 0 0 0 0.5013 2.9120 -3.4353 O 0 0 0 0 0 0 -1.0387 3.0217 -1.8035 N 0 0 0 0 0 0 -0.8196 1.6952 -1.2361 C 0 0 1 0 0 0 -0.6709 1.0229 -2.0831 H 0 0 0 0 0 0 0.4792 1.6713 -0.3927 C 0 0 0 0 0 0 0.4597 2.6368 0.6490 O 0 0 0 0 0 0 -2.0715 1.2154 -0.4708 C 0 0 0 0 0 0 -2.6998 1.9001 0.4102 N 0 0 0 0 0 0 -2.0548 3.1509 0.7100 O 0 0 0 0 0 0 -2.6107 -0.1111 -0.8816 C 0 0 0 0 0 0 -1.7599 -1.2110 -1.1430 C 0 0 0 0 0 0 -2.2915 -2.4611 -1.5198 C 0 0 0 0 0 0 -3.6877 -2.6476 -1.6379 C 0 0 0 0 0 0 -4.5398 -1.5536 -1.3662 C 0 0 0 0 0 0 -4.0073 -0.3043 -0.9896 C 0 0 0 0 0 0 -4.2438 -3.9588 -2.0324 N 0 3 0 0 0 0 -5.4621 -4.0667 -2.1268 O 0 0 0 0 0 0 -3.4596 -4.8775 -2.2480 O 0 5 0 0 0 0 -1.7642 5.0224 -3.5502 H 0 0 0 0 0 0 -0.5524 5.6491 -2.4180 H 0 0 0 0 0 0 -0.0998 5.2774 -4.0846 H 0 0 0 0 0 0 -1.7247 3.5815 -1.3108 H 0 0 0 0 0 0 0.6376 0.6818 0.0389 H 0 0 0 0 0 0 1.3409 1.8673 -1.0334 H 0 0 0 0 0 0 1.3365 2.7159 1.0046 H 0 0 0 0 0 0 -1.1134 2.9295 0.7394 H 0 0 0 0 0 0 -0.6883 -1.1139 -1.0500 H 0 0 0 0 0 0 -1.6208 -3.2858 -1.7158 H 0 0 0 0 0 0 -5.6116 -1.6709 -1.4428 H 0 0 0 0 0 0 -4.6821 0.5152 -0.7810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03889864 > 5_R_4_7_9_6 > 14.0522 > 9.32978e-05 > 1 > 5_R_4_7_9_6 > 5_R_4_7_9_6 > ZINC03889864-1756 $$$$ ZINC03889866 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 2.5911 -5.4504 -3.0491 C 0 0 0 0 0 0 3.0730 -4.3691 -2.0942 C 0 0 0 0 0 0 4.2105 -3.9157 -2.1878 O 0 0 0 0 0 0 2.2109 -3.9526 -1.1650 N 0 0 0 0 0 0 2.4967 -2.9568 -0.1373 C 0 0 2 0 0 0 3.0740 -2.1708 -0.6277 H 0 0 0 0 0 0 3.3895 -3.5620 0.9741 C 0 0 0 0 0 0 2.7987 -4.7067 1.5725 O 0 0 0 0 0 0 1.1903 -2.3222 0.3859 C 0 0 0 0 0 0 0.1613 -2.9772 0.7755 N 0 0 0 0 0 0 0.3750 -4.4001 0.7833 O 0 0 0 0 0 0 1.1283 -0.8348 0.3323 C 0 0 0 0 0 0 -0.0653 -0.1905 -0.0678 C 0 0 0 0 0 0 -0.1499 1.2154 -0.1154 C 0 0 0 0 0 0 0.9572 2.0164 0.2443 C 0 0 0 0 0 0 2.1482 1.3758 0.6558 C 0 0 0 0 0 0 2.2318 -0.0306 0.7030 C 0 0 0 0 0 0 0.8706 3.4910 0.1958 N 0 3 0 0 0 0 -0.1834 3.9976 -0.1745 O 0 0 0 0 0 0 1.8585 4.1387 0.5273 O 0 5 0 0 0 0 1.7324 -5.1000 -3.6216 H 0 0 0 0 0 0 3.3820 -5.7189 -3.7500 H 0 0 0 0 0 0 2.3048 -6.3465 -2.4984 H 0 0 0 0 0 0 1.2924 -4.3751 -1.0970 H 0 0 0 0 0 0 4.3576 -3.8467 0.5580 H 0 0 0 0 0 0 3.5952 -2.8197 1.7469 H 0 0 0 0 0 0 3.4560 -5.1470 2.0974 H 0 0 0 0 0 0 1.2703 -4.5020 1.1358 H 0 0 0 0 0 0 -0.9297 -0.7803 -0.3423 H 0 0 0 0 0 0 -1.0747 1.6798 -0.4275 H 0 0 0 0 0 0 3.0056 1.9684 0.9424 H 0 0 0 0 0 0 3.1550 -0.4808 1.0368 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03889866 > 5_S_4_7_9_6 > 14.052 > 9.93483e-05 > 1 > 5_S_4_7_9_6 > 5_S_4_7_9_6 > ZINC03889866-1757 $$$$ ZINC03890013 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.9208 -0.7257 -0.4223 C 0 0 0 0 0 0 0.4272 -0.4364 -0.4828 C 0 0 0 0 0 0 -0.3478 -1.3487 -0.7550 O 0 0 0 0 0 0 0.0695 0.8360 -0.2371 N 0 0 0 0 0 0 -1.2239 1.4274 -0.2136 C 0 0 0 0 0 0 -1.2851 2.8369 -0.2157 C 0 0 0 0 0 0 -2.5256 3.5012 -0.1790 C 0 0 0 0 0 0 -3.7293 2.7642 -0.1334 C 0 0 0 0 0 0 -3.6717 1.3571 -0.1221 C 0 0 0 0 0 0 -2.4317 0.6907 -0.1582 C 0 0 0 0 0 0 -4.9336 3.3662 -0.0976 N 0 0 0 0 0 0 -5.1275 4.6917 -0.0945 N 0 0 0 0 0 0 -6.3165 5.2214 -0.0645 C 0 0 0 0 0 0 -7.6145 4.4417 -0.0295 C 0 0 0 0 0 0 -7.6833 3.2063 -0.0233 O 0 0 0 0 0 0 -8.7460 5.1689 -0.0038 N 0 0 0 0 0 0 -8.7743 6.5610 -0.0072 C 0 0 0 0 0 0 -7.7240 7.3125 -0.0343 N 0 0 0 0 0 0 -6.4444 6.7334 -0.0640 C 0 0 0 0 0 0 -5.4387 7.4466 -0.0893 O 0 0 0 0 0 0 -10.0454 7.0756 0.0220 N 0 0 0 0 0 0 2.3198 -0.4819 0.5621 H 0 0 0 0 0 0 2.1096 -1.7829 -0.6121 H 0 0 0 0 0 0 2.4542 -0.1460 -1.1754 H 0 0 0 0 0 0 0.8348 1.4714 -0.0817 H 0 0 0 0 0 0 -0.3827 3.4286 -0.2508 H 0 0 0 0 0 0 -2.5446 4.5815 -0.1863 H 0 0 0 0 0 0 -4.5787 0.7722 -0.0829 H 0 0 0 0 0 0 -2.4375 -0.3881 -0.1359 H 0 0 0 0 0 0 -5.7530 2.7572 -0.0748 H 0 0 0 0 0 0 -9.6018 4.6407 0.0188 H 0 0 0 0 0 0 -10.1874 8.0757 0.0222 H 0 0 0 0 0 0 -10.9060 6.5533 0.0428 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03890013 > 36.4106 > 5.18342e-05 > 1 > ZINC03890013-1758 $$$$ ZINC03890014 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -4.0194 -0.9827 1.2293 C 0 0 0 0 0 0 -2.5601 -0.5783 1.0708 C 0 0 0 0 0 0 -1.6932 -1.4471 1.0943 O 0 0 0 0 0 0 -2.3324 0.7386 0.9266 N 0 0 0 0 0 0 -1.1029 1.4333 0.7559 C 0 0 0 0 0 0 0.1142 0.8104 0.3886 C 0 0 0 0 0 0 1.2848 1.5757 0.2239 C 0 0 0 0 0 0 1.2613 2.9707 0.4154 C 0 0 0 0 0 0 0.0464 3.5954 0.7728 C 0 0 0 0 0 0 -1.1248 2.8321 0.9381 C 0 0 0 0 0 0 2.4007 3.6689 0.2481 N 0 0 0 0 0 0 2.5175 4.9939 0.3968 N 0 0 0 0 0 0 3.6468 5.6191 0.2276 C 0 0 0 0 0 0 3.6531 7.1059 0.4238 C 0 0 0 0 0 0 2.6510 7.7572 0.7324 O 0 0 0 0 0 0 4.8304 7.7324 0.2460 N 0 0 0 0 0 0 6.0110 7.0821 -0.1026 C 0 0 0 0 0 0 6.1129 5.8083 -0.2960 N 0 0 0 0 0 0 4.9845 4.9852 -0.1554 C 0 0 0 0 0 0 5.0797 3.7660 -0.3408 O 0 0 0 0 0 0 7.0801 7.9323 -0.2258 N 0 0 0 0 0 0 -4.6022 -0.6648 0.3649 H 0 0 0 0 0 0 -4.1046 -2.0665 1.3152 H 0 0 0 0 0 0 -4.4452 -0.5372 2.1282 H 0 0 0 0 0 0 -3.1509 1.3218 0.9848 H 0 0 0 0 0 0 0.1784 -0.2536 0.2197 H 0 0 0 0 0 0 2.2017 1.0768 -0.0541 H 0 0 0 0 0 0 0.0040 4.6644 0.9228 H 0 0 0 0 0 0 -2.0380 3.3385 1.2121 H 0 0 0 0 0 0 3.2347 3.1330 -0.0078 H 0 0 0 0 0 0 4.8140 8.7289 0.3826 H 0 0 0 0 0 0 7.9903 7.5724 -0.4753 H 0 0 0 0 0 0 7.0725 8.9301 -0.0893 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03890014 > 37.9242 > 7.7283e-05 > 1 > ZINC03890014-1759 $$$$ ZINC03890114 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 1.0863 2.0921 -0.4059 C 0 0 0 0 0 0 -0.1053 1.3435 -0.5456 C 0 0 0 0 0 0 -0.0088 -0.0572 -0.5032 C 0 0 0 0 0 0 1.2071 -0.6893 -0.3308 C 0 0 0 0 0 0 2.4053 0.0314 -0.1895 C 0 0 0 0 0 0 2.3411 1.4446 -0.2281 C 0 0 0 0 0 0 3.4861 2.1414 -0.0933 N 0 0 0 0 0 0 3.5757 3.4777 -0.1100 N 0 0 0 0 0 0 4.7112 4.1006 0.0251 C 0 0 0 0 0 0 6.0539 3.4254 0.2150 C 0 0 0 0 0 0 6.2142 2.1989 0.2621 O 0 0 0 0 0 0 7.1182 4.2392 0.3367 N 0 0 0 0 0 0 7.0413 5.6291 0.2970 C 0 0 0 0 0 0 5.9458 6.2951 0.1396 N 0 0 0 0 0 0 4.7238 5.6176 -0.0056 C 0 0 0 0 0 0 3.6757 6.2491 -0.1561 O 0 0 0 0 0 0 8.2593 6.2424 0.4431 N 0 0 0 0 0 0 0.9843 -2.1701 -0.3283 C 0 0 0 0 0 0 -0.4273 -2.2906 -0.5102 O 0 0 0 0 0 0 -1.0514 -1.0861 -0.6175 C 0 0 0 0 0 0 -2.2557 -0.9058 -0.7787 O 0 0 0 0 0 0 1.0290 3.1710 -0.4364 H 0 0 0 0 0 0 -1.0609 1.8294 -0.6809 H 0 0 0 0 0 0 3.3436 -0.4865 -0.0558 H 0 0 0 0 0 0 4.3460 1.6048 0.0306 H 0 0 0 0 0 0 8.0050 3.7812 0.4624 H 0 0 0 0 0 0 9.1505 5.7908 0.5692 H 0 0 0 0 0 0 8.3234 7.2506 0.4300 H 0 0 0 0 0 0 1.2943 -2.6105 0.6196 H 0 0 0 0 0 0 1.5250 -2.6482 -1.1454 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC03890114 > 63.6562 > 7.50242e-05 > 1 > ZINC03890114-1760 $$$$ ZINC03890115 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -0.0962 1.0929 0.0557 C 0 0 0 0 0 0 -1.3205 1.7958 0.1384 C 0 0 0 0 0 0 -1.2672 3.1828 0.3542 C 0 0 0 0 0 0 -0.0619 3.8449 0.4822 C 0 0 0 0 0 0 1.1681 3.1698 0.4038 C 0 0 0 0 0 0 1.1477 1.7716 0.1871 C 0 0 0 0 0 0 2.3237 1.1194 0.1111 N 0 0 0 0 0 0 2.4599 -0.1965 -0.0896 N 0 0 0 0 0 0 3.6248 -0.7749 -0.1544 C 0 0 0 0 0 0 3.6544 -2.2565 -0.3830 C 0 0 0 0 0 0 2.6395 -2.9468 -0.5113 O 0 0 0 0 0 0 4.8686 -2.8324 -0.4463 N 0 0 0 0 0 0 6.0665 -2.1356 -0.3131 C 0 0 0 0 0 0 6.1513 -0.8612 -0.1141 N 0 0 0 0 0 0 4.9841 -0.0875 -0.0192 C 0 0 0 0 0 0 5.0621 1.1327 0.1713 O 0 0 0 0 0 0 7.1732 -2.9395 -0.4140 N 0 0 0 0 0 0 -0.3326 5.3013 0.7018 C 0 0 0 0 0 0 -1.7591 5.3768 0.6832 O 0 0 0 0 0 0 -2.3499 4.1674 0.4835 C 0 0 0 0 0 0 -3.5578 3.9516 0.4245 O 0 0 0 0 0 0 -0.1192 0.0252 -0.1100 H 0 0 0 0 0 0 -2.2684 1.2867 0.0395 H 0 0 0 0 0 0 2.0979 3.7100 0.5072 H 0 0 0 0 0 0 3.1731 1.6811 0.2160 H 0 0 0 0 0 0 4.8669 -3.8267 -0.6002 H 0 0 0 0 0 0 7.1796 -3.9348 -0.5679 H 0 0 0 0 0 0 8.0992 -2.5444 -0.3332 H 0 0 0 0 0 0 0.0630 5.6320 1.6623 H 0 0 0 0 0 0 0.1004 5.9042 -0.0967 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC03890115 > 64.6153 > 0.00014908 > 1 > ZINC03890115-1761 $$$$ ZINC03890166 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 1.1172 3.2702 -0.0782 C 0 0 0 0 0 0 -0.1275 3.9390 -0.1350 C 0 0 0 0 0 0 -1.2829 3.1600 -0.3103 C 0 0 0 0 0 0 -1.2134 1.7855 -0.4242 C 0 0 0 0 0 0 0.0107 1.0973 -0.3710 C 0 0 0 0 0 0 1.1938 1.8540 -0.1951 C 0 0 0 0 0 0 2.3700 1.1980 -0.1435 N 0 0 0 0 0 0 3.5642 1.7728 0.0175 N 0 0 0 0 0 0 4.6580 1.0676 0.0572 C 0 0 0 0 0 0 5.9712 1.7379 0.2376 C 0 0 0 0 0 0 7.1361 1.1735 0.2962 N 0 0 0 0 0 0 7.2057 -0.2261 0.1801 C 0 0 0 0 0 0 8.2634 -0.8421 0.2242 O 0 0 0 0 0 0 6.0605 -0.9282 0.0125 N 0 0 0 0 0 0 4.8082 -0.4335 -0.0603 C 0 0 0 0 0 0 3.8425 -1.1894 -0.2160 O 0 0 0 0 0 0 5.8785 3.1185 0.3499 N 0 0 0 0 0 0 -2.5996 1.2459 -0.5999 C 0 0 0 0 0 0 -3.4146 2.4188 -0.5728 O 0 0 0 0 0 0 -2.6933 3.5602 -0.4060 C 0 0 0 0 0 0 -3.1433 4.7016 -0.3478 O 0 0 0 0 0 0 2.0141 3.8557 0.0562 H 0 0 0 0 0 0 -0.1944 5.0139 -0.0471 H 0 0 0 0 0 0 0.0374 0.0213 -0.4627 H 0 0 0 0 0 0 2.3228 0.1831 -0.2367 H 0 0 0 0 0 0 6.1622 -1.9258 -0.0655 H 0 0 0 0 0 0 4.9824 3.5876 0.3079 H 0 0 0 0 0 0 6.6685 3.7320 0.4768 H 0 0 0 0 0 0 -2.8623 0.5696 0.2139 H 0 0 0 0 0 0 -2.6986 0.7242 -1.5522 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC03890166 > 40.3851 > 0.000162142 > 1 > ZINC03890166-1762 $$$$ ZINC03890779 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.8387 3.3302 -1.0164 C 0 0 0 0 0 0 -1.7167 1.8051 -1.1399 C 0 0 0 0 0 0 -0.7095 1.2458 -0.1197 C 0 0 0 0 0 0 -0.9144 1.8214 1.2731 C 0 0 0 0 0 0 -1.6341 2.9411 1.4905 C 0 0 0 0 0 0 -2.3097 3.7417 0.3900 C 0 0 0 0 0 0 -0.2997 1.0734 2.2782 N 0 0 0 0 0 0 -0.3781 1.4261 3.5845 N 0 0 0 0 0 0 0.2620 0.5931 4.3305 C 0 0 0 0 0 0 0.2975 0.7994 5.6902 N 0 0 0 0 0 0 0.9724 -0.0616 6.4515 C 0 0 0 0 0 0 1.1395 0.0885 7.6615 O 0 0 0 0 0 0 1.5601 -1.2557 5.7005 C 0 0 1 0 0 0 1.0012 -2.1524 5.9742 H 0 0 0 0 0 0 1.2223 -0.9045 3.9647 S 0 0 0 0 0 0 3.0684 -1.4225 5.9868 C 0 0 0 0 0 0 3.3303 -2.3931 7.1396 C 0 0 0 0 0 0 3.8005 -3.4970 6.8736 O 0 0 0 0 0 0 3.0128 -1.9384 8.3673 N 0 0 0 0 0 0 3.1767 -2.5452 9.5502 C 0 0 0 0 0 0 3.7092 -3.6258 9.7605 O 0 0 0 0 0 0 2.6886 -1.8372 10.5601 N 0 0 0 0 0 0 -0.8678 3.7839 -1.2216 H 0 0 0 0 0 0 -2.5249 3.7208 -1.7688 H 0 0 0 0 0 0 -1.4153 1.5291 -2.1509 H 0 0 0 0 0 0 -2.6944 1.3507 -0.9735 H 0 0 0 0 0 0 -0.7667 0.1568 -0.0965 H 0 0 0 0 0 0 0.3013 1.5039 -0.4381 H 0 0 0 0 0 0 -1.7774 3.3091 2.4959 H 0 0 0 0 0 0 -2.1220 4.8036 0.5506 H 0 0 0 0 0 0 -3.3857 3.5923 0.4839 H 0 0 0 0 0 0 0.2282 0.2332 2.0554 H 0 0 0 0 0 0 -0.1421 1.6125 6.0896 H 0 0 0 0 0 0 3.5681 -1.8211 5.1031 H 0 0 0 0 0 0 3.5526 -0.4673 6.1957 H 0 0 0 0 0 0 2.5582 -1.0364 8.3741 H 0 0 0 0 0 0 2.2191 -0.9553 10.4413 H 0 0 0 0 0 0 2.7899 -2.2520 11.4740 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03890779 > 13_S_15_11_16_14 > -79.0915 > 6.95019e-05 > 1 > 13_S_15_11_16_14 > 13_S_15_11_16_14 > ZINC03890779-1763 $$$$ ZINC03890966 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.1157 -4.7625 0.1336 C 0 0 0 0 0 0 5.1350 -3.7219 0.1681 N 0 0 0 0 0 0 6.5115 -3.8942 0.2830 C 0 0 0 0 0 0 7.2988 -5.1208 0.3935 C 0 0 0 0 0 0 6.7980 -6.2430 0.3952 O 0 0 0 0 0 0 8.6234 -4.9011 0.4912 N 0 0 0 0 0 0 9.2111 -5.7130 0.5706 H 0 0 0 0 0 0 9.2591 -3.6997 0.4928 C 0 0 0 0 0 0 10.4844 -3.6645 0.5898 O 0 0 0 0 0 0 8.4943 -2.5685 0.3842 N 0 0 0 0 0 0 7.0809 -2.6654 0.2756 C 0 0 0 0 0 0 6.1148 -1.6757 0.1514 N 0 0 0 0 0 0 4.9796 -2.3773 0.0885 C 0 0 0 0 0 0 3.7108 -1.8285 -0.0514 N 0 0 0 0 0 0 3.5369 -0.5074 -0.1275 N 0 0 0 0 0 0 2.3573 0.0177 -0.2585 C 0 0 0 0 0 0 2.2092 1.5030 -0.3403 C 0 0 0 0 0 0 1.1144 2.1363 -0.4687 N 0 0 0 0 0 0 -0.0789 1.3307 -0.5397 C 0 0 0 0 0 0 -0.1634 0.0565 -0.4885 N 0 0 0 0 0 0 1.0118 -0.7058 -0.3468 C 0 0 0 0 0 0 0.9608 -1.9375 -0.2943 O 0 0 0 0 0 0 -1.2590 1.9960 -0.6773 O 0 0 0 0 0 0 3.3898 2.2038 -0.2657 O 0 0 0 0 0 0 9.1283 -1.2496 0.3789 C 0 0 0 0 0 0 4.1718 -5.2959 -0.8156 H 0 0 0 0 0 0 4.2836 -5.4702 0.9459 H 0 0 0 0 0 0 3.1148 -4.3489 0.2492 H 0 0 0 0 0 0 2.9166 -2.4562 -0.0971 H 0 0 0 0 0 0 -1.8958 1.3006 -0.7030 H 0 0 0 0 0 0 3.1195 3.1049 -0.3319 H 0 0 0 0 0 0 9.6895 -1.0928 1.3008 H 0 0 0 0 0 0 9.8210 -1.1636 -0.4591 H 0 0 0 0 0 0 8.4031 -0.4401 0.2923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 23 30 1 0 0 0 24 31 1 0 0 0 25 32 1 0 0 0 25 33 1 0 0 0 25 34 1 0 0 0 M END > ZINC03890966 > -14.9848 > 0.000121226 > 1 > ZINC03890966-1764 $$$$ ZINC03891146 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.3473 -0.6240 -2.1615 C 0 0 0 0 0 0 -1.4188 -0.9848 -1.1534 C 0 0 0 0 0 0 -1.1290 -0.0628 -0.0952 C 0 0 0 0 0 0 -1.7908 1.1867 -0.0333 C 0 0 0 0 0 0 -2.7122 1.4988 -1.0417 C 0 0 0 0 0 0 -2.9793 0.6247 -2.0713 C 0 0 0 0 0 0 -3.8998 1.1702 -2.9032 O 0 0 0 0 0 0 -4.1927 2.4412 -2.3773 C 0 0 0 0 0 0 -3.4574 2.6208 -1.1923 O 0 0 0 0 0 0 -0.1796 -0.3966 0.9710 N 0 3 0 0 0 0 1.0130 -0.3911 0.7065 O 0 0 0 0 0 0 -0.6707 -0.7546 2.0396 O 0 5 0 0 0 0 -0.7572 -2.3076 -1.2953 C 0 0 0 0 0 0 -0.7147 -3.3121 -0.4754 N 0 0 0 0 0 0 -1.5720 -3.0870 0.5856 N 0 0 0 0 0 0 -1.4368 -3.7935 1.7352 C 0 0 0 0 0 0 -0.3456 -5.3274 2.5979 H 0 0 0 0 0 0 -2.2239 -3.4876 2.7911 N 0 0 0 0 0 0 -2.2755 -4.0773 4.0975 N 0 3 0 0 0 0 -1.5258 -5.0213 4.3130 O 0 0 0 0 0 0 -3.0847 -3.5636 4.8541 O 0 5 0 0 0 0 -2.5756 -1.2813 -2.9897 H 0 0 0 0 0 0 -1.5879 1.8886 0.7634 H 0 0 0 0 0 0 -3.9165 3.2106 -3.1006 H 0 0 0 0 0 0 -5.2606 2.5191 -2.1668 H 0 0 0 0 0 0 -0.2197 -2.4427 -2.2362 H 0 0 0 0 0 0 -2.2684 -2.3588 0.4844 H 0 0 0 0 0 0 -2.8658 -2.7120 2.7586 H 0 0 0 0 0 0 -0.5060 -4.7658 1.7652 N 0 3 0 0 0 0 0.0622 -4.9224 0.9399 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 18 1 0 0 0 16 29 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 29 30 1 0 0 0 M CHG 5 10 1 12 -1 19 1 21 -1 29 1 M END > ZINC03891146 > 40.0874 > 9.1368e-05 > 1 > ZINC03891146-1765 $$$$ ZINC03891167 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -6.4904 1.5596 1.0891 C 0 0 0 0 0 0 -6.4619 2.8115 0.3156 N 0 0 0 0 0 0 -5.4733 3.4125 -0.3737 C 0 0 0 0 0 0 -3.5366 3.5454 -1.0605 H 0 0 0 0 0 0 -6.0868 4.5542 -1.0392 C 0 0 0 0 0 0 -5.5528 5.4826 -1.7561 N 0 0 0 0 0 0 -4.2342 5.6118 -1.7525 N 0 0 0 0 0 0 -3.5247 6.0540 -0.6161 C 0 0 0 0 0 0 -2.2019 5.8174 -0.3183 C 0 0 0 0 0 0 -1.9680 6.4694 0.8815 N 0 0 0 0 0 0 -1.0969 6.4983 1.3937 H 0 0 0 0 0 0 -3.1378 6.9709 1.2902 C 0 0 0 0 0 0 -4.1410 6.6979 0.4575 N 0 0 0 0 0 0 -1.1791 4.9730 -0.9462 C 0 0 0 0 0 0 -1.5393 3.9409 -1.5049 O 0 0 0 0 0 0 0.0874 5.3651 -0.8943 N 0 0 0 0 0 0 -7.4947 4.5055 -0.7274 C 0 0 0 0 0 0 -9.3790 5.4220 -0.9910 H 0 0 0 0 0 0 -7.6936 3.4584 0.0973 N 0 0 0 0 0 0 -7.4536 1.3921 1.5734 H 0 0 0 0 0 0 -6.2842 0.7066 0.4405 H 0 0 0 0 0 0 -5.7261 1.5809 1.8676 H 0 0 0 0 0 0 -3.7516 5.8731 -2.6131 H 0 0 0 0 0 0 -3.2653 7.5007 2.2246 H 0 0 0 0 0 0 0.7853 4.7864 -1.3427 H 0 0 0 0 0 0 0.3541 6.2605 -0.5158 H 0 0 0 0 0 0 -8.5631 3.1720 0.5284 H 0 0 0 0 0 0 -4.1912 2.9921 -0.4943 N 0 3 0 0 0 0 -3.7971 2.1769 -0.0435 H 0 0 0 0 0 0 -8.3864 5.4068 -1.1949 N 0 3 0 0 0 0 -8.0188 6.1653 -1.7698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 3 5 1 0 0 0 3 28 2 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 19 1 0 0 0 17 30 2 0 0 0 18 30 1 0 0 0 19 27 1 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 M CHG 2 28 1 30 1 M END > ZINC03891167 > 92.8709 > 8.42345e-05 > 1 > ZINC03891167-1766 $$$$ ZINC03891779 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 1.0638 -4.0874 0.2478 C 0 0 0 0 0 0 0.5828 -2.6567 0.1074 C 0 0 0 0 0 0 -0.7392 -2.3325 0.1402 C 0 0 0 0 0 0 -1.1910 -0.9216 0.0016 C 0 0 0 0 0 0 -2.3668 -0.5695 -0.0430 O 0 0 0 0 0 0 -0.0772 0.0586 -0.1316 C 0 0 0 0 0 0 -0.0399 1.4055 -0.2099 N 0 0 0 0 0 0 1.2237 1.8385 -0.3488 N 0 0 0 0 0 0 1.9768 0.7423 -0.2970 C 0 0 0 0 0 0 1.1703 -0.3851 -0.1520 N 0 3 0 0 0 0 1.5936 -1.7034 -0.0522 N 0 0 0 0 0 0 2.5839 -1.9137 -0.0567 H 0 0 0 0 0 0 -1.1426 2.3794 -0.0701 C 0 0 0 0 0 0 -1.6700 2.4259 1.3738 C 0 0 0 0 0 0 -1.2267 1.6357 2.2134 O 0 0 0 0 0 0 -2.6107 3.3343 1.6587 N 0 0 0 0 0 0 -3.1533 3.4067 2.9399 N 0 0 0 0 0 0 0.7378 -4.5070 1.2014 H 0 0 0 0 0 0 0.6470 -4.7097 -0.5463 H 0 0 0 0 0 0 2.1505 -4.1737 0.2016 H 0 0 0 0 0 0 -1.5009 -3.0909 0.2666 H 0 0 0 0 0 0 3.0560 0.7412 -0.3557 H 0 0 0 0 0 0 -0.7877 3.3678 -0.3682 H 0 0 0 0 0 0 -1.9474 2.0938 -0.7493 H 0 0 0 0 0 0 -2.9736 3.9599 0.9520 H 0 0 0 0 0 0 -2.9660 2.5224 3.4144 H 0 0 0 0 0 0 -2.6842 4.1407 3.4685 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M CHG 1 10 1 M END > ZINC03891779 > 38.605 > 0.000104327 > 1 > ZINC03891779-1767 $$$$ ZINC03893627 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.6034 9.5262 -0.6943 C 0 0 0 0 0 0 -2.5437 8.3166 0.0475 O 0 0 0 0 0 0 -1.3529 7.6254 0.0700 C 0 0 0 0 0 0 -1.3214 6.4357 0.8231 C 0 0 0 0 0 0 -0.1474 5.6623 0.9018 C 0 0 0 0 0 0 1.0200 6.0640 0.2153 C 0 0 0 0 0 0 0.9984 7.2633 -0.5258 C 0 0 0 0 0 0 -0.1769 8.0368 -0.6048 C 0 0 0 0 0 0 2.2720 5.2834 0.2837 C 0 0 0 0 0 0 2.3944 4.0080 0.1307 N 0 0 0 0 0 0 1.3440 3.2746 -0.2368 N 0 0 0 0 0 0 1.3363 1.9111 -0.4198 C 0 0 0 0 0 0 0.1691 1.4181 -0.8390 N 0 0 0 0 0 0 0.1364 0.0782 -1.0229 C 0 0 0 0 0 0 1.2826 -0.7058 -0.7732 C 0 0 0 0 0 0 1.1911 -2.1944 -0.9941 C 0 0 0 0 0 0 2.1386 -2.9556 -0.8023 O 0 0 0 0 0 0 -0.0017 -2.6478 -1.4182 N 0 0 0 0 0 0 -0.0713 -3.6409 -1.5682 H 0 0 0 0 0 0 -1.1084 -1.9194 -1.6629 C 0 0 0 0 0 0 -2.1451 -2.4442 -2.0485 O 0 0 0 0 0 0 -1.0273 -0.5905 -1.4658 N 0 0 0 0 0 0 -1.8508 -0.0368 -1.6469 H 0 0 0 0 0 0 2.4303 -0.1241 -0.3459 N 0 0 0 0 0 0 2.4527 1.2088 -0.1667 N 0 0 0 0 0 0 -1.8997 10.2653 -0.3091 H 0 0 0 0 0 0 -2.4055 9.3548 -1.7532 H 0 0 0 0 0 0 -3.6041 9.9500 -0.6110 H 0 0 0 0 0 0 -2.2086 6.1186 1.3520 H 0 0 0 0 0 0 -0.1423 4.7646 1.5040 H 0 0 0 0 0 0 1.8853 7.5930 -1.0480 H 0 0 0 0 0 0 -0.1492 8.9431 -1.1899 H 0 0 0 0 0 0 3.1844 5.8498 0.4745 H 0 0 0 0 0 0 0.4643 3.7099 -0.4630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 25 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 24 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 M END > ZINC03893627 > -0.655382 > 4.70056e-05 > 1 > ZINC03893627-1768 $$$$ ZINC03893897 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -1.5353 -0.6337 -0.4780 C 0 0 0 0 0 0 -0.1705 -0.0054 -0.2349 C 0 0 0 0 0 0 -0.1631 1.3709 0.0837 C 0 0 0 0 0 0 1.0447 2.0649 0.3098 C 0 0 0 0 0 0 2.2523 1.3623 0.1970 C 0 0 0 0 0 0 2.2787 -0.0106 -0.1239 C 0 0 0 0 0 0 1.0620 -0.7275 -0.3241 C 0 0 0 0 0 0 1.0902 -2.5246 -0.6692 S 0 0 0 0 0 0 2.1159 -3.1725 0.1581 O 0 0 0 0 0 0 -0.2602 -3.0988 -0.6770 O 0 0 0 0 0 0 1.6224 -2.6154 -2.2786 N 0 0 0 0 0 0 3.9327 -0.7213 -0.2865 S 0 0 0 0 0 0 3.9829 -1.6302 -1.4392 O 0 0 0 0 0 0 4.9326 0.3485 -0.1745 O 0 0 0 0 0 0 4.1187 -1.6646 1.1125 N 0 0 0 0 0 0 1.1282 3.4021 0.6275 O 0 0 0 0 0 0 -0.0769 4.1429 0.7563 C 0 0 0 0 0 0 -1.5707 -1.1221 -1.4526 H 0 0 0 0 0 0 -1.7712 -1.3628 0.2980 H 0 0 0 0 0 0 -2.3329 0.1095 -0.4708 H 0 0 0 0 0 0 -1.1083 1.8883 0.1509 H 0 0 0 0 0 0 3.1766 1.8978 0.3564 H 0 0 0 0 0 0 2.6189 -2.3622 -2.2892 H 0 0 0 0 0 0 1.5074 -3.5723 -2.6037 H 0 0 0 0 0 0 3.4915 -2.4737 1.0201 H 0 0 0 0 0 0 5.0838 -1.9813 1.1630 H 0 0 0 0 0 0 0.1614 5.1740 1.0174 H 0 0 0 0 0 0 -0.6357 4.1616 -0.1803 H 0 0 0 0 0 0 -0.7101 3.7409 1.5484 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC03893897 > -64.0111 > 5.18044e-05 > 1 > ZINC03893897-1769 $$$$ ZINC03897450 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 -4.9836 3.0128 -6.1825 C 0 0 0 0 0 0 -4.0975 2.6747 -4.9972 C 0 0 0 0 0 0 -2.8971 3.3886 -4.8046 C 0 0 0 0 0 0 -2.0571 3.0965 -3.7140 C 0 0 0 0 0 0 -2.4131 2.0843 -2.7931 C 0 0 0 0 0 0 -3.6096 1.3653 -2.9938 C 0 0 0 0 0 0 -4.4554 1.6540 -4.0855 C 0 0 0 0 0 0 -5.7386 0.8621 -4.2637 C 0 0 0 0 0 0 -1.6172 1.7163 -1.6761 N 0 0 0 0 0 0 -0.6105 2.3679 -1.0750 C 0 0 0 0 0 0 -0.1681 3.4676 -1.4205 O 0 0 0 0 0 0 0.0414 1.6655 0.1308 C 0 0 2 0 0 0 0.6932 0.8774 -0.2492 H 0 0 0 0 0 0 -0.9765 1.0788 1.1482 C 0 0 2 0 0 0 -1.6906 1.8442 1.4586 H 0 0 0 0 0 0 -0.3362 0.4225 2.3963 C 0 0 1 0 0 0 0.5073 -0.2072 2.1060 H 0 0 0 0 0 0 0.1088 1.4005 3.5011 C 0 0 0 0 0 0 0.2870 0.6671 4.7089 O 0 0 0 0 0 0 -1.3038 -0.4052 3.0244 O 0 0 0 0 0 0 -1.7035 0.0041 0.5795 O 0 0 0 0 0 0 0.8463 2.6363 0.7656 O 0 0 0 0 0 0 -5.9703 3.3289 -5.8435 H 0 0 0 0 0 0 -4.5603 3.8219 -6.7782 H 0 0 0 0 0 0 -5.0999 2.1452 -6.8321 H 0 0 0 0 0 0 -2.6080 4.1674 -5.4950 H 0 0 0 0 0 0 -1.1422 3.6595 -3.6106 H 0 0 0 0 0 0 -3.8861 0.5846 -2.2996 H 0 0 0 0 0 0 -6.6034 1.5250 -4.2322 H 0 0 0 0 0 0 -5.7351 0.3402 -5.2208 H 0 0 0 0 0 0 -5.8607 0.1167 -3.4775 H 0 0 0 0 0 0 -1.8880 0.8686 -1.1822 H 0 0 0 0 0 0 1.0405 1.8993 3.2307 H 0 0 0 0 0 0 -0.6410 2.1772 3.6610 H 0 0 0 0 0 0 0.6575 1.2477 5.3597 H 0 0 0 0 0 0 -0.9866 -0.4286 3.9285 H 0 0 0 0 0 0 -1.8969 -0.5248 1.3602 H 0 0 0 0 0 0 0.8981 3.3319 0.1096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03897450 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_R_20_14_18_17 > 9.25054 > 4.89932e-05 > 1 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_R_20_14_18_17 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_R_20_14_18_17 > ZINC03897450-1770 $$$$ ZINC03898180 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 6.0423 -4.0379 -1.7781 C 0 0 0 0 0 0 5.1560 -2.8774 -1.3158 C 0 0 0 0 0 0 3.4791 -3.4483 -0.9150 S 0 0 0 0 0 0 2.7570 -1.9171 -0.3923 C 0 0 0 0 0 0 3.3780 -0.7415 -0.4884 N 0 0 0 0 0 0 2.4448 0.1575 0.0013 C 0 0 0 0 0 0 2.5165 1.6309 0.1685 C 0 0 0 0 0 0 3.4933 2.3177 -0.1197 O 0 0 0 0 0 0 1.3854 2.1583 0.6756 N 0 0 0 0 0 0 1.3826 3.1546 0.8104 H 0 0 0 0 0 0 0.2429 1.4018 1.0128 C 0 0 0 0 0 0 0.1402 0.1067 0.8768 N 0 0 0 0 0 0 1.2883 -0.4749 0.3660 C 0 0 0 0 0 0 1.5023 -1.8379 0.1187 N 0 0 0 0 0 0 0.5789 -3.0156 0.3310 C 0 0 1 0 0 0 0.6006 -3.5488 -0.6200 H 0 0 0 0 0 0 1.0095 -3.8959 1.5313 C 0 0 2 0 0 0 1.3578 -4.8623 1.1617 H 0 0 0 0 0 0 -0.2773 -4.0140 2.3414 C 0 0 1 0 0 0 -0.0957 -4.0691 3.4160 H 0 0 0 0 0 0 -1.0085 -2.7176 1.9664 C 0 0 1 0 0 0 -0.5368 -1.9009 2.5162 H 0 0 0 0 0 0 -0.7263 -2.5799 0.5813 O 0 0 0 0 0 0 -2.5259 -2.6791 2.1799 C 0 0 0 0 0 0 -2.9495 -1.3513 1.9603 O 0 0 0 0 0 0 -0.9838 -5.1794 1.9526 O 0 0 0 0 0 0 2.0260 -3.3264 2.3385 O 0 0 0 0 0 0 6.1288 -4.7988 -1.0021 H 0 0 0 0 0 0 5.6335 -4.5125 -2.6704 H 0 0 0 0 0 0 7.0470 -3.6884 -2.0165 H 0 0 0 0 0 0 5.0988 -2.1174 -2.0962 H 0 0 0 0 0 0 5.5906 -2.4019 -0.4355 H 0 0 0 0 0 0 -0.5733 2.0092 1.4076 H 0 0 0 0 0 0 -3.0362 -3.3541 1.4917 H 0 0 0 0 0 0 -2.7865 -2.9717 3.1974 H 0 0 0 0 0 0 -2.5043 -1.0631 1.1721 H 0 0 0 0 0 0 -1.8284 -5.1827 2.3742 H 0 0 0 0 0 0 2.3500 -3.9988 2.9198 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 13 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 27 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 M END > ZINC03898180 > 15_R_23_14_17_16 > 17_S_27_15_19_18 > 19_R_26_17_21_20 > 21_S_23_19_24_22 > 42.2525 > 7.18738e-05 > 1 > 15_R_23_14_17_16 > 17_S_27_15_19_18 > 19_R_26_17_21_20 > 21_S_23_19_24_22 > 15_R_23_14_17_16 > 17_S_27_15_19_18 > 19_R_26_17_21_20 > 21_S_23_19_24_22 > ZINC03898180-1771 $$$$ ZINC03898322 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 5.2284 -2.7794 -1.4785 C 0 0 0 0 0 0 4.0978 -1.7456 -1.4484 C 0 0 0 0 0 0 3.6382 -1.4223 -0.0183 C 0 0 0 0 0 0 2.5525 -0.4404 -0.0004 N 0 0 0 0 0 0 1.1720 -0.7694 -0.0753 C 0 0 0 0 0 0 0.0317 0.0899 0.0523 C 0 0 0 0 0 0 -1.0712 -0.5979 -0.0754 N 0 0 0 0 0 0 -0.6432 -1.9193 -0.2819 O 0 0 0 0 0 0 0.7598 -1.9978 -0.2734 N 0 0 0 0 0 0 0.0023 1.4717 0.2845 N 0 0 0 0 0 0 2.8675 0.9149 -0.0171 N 0 0 0 0 0 0 4.0417 1.3343 -0.0232 N 0 0 0 0 0 0 4.1981 2.7396 -0.0353 C 0 0 0 0 0 0 5.4631 3.3831 -0.0752 C 0 0 0 0 0 0 5.3088 4.6801 -0.0763 N 0 0 0 0 0 0 3.9157 4.8717 -0.0361 O 0 0 0 0 0 0 3.2409 3.6381 -0.0109 N 0 0 0 0 0 0 6.7261 2.7791 -0.1107 N 0 0 0 0 0 0 6.1058 -2.4229 -0.9383 H 0 0 0 0 0 0 4.9140 -3.7203 -1.0255 H 0 0 0 0 0 0 5.5332 -2.9919 -2.5037 H 0 0 0 0 0 0 3.2536 -2.1209 -2.0287 H 0 0 0 0 0 0 4.4313 -0.8344 -1.9462 H 0 0 0 0 0 0 4.4784 -1.0803 0.5870 H 0 0 0 0 0 0 3.2907 -2.3365 0.4654 H 0 0 0 0 0 0 0.8591 2.0067 0.2641 H 0 0 0 0 0 0 -0.8677 1.9774 0.2363 H 0 0 0 0 0 0 6.8363 1.7771 -0.1257 H 0 0 0 0 0 0 7.5593 3.3462 -0.1502 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC03898322 > 10.3534 > 0.000143221 > 1 > ZINC03898322-1772 $$$$ ZINC03898625 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -0.8158 0.5222 -1.1365 C 0 0 0 0 0 0 0.1646 0.4732 0.0365 C 0 0 0 0 0 0 -0.5354 0.8351 1.2184 O 0 0 0 0 0 0 0.1502 0.8332 2.4130 C 0 0 0 0 0 0 1.5246 0.5397 2.5432 C 0 0 0 0 0 0 2.1350 0.5655 3.8080 C 0 0 0 0 0 0 1.3988 0.8813 4.9734 C 0 0 0 0 0 0 0.0037 1.1807 4.8558 C 0 0 0 0 0 0 -0.5849 1.1494 3.5683 C 0 0 0 0 0 0 -0.8673 1.5158 6.0146 N 0 3 0 0 0 0 -2.0394 1.8062 5.7967 O 0 0 0 0 0 0 -0.3938 1.5035 7.1502 O 0 5 0 0 0 0 2.0444 0.8875 6.1644 N 0 0 0 0 0 0 2.9367 -0.2012 6.5479 C 0 0 1 0 0 0 3.7888 -0.1835 5.8667 H 0 0 0 0 0 0 3.4522 -0.0005 7.9864 C 0 0 2 0 0 0 4.2724 -0.7036 8.1481 H 0 0 0 0 0 0 2.3243 -0.2461 8.9998 C 0 0 1 0 0 0 1.5678 0.5368 8.9237 H 0 0 0 0 0 0 1.6692 -1.6112 8.7790 C 0 0 1 0 0 0 0.7747 -1.6778 9.4003 H 0 0 0 0 0 0 1.2695 -1.7925 7.2961 C 0 0 1 0 0 0 0.4481 -1.1027 7.0982 H 0 0 0 0 0 0 2.3624 -1.4663 6.4275 O 0 0 0 0 0 0 0.7912 -3.2140 6.9624 C 0 0 0 0 0 0 -0.0682 -3.1847 5.8346 O 0 0 0 0 0 0 2.5650 -2.5993 9.2463 O 0 0 0 0 0 0 2.9170 -0.2006 10.2860 O 0 0 0 0 0 0 3.9103 1.3233 8.1581 O 0 0 0 0 0 0 -1.6442 -0.1692 -0.9810 H 0 0 0 0 0 0 -1.2326 1.5226 -1.2550 H 0 0 0 0 0 0 -0.3228 0.2509 -2.0699 H 0 0 0 0 0 0 0.5753 -0.5334 0.1294 H 0 0 0 0 0 0 0.9885 1.1649 -0.1453 H 0 0 0 0 0 0 2.1357 0.2909 1.6893 H 0 0 0 0 0 0 3.1890 0.3403 3.8625 H 0 0 0 0 0 0 -1.6365 1.3672 3.4525 H 0 0 0 0 0 0 1.4267 1.1875 6.9154 H 0 0 0 0 0 0 1.6433 -3.8727 6.7885 H 0 0 0 0 0 0 0.2327 -3.6307 7.8017 H 0 0 0 0 0 0 -0.2060 -4.0728 5.5419 H 0 0 0 0 0 0 2.9787 -2.1827 9.9982 H 0 0 0 0 0 0 3.5140 0.5402 10.2476 H 0 0 0 0 0 0 3.5503 1.8097 7.4253 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC03898625 > 14_R_24_13_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_R_27_18_22_21 > 22_S_24_20_25_23 > 40.3645 > 0.000126768 > 1 > 14_R_24_13_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_R_27_18_22_21 > 22_S_24_20_25_23 > 14_R_24_13_16_15 > 16_S_29_14_18_17 > 18_R_28_16_20_19 > 20_R_27_18_22_21 > 22_S_24_20_25_23 > ZINC03898625-1773 $$$$ ZINC03898651 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.3749 4.3173 -0.4903 C 0 0 0 0 0 0 -0.9637 3.7555 -0.3103 C 0 0 0 0 0 0 -1.0576 2.3432 -0.1904 O 0 0 0 0 0 0 0.1019 1.6218 -0.0110 C 0 0 0 0 0 0 1.3932 2.1883 0.0503 C 0 0 0 0 0 0 2.5180 1.3669 0.2375 C 0 0 0 0 0 0 2.3932 -0.0378 0.3667 C 0 0 0 0 0 0 1.0889 -0.6194 0.2987 C 0 0 0 0 0 0 -0.0285 0.2285 0.1149 C 0 0 0 0 0 0 0.8375 -2.0763 0.4155 N 0 3 0 0 0 0 -0.2670 -2.4382 0.8111 O 0 0 0 0 0 0 1.7241 -2.8642 0.0964 O 0 5 0 0 0 0 3.5001 -0.7948 0.5634 N 0 0 0 0 0 0 4.8694 -0.3247 0.4949 C 0 0 1 0 0 0 4.9906 0.4933 1.2109 H 0 0 0 0 0 0 5.7948 -1.5003 0.8596 C 0 0 2 0 0 0 5.5788 -1.8251 1.8794 H 0 0 0 0 0 0 7.2725 -1.0594 0.7614 C 0 0 1 0 0 0 7.9215 -1.9305 0.8645 H 0 0 0 0 0 0 7.5746 -0.3447 -0.5665 C 0 0 1 0 0 0 7.6092 -1.0864 -1.3666 H 0 0 0 0 0 0 6.4824 0.6940 -0.8890 C 0 0 0 0 0 0 5.1975 0.0884 -0.7983 O 0 0 0 0 0 0 8.8411 0.2948 -0.4551 O 0 0 0 0 0 0 7.6258 -0.1569 1.7887 O 0 0 0 0 0 0 5.5133 -2.5673 -0.0203 O 0 0 0 0 0 0 -2.3545 5.4027 -0.5871 H 0 0 0 0 0 0 -2.8460 3.9091 -1.3847 H 0 0 0 0 0 0 -3.0055 4.0680 0.3634 H 0 0 0 0 0 0 -0.5095 4.1849 0.5841 H 0 0 0 0 0 0 -0.3493 4.0251 -1.1707 H 0 0 0 0 0 0 1.5517 3.2516 -0.0433 H 0 0 0 0 0 0 3.4838 1.8469 0.2743 H 0 0 0 0 0 0 -1.0187 -0.2003 0.0636 H 0 0 0 0 0 0 3.4009 -1.8060 0.4757 H 0 0 0 0 0 0 6.6182 1.0848 -1.8976 H 0 0 0 0 0 0 6.5343 1.5472 -0.2098 H 0 0 0 0 0 0 9.0861 0.6231 -1.3085 H 0 0 0 0 0 0 8.4008 0.2738 1.4357 H 0 0 0 0 0 0 5.1799 -2.1521 -0.8064 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC03898651 > 14_R_23_13_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_R_24_18_22_21 > 30.4155 > 5.58529e-05 > 1 > 14_R_23_13_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_R_24_18_22_21 > 14_R_23_13_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_R_24_18_22_21 > ZINC03898651-1774 $$$$ ZINC03901901 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.0765 0.8918 -0.0428 C 0 0 0 0 0 0 -0.5768 1.3420 1.3330 C 0 0 1 0 0 0 -1.5924 0.9733 1.4938 H 0 0 0 0 0 0 0.2568 0.9814 2.5697 C 0 0 2 0 0 0 0.0548 -0.0378 2.9035 H 0 0 0 0 0 0 -0.2102 2.0266 3.5861 C 0 0 1 0 0 0 0.6239 2.4187 4.1708 H 0 0 0 0 0 0 -0.7883 3.1617 2.6881 C 0 0 1 0 0 0 -0.3253 4.1326 2.8722 H 0 0 0 0 0 0 -0.5697 2.7602 1.3737 O 0 0 0 0 0 0 -2.2694 3.4155 2.8907 N 0 0 0 0 0 0 -3.3089 3.3829 1.9977 C 0 0 0 0 0 0 -4.4089 3.7919 2.6153 C 0 0 0 0 0 0 -5.6808 3.8500 1.9130 C 0 0 0 0 0 0 -6.7418 4.2230 2.4077 O 0 0 0 0 0 0 -5.5887 3.4413 0.6211 N 0 0 0 0 0 0 -6.4479 3.4628 0.0992 H 0 0 0 0 0 0 -4.3908 3.0087 0.0131 C 0 0 0 0 0 0 -3.2656 2.9850 0.6584 N 0 0 0 0 0 0 -4.5275 2.6150 -1.2975 N 0 0 0 0 0 0 -4.1018 4.1148 3.9157 N 0 0 0 0 0 0 -4.7769 4.4485 4.5847 H 0 0 0 0 0 0 -2.7930 3.9015 4.1007 C 0 0 0 0 0 0 -2.1536 4.0580 5.1372 O 0 0 0 0 0 0 -1.1487 1.4337 4.4659 O 0 0 0 0 0 0 1.6512 1.1035 2.3317 O 0 0 0 0 0 0 -1.0870 1.2442 -0.9657 O 0 0 0 0 0 0 0.0868 -0.1856 -0.0734 H 0 0 0 0 0 0 0.8604 1.3870 -0.3014 H 0 0 0 0 0 0 -3.7446 2.2276 -1.8100 H 0 0 0 0 0 0 -5.3811 2.5988 -1.8332 H 0 0 0 0 0 0 -1.4273 2.1217 5.0632 H 0 0 0 0 0 0 1.9351 0.3692 1.8106 H 0 0 0 0 0 0 -1.4294 2.0758 -0.6514 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 23 1 0 0 0 11 12 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 25 32 1 0 0 0 26 33 1 0 0 0 27 34 1 0 0 0 M END > ZINC03901901 > 2_S_10_4_1_3 > 4_R_26_6_2_5 > 6_S_25_8_4_7 > 8_R_10_11_6_9 > 6.08647 > 9.96725e-05 > 1 > 2_S_10_4_1_3 > 4_R_26_6_2_5 > 6_S_25_8_4_7 > 8_R_10_11_6_9 > 2_S_10_4_1_3 > 4_R_26_6_2_5 > 6_S_25_8_4_7 > 8_R_10_11_6_9 > ZINC03901901-1775 $$$$ ZINC03901901 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.2023 1.0150 -0.1215 C 0 0 0 0 0 0 -0.6544 1.4100 1.2868 C 0 0 1 0 0 0 -1.6672 1.0397 1.4588 H 0 0 0 0 0 0 0.2043 0.9699 2.4779 C 0 0 2 0 0 0 -0.0337 -0.0545 2.7707 H 0 0 0 0 0 0 -0.1767 1.9925 3.5565 C 0 0 1 0 0 0 0.6983 2.3635 4.0928 H 0 0 0 0 0 0 -0.8017 3.1611 2.7377 C 0 0 1 0 0 0 -0.3585 4.1339 2.9600 H 0 0 0 0 0 0 -0.6269 2.8252 1.3991 O 0 0 0 0 0 0 -2.2798 3.3671 2.9712 N 0 0 0 0 0 0 -3.2951 3.3732 2.0506 C 0 0 0 0 0 0 -4.3992 3.7356 2.6828 C 0 0 0 0 0 0 -5.6658 3.8439 1.9691 C 0 0 0 0 0 0 -6.6926 4.1964 2.5438 O 0 0 0 0 0 0 -5.6213 3.5153 0.5974 N 0 0 0 0 0 0 -2.3978 2.7882 0.2836 H 0 0 0 0 0 0 -4.5001 3.1589 0.0396 C 0 0 0 0 0 0 -3.2801 3.0844 0.6999 N 0 0 0 0 0 0 -4.4640 2.8189 -1.2861 N 0 0 0 0 0 0 -4.1229 3.9828 4.0056 N 0 0 0 0 0 0 -4.8270 4.2767 4.6640 H 0 0 0 0 0 0 -2.8188 3.7767 4.2005 C 0 0 0 0 0 0 -2.1834 3.8828 5.2458 O 0 0 0 0 0 0 -1.0539 1.3776 4.4783 O 0 0 0 0 0 0 1.5882 1.0290 2.1791 O 0 0 0 0 0 0 -1.2411 1.3539 -1.0337 O 0 0 0 0 0 0 -0.0159 -0.0587 -0.1689 H 0 0 0 0 0 0 0.7269 1.5209 -0.3888 H 0 0 0 0 0 0 -3.6577 2.4569 -1.7718 H 0 0 0 0 0 0 -5.3044 2.8327 -1.8447 H 0 0 0 0 0 0 -1.3513 2.0575 5.0793 H 0 0 0 0 0 0 2.0635 0.7559 2.9505 H 0 0 0 0 0 0 -0.9402 1.1211 -1.9017 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 23 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 14 15 2 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 25 32 1 0 0 0 26 33 1 0 0 0 27 34 1 0 0 0 M END > ZINC03901901 > 2_S_10_4_1_3 > 4_R_26_6_2_5 > 6_S_25_8_4_7 > 8_R_10_11_6_9 > -20.2222 > 7.74491e-05 > 1 > 2_S_10_4_1_3 > 4_R_26_6_2_5 > 6_S_25_8_4_7 > 8_R_10_11_6_9 > 2_S_10_4_1_3 > 4_R_26_6_2_5 > 6_S_25_8_4_7 > 8_R_10_11_6_9 > ZINC03901901-1776 $$$$ ZINC03901901 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.4079 1.1910 -0.0843 C 0 0 0 0 0 0 -0.4420 1.4814 1.1589 C 0 0 1 0 0 0 -1.4567 1.1157 1.0006 H 0 0 0 0 0 0 0.0473 0.8970 2.4920 C 0 0 2 0 0 0 -0.2599 -0.1443 2.6013 H 0 0 0 0 0 0 -0.6174 1.8133 3.5161 C 0 0 1 0 0 0 0.0202 1.9988 4.3828 H 0 0 0 0 0 0 -0.8012 3.1329 2.7309 C 0 0 1 0 0 0 -0.1839 3.9482 3.1132 H 0 0 0 0 0 0 -0.4664 2.8844 1.3954 O 0 0 0 0 0 0 -2.2136 3.6367 2.8203 N 0 0 0 0 0 0 -3.3043 3.3629 1.9725 C 0 0 0 0 0 0 -4.3773 3.9990 2.5851 C 0 0 0 0 0 0 -5.6355 3.9244 1.9915 C 0 0 0 0 0 0 -6.7065 4.5332 2.5675 O 0 0 0 0 0 0 -5.7909 3.2499 0.8421 N 0 0 0 0 0 0 -6.4732 4.9296 3.3874 H 0 0 0 0 0 0 -4.7087 2.6747 0.3364 C 0 0 0 0 0 0 -3.4753 2.6920 0.8150 N 0 0 0 0 0 0 -4.8824 1.9877 -0.8199 N 0 0 0 0 0 0 -3.9483 4.6218 3.7629 N 0 0 0 0 0 0 -4.5192 5.1352 4.4131 H 0 0 0 0 0 0 -2.6428 4.3856 3.9205 C 0 0 0 0 0 0 -1.9454 4.7611 4.8578 O 0 0 0 0 0 0 -1.8346 1.2352 3.9650 O 0 0 0 0 0 0 1.4565 0.9553 2.6373 O 0 0 0 0 0 0 -0.3365 1.5737 -1.2203 O 0 0 0 0 0 0 0.6371 0.1278 -0.1606 H 0 0 0 0 0 0 1.3519 1.7367 -0.0501 H 0 0 0 0 0 0 -4.0556 1.7315 -1.3341 H 0 0 0 0 0 0 -5.7437 2.1387 -1.3178 H 0 0 0 0 0 0 -1.6210 0.5283 4.5560 H 0 0 0 0 0 0 1.8576 0.3975 1.9884 H 0 0 0 0 0 0 -0.7366 2.4096 -1.0135 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 23 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 14 15 1 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 18 20 1 0 0 0 18 19 2 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 25 32 1 0 0 0 26 33 1 0 0 0 27 34 1 0 0 0 M END > ZINC03901901 > 2_S_10_4_1_3 > 4_R_26_6_2_5 > 6_S_25_8_4_7 > 8_R_10_11_6_9 > -103.601 > 5.97454e-05 > 1 > 2_S_10_4_1_3 > 4_R_26_6_2_5 > 6_S_25_8_4_7 > 8_R_10_11_6_9 > 2_S_10_4_1_3 > 4_R_26_6_2_5 > 6_S_25_8_4_7 > 8_R_10_11_6_9 > ZINC03901901-1777 $$$$ ZINC03901915 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.1398 4.1410 -0.0377 C 0 0 0 0 0 0 1.1262 3.4985 -0.0651 O 0 0 0 0 0 0 1.1557 2.1187 -0.0657 C 0 0 0 0 0 0 0.0076 1.2880 -0.0408 C 0 0 0 0 0 0 0.1351 -0.1196 -0.0435 C 0 0 0 0 0 0 1.4254 -0.6980 -0.0714 C 0 0 0 0 0 0 2.5699 0.1202 -0.0962 C 0 0 0 0 0 0 2.4289 1.5184 -0.0933 C 0 0 0 0 0 0 3.5267 2.3212 -0.1171 O 0 0 0 0 0 0 -1.0796 -0.9512 -0.0171 C 0 0 0 0 0 0 -1.0263 -2.2356 -0.0182 N 0 0 0 0 0 0 -2.1729 -2.9027 0.0067 N 0 0 0 0 0 0 -2.2216 -4.2902 0.0079 C 0 0 0 0 0 0 -3.5287 -4.7861 0.0362 N 0 0 0 0 0 0 -4.3184 -4.1684 0.0533 H 0 0 0 0 0 0 -3.8296 -6.0984 0.0428 C 0 0 0 0 0 0 -4.9849 -6.5200 0.0679 O 0 0 0 0 0 0 -2.6248 -7.0041 0.0168 C 0 0 0 0 0 0 -1.4271 -6.5484 -0.0092 N 0 0 0 0 0 0 -1.1857 -5.0854 -0.0145 N 0 0 0 0 0 0 -0.7355 3.8862 -0.9154 H 0 0 0 0 0 0 -0.6969 3.8863 0.8649 H 0 0 0 0 0 0 0.0046 5.2214 -0.0409 H 0 0 0 0 0 0 -0.9817 1.7171 -0.0194 H 0 0 0 0 0 0 1.5476 -1.7726 -0.0740 H 0 0 0 0 0 0 3.5543 -0.3243 -0.1176 H 0 0 0 0 0 0 3.2426 3.2252 -0.1110 H 0 0 0 0 0 0 -2.0431 -0.4393 0.0038 H 0 0 0 0 0 0 -3.0232 -2.3649 0.0251 H 0 0 0 0 0 0 -2.7889 -8.0847 0.0204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 M END > ZINC03901915 > 26.2551 > 0.000137654 > 1 > ZINC03901915-1778 $$$$ ZINC03901915 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.0842 4.1461 -0.0359 C 0 0 0 0 0 0 1.1689 3.4783 -0.0652 O 0 0 0 0 0 0 1.1709 2.0983 -0.0663 C 0 0 0 0 0 0 0.0068 1.2903 -0.0400 C 0 0 0 0 0 0 0.1062 -0.1196 -0.0433 C 0 0 0 0 0 0 1.3847 -0.7234 -0.0732 C 0 0 0 0 0 0 2.5449 0.0722 -0.0994 C 0 0 0 0 0 0 2.4317 1.4728 -0.0958 C 0 0 0 0 0 0 3.5458 2.2521 -0.1209 O 0 0 0 0 0 0 -1.1267 -0.9239 -0.0154 C 0 0 0 0 0 0 -1.1105 -2.2104 -0.0167 N 0 0 0 0 0 0 -2.2911 -2.8230 0.0101 N 0 0 0 0 0 0 -2.4579 -4.1920 0.0129 C 0 0 0 0 0 0 -3.6414 -4.7153 0.0398 N 0 0 0 0 0 0 -0.4089 -4.4748 -0.0345 H 0 0 0 0 0 0 -3.7347 -6.1199 0.0410 C 0 0 0 0 0 0 -4.8088 -6.7153 0.0653 O 0 0 0 0 0 0 -2.4574 -6.9219 0.0110 C 0 0 0 0 0 0 -1.3082 -6.3148 -0.0151 N 0 0 0 0 0 0 -1.2938 -4.9645 -0.0145 N 0 0 0 0 0 0 -0.6862 3.9037 -0.9127 H 0 0 0 0 0 0 -0.6452 3.9024 0.8674 H 0 0 0 0 0 0 0.0818 5.2234 -0.0389 H 0 0 0 0 0 0 -0.9739 1.7396 -0.0171 H 0 0 0 0 0 0 1.4888 -1.7986 -0.0764 H 0 0 0 0 0 0 3.5216 -0.3892 -0.1222 H 0 0 0 0 0 0 3.2822 3.1627 -0.1142 H 0 0 0 0 0 0 -2.0769 -0.3864 0.0068 H 0 0 0 0 0 0 -3.1449 -2.2816 0.0301 H 0 0 0 0 0 0 -2.5138 -8.0103 0.0115 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 M END > ZINC03901915 > 17.6434 > 0.00011573 > 1 > ZINC03901915-1779 $$$$ ZINC03901915 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.0842 4.1461 -0.0359 C 0 0 0 0 0 0 1.1689 3.4783 -0.0652 O 0 0 0 0 0 0 1.1709 2.0983 -0.0663 C 0 0 0 0 0 0 0.0068 1.2903 -0.0400 C 0 0 0 0 0 0 0.1062 -0.1196 -0.0433 C 0 0 0 0 0 0 1.3847 -0.7234 -0.0732 C 0 0 0 0 0 0 2.5449 0.0722 -0.0994 C 0 0 0 0 0 0 2.4317 1.4728 -0.0958 C 0 0 0 0 0 0 3.5458 2.2521 -0.1209 O 0 0 0 0 0 0 -1.1267 -0.9239 -0.0154 C 0 0 0 0 0 0 -1.1105 -2.2104 -0.0167 N 0 0 0 0 0 0 -2.2911 -2.8230 0.0101 N 0 0 0 0 0 0 -2.4579 -4.1920 0.0129 C 0 0 0 0 0 0 -3.6414 -4.7153 0.0398 N 0 0 0 0 0 0 -0.4089 -4.4748 -0.0345 H 0 0 0 0 0 0 -3.7347 -6.1199 0.0410 C 0 0 0 0 0 0 -4.8088 -6.7153 0.0653 O 0 0 0 0 0 0 -2.4574 -6.9219 0.0110 C 0 0 0 0 0 0 -1.3082 -6.3148 -0.0151 N 0 0 0 0 0 0 -1.2938 -4.9645 -0.0145 N 0 0 0 0 0 0 -0.6862 3.9037 -0.9127 H 0 0 0 0 0 0 -0.6452 3.9024 0.8674 H 0 0 0 0 0 0 0.0818 5.2234 -0.0389 H 0 0 0 0 0 0 -0.9739 1.7396 -0.0171 H 0 0 0 0 0 0 1.4888 -1.7986 -0.0764 H 0 0 0 0 0 0 3.5216 -0.3892 -0.1222 H 0 0 0 0 0 0 3.2822 3.1627 -0.1142 H 0 0 0 0 0 0 -2.0769 -0.3864 0.0068 H 0 0 0 0 0 0 -3.1449 -2.2816 0.0301 H 0 0 0 0 0 0 -2.5138 -8.0103 0.0115 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 M END > ZINC03901915 > 17.6434 > 0.00011573 > 1 > ZINC03901915-1780 $$$$ ZINC03901915 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.1704 4.1148 -0.0364 C 0 0 0 0 0 0 1.1050 3.4908 -0.0623 O 0 0 0 0 0 0 1.1529 2.1114 -0.0639 C 0 0 0 0 0 0 0.0159 1.2656 -0.0416 C 0 0 0 0 0 0 0.1619 -0.1401 -0.0452 C 0 0 0 0 0 0 1.4596 -0.7015 -0.0714 C 0 0 0 0 0 0 2.5934 0.1316 -0.0937 C 0 0 0 0 0 0 2.4340 1.5278 -0.0899 C 0 0 0 0 0 0 3.5207 2.3456 -0.1112 O 0 0 0 0 0 0 -1.0425 -0.9865 -0.0214 C 0 0 0 0 0 0 -0.9754 -2.2699 -0.0234 N 0 0 0 0 0 0 -2.1243 -2.9398 -0.0007 N 0 0 0 0 0 0 -2.2557 -4.3105 0.0012 C 0 0 0 0 0 0 -3.5160 -4.7394 0.0263 N 0 0 0 0 0 0 -4.9468 -7.5324 0.0536 H 0 0 0 0 0 0 -3.6683 -6.0774 0.0287 C 0 0 0 0 0 0 -4.9337 -6.5888 0.0538 O 0 0 0 0 0 0 -2.5427 -6.9287 0.0057 C 0 0 0 0 0 0 -1.2938 -6.4092 -0.0190 N 0 0 0 0 0 0 -1.1501 -5.0742 -0.0213 N 0 0 0 0 0 0 -0.7609 3.8520 -0.9152 H 0 0 0 0 0 0 -0.7253 3.8511 0.8650 H 0 0 0 0 0 0 -0.0418 5.1972 -0.0385 H 0 0 0 0 0 0 -0.9799 1.6798 -0.0214 H 0 0 0 0 0 0 1.5936 -1.7745 -0.0746 H 0 0 0 0 0 0 3.5835 -0.3000 -0.1138 H 0 0 0 0 0 0 3.2211 3.2447 -0.1048 H 0 0 0 0 0 0 -2.0122 -0.4858 -0.0018 H 0 0 0 0 0 0 -3.0130 -2.4676 0.0173 H 0 0 0 0 0 0 -2.6339 -8.0049 0.0070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 M END > ZINC03901915 > -0.729472 > 4.67205e-05 > 1 > ZINC03901915-1781 $$$$ ZINC03901993 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.3086 2.7560 1.1806 C 0 0 0 0 0 0 -0.0285 2.5674 1.8624 C 0 0 0 0 0 0 -0.4460 1.1451 2.1694 C 0 0 0 0 0 0 0.2472 0.1653 1.8904 O 0 0 0 0 0 0 -1.6431 1.0488 2.7748 N 0 0 0 0 0 0 -1.9488 0.1187 2.9919 H 0 0 0 0 0 0 -2.4424 2.1492 3.0985 C 0 0 0 0 0 0 -2.0700 3.3723 2.8278 N 0 0 0 0 0 0 -0.7622 3.5743 2.1598 N 0 0 0 0 0 0 -3.6257 1.7742 3.7162 N 0 0 0 0 0 0 -4.5461 2.6367 4.1170 N 0 0 0 0 0 0 -5.5825 2.1081 4.6718 C 0 0 0 0 0 0 -6.7235 2.8856 5.1888 C 0 0 0 0 0 0 -6.7346 4.2960 5.0970 C 0 0 0 0 0 0 -7.8233 5.0508 5.5894 C 0 0 0 0 0 0 -8.9136 4.3754 6.1813 C 0 0 0 0 0 0 -8.9143 2.9731 6.2785 C 0 0 0 0 0 0 -7.8296 2.2277 5.7875 C 0 0 0 0 0 0 -7.8226 6.5231 5.4874 N 0 3 0 0 0 0 -6.8580 7.0765 4.9667 O 0 0 0 0 0 0 -8.7898 7.1397 5.9285 O 0 5 0 0 0 0 1.3151 2.2392 0.2212 H 0 0 0 0 0 0 2.1057 2.3483 1.8020 H 0 0 0 0 0 0 1.5077 3.8136 1.0080 H 0 0 0 0 0 0 -3.8448 0.8063 3.8927 H 0 0 0 0 0 0 -5.6506 1.0241 4.7808 H 0 0 0 0 0 0 -5.8978 4.8056 4.6433 H 0 0 0 0 0 0 -9.7567 4.9288 6.5648 H 0 0 0 0 0 0 -9.7481 2.4572 6.7311 H 0 0 0 0 0 0 -7.8898 0.8672 5.9115 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 3 19 1 21 -1 30 -1 M END > ZINC03901993 > 10.1017 > 0.000118759 > 1 > ZINC03901993-1782 $$$$ ZINC03901993 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.9067 0.8792 0.2109 C 0 0 0 0 0 0 -1.3134 1.5907 1.4674 C 0 0 0 0 0 0 -0.2663 1.9668 2.4905 C 0 0 0 0 0 0 0.9137 1.6823 2.2733 O 0 0 0 0 0 0 -0.6745 2.6292 3.6578 N 0 0 0 0 0 0 -3.9182 2.7645 2.9526 H 0 0 0 0 0 0 -1.9406 2.8844 3.7970 C 0 0 0 0 0 0 -2.8953 2.5293 2.8259 N 0 0 0 0 0 0 -2.5560 1.8870 1.6854 N 0 0 0 0 0 0 -2.3616 3.5398 4.9463 N 0 0 0 0 0 0 -3.5848 4.0228 5.1155 N 0 0 0 0 0 0 -4.4880 3.1931 5.5062 C 0 0 0 0 0 0 -5.8982 3.4684 5.2420 C 0 0 0 0 0 0 -6.7597 3.8428 6.2909 C 0 0 0 0 0 0 -8.1250 4.1097 6.0386 C 0 0 0 0 0 0 -8.6159 3.9895 4.7180 C 0 0 0 0 0 0 -7.7599 3.6068 3.6687 C 0 0 0 0 0 0 -6.4042 3.3435 3.9250 C 0 0 0 0 0 0 -9.0237 4.5074 7.1391 N 0 3 0 0 0 0 -8.5589 4.5863 8.2735 O 0 0 0 0 0 0 -10.2010 4.7412 6.8786 O 0 5 0 0 0 0 -0.4260 -0.0686 0.4510 H 0 0 0 0 0 0 -0.1978 1.4838 -0.3540 H 0 0 0 0 0 0 -1.7673 0.6756 -0.4258 H 0 0 0 0 0 0 -1.6098 3.9766 5.4529 H 0 0 0 0 0 0 -4.2236 2.2341 5.9533 H 0 0 0 0 0 0 -6.3665 3.9332 7.2917 H 0 0 0 0 0 0 -9.6543 4.1879 4.5014 H 0 0 0 0 0 0 -8.1369 3.5100 2.6611 H 0 0 0 0 0 0 -5.6070 2.9564 2.8827 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 9 2 0 0 0 3 5 1 0 0 0 3 4 2 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 3 19 1 21 -1 30 -1 M END > ZINC03901993 > 2.08372 > 8.65555e-05 > 1 > ZINC03901993-1783 $$$$ ZINC03901993 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.9067 0.8792 0.2109 C 0 0 0 0 0 0 -1.3134 1.5907 1.4674 C 0 0 0 0 0 0 -0.2663 1.9668 2.4905 C 0 0 0 0 0 0 0.9137 1.6823 2.2733 O 0 0 0 0 0 0 -0.6745 2.6292 3.6578 N 0 0 0 0 0 0 -3.9182 2.7645 2.9526 H 0 0 0 0 0 0 -1.9406 2.8844 3.7970 C 0 0 0 0 0 0 -2.8953 2.5293 2.8259 N 0 0 0 0 0 0 -2.5560 1.8870 1.6854 N 0 0 0 0 0 0 -2.3616 3.5398 4.9463 N 0 0 0 0 0 0 -3.5848 4.0228 5.1155 N 0 0 0 0 0 0 -4.4880 3.1931 5.5062 C 0 0 0 0 0 0 -5.8982 3.4684 5.2420 C 0 0 0 0 0 0 -6.7597 3.8428 6.2909 C 0 0 0 0 0 0 -8.1250 4.1097 6.0386 C 0 0 0 0 0 0 -8.6159 3.9895 4.7180 C 0 0 0 0 0 0 -7.7599 3.6068 3.6687 C 0 0 0 0 0 0 -6.4042 3.3435 3.9250 C 0 0 0 0 0 0 -9.0237 4.5074 7.1391 N 0 3 0 0 0 0 -8.5589 4.5863 8.2735 O 0 0 0 0 0 0 -10.2010 4.7412 6.8786 O 0 5 0 0 0 0 -0.4260 -0.0686 0.4510 H 0 0 0 0 0 0 -0.1978 1.4838 -0.3540 H 0 0 0 0 0 0 -1.7673 0.6756 -0.4258 H 0 0 0 0 0 0 -1.6098 3.9766 5.4529 H 0 0 0 0 0 0 -4.2236 2.2341 5.9533 H 0 0 0 0 0 0 -6.3665 3.9332 7.2917 H 0 0 0 0 0 0 -9.6543 4.1879 4.5014 H 0 0 0 0 0 0 -8.1369 3.5100 2.6611 H 0 0 0 0 0 0 -5.6070 2.9564 2.8827 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 9 2 0 0 0 3 5 1 0 0 0 3 4 2 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 3 19 1 21 -1 30 -1 M END > ZINC03901993 > 2.08372 > 8.65555e-05 > 1 > ZINC03901993-1784 $$$$ ZINC03901993 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.0364 2.8635 1.0427 C 0 0 0 0 0 0 -0.2321 2.4898 1.7810 C 0 0 0 0 0 0 -0.5396 1.1587 2.1402 C 0 0 0 0 0 0 0.3075 0.1327 1.8326 O 0 0 0 0 0 0 -1.6781 0.8763 2.7951 N 0 0 0 0 0 0 1.0744 0.4313 1.3757 H 0 0 0 0 0 0 -2.4607 1.9223 3.0650 C 0 0 0 0 0 0 -2.2116 3.2055 2.7442 N 0 0 0 0 0 0 -1.0778 3.4980 2.0904 N 0 0 0 0 0 0 -3.6197 1.6102 3.7353 N 0 0 0 0 0 0 -4.5625 2.4649 4.1194 N 0 0 0 0 0 0 -5.5717 1.9528 4.7380 C 0 0 0 0 0 0 -6.7084 2.7559 5.2341 C 0 0 0 0 0 0 -6.7292 4.1568 5.0418 C 0 0 0 0 0 0 -7.8055 4.9448 5.5076 C 0 0 0 0 0 0 -8.8770 4.3139 6.1770 C 0 0 0 0 0 0 -8.8702 2.9227 6.3755 C 0 0 0 0 0 0 -7.7974 2.1439 5.9103 C 0 0 0 0 0 0 -7.8117 6.4057 5.2986 N 0 3 0 0 0 0 -6.8637 6.9215 4.7125 O 0 0 0 0 0 0 -8.7680 7.0524 5.7202 O 0 5 0 0 0 0 1.0754 2.3573 0.0784 H 0 0 0 0 0 0 1.9113 2.5826 1.6287 H 0 0 0 0 0 0 1.0812 3.9384 0.8624 H 0 0 0 0 0 0 -3.7214 0.6279 3.9329 H 0 0 0 0 0 0 -5.6187 0.8773 4.9196 H 0 0 0 0 0 0 -5.9075 4.6341 4.5293 H 0 0 0 0 0 0 -9.7109 4.8926 6.5425 H 0 0 0 0 0 0 -9.6893 2.4398 6.8873 H 0 0 0 0 0 0 -7.8563 0.7974 6.1377 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 5 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 5 7 2 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 3 19 1 21 -1 30 -1 M END > ZINC03901993 > -12.6717 > 0.000118217 > 1 > ZINC03901993-1785 $$$$ ZINC03903325 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.3774 4.0448 5.6604 C 0 0 0 0 0 0 -0.5274 3.2434 4.7788 N 0 0 0 0 0 0 -0.8751 3.1046 3.4086 C 0 0 0 0 0 0 -0.0794 2.3581 2.6076 C 0 0 0 0 0 0 1.1357 1.7071 3.1003 C 0 0 0 0 0 0 1.9012 1.0708 2.3837 O 0 0 0 0 0 0 1.3474 1.8954 4.4163 N 0 0 0 0 0 0 2.1651 1.4568 4.8046 H 0 0 0 0 0 0 0.5858 2.6190 5.2774 C 0 0 0 0 0 0 0.9120 2.6956 6.4603 O 0 0 0 0 0 0 -0.6601 2.3502 1.3395 N 0 0 0 0 0 0 -1.7501 3.1419 1.4654 C 0 0 0 0 0 0 -1.9537 3.6158 2.6975 N 0 0 0 0 0 0 -2.8145 3.5047 0.1188 S 0 0 0 0 0 0 -4.3521 2.8973 0.8641 C 0 0 0 0 0 0 -5.3405 2.4422 -0.2158 C 0 0 2 0 0 0 -5.5377 3.2598 -0.9119 H 0 0 0 0 0 0 -6.6695 1.9138 0.3439 C 0 0 0 0 0 0 -7.3780 1.2958 -0.7211 O 0 0 0 0 0 0 -4.7937 1.3581 -0.9355 O 0 0 0 0 0 0 -0.2382 1.6309 0.1420 C 0 0 0 0 0 0 -0.9058 0.2549 0.0752 C 0 0 0 0 0 0 -0.2972 -0.7486 0.4213 O 0 0 0 0 0 0 -2.1629 0.1611 -0.3459 N 0 0 0 0 0 0 -0.7887 4.8090 6.1699 H 0 0 0 0 0 0 -2.1762 4.5532 5.1205 H 0 0 0 0 0 0 -1.8380 3.4113 6.4193 H 0 0 0 0 0 0 -4.1274 2.0657 1.5338 H 0 0 0 0 0 0 -4.7789 3.6918 1.4771 H 0 0 0 0 0 0 -6.4981 1.1816 1.1354 H 0 0 0 0 0 0 -7.2589 2.7269 0.7712 H 0 0 0 0 0 0 -8.2234 1.0111 -0.4020 H 0 0 0 0 0 0 -5.5666 0.9738 -1.3469 H 0 0 0 0 0 0 0.8451 1.5163 0.1391 H 0 0 0 0 0 0 -0.4812 2.2114 -0.7478 H 0 0 0 0 0 0 -2.7320 0.9590 -0.6220 H 0 0 0 0 0 0 -2.5686 -0.7589 -0.3863 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC03903325 > 16_S_20_15_18_17 > -74.4842 > 9.63083e-05 > 1 > 16_S_20_15_18_17 > 16_S_20_15_18_17 > ZINC03903325-1786 $$$$ ZINC03903325 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.5524 2.8409 5.2714 C 0 0 0 0 0 0 -1.3343 2.5794 4.4982 N 0 0 0 0 0 0 -1.3866 2.4677 3.0850 C 0 0 0 0 0 0 -0.2763 2.2230 2.3605 C 0 0 0 0 0 0 1.0340 2.0504 3.0548 C 0 0 0 0 0 0 2.0789 1.8420 2.4476 O 0 0 0 0 0 0 0.9602 2.1609 4.3939 N 0 0 0 0 0 0 1.8237 2.0408 4.8998 H 0 0 0 0 0 0 -0.1409 2.4097 5.1446 C 0 0 0 0 0 0 -0.0459 2.4802 6.3631 O 0 0 0 0 0 0 -0.6397 2.1045 1.0416 N 0 0 0 0 0 0 -1.9761 2.2853 0.9748 C 0 0 0 0 0 0 -2.9843 2.1938 -0.4724 S 0 0 0 0 0 0 -4.5301 3.1187 -0.1805 C 0 0 0 0 0 0 -5.4813 2.4501 0.8331 C 0 0 2 0 0 0 -5.5485 1.3772 0.6389 H 0 0 0 0 0 0 -6.9036 3.0428 0.8237 C 0 0 0 0 0 0 -7.5478 2.6438 2.0279 O 0 0 0 0 0 0 -5.0524 2.6491 2.1675 O 0 0 0 0 0 0 0.1892 1.7024 -0.1102 C 0 0 0 0 0 0 0.2236 0.1743 -0.2251 C 0 0 0 0 0 0 -0.2807 -0.5254 0.6484 O 0 0 0 0 0 0 0.8085 -0.3630 -1.2857 N 0 0 0 0 0 0 -2.4128 3.6957 5.9365 H 0 0 0 0 0 0 -3.4169 3.0578 4.6442 H 0 0 0 0 0 0 -2.8009 1.9780 5.8923 H 0 0 0 0 0 0 -4.2986 4.1435 0.1129 H 0 0 0 0 0 0 -5.0343 3.1845 -1.1458 H 0 0 0 0 0 0 -6.8791 4.1337 0.7794 H 0 0 0 0 0 0 -7.4640 2.6939 -0.0461 H 0 0 0 0 0 0 -8.4707 2.8641 1.9720 H 0 0 0 0 0 0 -5.9079 2.6096 2.6185 H 0 0 0 0 0 0 1.1983 2.0936 0.0211 H 0 0 0 0 0 0 -0.2144 2.1465 -1.0210 H 0 0 0 0 0 0 1.2345 0.2048 -2.0013 H 0 0 0 0 0 0 0.8311 -1.3702 -1.3500 H 0 0 0 0 0 0 -2.4349 2.5152 2.2122 N 0 3 0 0 0 0 -3.4418 2.6184 2.4084 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 37 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC03903325 > 15_S_19_14_17_16 > -86.1467 > 7.40282e-05 > 1 > 15_S_19_14_17_16 > 15_S_19_14_17_16 > ZINC03903325-1787 $$$$ ZINC03903326 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.3014 -4.3686 4.6428 C 0 0 0 0 0 0 -0.4243 -3.3836 3.7399 C 0 0 0 0 0 0 0.1923 -2.4860 3.1619 O 0 0 0 0 0 0 -1.9378 -3.5639 3.5862 C 0 0 0 0 0 0 -2.6586 -2.4318 2.3519 S 0 0 0 0 0 0 -1.8096 -3.0248 0.9254 C 0 0 0 0 0 0 -1.4776 -4.3099 0.7584 N 0 0 0 0 0 0 -0.8318 -4.3116 -0.4707 C 0 0 0 0 0 0 -0.8006 -3.0666 -0.9980 C 0 0 0 0 0 0 -1.4314 -2.2144 -0.0921 N 0 0 0 0 0 0 -1.6425 -0.7721 -0.1971 C 0 0 0 0 0 0 -0.4445 0.0587 0.2790 C 0 0 0 0 0 0 -0.1632 1.1061 -0.2877 O 0 0 0 0 0 0 0.2769 -0.3415 1.3223 N 0 0 0 0 0 0 -0.1816 -2.7814 -2.2925 C 0 0 0 0 0 0 -0.1627 -1.6644 -2.7982 O 0 0 0 0 0 0 0.3584 -3.8662 -2.8788 N 0 0 0 0 0 0 0.8026 -3.7197 -3.7694 H 0 0 0 0 0 0 0.3688 -5.1389 -2.4033 C 0 0 0 0 0 0 0.9084 -6.0282 -3.0583 O 0 0 0 0 0 0 -0.2337 -5.3764 -1.1956 N 0 0 0 0 0 0 -0.2548 -6.7295 -0.6384 C 0 0 0 0 0 0 0.2839 -5.3647 4.2011 H 0 0 0 0 0 0 1.3402 -4.0660 4.7746 H 0 0 0 0 0 0 -0.1753 -4.4096 5.6217 H 0 0 0 0 0 0 -2.4139 -3.3849 4.5495 H 0 0 0 0 0 0 -2.1526 -4.5945 3.3031 H 0 0 0 0 0 0 -2.5236 -0.4817 0.3743 H 0 0 0 0 0 0 -1.8668 -0.5189 -1.2333 H 0 0 0 0 0 0 1.0458 0.2474 1.5962 H 0 0 0 0 0 0 0.0747 -1.1807 1.8623 H 0 0 0 0 0 0 -0.7119 -7.4259 -1.3429 H 0 0 0 0 0 0 0.7610 -7.0714 -0.4368 H 0 0 0 0 0 0 -0.8174 -6.7890 0.2932 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC03903326 > -85.057 > 0.00010205 > 1 > ZINC03903326-1788 $$$$ ZINC03903326 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.3351 -4.8169 5.2463 C 0 0 0 0 0 0 -0.4214 -4.3425 4.0156 C 0 0 0 0 0 0 -0.9350 -5.1518 3.2365 O 0 0 0 0 0 0 -0.4830 -2.8313 3.7699 C 0 0 0 0 0 0 -1.8835 -2.3315 2.7111 S 0 0 0 0 0 0 -1.5330 -2.9453 1.0945 C 0 0 0 0 0 0 -1.1869 -4.3497 -0.5609 C 0 0 0 0 0 0 -1.0392 -3.0960 -1.0371 C 0 0 0 0 0 0 -1.2548 -2.2148 -0.0063 N 0 0 0 0 0 0 -1.0949 -0.7484 0.0191 C 0 0 0 0 0 0 0.3062 -0.3750 0.5182 C 0 0 0 0 0 0 1.0435 -1.2307 1.0010 O 0 0 0 0 0 0 0.6951 0.8866 0.4072 N 0 0 0 0 0 0 -0.6329 -2.8912 -2.4592 C 0 0 0 0 0 0 -0.4769 -1.7760 -2.9440 O 0 0 0 0 0 0 -0.4592 -4.0343 -3.1475 N 0 0 0 0 0 0 -0.1839 -3.9385 -4.1126 H 0 0 0 0 0 0 -0.6038 -5.3037 -2.6943 C 0 0 0 0 0 0 -0.4065 -6.2471 -3.4486 O 0 0 0 0 0 0 -0.9705 -5.4817 -1.3886 N 0 0 0 0 0 0 -1.1253 -6.8394 -0.8559 C 0 0 0 0 0 0 1.3377 -4.3899 5.2668 H 0 0 0 0 0 0 -0.1902 -4.5152 6.1525 H 0 0 0 0 0 0 0.4224 -5.9036 5.2455 H 0 0 0 0 0 0 0.4510 -2.5012 3.3139 H 0 0 0 0 0 0 -0.5707 -2.3215 4.7296 H 0 0 0 0 0 0 -1.8537 -0.3177 0.6742 H 0 0 0 0 0 0 -1.2672 -0.3477 -0.9797 H 0 0 0 0 0 0 1.6202 1.1296 0.7303 H 0 0 0 0 0 0 0.0963 1.5906 0.0033 H 0 0 0 0 0 0 -1.8708 -7.3940 -1.4295 H 0 0 0 0 0 0 -0.1834 -7.3872 -0.9262 H 0 0 0 0 0 0 -1.4376 -6.8573 0.1880 H 0 0 0 0 0 0 -1.4978 -4.2461 0.7651 N 0 3 0 0 0 0 -1.5744 -4.9854 1.4635 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 9 1 0 0 0 6 34 2 0 0 0 7 20 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03903326 > -85.8072 > 9.84177e-05 > 1 > ZINC03903326-1789 $$$$ ZINC03905024 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.0448 -1.0096 -0.0634 C 0 0 0 0 0 0 2.3818 0.4383 -0.3863 C 0 0 0 0 0 0 1.4499 1.3773 -0.7114 C 0 0 0 0 0 0 1.8903 2.7536 -1.0113 C 0 0 0 0 0 0 3.2606 2.9691 -0.9001 N 0 0 0 0 0 0 4.2007 2.0140 -0.5558 C 0 0 0 0 0 0 3.7258 0.7352 -0.3087 N 0 0 0 0 0 0 5.3935 2.2759 -0.4777 O 0 0 0 0 0 0 1.1888 3.6930 -1.3736 O 0 0 0 0 0 0 0.1054 0.9692 -0.7467 N 0 0 0 0 0 0 -1.2699 1.9674 -0.5030 S 0 0 0 0 0 0 -2.3926 1.0364 -0.3264 O 0 0 0 0 0 0 -0.9425 2.9315 0.5572 O 0 0 0 0 0 0 -1.5131 2.8205 -2.0629 C 0 0 0 0 0 0 -1.8250 4.1924 -2.0681 C 0 0 0 0 0 0 -1.9966 4.8649 -3.2942 C 0 0 0 0 0 0 -1.8535 4.1738 -4.5185 C 0 0 0 0 0 0 -1.5527 2.7881 -4.4988 C 0 0 0 0 0 0 -1.3777 2.1154 -3.2732 C 0 0 0 0 0 0 -2.0524 4.9239 -5.7105 N 0 0 0 0 0 0 -1.7261 4.6185 -6.9785 C 0 0 0 0 0 0 -1.1629 3.5868 -7.3327 O 0 0 0 0 0 0 -2.0862 5.6645 -8.0245 C 0 0 0 0 0 0 1.5485 -1.4830 -0.9116 H 0 0 0 0 0 0 2.9346 -1.5960 0.1683 H 0 0 0 0 0 0 1.3807 -1.0617 0.8004 H 0 0 0 0 0 0 4.4219 0.0482 -0.0591 H 0 0 0 0 0 0 3.5914 3.9006 -1.0928 H 0 0 0 0 0 0 -0.0547 0.0183 -0.4298 H 0 0 0 0 0 0 -1.9134 4.7201 -1.1296 H 0 0 0 0 0 0 -2.2265 5.9202 -3.2802 H 0 0 0 0 0 0 -1.4544 2.2162 -5.4090 H 0 0 0 0 0 0 -1.1447 1.0616 -3.2566 H 0 0 0 0 0 0 -2.4581 5.8368 -5.5840 H 0 0 0 0 0 0 -1.5582 6.5981 -7.8308 H 0 0 0 0 0 0 -1.8057 5.3171 -9.0195 H 0 0 0 0 0 0 -3.1591 5.8563 -8.0231 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 9 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 27 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC03905024 > -80.3909 > 8.61924e-05 > 1 > ZINC03905024-1790 $$$$ ZINC03911215 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.9050 1.2259 -0.5944 C 0 0 0 0 0 0 0.3066 0.8243 0.0029 C 0 0 0 0 0 0 1.2425 1.7962 0.4063 C 0 0 0 0 0 0 0.9528 3.1588 0.2087 C 0 0 0 0 0 0 -0.2527 3.5837 -0.4073 C 0 0 0 0 0 0 -1.1813 2.5942 -0.7963 C 0 0 0 0 0 0 -0.5874 4.9326 -0.6403 N 0 0 0 0 0 0 0.3176 5.8598 -0.5778 C 0 0 0 0 0 0 1.6726 5.6834 -0.2926 N 0 0 0 0 0 0 2.1298 4.3935 0.7147 S 0 0 0 0 0 0 1.8367 4.7965 2.0980 O 0 0 0 0 0 0 3.4846 3.9802 0.3204 O 0 0 0 0 0 0 -0.1003 7.2879 -0.8373 C 0 0 0 0 0 0 -0.4043 8.0385 0.4721 C 0 0 0 0 0 0 -0.7960 9.4913 0.2200 C 0 0 0 0 0 0 -0.2384 10.1375 -0.6635 O 0 0 0 0 0 0 -1.7521 10.0052 0.9963 N 0 0 0 0 0 0 -2.2562 11.3667 0.9231 C 0 0 0 0 0 0 -3.7252 11.3783 1.3640 C 0 0 0 0 0 0 -3.8585 10.6547 2.5768 O 0 0 0 0 0 0 -1.6261 0.4821 -0.9023 H 0 0 0 0 0 0 0.5166 -0.2252 0.1525 H 0 0 0 0 0 0 2.1776 1.5120 0.8668 H 0 0 0 0 0 0 -2.1137 2.8851 -1.2591 H 0 0 0 0 0 0 2.1965 6.5349 -0.1132 H 0 0 0 0 0 0 0.6850 7.7959 -1.3996 H 0 0 0 0 0 0 -0.9812 7.2962 -1.4819 H 0 0 0 0 0 0 -1.2043 7.5296 1.0123 H 0 0 0 0 0 0 0.4683 8.0354 1.1263 H 0 0 0 0 0 0 -2.1853 9.4443 1.7183 H 0 0 0 0 0 0 -1.6553 11.9938 1.5831 H 0 0 0 0 0 0 -2.1610 11.7777 -0.0841 H 0 0 0 0 0 0 -4.0740 12.4035 1.4978 H 0 0 0 0 0 0 -4.3551 10.9187 0.6004 H 0 0 0 0 0 0 -4.7536 10.7240 2.8774 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03911215 > -39.6096 > 0.000154011 > 1 > ZINC03911215-1791 $$$$ ZINC03912657 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.8752 3.5598 0.5913 C 0 0 0 0 0 0 0.1966 4.1664 -0.3754 N 0 0 0 0 0 0 -0.6118 3.4015 -1.1190 C 0 0 0 0 0 0 -0.7618 2.0184 -0.8960 C 0 0 0 0 0 0 0.0191 1.4935 0.1577 C 0 0 0 0 0 0 0.8377 2.2698 0.8918 N 0 0 0 0 0 0 0.0273 0.1844 0.4966 N 0 0 0 0 0 0 -1.0579 -0.3665 1.3066 C 0 0 0 0 0 0 -1.2906 -1.8544 0.9995 C 0 0 0 0 0 0 0.0073 -2.6617 1.1806 C 0 0 0 0 0 0 1.1066 -2.0413 0.2992 C 0 0 0 0 0 0 1.2894 -0.5460 0.6080 C 0 0 0 0 0 0 -0.2128 -4.1355 0.8274 C 0 0 0 0 0 0 -0.5008 -4.4811 -0.3109 O 0 0 0 0 0 0 -0.0785 -5.0335 1.7944 N 0 0 0 0 0 0 -1.6362 1.1799 -1.7304 N 0 3 0 0 0 0 -2.6040 0.6402 -1.2048 O 0 0 0 0 0 0 -1.3837 1.1209 -2.9301 O 0 5 0 0 0 0 -1.2541 4.0881 -2.0741 N 0 0 0 0 0 0 1.5299 4.1781 1.1868 H 0 0 0 0 0 0 -0.7999 -0.2391 2.3588 H 0 0 0 0 0 0 -1.9790 0.1963 1.1534 H 0 0 0 0 0 0 -1.6593 -1.9602 -0.0230 H 0 0 0 0 0 0 -2.0745 -2.2475 1.6479 H 0 0 0 0 0 0 0.3193 -2.5875 2.2230 H 0 0 0 0 0 0 0.8504 -2.1624 -0.7553 H 0 0 0 0 0 0 2.0506 -2.5677 0.4456 H 0 0 0 0 0 0 2.0243 -0.1160 -0.0746 H 0 0 0 0 0 0 1.6858 -0.4107 1.6154 H 0 0 0 0 0 0 0.1567 -4.7559 2.7323 H 0 0 0 0 0 0 -0.2266 -5.9998 1.5498 H 0 0 0 0 0 0 -0.9532 5.0345 -2.2487 H 0 0 0 0 0 0 -1.6644 3.5964 -2.8564 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC03912657 > -86.1289 > 0.000102445 > 1 > ZINC03912657-1792 $$$$ ZINC03912726 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.2632 1.3439 5.0907 C 0 0 0 0 0 0 -1.5975 1.0602 6.2018 N 0 0 0 0 0 0 -0.2771 0.8777 6.0928 C 0 0 0 0 0 0 0.4098 0.9763 4.8568 C 0 0 0 0 0 0 -0.4192 1.2778 3.7453 C 0 0 0 0 0 0 -1.7443 1.4619 3.8767 N 0 0 0 0 0 0 0.0554 1.4200 2.4850 N 0 0 0 0 0 0 -0.6973 1.6384 1.2530 C 0 0 2 0 0 0 -1.6367 1.0850 1.3179 H 0 0 0 0 0 0 0.0512 1.1227 0.0111 C 0 0 0 0 0 0 -0.6944 1.6228 -1.2308 C 0 0 0 0 0 0 -1.4125 3.2301 -0.7767 S 0 0 0 0 0 0 -0.6000 4.3027 -1.3625 O 0 0 0 0 0 0 -2.8650 3.1625 -0.9747 O 0 0 0 0 0 0 -1.0372 3.1125 1.0003 C 0 0 0 0 0 0 1.8749 0.7830 4.7346 N 0 3 0 0 0 0 2.5899 1.0772 5.6878 O 0 0 0 0 0 0 2.3215 0.3494 3.6752 O 0 5 0 0 0 0 0.2950 0.5769 7.2659 N 0 0 0 0 0 0 -3.3285 1.4925 5.1832 H 0 0 0 0 0 0 1.0277 1.1491 2.3745 H 0 0 0 0 0 0 0.1420 0.0358 0.0102 H 0 0 0 0 0 0 1.0625 1.5324 -0.0020 H 0 0 0 0 0 0 -0.0579 1.7542 -2.1043 H 0 0 0 0 0 0 -1.5271 0.9722 -1.4942 H 0 0 0 0 0 0 -0.1984 3.7799 1.1878 H 0 0 0 0 0 0 -1.9013 3.4578 1.5669 H 0 0 0 0 0 0 -0.2543 0.6862 8.1047 H 0 0 0 0 0 0 1.3000 0.6502 7.3661 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC03912726 > 8_R_7_15_10_9 > -92.0491 > 6.58511e-05 > 1 > 8_R_7_15_10_9 > 8_R_7_15_10_9 > ZINC03912726-1793 $$$$ ZINC03914938 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.7121 3.0966 -1.0368 C 0 0 0 0 0 0 -2.1893 4.3115 -0.8339 N 0 0 0 0 0 0 -1.0111 4.4247 -0.1862 C 0 0 0 0 0 0 -0.3569 3.2513 0.2588 C 0 0 0 0 0 0 -1.0271 2.0343 -0.0319 C 0 0 0 0 0 0 -2.2178 1.9049 -0.6837 N 0 0 0 0 0 0 -0.2210 1.0366 0.4684 N 0 0 0 0 0 0 0.8409 1.6952 1.0575 C 0 0 0 0 0 0 0.8269 2.9987 0.9396 N 0 0 0 0 0 0 -0.5114 -0.4272 0.4378 C 0 0 1 0 0 0 -1.3848 -0.5580 1.0789 H 0 0 0 0 0 0 -0.7109 -0.9187 -1.0018 C 0 0 0 0 0 0 0.1771 -2.1465 -1.0638 C 0 0 1 0 0 0 0.5730 -2.3089 -2.0673 H 0 0 0 0 0 0 1.3060 -1.8186 -0.0603 C 0 0 2 0 0 0 0.6032 -1.0939 0.9529 O 0 0 0 0 0 0 2.3757 -0.8809 -0.6839 C 0 0 0 0 0 0 3.4269 -0.6140 0.2310 O 0 0 0 0 0 0 1.9382 -3.0430 0.4507 N 0 0 0 0 0 0 2.3139 -3.0343 1.6290 N 0 3 0 0 0 0 2.6777 -3.1684 2.6997 N 0 5 0 0 0 0 -0.5633 -3.3021 -0.6917 O 0 0 0 0 0 0 -0.5149 5.6491 0.0076 N 0 0 0 0 0 0 -3.6607 3.0786 -1.5560 H 0 0 0 0 0 0 1.6376 1.1686 1.5709 H 0 0 0 0 0 0 -1.7648 -1.1118 -1.2042 H 0 0 0 0 0 0 -0.3611 -0.1615 -1.7044 H 0 0 0 0 0 0 2.8097 -1.3589 -1.5633 H 0 0 0 0 0 0 1.9459 0.0608 -1.0255 H 0 0 0 0 0 0 4.0917 -0.1014 -0.2044 H 0 0 0 0 0 0 -1.0562 -3.6125 -1.4356 H 0 0 0 0 0 0 0.3571 5.7338 0.5090 H 0 0 0 0 0 0 -1.0282 6.4526 -0.3142 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 22 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 20 21 2 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 M CHG 2 20 1 21 -1 M END > ZINC03914938 > 10_R_16_7_12_11 > 13_S_22_15_12_14 > 15_R_16_19_13_17 > 7.22715 > 0.000105685 > 1 > 10_R_16_7_12_11 > 13_S_22_15_12_14 > 15_R_16_19_13_17 > 10_R_16_7_12_11 > 13_S_22_15_12_14 > 15_R_16_19_13_17 > ZINC03914938-1794 $$$$ ZINC03921678 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.2409 1.2147 0.0128 C 0 0 0 0 0 0 1.0074 1.7334 0.0343 C 0 0 0 0 0 0 1.2674 3.0758 -0.2173 N 0 0 0 0 0 0 0.1764 3.9508 -0.4406 C 0 0 0 0 0 0 0.3357 5.1564 -0.6118 O 0 0 0 0 0 0 -1.0762 3.4091 -0.4707 N 0 0 0 0 0 0 -1.3179 2.1347 -0.2643 C 0 0 0 0 0 0 -2.5912 1.7285 -0.3149 N 0 0 0 0 0 0 2.6867 3.5965 -0.1116 C 0 0 1 0 0 0 3.3257 2.7177 -0.0079 H 0 0 0 0 0 0 3.1070 4.4789 -1.3070 C 0 0 0 0 0 0 3.0747 5.8493 -0.7052 C 0 0 1 0 0 0 2.4997 7.0708 -1.3964 C 0 0 0 0 0 0 3.3805 5.6352 0.7554 C 0 0 2 0 0 0 4.4562 5.4902 0.8779 H 0 0 0 0 0 0 2.7612 4.3890 1.0426 O 0 0 0 0 0 0 2.8947 6.7546 1.6824 C 0 0 0 0 0 0 3.6584 7.9145 1.3770 O 0 0 0 0 0 0 -0.3887 0.1605 0.1995 H 0 0 0 0 0 0 1.8188 1.0553 0.2549 H 0 0 0 0 0 0 -2.8510 0.7683 -0.1523 H 0 0 0 0 0 0 -3.2994 2.4236 -0.5017 H 0 0 0 0 0 0 4.1200 4.2085 -1.6073 H 0 0 0 0 0 0 2.4298 4.3690 -2.1559 H 0 0 0 0 0 0 2.1695 7.0001 -2.4310 H 0 0 0 0 0 0 2.1883 7.9424 -0.8247 H 0 0 0 0 0 0 1.8256 6.9412 1.5578 H 0 0 0 0 0 0 3.0550 6.4747 2.7254 H 0 0 0 0 0 0 3.5023 8.5495 2.0711 H 0 0 0 0 0 0 3.9290 6.8628 -1.2927 N 0 3 0 0 0 0 4.3843 6.6700 -2.1713 H 0 0 0 0 0 0 4.3474 7.4922 -0.6122 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 30 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 M CHG 1 30 1 M END > ZINC03921678 > 9_R_16_3_11_10 > 12_R_30_14_13_11 > 14_S_16_17_12_15 > -12.97 > 0.000144426 > 1 > 9_R_16_3_11_10 > 12_R_30_14_13_11 > 14_S_16_17_12_15 > 9_R_16_3_11_10 > 12_R_30_14_13_11 > 14_S_16_17_12_15 > ZINC03921678-1795 $$$$ ZINC03923029 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.5563 0.1957 0.6469 C 0 0 0 0 0 0 4.0745 1.3813 0.3784 N 0 0 0 0 0 0 2.7569 1.1252 0.0275 C 0 0 0 0 0 0 1.6608 1.9400 -0.3464 C 0 0 0 0 0 0 0.4727 1.3531 -0.6104 N 0 0 0 0 0 0 0.3700 0.0276 -0.5072 C 0 0 0 0 0 0 1.2947 -0.8685 -0.1690 N 0 0 0 0 0 0 2.4951 -0.2704 0.0826 C 0 0 0 0 0 0 3.6929 -0.8617 0.4362 N 0 0 0 0 0 0 3.9418 -2.3214 0.6663 C 0 0 1 0 0 0 3.3784 -2.5589 1.5702 H 0 0 0 0 0 0 3.5790 -3.1661 -0.5552 C 0 0 0 0 0 0 4.7851 -2.9513 -1.4418 C 0 0 1 0 0 0 4.6888 -1.9699 -1.9136 H 0 0 0 0 0 0 5.9244 -2.9318 -0.4038 C 0 0 2 0 0 0 6.2847 -3.9487 -0.2370 H 0 0 0 0 0 0 5.3209 -2.4758 0.8144 O 0 0 0 0 0 0 7.0918 -2.0048 -0.7923 C 0 0 0 0 0 0 8.1883 -2.2148 0.0755 O 0 0 0 0 0 0 4.9141 -4.0173 -2.4420 N 0 0 0 0 0 0 5.6361 -3.7740 -3.4171 N 0 3 0 0 0 0 6.3531 -3.4416 -4.2350 N 0 5 0 0 0 0 -0.8574 -0.4878 -0.7890 N 0 0 0 0 0 0 1.7514 3.2721 -0.4425 N 0 0 0 0 0 0 5.5675 0.0567 1.0091 H 0 0 0 0 0 0 3.5040 -4.2075 -0.2393 H 0 0 0 0 0 0 2.6359 -2.8767 -1.0147 H 0 0 0 0 0 0 7.4247 -2.2304 -1.8056 H 0 0 0 0 0 0 6.7909 -0.9576 -0.7850 H 0 0 0 0 0 0 8.9078 -1.6614 -0.1897 H 0 0 0 0 0 0 -1.6328 0.1501 -0.8727 H 0 0 0 0 0 0 -1.0388 -1.4487 -0.5480 H 0 0 0 0 0 0 0.9441 3.8099 -0.7130 H 0 0 0 0 0 0 2.6375 3.7074 -0.2310 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 21 22 2 0 0 0 23 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 24 34 1 0 0 0 M CHG 2 21 1 22 -1 M END > ZINC03923029 > 10_R_17_9_12_11 > 13_S_20_15_12_14 > 15_S_17_18_13_16 > -8.99704 > 6.97422e-05 > 1 > 10_R_17_9_12_11 > 13_S_20_15_12_14 > 15_S_17_18_13_16 > 10_R_17_9_12_11 > 13_S_20_15_12_14 > 15_S_17_18_13_16 > ZINC03923029-1796 $$$$ ZINC03923029 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.3338 0.7092 0.3672 C 0 0 0 0 0 0 3.6237 1.8161 0.5986 N 0 0 0 0 0 0 2.3366 1.3778 0.3439 C 0 0 0 0 0 0 1.0759 2.0070 0.3949 C 0 0 0 0 0 0 -0.0250 1.2882 0.0823 N 0 0 0 0 0 0 0.0469 0.0026 -0.2701 C 0 0 0 0 0 0 2.3209 0.0166 -0.0416 C 0 0 0 0 0 0 3.6465 -0.3881 -0.0297 N 0 0 0 0 0 0 4.1829 -1.7416 -0.3500 C 0 0 1 0 0 0 3.5335 -2.4637 0.1514 H 0 0 0 0 0 0 4.3302 -1.9618 -1.8446 C 0 0 0 0 0 0 5.3008 -3.1339 -1.8454 C 0 0 1 0 0 0 5.9220 -3.1014 -2.7437 H 0 0 0 0 0 0 6.1364 -2.8957 -0.5559 C 0 0 2 0 0 0 6.1258 -3.7844 0.0788 H 0 0 0 0 0 0 5.4742 -1.8250 0.1256 O 0 0 0 0 0 0 7.5890 -2.4686 -0.8339 C 0 0 0 0 0 0 8.3178 -2.4850 0.3765 O 0 0 0 0 0 0 4.5416 -4.3877 -1.7895 N 0 0 0 0 0 0 5.1892 -5.4263 -1.9936 N 0 3 0 0 0 0 5.8979 -6.2929 -2.1884 N 0 5 0 0 0 0 -1.1269 -0.6271 -0.5667 N 0 0 0 0 0 0 0.9197 3.2893 0.7391 N 0 0 0 0 0 0 5.4111 0.6949 0.4919 H 0 0 0 0 0 0 3.3746 -2.1678 -2.3286 H 0 0 0 0 0 0 4.7889 -1.0837 -2.3029 H 0 0 0 0 0 0 8.0601 -3.1725 -1.5221 H 0 0 0 0 0 0 7.6333 -1.4805 -1.2936 H 0 0 0 0 0 0 9.2331 -2.3180 0.2004 H 0 0 0 0 0 0 -1.9921 -0.1049 -0.4834 H 0 0 0 0 0 0 -1.2002 -1.6070 -0.7983 H 0 0 0 0 0 0 0.0097 3.7239 0.7908 H 0 0 0 0 0 0 1.7189 3.8539 0.9982 H 0 0 0 0 0 0 1.1908 -0.6737 -0.3482 N 0 3 0 0 0 0 1.2269 -1.6528 -0.6220 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 22 1 0 0 0 6 34 2 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 20 21 2 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 34 35 1 0 0 0 M CHG 3 20 1 21 -1 34 1 M END > ZINC03923029 > 9_R_16_8_11_10 > 12_S_19_14_11_13 > 14_S_16_17_12_15 > -4.0189 > 0.000112053 > 1 > 9_R_16_8_11_10 > 12_S_19_14_11_13 > 14_S_16_17_12_15 > 9_R_16_8_11_10 > 12_S_19_14_11_13 > 14_S_16_17_12_15 > ZINC03923029-1797 $$$$ ZINC03925303 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.0734 1.5997 0.2462 C 0 0 0 0 0 0 -0.8149 1.7937 1.4440 O 0 0 0 0 0 0 -0.2451 1.3703 2.6272 C 0 0 0 0 0 0 -0.9110 1.5304 3.8629 C 0 0 0 0 0 0 -0.2074 1.0486 4.9980 C 0 0 0 0 0 0 1.0205 0.4564 4.9998 N 0 0 0 0 0 0 1.5072 0.3859 3.7692 C 0 0 0 0 0 0 0.9796 0.7849 2.6205 N 0 0 0 0 0 0 2.7353 -0.1785 3.6711 N 0 0 0 0 0 0 -1.0225 1.3194 6.0849 N 0 0 0 0 0 0 -2.1281 1.8738 5.5443 C 0 0 0 0 0 0 -2.1387 2.0636 4.2248 N 0 0 0 0 0 0 -0.7407 0.9858 7.5155 C 0 0 1 0 0 0 -0.5556 -0.0903 7.5164 H 0 0 0 0 0 0 0.4200 1.8293 8.0495 C 0 0 0 0 0 0 -0.3036 3.0675 8.5399 C 0 0 1 0 0 0 -0.5875 3.6849 7.6841 H 0 0 0 0 0 0 -1.5646 2.4368 9.1446 C 0 0 2 0 0 0 -1.3317 2.0286 10.1304 H 0 0 0 0 0 0 -1.8657 1.3527 8.2604 O 0 0 0 0 0 0 -2.7593 3.4030 9.2229 C 0 0 0 0 0 0 -3.7783 2.8598 10.0409 O 0 0 0 0 0 0 0.4768 3.8328 9.5150 N 0 0 0 0 0 0 1.3207 4.6117 9.0534 N 0 3 0 0 0 0 2.0242 5.3227 8.5123 N 0 5 0 0 0 0 0.1198 0.5413 0.0654 H 0 0 0 0 0 0 0.8770 2.1347 0.2761 H 0 0 0 0 0 0 -0.6439 1.9827 -0.5994 H 0 0 0 0 0 0 3.0673 -0.4239 2.7523 H 0 0 0 0 0 0 3.0966 -0.6726 4.4706 H 0 0 0 0 0 0 -2.9726 2.1606 6.1561 H 0 0 0 0 0 0 0.8818 1.2917 8.8795 H 0 0 0 0 0 0 1.1815 2.0235 7.2935 H 0 0 0 0 0 0 -2.4384 4.3463 9.6672 H 0 0 0 0 0 0 -3.1473 3.6283 8.2293 H 0 0 0 0 0 0 -4.5037 3.4645 10.0782 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 24 25 2 0 0 0 M CHG 2 24 1 25 -1 M END > ZINC03925303 > 13_R_20_10_15_14 > 16_S_23_18_15_17 > 18_S_20_21_16_19 > -37.2621 > 9.57148e-05 > 1 > 13_R_20_10_15_14 > 16_S_23_18_15_17 > 18_S_20_21_16_19 > 13_R_20_10_15_14 > 16_S_23_18_15_17 > 18_S_20_21_16_19 > ZINC03925303-1798 $$$$ ZINC03927785 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 -1.5077 8.7038 -0.0171 C 0 0 0 0 0 0 -0.2519 7.8528 0.1869 C 0 0 0 0 0 0 -0.5810 6.4897 -0.0037 O 0 0 0 0 0 0 0.3756 5.5562 0.1271 C 0 0 0 0 0 0 1.5598 5.7709 0.4085 O 0 0 0 0 0 0 -0.1700 4.1304 -0.1160 C 0 0 0 0 0 0 -1.3392 3.8985 -0.4246 O 0 0 0 0 0 0 0.8107 3.2309 0.0537 N 0 0 0 0 0 0 0.7720 1.8238 -0.0571 C 0 0 0 0 0 0 -0.3428 1.1297 -0.3237 N 0 0 0 0 0 0 -0.1008 -0.2371 -0.3725 N 0 0 0 0 0 0 1.1875 -0.5190 -0.1392 C 0 0 0 0 0 0 2.2265 0.8654 0.1600 S 0 0 0 0 0 0 1.8553 -2.1751 -0.1474 S 0 0 0 0 0 0 3.3209 -2.0690 -0.1680 O 0 0 0 0 0 0 1.1544 -2.9344 0.8965 O 0 0 0 0 0 0 1.3697 -2.8308 -1.6392 N 0 0 0 0 0 0 -1.9087 8.5751 -1.0228 H 0 0 0 0 0 0 -2.2878 8.4268 0.6925 H 0 0 0 0 0 0 -1.2875 9.7620 0.1231 H 0 0 0 0 0 0 0.1449 8.0019 1.1923 H 0 0 0 0 0 0 0.5236 8.1501 -0.5206 H 0 0 0 0 0 0 1.6977 3.6513 0.2928 H 0 0 0 0 0 0 0.3520 -2.8722 -1.6415 H 0 0 0 0 0 0 1.7678 -3.7622 -1.7207 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 M END > ZINC03927785 > -22.2429 > 0.000130047 > 1 > ZINC03927785-1799 $$$$ ZINC03927787 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -2.9331 10.7620 0.3938 C 0 0 0 0 0 0 -1.5591 10.0886 0.4403 C 0 0 0 0 0 0 -1.6948 8.7273 0.0709 O 0 0 0 0 0 0 -0.6088 7.9457 0.0442 C 0 0 0 0 0 0 0.5374 8.3036 0.3193 O 0 0 0 0 0 0 -0.9345 6.5164 -0.3758 C 0 0 0 0 0 0 0.2980 5.5908 -0.3809 C 0 0 0 0 0 0 -0.0799 4.1202 -0.5430 C 0 0 0 0 0 0 -1.1797 3.8229 -1.0011 O 0 0 0 0 0 0 0.8630 3.2386 -0.1731 N 0 0 0 0 0 0 0.8150 1.8220 -0.1784 C 0 0 0 0 0 0 -0.2878 1.1092 -0.4488 N 0 0 0 0 0 0 -0.0533 -0.2576 -0.3710 N 0 0 0 0 0 0 1.2167 -0.5220 -0.0397 C 0 0 0 0 0 0 2.2453 0.8800 0.2085 S 0 0 0 0 0 0 1.8726 -2.1744 0.1269 S 0 0 0 0 0 0 3.3374 -2.0723 0.1878 O 0 0 0 0 0 0 1.1047 -2.8456 1.1840 O 0 0 0 0 0 0 1.4747 -2.9480 -1.3341 N 0 0 0 0 0 0 -3.6289 10.2800 1.0809 H 0 0 0 0 0 0 -2.8597 11.8128 0.6739 H 0 0 0 0 0 0 -3.3602 10.7114 -0.6080 H 0 0 0 0 0 0 -1.1383 10.1600 1.4445 H 0 0 0 0 0 0 -0.8702 10.5905 -0.2409 H 0 0 0 0 0 0 -1.3910 6.5354 -1.3656 H 0 0 0 0 0 0 -1.6899 6.1276 0.3079 H 0 0 0 0 0 0 0.8512 5.7065 0.5525 H 0 0 0 0 0 0 0.9711 5.8750 -1.1904 H 0 0 0 0 0 0 1.7300 3.6362 0.1468 H 0 0 0 0 0 0 1.8669 -3.8852 -1.3139 H 0 0 0 0 0 0 0.4588 -2.9836 -1.3978 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC03927787 > -47.0999 > 0.000153815 > 1 > ZINC03927787-1800 $$$$ ZINC03929749 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.1317 9.3429 -2.8730 C 0 0 0 0 0 0 0.4707 8.2933 -1.9732 C 0 0 0 0 0 0 1.3472 7.0427 -1.7904 C 0 0 0 0 0 0 0.7364 5.9884 -0.8496 C 0 0 2 0 0 0 0.4405 6.4350 0.0989 H 0 0 0 0 0 0 1.6641 4.7662 -0.5698 C 0 0 2 0 0 0 2.2400 4.5652 -1.4769 H 0 0 0 0 0 0 0.7691 3.5799 -0.3105 C 0 0 0 0 0 0 0.9650 2.3116 0.3156 C 0 0 0 0 0 0 -0.1807 1.5472 0.2967 C 0 0 0 0 0 0 -1.5288 2.3681 -0.4741 S 0 0 0 0 0 0 -0.4963 3.7294 -0.7642 C 0 0 0 0 0 0 -0.8158 5.2613 -1.5293 S 0 0 0 0 0 0 -0.6969 5.0801 -2.9829 O 0 0 0 0 0 0 -1.9901 5.8722 -0.8921 O 0 0 0 0 0 0 -0.3608 -0.0793 0.9865 S 0 0 0 0 0 0 -1.7669 -0.2348 1.3766 O 0 0 0 0 0 0 0.3136 -1.0264 0.0908 O 0 0 0 0 0 0 0.5385 -0.0160 2.4242 N 0 0 0 0 0 0 2.5511 5.0299 0.5671 N 0 0 0 0 0 0 3.6269 4.4163 0.5824 N 0 3 0 0 0 0 4.5478 3.7513 0.5313 N 0 5 0 0 0 0 1.3233 8.9440 -3.8698 H 0 0 0 0 0 0 0.4887 10.2164 -2.9861 H 0 0 0 0 0 0 2.0810 9.6823 -2.4576 H 0 0 0 0 0 0 -0.4931 8.0177 -2.4044 H 0 0 0 0 0 0 0.2546 8.7398 -1.0016 H 0 0 0 0 0 0 2.3173 7.3452 -1.3945 H 0 0 0 0 0 0 1.5413 6.5915 -2.7648 H 0 0 0 0 0 0 1.9034 1.9953 0.7474 H 0 0 0 0 0 0 -0.0125 0.4832 3.1186 H 0 0 0 0 0 0 0.7048 -0.9731 2.7271 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 21 22 2 0 0 0 M CHG 2 21 1 22 -1 M END > ZINC03929749 > 4_R_13_6_3_5 > 6_S_20_4_8_7 > -30.4387 > 0.000138215 > 1 > 4_R_13_6_3_5 > 6_S_20_4_8_7 > 4_R_13_6_3_5 > 6_S_20_4_8_7 > ZINC03929749-1801 $$$$ ZINC03930936 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.2791 1.6775 0.3545 C 0 0 0 0 0 0 -2.0993 1.0479 0.2965 N 0 0 0 0 0 0 -0.9715 1.7702 0.1348 C 0 0 0 0 0 0 -1.0673 3.1788 0.0340 C 0 0 0 0 0 0 -2.3828 3.7053 0.1135 C 0 0 0 0 0 0 -3.5285 2.9889 0.2773 N 0 0 0 0 0 0 -2.2454 5.0706 0.0147 N 0 0 0 0 0 0 -0.8926 5.2828 -0.1564 C 0 0 0 0 0 0 -0.1479 4.2077 -0.1276 N 0 0 0 0 0 0 -3.3607 6.0638 0.0446 C 0 0 1 0 0 0 -4.1228 5.6460 -0.6180 H 0 0 0 0 0 0 -3.8966 6.3907 1.4733 C 0 0 2 0 0 0 -3.6776 7.9095 1.5681 C 0 0 1 0 0 0 -2.7438 8.1141 2.0953 H 0 0 0 0 0 0 -3.5496 8.3429 0.1013 C 0 0 2 0 0 0 -4.5392 8.4172 -0.3555 H 0 0 0 0 0 0 -2.8459 7.2526 -0.4691 O 0 0 0 0 0 0 -2.7344 9.6302 -0.1063 C 0 0 0 0 0 0 -2.9541 10.1314 -1.4092 O 0 0 0 0 0 0 -4.7745 8.5491 2.2303 O 0 0 0 0 0 0 -3.2169 5.5965 2.6135 C 0 0 0 0 0 0 -3.5443 6.0897 3.8106 F 0 0 0 0 0 0 -5.2931 6.1983 1.5614 O 0 0 0 0 0 0 0.1912 1.1158 0.0797 N 0 0 0 0 0 0 -4.1447 1.0416 0.4830 H 0 0 0 0 0 0 -0.4710 6.2686 -0.3035 H 0 0 0 0 0 0 -3.0516 10.3954 0.6031 H 0 0 0 0 0 0 -1.6712 9.4519 0.0605 H 0 0 0 0 0 0 -2.3716 10.8588 -1.5703 H 0 0 0 0 0 0 -4.5826 9.4690 2.3405 H 0 0 0 0 0 0 -3.5116 4.5469 2.5979 H 0 0 0 0 0 0 -2.1299 5.6437 2.5536 H 0 0 0 0 0 0 -5.5747 6.9917 2.0176 H 0 0 0 0 0 0 0.2000 0.1117 0.1481 H 0 0 0 0 0 0 1.0352 1.6526 -0.0544 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC03930936 > 10_R_17_7_12_11 > 12_R_23_21_10_13 > 13_R_20_12_15_14 > 15_R_17_13_18_16 > 21.0083 > 0.000144013 > 1 > 10_R_17_7_12_11 > 12_R_23_21_10_13 > 13_R_20_12_15_14 > 15_R_17_13_18_16 > 10_R_17_7_12_11 > 12_R_23_21_10_13 > 13_R_20_12_15_14 > 15_R_17_13_18_16 > ZINC03930936-1802 $$$$ ZINC03931534 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 3.5447 -0.2295 -1.3502 C 0 0 0 0 0 0 3.1058 0.9206 -0.4588 C 0 0 0 0 0 0 3.8618 1.8521 -0.1894 O 0 0 0 0 0 0 1.8513 0.7850 -0.0290 O 0 0 0 0 0 0 1.3021 1.7919 0.8066 C 0 0 0 0 0 0 -0.1475 1.4317 1.1153 C 0 0 0 0 0 0 -0.4445 1.0515 2.2488 O 0 0 0 0 0 0 -0.9865 1.6178 0.0292 N 0 0 0 0 0 0 -2.0674 0.9149 -0.1329 C 0 0 0 0 0 0 -2.4986 -0.2918 0.4590 N 0 0 0 0 0 0 -3.7290 -0.7192 0.1924 N 0 0 0 0 0 0 -4.2846 0.0455 -0.6678 C 0 0 0 0 0 0 -3.3667 1.4066 -1.2888 S 0 0 0 0 0 0 -5.9743 -0.2936 -1.2284 S 0 0 0 0 0 0 -5.9520 -0.2329 -2.6959 O 0 0 0 0 0 0 -6.4612 -1.4882 -0.5253 O 0 0 0 0 0 0 -6.9325 1.0141 -0.7047 N 0 0 0 0 0 0 -1.6394 -1.3247 1.0311 C 0 0 0 0 0 0 3.5201 -1.1667 -0.7951 H 0 0 0 0 0 0 2.8814 -0.3134 -2.2105 H 0 0 0 0 0 0 4.5604 -0.0633 -1.7084 H 0 0 0 0 0 0 1.3418 2.7638 0.3121 H 0 0 0 0 0 0 1.8708 1.8648 1.7348 H 0 0 0 0 0 0 -6.9421 1.7365 -1.4205 H 0 0 0 0 0 0 -6.6119 1.3436 0.2022 H 0 0 0 0 0 0 -1.6026 -1.2317 2.1166 H 0 0 0 0 0 0 -2.0085 -2.3248 0.7984 H 0 0 0 0 0 0 -0.6234 -1.2603 0.6403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC03931534 > -27.2585 > 0.000107607 > 1 > ZINC03931534-1803 $$$$ ZINC03932424 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -3.5223 4.4008 -0.5478 C 0 0 0 0 0 0 -3.0887 2.9500 -0.4215 C 0 0 0 0 0 0 -1.8533 2.6733 0.2024 C 0 0 0 0 0 0 -1.3917 1.3493 0.3329 C 0 0 0 0 0 0 -2.1704 0.2918 -0.1710 C 0 0 0 0 0 0 -3.4061 0.5496 -0.7959 C 0 0 0 0 0 0 -3.8876 1.8838 -0.9178 C 0 0 0 0 0 0 -5.2302 2.1722 -1.5833 C 0 0 0 0 0 0 -4.3272 -0.8811 -1.4079 S 0 0 0 0 0 0 -4.9412 -0.5803 -2.7082 O 0 0 0 0 0 0 -3.5115 -2.0895 -1.2286 O 0 0 0 0 0 0 -5.5968 -1.0239 -0.2868 N 0 0 0 0 0 0 -0.0855 1.0604 1.0015 C 0 0 0 0 0 0 -0.0761 0.2667 1.9478 O 0 0 0 0 0 0 1.0035 1.6822 0.3995 N 0 0 0 0 0 0 2.2136 1.4689 0.7927 C 0 0 0 0 0 0 2.6468 0.6532 1.8099 N 0 0 0 0 0 0 3.2327 2.1145 0.1463 N 0 0 0 0 0 0 -4.3931 4.5952 0.0786 H 0 0 0 0 0 0 -2.7300 5.0821 -0.2364 H 0 0 0 0 0 0 -3.7719 4.6399 -1.5820 H 0 0 0 0 0 0 -1.2391 3.4773 0.5836 H 0 0 0 0 0 0 -1.8127 -0.7229 -0.0719 H 0 0 0 0 0 0 -5.9845 1.4448 -1.2869 H 0 0 0 0 0 0 -5.6370 3.1470 -1.3224 H 0 0 0 0 0 0 -5.1259 2.1294 -2.6678 H 0 0 0 0 0 0 -5.2095 -1.3587 0.5924 H 0 0 0 0 0 0 -6.2682 -1.6912 -0.6586 H 0 0 0 0 0 0 1.9547 0.1303 2.3418 H 0 0 0 0 0 0 3.5937 0.4852 2.1029 H 0 0 0 0 0 0 3.0372 2.7294 -0.6292 H 0 0 0 0 0 0 4.2139 2.0237 0.3468 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC03932424 > -58.7644 > 0.000170605 > 1 > ZINC03932424-1804 $$$$ ZINC03936924 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 0.4124 -0.7354 3.6062 C 0 0 0 0 0 0 0.3558 -0.0194 2.3772 O 0 0 0 0 0 0 0.2117 -0.7404 1.2103 C 0 0 0 0 0 0 0.2385 -2.1586 1.1539 C 0 0 0 0 0 0 0.0972 -2.8287 -0.0773 C 0 0 0 0 0 0 -0.0618 -2.0852 -1.2592 C 0 0 0 0 0 0 -0.0879 -0.6799 -1.2208 C 0 0 0 0 0 0 0.0373 -0.0017 0.0138 C 0 0 0 0 0 0 -0.0106 1.5184 0.0711 C 0 0 1 0 0 0 -0.6489 1.8001 0.9119 H 0 0 0 0 0 0 1.3891 2.1274 0.2415 C 0 0 0 0 0 0 -0.5527 2.1292 -1.0896 O 0 0 0 0 0 0 -0.2446 -2.9202 -2.8318 S 0 0 0 0 0 0 -0.8011 -4.2544 -2.5809 O 0 0 0 0 0 0 -0.8492 -1.9985 -3.8020 O 0 0 0 0 0 0 1.3655 -3.1598 -3.3126 N 0 0 0 0 0 0 1.2972 -1.3714 3.6583 H 0 0 0 0 0 0 0.4683 -0.0290 4.4346 H 0 0 0 0 0 0 -0.4796 -1.3456 3.7564 H 0 0 0 0 0 0 0.3636 -2.7627 2.0406 H 0 0 0 0 0 0 0.1058 -3.9089 -0.1221 H 0 0 0 0 0 0 -0.2079 -0.1466 -2.1532 H 0 0 0 0 0 0 1.8234 1.8802 1.2117 H 0 0 0 0 0 0 2.0586 1.7288 -0.5232 H 0 0 0 0 0 0 0.8323 4.0117 0.8500 H 0 0 0 0 0 0 2.1964 4.0005 -0.1099 H 0 0 0 0 0 0 -1.3875 1.7122 -1.2852 H 0 0 0 0 0 0 1.7367 -3.9645 -2.8118 H 0 0 0 0 0 0 1.3666 -3.3497 -4.3136 H 0 0 0 0 0 0 1.2942 3.5851 0.0622 N 0 3 0 0 0 0 0.6920 3.6742 -0.7528 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 11 30 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 25 30 1 0 0 0 26 30 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC03936924 > 9_S_12_11_8_10 > -30.4908 > 6.15404e-05 > 1 > 9_S_12_11_8_10 > 9_S_12_11_8_10 > ZINC03936924-1805 $$$$ ZINC03939534 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.6241 0.3728 -1.1558 C 0 0 0 0 0 0 4.8492 0.3518 -1.7161 C 0 0 0 0 0 0 6.0101 0.3984 -0.9463 N 0 0 0 0 0 0 5.9317 0.4625 0.3361 C 0 0 0 0 0 0 4.5845 0.5019 1.0926 C 0 0 0 0 0 0 4.4486 0.5871 2.3136 O 0 0 0 0 0 0 3.4678 0.4409 0.2186 N 0 0 0 0 0 0 2.0808 0.4792 0.8079 C 0 0 1 0 0 0 2.1483 0.1189 1.8373 H 0 0 0 0 0 0 1.4873 1.8940 0.6954 C 0 0 1 0 0 0 2.2169 2.6162 0.3248 H 0 0 0 0 0 0 0.3214 1.7027 -0.2734 C 0 0 1 0 0 0 0.6550 1.9111 -1.2918 H 0 0 0 0 0 0 -0.0064 0.2106 -0.1204 C 0 0 2 0 0 0 -0.6079 0.0496 0.7772 H 0 0 0 0 0 0 1.2712 -0.3823 0.0598 O 0 0 0 0 0 0 -0.6550 -0.4234 -1.3583 C 0 0 0 0 0 0 -1.0742 -1.7295 -1.0319 O 0 0 0 0 0 0 -0.7636 2.5579 0.0856 O 0 0 0 0 0 0 0.9455 2.3506 1.9136 O 0 0 0 0 0 0 7.1964 0.5043 1.1952 C 0 0 0 0 0 0 7.2539 0.5550 2.4188 O 0 0 0 0 0 0 8.3076 0.4753 0.4565 N 0 0 0 0 0 0 4.9360 0.2868 -3.0523 F 0 0 0 0 0 0 2.7560 0.3296 -1.7966 H 0 0 0 0 0 0 -1.5292 0.1488 -1.6706 H 0 0 0 0 0 0 0.0389 -0.4487 -2.1997 H 0 0 0 0 0 0 -0.3349 -2.1826 -0.6483 H 0 0 0 0 0 0 -1.5013 2.3814 -0.4818 H 0 0 0 0 0 0 0.1002 2.7133 1.6478 H 0 0 0 0 0 0 8.1934 0.4288 -0.5475 H 0 0 0 0 0 0 9.2064 0.4959 0.9081 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 31 1 0 0 0 23 32 1 0 0 0 M END > ZINC03939534 > 8_R_16_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_R_16_12_17_15 > 41.3789 > 9.09073e-05 > 1 > 8_R_16_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_R_16_12_17_15 > 8_R_16_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_R_16_12_17_15 > ZINC03939534-1806 $$$$ ZINC03939535 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.6163 0.3457 -1.1540 C 0 0 0 0 0 0 4.8396 0.3287 -1.7193 C 0 0 0 0 0 0 6.0021 0.3925 -0.9516 N 0 0 0 0 0 0 5.9275 0.4696 0.3309 C 0 0 0 0 0 0 4.5825 0.5067 1.0907 C 0 0 0 0 0 0 4.4489 0.6057 2.3110 O 0 0 0 0 0 0 3.4640 0.4262 0.2204 N 0 0 0 0 0 0 2.0790 0.4628 0.8153 C 0 0 1 0 0 0 2.1518 0.0952 1.8418 H 0 0 0 0 0 0 1.4897 1.8801 0.7147 C 0 0 1 0 0 0 2.2240 2.6048 0.3586 H 0 0 0 0 0 0 0.3310 1.7028 -0.2647 C 0 0 1 0 0 0 0.6746 1.9149 -1.2790 H 0 0 0 0 0 0 -0.0078 0.2121 -0.1228 C 0 0 2 0 0 0 -0.6175 0.0502 0.7691 H 0 0 0 0 0 0 1.2639 -0.3915 0.0642 O 0 0 0 0 0 0 -0.6506 -0.4103 -1.3695 C 0 0 0 0 0 0 -1.0796 -1.7160 -1.0544 O 0 0 0 0 0 0 -0.7507 2.5635 0.0908 O 0 0 0 0 0 0 0.9397 2.3242 1.9341 O 0 0 0 0 0 0 7.1945 0.5303 1.1861 C 0 0 0 0 0 0 7.2556 0.5945 2.4089 O 0 0 0 0 0 0 8.3033 0.5018 0.4438 N 0 0 0 0 0 0 5.0172 0.2285 -3.4298 Cl 0 0 0 0 0 0 2.7450 0.2894 -1.7898 H 0 0 0 0 0 0 -1.5190 0.1689 -1.6850 H 0 0 0 0 0 0 0.0496 -0.4345 -2.2056 H 0 0 0 0 0 0 -0.3469 -2.1741 -0.6642 H 0 0 0 0 0 0 -1.4858 2.3942 -0.4823 H 0 0 0 0 0 0 0.1002 2.6976 1.6656 H 0 0 0 0 0 0 8.1847 0.4435 -0.5590 H 0 0 0 0 0 0 9.2036 0.5339 0.8916 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 31 1 0 0 0 23 32 1 0 0 0 M END > ZINC03939535 > 8_R_16_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_R_16_12_17_15 > 46.6544 > 3.99801e-05 > 1 > 8_R_16_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_R_16_12_17_15 > 8_R_16_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_R_16_12_17_15 > ZINC03939535-1807 $$$$ ZINC03939537 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 2.5909 0.9319 -0.1882 C 0 0 0 0 0 0 1.5047 1.7256 -0.1474 C 0 0 0 0 0 0 0.2782 1.2802 0.3906 N 0 0 0 0 0 0 0.1618 0.0219 0.9211 C 0 0 0 0 0 0 -0.8827 -0.3786 1.4425 O 0 0 0 0 0 0 1.4610 -0.8238 0.8139 C 0 0 0 0 0 0 2.5533 -0.3717 0.3012 N 0 0 0 0 0 0 1.3893 -2.2554 1.3559 C 0 0 0 0 0 0 0.4125 -2.8152 1.8431 O 0 0 0 0 0 0 2.5565 -2.8917 1.2399 N 0 0 0 0 0 0 -0.8781 2.2121 0.4141 C 0 0 1 0 0 0 -1.7841 1.6132 0.5231 H 0 0 0 0 0 0 -0.8515 3.1618 1.6278 C 0 0 0 0 0 0 -0.0332 4.4318 1.3512 C 0 0 1 0 0 0 1.0269 4.1799 1.3033 H 0 0 0 0 0 0 -0.4687 5.0896 0.0190 C 0 0 2 0 0 0 -1.5179 5.3866 0.0791 H 0 0 0 0 0 0 -0.2884 4.1293 -1.0179 O 0 0 0 0 0 0 -1.1209 2.9798 -0.9065 C 0 0 0 0 0 0 0.3960 6.3078 -0.3588 C 0 0 0 0 0 0 -0.2788 7.1063 -1.3150 O 0 0 0 0 0 0 -0.2197 5.3131 2.4410 O 0 0 0 0 0 0 3.5326 1.2704 -0.6003 H 0 0 0 0 0 0 1.5229 2.7364 -0.5209 H 0 0 0 0 0 0 3.3159 -2.3692 0.8229 H 0 0 0 0 0 0 2.6444 -3.8420 1.5565 H 0 0 0 0 0 0 -1.8803 3.4474 1.8512 H 0 0 0 0 0 0 -0.4832 2.6468 2.5163 H 0 0 0 0 0 0 -0.9549 2.3285 -1.7654 H 0 0 0 0 0 0 -2.1621 3.3016 -0.9651 H 0 0 0 0 0 0 0.5844 6.9300 0.5171 H 0 0 0 0 0 0 1.3677 5.9899 -0.7388 H 0 0 0 0 0 0 0.3127 7.7748 -1.6256 H 0 0 0 0 0 0 -1.1248 5.5886 2.4631 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 22 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC03939537 > 11_S_3_19_13_12 > 14_S_22_16_13_15 > 16_R_18_14_20_17 > 60.5725 > 0.000116215 > 1 > 11_S_3_19_13_12 > 14_S_22_16_13_15 > 16_R_18_14_20_17 > 11_S_3_19_13_12 > 14_S_22_16_13_15 > 16_R_18_14_20_17 > ZINC03939537-1808 $$$$ ZINC03943512 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.2243 1.9331 0.4385 C 0 0 0 0 0 0 0.0590 1.5506 0.6538 C 0 0 0 0 0 0 1.1555 2.4271 0.4642 N 0 0 0 0 0 0 2.0893 2.0845 0.6369 H 0 0 0 0 0 0 1.0230 3.7039 0.0475 C 0 0 0 0 0 0 1.9551 4.4811 -0.1262 O 0 0 0 0 0 0 -0.3772 4.0983 -0.1827 C 0 0 0 0 0 0 -1.4642 3.3125 -0.0093 C 0 0 0 0 0 0 -2.6522 4.0417 -0.3260 C 0 0 0 0 0 0 -2.2021 5.2863 -0.7307 C 0 0 0 0 0 0 -0.8175 5.3150 -0.6281 N 0 0 0 0 0 0 -0.1852 6.0746 -0.8603 H 0 0 0 0 0 0 -4.0755 3.5251 -0.2516 C 0 0 1 0 0 0 -4.1530 2.6947 -0.9562 H 0 0 0 0 0 0 -4.4812 3.0979 1.1643 C 0 0 1 0 0 0 -3.6983 2.5812 1.7217 H 0 0 0 0 0 0 -4.9420 4.3980 1.8315 C 0 0 1 0 0 0 -4.0841 4.9033 2.2813 H 0 0 0 0 0 0 -5.5106 5.2299 0.6602 C 0 0 1 0 0 0 -6.6015 5.1824 0.6547 H 0 0 0 0 0 0 -5.0710 6.7057 0.6452 C 0 0 0 0 0 0 -5.1878 7.1850 -0.6861 O 0 0 0 0 0 0 -5.9196 4.1186 2.8239 O 0 0 0 0 0 0 -5.6142 2.2582 1.0503 O 0 0 0 0 0 0 -2.0513 1.2495 0.5708 H 0 0 0 0 0 0 0.3419 0.5571 0.9736 H 0 0 0 0 0 0 -2.7140 6.1685 -1.0920 H 0 0 0 0 0 0 -5.6924 7.2946 1.3233 H 0 0 0 0 0 0 -4.0367 6.8276 0.9724 H 0 0 0 0 0 0 -5.1833 8.1386 -0.6770 H 0 0 0 0 0 0 -5.4957 3.9026 3.6474 H 0 0 0 0 0 0 -6.1271 2.3850 1.8464 H 0 0 0 0 0 0 -5.0656 4.5612 -0.5780 N 0 3 0 0 0 0 -5.8720 4.0878 -0.9553 H 0 0 0 0 0 0 -4.7382 5.2726 -1.2194 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 24 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 33 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 M CHG 1 33 1 M END > ZINC03943512 > 13_S_33_15_9_14 > 15_S_24_17_13_16 > 17_R_23_15_19_18 > 19_R_33_17_21_20 > 32.4809 > 0.000162823 > 1 > 13_S_33_15_9_14 > 15_S_24_17_13_16 > 17_R_23_15_19_18 > 19_R_33_17_21_20 > 13_S_33_15_9_14 > 15_S_24_17_13_16 > 17_R_23_15_19_18 > 19_R_33_17_21_20 > ZINC03943512-1809 $$$$ ZINC03943512 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.2065 2.0837 0.4736 C 0 0 0 0 0 0 0.1282 1.7212 0.7406 C 0 0 0 0 0 0 1.1679 2.5631 0.5791 N 0 0 0 0 0 0 2.7782 4.1896 0.1655 H 0 0 0 0 0 0 0.9296 3.7994 0.1234 C 0 0 0 0 0 0 1.9776 4.6439 -0.0524 O 0 0 0 0 0 0 -0.3702 4.2342 -0.1719 C 0 0 0 0 0 0 -1.4865 3.3805 0.0044 C 0 0 0 0 0 0 -2.6776 4.1211 -0.3576 C 0 0 0 0 0 0 -2.2383 5.3543 -0.7978 C 0 0 0 0 0 0 -0.8649 5.4209 -0.6573 N 0 0 0 0 0 0 -0.2719 6.2046 -0.9103 H 0 0 0 0 0 0 -4.0884 3.5884 -0.2998 C 0 0 1 0 0 0 -4.1795 2.7870 -1.0363 H 0 0 0 0 0 0 -4.4854 3.0843 1.0952 C 0 0 1 0 0 0 -3.7011 2.5530 1.6357 H 0 0 0 0 0 0 -4.9868 4.3328 1.8325 C 0 0 1 0 0 0 -4.1506 4.8206 2.3384 H 0 0 0 0 0 0 -5.5389 5.2329 0.7043 C 0 0 1 0 0 0 -6.6307 5.2224 0.7041 H 0 0 0 0 0 0 -5.0508 6.6931 0.7495 C 0 0 0 0 0 0 -5.1559 7.2355 -0.5592 O 0 0 0 0 0 0 -5.9850 3.9758 2.7790 O 0 0 0 0 0 0 -5.5939 2.2261 0.9215 O 0 0 0 0 0 0 -1.9775 1.3420 0.6133 H 0 0 0 0 0 0 0.3688 0.7287 1.0946 H 0 0 0 0 0 0 -2.7717 6.2078 -1.1984 H 0 0 0 0 0 0 -5.6499 7.2717 1.4559 H 0 0 0 0 0 0 -4.0118 6.7667 1.0763 H 0 0 0 0 0 0 -5.1651 8.1877 -0.5020 H 0 0 0 0 0 0 -5.5786 3.7175 3.5993 H 0 0 0 0 0 0 -6.1206 2.3001 1.7154 H 0 0 0 0 0 0 -5.1184 4.6070 -0.5643 N 0 3 0 0 0 0 -5.9258 4.1044 -0.9038 H 0 0 0 0 0 0 -4.8629 5.3418 -1.2114 H 0 0 0 0 0 0 1 25 1 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 2 26 1 0 0 0 2 3 2 0 0 0 3 5 1 0 0 0 4 6 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 24 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 33 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 M CHG 1 33 1 M END > ZINC03943512 > 13_S_33_15_9_14 > 15_S_24_17_13_16 > 17_R_23_15_19_18 > 19_R_33_17_21_20 > -26.4143 > 0.000126343 > 1 > 13_S_33_15_9_14 > 15_S_24_17_13_16 > 17_R_23_15_19_18 > 19_R_33_17_21_20 > 13_S_33_15_9_14 > 15_S_24_17_13_16 > 17_R_23_15_19_18 > 19_R_33_17_21_20 > ZINC03943512-1810 $$$$ ZINC03945084 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 6.7572 9.6931 -0.0252 C 0 0 0 0 0 0 5.5236 10.3937 -0.0341 O 0 0 0 0 0 0 4.3499 9.6677 -0.0304 C 0 0 0 0 0 0 4.2960 8.2524 -0.0180 C 0 0 0 0 0 0 3.0568 7.5768 -0.0149 C 0 0 0 0 0 0 1.8563 8.3236 -0.0243 C 0 0 0 0 0 0 1.8891 9.7377 -0.0366 C 0 0 0 0 0 0 3.1369 10.3897 -0.0395 C 0 0 0 0 0 0 3.1385 11.7519 -0.0515 O 0 0 0 0 0 0 0.7694 10.5457 -0.0463 O 0 0 0 0 0 0 -0.5059 9.9186 -0.0438 C 0 0 0 0 0 0 3.0430 6.1047 -0.0020 C 0 0 0 0 0 0 1.9443 5.4374 0.0013 N 0 0 0 0 0 0 2.0201 4.1132 0.0131 N 0 0 0 0 0 0 0.8870 3.3110 0.0175 C 0 0 0 0 0 0 1.1885 1.9457 0.0301 N 0 0 0 0 0 0 2.1380 1.6231 0.0350 H 0 0 0 0 0 0 0.2552 0.9752 0.0364 C 0 0 0 0 0 0 0.5351 -0.2225 0.0474 O 0 0 0 0 0 0 -1.1627 1.4874 0.0287 C 0 0 0 0 0 0 -1.4376 2.7394 0.0172 N 0 0 0 0 0 0 -0.3459 3.7426 0.0110 N 0 0 0 0 0 0 6.8616 9.0806 0.8712 H 0 0 0 0 0 0 6.8655 9.0650 -0.9103 H 0 0 0 0 0 0 7.5767 10.4118 -0.0297 H 0 0 0 0 0 0 5.2028 7.6685 -0.0108 H 0 0 0 0 0 0 0.9148 7.7947 -0.0218 H 0 0 0 0 0 0 2.2404 12.0508 -0.0562 H 0 0 0 0 0 0 -0.6468 9.2962 -0.9286 H 0 0 0 0 0 0 -0.6510 9.3118 0.8512 H 0 0 0 0 0 0 -1.2834 10.6824 -0.0524 H 0 0 0 0 0 0 4.0038 5.5873 0.0048 H 0 0 0 0 0 0 2.9375 3.6988 0.0189 H 0 0 0 0 0 0 -1.9768 0.7583 0.0332 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 M END > ZINC03945084 > 30.8254 > 7.26276e-05 > 1 > ZINC03945084-1811 $$$$ ZINC03945084 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 6.7402 9.7257 -0.0226 C 0 0 0 0 0 0 5.4986 10.4124 -0.0333 O 0 0 0 0 0 0 4.3331 9.6736 -0.0296 C 0 0 0 0 0 0 4.2944 8.2582 -0.0159 C 0 0 0 0 0 0 3.0630 7.5681 -0.0129 C 0 0 0 0 0 0 1.8541 8.3014 -0.0239 C 0 0 0 0 0 0 1.8720 9.7161 -0.0377 C 0 0 0 0 0 0 3.1125 10.3822 -0.0404 C 0 0 0 0 0 0 3.1004 11.7443 -0.0538 O 0 0 0 0 0 0 0.7445 10.5130 -0.0491 O 0 0 0 0 0 0 -0.5260 9.8779 -0.0468 C 0 0 0 0 0 0 3.0734 6.0959 0.0015 C 0 0 0 0 0 0 1.9925 5.3977 0.0050 N 0 0 0 0 0 0 2.1372 4.0751 0.0184 N 0 0 0 0 0 0 1.0907 3.1765 0.0240 C 0 0 0 0 0 0 1.3116 1.9014 0.0372 N 0 0 0 0 0 0 -0.2808 4.7243 0.0045 H 0 0 0 0 0 0 0.1946 1.0446 0.0421 C 0 0 0 0 0 0 0.2948 -0.1794 0.0544 O 0 0 0 0 0 0 -1.1812 1.6631 0.0318 C 0 0 0 0 0 0 -1.3135 2.9563 0.0187 N 0 0 0 0 0 0 -0.1978 3.7169 0.0147 N 0 0 0 0 0 0 6.8509 9.1153 0.8745 H 0 0 0 0 0 0 6.8565 9.0978 -0.9069 H 0 0 0 0 0 0 7.5516 10.4535 -0.0273 H 0 0 0 0 0 0 5.2084 7.6850 -0.0074 H 0 0 0 0 0 0 0.9185 7.7648 -0.0216 H 0 0 0 0 0 0 2.2017 12.0408 -0.0595 H 0 0 0 0 0 0 -0.6619 9.2543 -0.9315 H 0 0 0 0 0 0 -0.6675 9.2718 0.8491 H 0 0 0 0 0 0 -1.3080 10.6372 -0.0567 H 0 0 0 0 0 0 4.0467 5.6008 0.0094 H 0 0 0 0 0 0 3.0614 3.6643 0.0254 H 0 0 0 0 0 0 -2.0557 1.0124 0.0354 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 34 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 M END > ZINC03945084 > 23.4981 > 0.000143442 > 1 > ZINC03945084-1812 $$$$ ZINC03945084 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 6.7509 9.6459 -0.0229 C 0 0 0 0 0 0 5.5276 10.3646 -0.0323 O 0 0 0 0 0 0 4.3442 9.6544 -0.0292 C 0 0 0 0 0 0 4.2711 8.2401 -0.0170 C 0 0 0 0 0 0 3.0232 7.5809 -0.0145 C 0 0 0 0 0 0 1.8328 8.3434 -0.0243 C 0 0 0 0 0 0 1.8843 9.7569 -0.0364 C 0 0 0 0 0 0 3.1407 10.3924 -0.0387 C 0 0 0 0 0 0 3.1596 11.7546 -0.0505 O 0 0 0 0 0 0 0.7753 10.5796 -0.0465 O 0 0 0 0 0 0 -0.5075 9.9685 -0.0445 C 0 0 0 0 0 0 2.9907 6.1091 -0.0018 C 0 0 0 0 0 0 1.8853 5.4535 0.0010 N 0 0 0 0 0 0 1.9617 4.1261 0.0128 N 0 0 0 0 0 0 0.8905 3.2609 0.0175 C 0 0 0 0 0 0 1.2258 1.9727 0.0296 N 0 0 0 0 0 0 -0.3178 -0.7602 0.0494 H 0 0 0 0 0 0 0.1925 1.1092 0.0345 C 0 0 0 0 0 0 0.4623 -0.2289 0.0468 O 0 0 0 0 0 0 -1.1378 1.5808 0.0269 C 0 0 0 0 0 0 -1.3914 2.9098 0.0147 N 0 0 0 0 0 0 -0.3559 3.7645 0.0099 N 0 0 0 0 0 0 6.8457 9.0317 0.8735 H 0 0 0 0 0 0 6.8503 9.0161 -0.9079 H 0 0 0 0 0 0 7.5809 10.3522 -0.0269 H 0 0 0 0 0 0 5.1691 7.6423 -0.0095 H 0 0 0 0 0 0 0.8856 7.8252 -0.0222 H 0 0 0 0 0 0 2.2649 12.0630 -0.0555 H 0 0 0 0 0 0 -0.6557 9.3480 -0.9294 H 0 0 0 0 0 0 -0.6603 9.3634 0.8504 H 0 0 0 0 0 0 -1.2755 10.7419 -0.0532 H 0 0 0 0 0 0 3.9458 5.5805 0.0053 H 0 0 0 0 0 0 2.8463 3.6452 0.0193 H 0 0 0 0 0 0 -1.9862 0.9124 0.0305 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 34 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 M END > ZINC03945084 > 3.9333 > 4.5406e-05 > 1 > ZINC03945084-1813 $$$$ ZINC03945803 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.6754 -1.9556 0.8505 C 0 0 0 0 0 0 -3.0253 -2.3071 2.0823 N 0 0 0 0 0 0 -2.7429 -1.1771 2.8514 C 0 0 0 0 0 0 -2.2217 -0.1973 2.0401 C 0 0 0 0 0 0 -2.1453 -0.7254 0.7529 N 0 0 0 0 0 0 -1.6383 -0.0329 -0.4718 C 0 0 1 0 0 0 -2.3370 0.7904 -0.6301 H 0 0 0 0 0 0 -0.1776 0.3879 -0.2678 C 0 0 1 0 0 0 0.2543 -0.1088 0.6038 H 0 0 0 0 0 0 0.4821 -0.0971 -1.5507 C 0 0 1 0 0 0 1.5462 -0.3047 -1.4252 H 0 0 0 0 0 0 -0.3363 -1.3374 -1.9217 C 0 0 2 0 0 0 -0.2858 -1.5382 -2.9935 H 0 0 0 0 0 0 -1.6548 -0.9273 -1.5481 O 0 0 0 0 0 0 0.0952 -2.6021 -1.1459 C 0 0 0 0 0 0 -0.6106 -3.7255 -1.6326 O 0 0 0 0 0 0 0.3079 0.8858 -2.5624 O 0 0 0 0 0 0 -0.0221 1.7842 -0.1975 O 0 0 0 0 0 0 -1.8154 1.0687 2.3054 N 0 0 0 0 0 0 -2.4103 1.8993 3.1719 C 0 0 0 0 0 0 -2.3717 3.1076 3.0123 O 0 0 0 0 0 0 -3.1339 1.3764 4.1790 N 0 0 0 0 0 0 -2.8449 0.1556 4.8698 N 0 0 0 0 0 0 -2.8662 -1.0764 4.3340 C 0 0 0 0 0 0 -2.9519 -2.0624 5.0586 O 0 0 0 0 0 0 -2.7836 -2.6174 0.0024 H 0 0 0 0 0 0 1.1598 -2.7828 -1.3011 H 0 0 0 0 0 0 -0.0543 -2.5016 -0.0713 H 0 0 0 0 0 0 -0.3424 -4.4980 -1.1564 H 0 0 0 0 0 0 -0.5926 0.8089 -2.8563 H 0 0 0 0 0 0 0.2233 2.0330 -1.0888 H 0 0 0 0 0 0 -1.2802 1.5497 1.5879 H 0 0 0 0 0 0 -3.6483 2.0111 4.7712 H 0 0 0 0 0 0 -2.8814 0.2739 5.8698 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 24 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 23 24 1 0 0 0 23 34 1 0 0 0 24 25 2 0 0 0 M END > ZINC03945803 > 6_R_14_5_8_7 > 8_R_18_6_10_9 > 10_R_17_8_12_11 > 12_R_14_10_15_13 > 31.2419 > 0.000166322 > 1 > 6_R_14_5_8_7 > 8_R_18_6_10_9 > 10_R_17_8_12_11 > 12_R_14_10_15_13 > 6_R_14_5_8_7 > 8_R_18_6_10_9 > 10_R_17_8_12_11 > 12_R_14_10_15_13 > ZINC03945803-1814 $$$$ ZINC03945803 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.6105 -2.1205 1.4769 C 0 0 0 0 0 0 -2.7902 -0.9849 3.2791 C 0 0 0 0 0 0 -2.2240 -0.1763 2.3147 C 0 0 0 0 0 0 -2.0970 -0.9019 1.1511 N 0 0 0 0 0 0 -1.5951 -0.4961 -0.1939 C 0 0 1 0 0 0 -2.3508 0.1644 -0.6276 H 0 0 0 0 0 0 -0.2003 0.1101 -0.1084 C 0 0 1 0 0 0 0.4008 -0.4260 0.6284 H 0 0 0 0 0 0 0.2952 -0.1442 -1.5297 C 0 0 1 0 0 0 1.3807 -0.2559 -1.5629 H 0 0 0 0 0 0 -0.4533 -1.4304 -1.9566 C 0 0 2 0 0 0 -0.9455 -1.2875 -2.9205 H 0 0 0 0 0 0 -1.4332 -1.6506 -0.9387 O 0 0 0 0 0 0 0.4564 -2.6720 -2.0018 C 0 0 0 0 0 0 -0.2617 -3.7609 -2.5464 O 0 0 0 0 0 0 -0.0808 0.9680 -2.3422 O 0 0 0 0 0 0 -0.2255 1.5017 0.1114 O 0 0 0 0 0 0 -1.8042 1.1628 2.4769 N 0 0 0 0 0 0 -2.4100 2.1087 3.2080 C 0 0 0 0 0 0 -2.3437 3.2847 2.9064 O 0 0 0 0 0 0 -3.1773 1.7336 4.2451 N 0 0 0 0 0 0 -2.9190 0.6232 5.1075 N 0 0 0 0 0 0 -2.9644 -0.6617 4.7271 C 0 0 0 0 0 0 -3.1415 -1.5723 5.5272 O 0 0 0 0 0 0 -2.6589 -2.9228 0.7520 H 0 0 0 0 0 0 1.3190 -2.4800 -2.6419 H 0 0 0 0 0 0 0.8354 -2.9257 -1.0109 H 0 0 0 0 0 0 0.3322 -4.4785 -2.7172 H 0 0 0 0 0 0 0.1798 0.8021 -3.2397 H 0 0 0 0 0 0 -0.2325 1.8546 -0.7824 H 0 0 0 0 0 0 -1.2236 1.5435 1.7267 H 0 0 0 0 0 0 -3.6688 2.4732 4.7316 H 0 0 0 0 0 0 -2.9837 0.8804 6.0833 H 0 0 0 0 0 0 -3.0152 -2.2272 2.7409 N 0 3 0 0 0 0 -3.3762 -3.0392 3.2304 H 0 0 0 0 0 0 1 4 1 0 0 0 1 25 1 0 0 0 1 34 2 0 0 0 2 23 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 17 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 23 24 2 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03945803 > 5_R_13_4_7_6 > 7_R_17_5_9_8 > 9_R_16_7_11_10 > 11_R_13_9_14_12 > 44.2846 > 0.000135046 > 1 > 5_R_13_4_7_6 > 7_R_17_5_9_8 > 9_R_16_7_11_10 > 11_R_13_9_14_12 > 5_R_13_4_7_6 > 7_R_17_5_9_8 > 9_R_16_7_11_10 > 11_R_13_9_14_12 > ZINC03945803-1815 $$$$ ZINC03947557 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.9583 1.6843 -1.1281 C 0 0 0 0 0 0 -0.1160 1.1322 0.0340 C 0 0 1 0 0 0 -0.0492 0.0471 -0.0660 H 0 0 0 0 0 0 1.3209 1.7232 0.1056 C 0 0 1 0 0 0 1.2803 2.8025 0.2628 H 0 0 0 0 0 0 2.2295 1.0724 1.1917 C 0 0 1 0 0 0 2.3153 0.0035 0.9872 H 0 0 0 0 0 0 3.6391 1.6659 1.1886 C 0 0 0 0 0 0 4.0546 2.6444 2.1266 C 0 0 0 0 0 0 5.2969 3.1830 2.0990 N 0 0 0 0 0 0 6.1335 2.7363 1.1344 C 0 0 0 0 0 0 5.7166 1.7582 0.1925 C 0 0 0 0 0 0 4.4703 1.2258 0.2116 N 0 0 0 0 0 0 6.7103 1.3245 -0.8499 C 0 0 0 0 0 0 6.4444 0.4939 -1.7195 O 0 0 0 0 0 0 7.9161 1.9109 -0.7734 N 0 0 0 0 0 0 8.2457 2.8656 0.1899 C 0 0 0 0 0 0 7.4276 3.2806 1.1032 N 0 0 0 0 0 0 8.5825 1.6221 -1.4664 H 0 0 0 0 0 0 9.5348 3.3327 0.0774 N 0 0 0 0 0 0 1.6068 1.1889 2.4548 O 0 0 0 0 0 0 1.9045 1.4826 -1.1585 O 0 0 0 0 0 0 -0.8371 1.4167 1.2191 O 0 0 0 0 0 0 -0.5186 1.4213 -2.0911 H 0 0 0 0 0 0 -1.9674 1.2710 -1.1172 H 0 0 0 0 0 0 -1.0349 2.7711 -1.0922 H 0 0 0 0 0 0 3.3911 3.0063 2.8982 H 0 0 0 0 0 0 10.2219 3.0497 -0.6025 H 0 0 0 0 0 0 9.8834 4.0261 0.7247 H 0 0 0 0 0 0 0.6721 1.0450 2.3085 H 0 0 0 0 0 0 2.8499 1.4394 -1.0335 H 0 0 0 0 0 0 -1.1349 2.3158 1.1816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 16 1 0 0 0 14 15 2 0 0 0 16 19 1 0 0 0 16 17 1 0 0 0 17 20 1 0 0 0 17 18 2 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 M END > ZINC03947557 > 2_S_23_4_1_3 > 4_S_22_6_2_5 > 6_R_21_4_8_7 > 15.3806 > 0.000143526 > 1 > 2_S_23_4_1_3 > 4_S_22_6_2_5 > 6_R_21_4_8_7 > 2_S_23_4_1_3 > 4_S_22_6_2_5 > 6_R_21_4_8_7 > ZINC03947557-1816 $$$$ ZINC03947557 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.0470 1.8976 -1.0443 C 0 0 0 0 0 0 -0.0948 1.2039 -0.0563 C 0 0 1 0 0 0 0.0661 0.1761 -0.3869 H 0 0 0 0 0 0 1.2792 1.9159 0.0981 C 0 0 1 0 0 0 1.1340 2.9307 0.4731 H 0 0 0 0 0 0 2.2760 1.1511 1.0218 C 0 0 1 0 0 0 2.3501 0.1178 0.6782 H 0 0 0 0 0 0 3.6824 1.7481 1.0135 C 0 0 0 0 0 0 4.0000 2.8832 1.7892 C 0 0 0 0 0 0 5.2183 3.4537 1.7843 N 0 0 0 0 0 0 6.1593 2.8870 0.9958 C 0 0 0 0 0 0 5.8196 1.7307 0.2177 C 0 0 0 0 0 0 4.5923 1.1567 0.2142 N 0 0 0 0 0 0 6.8754 1.2246 -0.5587 C 0 0 0 0 0 0 6.6186 0.1198 -1.3153 O 0 0 0 0 0 0 8.1024 1.7466 -0.6018 N 0 0 0 0 0 0 8.2744 2.8170 0.1661 C 0 0 0 0 0 0 7.3916 3.4170 0.9564 N 0 0 0 0 0 0 5.7214 -0.1223 -1.1361 H 0 0 0 0 0 0 9.4844 3.3564 0.1417 N 0 0 0 0 0 0 1.7481 1.0959 2.3301 O 0 0 0 0 0 0 1.8231 2.0240 -1.2027 O 0 0 0 0 0 0 -0.7691 1.1538 1.1861 O 0 0 0 0 0 0 -0.6384 1.8964 -2.0556 H 0 0 0 0 0 0 -2.0103 1.3883 -1.0909 H 0 0 0 0 0 0 -1.2264 2.9376 -0.7701 H 0 0 0 0 0 0 3.2594 3.3424 2.4278 H 0 0 0 0 0 0 10.2105 2.9563 -0.4301 H 0 0 0 0 0 0 9.6951 4.1674 0.7001 H 0 0 0 0 0 0 0.8228 0.8721 2.2389 H 0 0 0 0 0 0 2.2102 1.1961 -1.4470 H 0 0 0 0 0 0 -1.2074 1.9833 1.3274 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 16 2 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 20 1 0 0 0 17 18 2 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 M END > ZINC03947557 > 2_S_23_4_1_3 > 4_S_22_6_2_5 > 6_R_21_4_8_7 > -42.4654 > 0.000177183 > 1 > 2_S_23_4_1_3 > 4_S_22_6_2_5 > 6_R_21_4_8_7 > 2_S_23_4_1_3 > 4_S_22_6_2_5 > 6_R_21_4_8_7 > ZINC03947557-1817 $$$$ ZINC03947557 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.9517 1.6649 -1.1321 C 0 0 0 0 0 0 -0.1129 1.1415 0.0459 C 0 0 1 0 0 0 -0.0570 0.0531 -0.0202 H 0 0 0 0 0 0 1.3306 1.7196 0.0988 C 0 0 1 0 0 0 1.3005 2.8030 0.2260 H 0 0 0 0 0 0 2.2319 1.0886 1.2034 C 0 0 1 0 0 0 2.3081 0.0139 1.0264 H 0 0 0 0 0 0 3.6483 1.6682 1.1980 C 0 0 0 0 0 0 4.0869 2.6217 2.1554 C 0 0 0 0 0 0 5.3428 3.1354 2.1425 N 0 0 0 0 0 0 6.1494 2.6753 1.1600 C 0 0 0 0 0 0 5.7293 1.7330 0.1949 C 0 0 0 0 0 0 4.4691 1.2277 0.2118 N 0 0 0 0 0 0 6.7369 1.3162 -0.8618 C 0 0 0 0 0 0 6.3982 0.5121 -1.7304 O 0 0 0 0 0 0 8.0228 1.8755 -0.8081 N 0 0 0 0 0 0 8.2993 2.7253 0.1263 C 0 0 0 0 0 0 7.4021 3.1343 1.0957 N 0 0 0 0 0 0 7.6168 3.7944 1.8243 H 0 0 0 0 0 0 9.5509 3.2823 0.1964 N 0 0 0 0 0 0 1.6065 1.2455 2.4606 O 0 0 0 0 0 0 1.9043 1.4391 -1.1614 O 0 0 0 0 0 0 -0.8292 1.4708 1.2223 O 0 0 0 0 0 0 -0.5170 1.3658 -2.0868 H 0 0 0 0 0 0 -1.9652 1.2630 -1.1067 H 0 0 0 0 0 0 -1.0161 2.7530 -1.1321 H 0 0 0 0 0 0 3.4319 2.9797 2.9362 H 0 0 0 0 0 0 10.2546 3.0249 -0.4821 H 0 0 0 0 0 0 9.8859 3.9468 0.8746 H 0 0 0 0 0 0 0.6695 1.1127 2.3122 H 0 0 0 0 0 0 2.8490 1.3622 -1.0476 H 0 0 0 0 0 0 -1.1649 2.3527 1.1321 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 16 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 17 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 M END > ZINC03947557 > 2_S_23_4_1_3 > 4_S_22_6_2_5 > 6_R_21_4_8_7 > 1.25332 > 9.72526e-05 > 1 > 2_S_23_4_1_3 > 4_S_22_6_2_5 > 6_R_21_4_8_7 > 2_S_23_4_1_3 > 4_S_22_6_2_5 > 6_R_21_4_8_7 > ZINC03947557-1818 $$$$ ZINC03949849 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.5709 4.8107 0.8757 C 0 0 0 0 0 0 -1.5450 3.3629 0.3747 C 0 0 1 0 0 0 -2.5576 2.9592 0.4269 H 0 0 0 0 0 0 -1.0014 3.2451 -1.0594 C 0 0 1 0 0 0 -0.0285 3.7350 -1.1278 H 0 0 0 0 0 0 -0.8856 1.7679 -1.4396 C 0 0 2 0 0 0 -1.8775 1.3205 -1.5245 H 0 0 0 0 0 0 -0.0478 0.9960 -0.4055 C 0 0 2 0 0 0 -0.0884 -0.0754 -0.6124 H 0 0 0 0 0 0 -0.5792 1.2429 1.0286 C 0 0 1 0 0 0 0.1424 0.8471 1.7468 H 0 0 0 0 0 0 -0.6883 2.6229 1.2489 O 0 0 0 0 0 0 -1.8207 0.5235 1.2647 N 0 0 0 0 0 0 -2.4142 0.4109 2.4700 C 0 0 0 0 0 0 -1.8484 0.9458 3.6531 C 0 0 0 0 0 0 -2.5120 0.8031 4.8882 C 0 0 0 0 0 0 -3.7448 0.1272 4.9424 C 0 0 0 0 0 0 -4.3161 -0.4111 3.7753 C 0 0 0 0 0 0 -3.6516 -0.2657 2.5412 C 0 0 0 0 0 0 -4.5923 -0.0800 6.5063 S 0 0 0 0 0 0 -3.6802 0.3040 7.5912 O 0 0 0 0 0 0 -5.9457 0.4794 6.4073 O 0 0 0 0 0 0 -4.7687 -1.7662 6.6165 N 0 0 0 0 0 0 1.3051 1.3901 -0.5139 O 0 0 0 0 0 0 -0.2109 1.6770 -2.6780 O 0 0 0 0 0 0 -1.8727 3.8188 -2.0060 O 0 0 0 0 0 0 -0.5749 5.2529 0.8635 H 0 0 0 0 0 0 -2.2179 5.4266 0.2503 H 0 0 0 0 0 0 -1.9488 4.8615 1.8967 H 0 0 0 0 0 0 -2.4028 0.3496 0.4581 H 0 0 0 0 0 0 -0.9114 1.4824 3.6347 H 0 0 0 0 0 0 -2.0840 1.2141 5.7909 H 0 0 0 0 0 0 -5.2626 -0.9282 3.8391 H 0 0 0 0 0 0 -4.1042 -0.6835 1.6537 H 0 0 0 0 0 0 -3.8700 -2.1692 6.8714 H 0 0 0 0 0 0 -5.4632 -1.9621 7.3341 H 0 0 0 0 0 0 1.4092 2.1552 0.0380 H 0 0 0 0 0 0 0.7065 1.5770 -2.4351 H 0 0 0 0 0 0 -1.5900 3.4667 -2.8429 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 M END > ZINC03949849 > 2_S_12_4_1_3 > 4_S_26_6_2_5 > 6_R_25_8_4_7 > 8_R_24_10_6_9 > 10_R_12_13_8_11 > -17.7697 > 5.20867e-05 > 1 > 2_S_12_4_1_3 > 4_S_26_6_2_5 > 6_R_25_8_4_7 > 8_R_24_10_6_9 > 10_R_12_13_8_11 > 2_S_12_4_1_3 > 4_S_26_6_2_5 > 6_R_25_8_4_7 > 8_R_24_10_6_9 > 10_R_12_13_8_11 > ZINC03949849-1819 $$$$ ZINC03951217 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -3.1394 -3.3071 1.2003 C 0 0 0 0 0 0 -2.9633 -1.8525 0.7899 C 0 0 0 0 0 0 -1.6942 -1.4096 0.3605 C 0 0 0 0 0 0 -1.4748 -0.0665 -0.0218 C 0 0 0 0 0 0 -2.5633 0.8445 -0.0102 C 0 0 0 0 0 0 -3.8275 0.4026 0.4369 C 0 0 0 0 0 0 -4.0393 -0.9316 0.8375 C 0 0 0 0 0 0 -5.4131 -1.3360 1.2807 C 0 0 0 0 0 0 -5.6279 -1.4566 2.4899 O 0 0 0 0 0 0 -6.2905 -1.5518 0.2258 N 0 0 0 0 0 0 -7.5175 -1.8999 0.4211 C 0 0 0 0 0 0 -8.1600 -2.1195 1.6157 N 0 0 0 0 0 0 -8.3238 -2.0870 -0.6688 N 0 0 0 0 0 0 -2.4678 2.5721 -0.5197 S 0 0 0 0 0 0 -1.5348 2.7132 -1.6428 O 0 0 0 0 0 0 -3.8470 3.0424 -0.7135 O 0 0 0 0 0 0 -1.8354 3.5036 0.9193 C 0 0 0 0 0 0 0.2112 0.3498 -0.5103 S 0 0 0 0 0 0 1.0798 -0.7365 -0.0345 O 0 0 0 0 0 0 0.5329 1.7169 -0.0869 O 0 0 0 0 0 0 0.2650 0.2479 -2.3340 C 0 0 0 0 0 0 -3.4541 -3.3743 2.2427 H 0 0 0 0 0 0 -3.8952 -3.7918 0.5810 H 0 0 0 0 0 0 -2.2115 -3.8704 1.0964 H 0 0 0 0 0 0 -0.8688 -2.1068 0.3376 H 0 0 0 0 0 0 -4.6617 1.0896 0.4594 H 0 0 0 0 0 0 -7.6384 -2.0023 2.4812 H 0 0 0 0 0 0 -9.1202 -2.3829 1.7563 H 0 0 0 0 0 0 -7.9681 -1.9390 -1.6013 H 0 0 0 0 0 0 -9.2969 -2.3410 -0.6501 H 0 0 0 0 0 0 -0.8396 3.1648 1.1894 H 0 0 0 0 0 0 -1.7914 4.5548 0.6444 H 0 0 0 0 0 0 -2.5161 3.3695 1.7563 H 0 0 0 0 0 0 -0.0004 -0.7601 -2.6415 H 0 0 0 0 0 0 1.2801 0.4753 -2.6511 H 0 0 0 0 0 0 -0.4157 0.9668 -2.7800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03951217 > -119.204 > 5.36217e-05 > 1 > ZINC03951217-1820 $$$$ ZINC03954369 3D Structure written by MMmdl. 30 33 0 0 1 0 999 V2000 2.0663 1.0756 -0.6149 C 0 0 0 0 0 0 0.8529 1.6398 -0.5974 N 0 0 0 0 0 0 -0.2171 0.8958 -0.2479 C 0 0 0 0 0 0 -0.0261 -0.4650 0.0902 C 0 0 0 0 0 0 1.3141 -0.9257 0.0201 C 0 0 0 0 0 0 2.4069 -0.1848 -0.3228 N 0 0 0 0 0 0 1.2719 -2.2546 0.3727 N 0 0 0 0 0 0 -0.0533 -2.5051 0.6620 C 0 0 0 0 0 0 -0.8661 -1.4926 0.4991 N 0 0 0 0 0 0 2.4577 -3.1496 0.4470 C 0 0 2 0 0 0 3.1107 -2.6958 1.1945 H 0 0 0 0 0 0 3.0733 -3.2757 -0.9227 C 0 0 1 0 0 0 3.9688 -2.7114 -1.1747 H 0 0 0 0 0 0 2.8882 -4.6615 -1.3600 C 0 0 2 0 0 0 3.6472 -5.1744 -1.9470 H 0 0 0 0 0 0 2.2026 -3.5904 -2.0258 O 0 0 0 0 0 0 2.1580 -5.3871 -0.2622 C 0 0 1 0 0 0 2.7901 -6.2092 0.0759 H 0 0 0 0 0 0 2.0324 -4.4418 0.8169 O 0 0 0 0 0 0 0.7857 -5.9276 -0.7020 C 0 0 0 0 0 0 0.2128 -6.8465 0.2865 N 0 0 0 0 0 0 -0.1675 -6.3558 1.3574 N 0 3 0 0 0 0 -0.6314 -5.8851 2.2831 N 0 5 0 0 0 0 -1.4151 1.4854 -0.2320 N 0 0 0 0 0 0 2.8783 1.7284 -0.9044 H 0 0 0 0 0 0 -0.4061 -3.4669 1.0017 H 0 0 0 0 0 0 0.1062 -5.1011 -0.9187 H 0 0 0 0 0 0 0.9082 -6.4577 -1.6471 H 0 0 0 0 0 0 -2.2146 0.9274 0.0293 H 0 0 0 0 0 0 -1.4975 2.4558 -0.4849 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 21 22 2 0 0 0 22 23 2 0 0 0 24 29 1 0 0 0 24 30 1 0 0 0 M CHG 2 22 1 23 -1 M END > ZINC03954369 > 10_S_19_7_12_11 > 12_R_16_10_14_13 > 14_R_16_12_17_15 > 17_S_19_14_20_18 > 10.5443 > 8.38972e-05 > 1 > 10_S_19_7_12_11 > 12_R_16_10_14_13 > 14_R_16_12_17_15 > 17_S_19_14_20_18 > 10_S_19_7_12_11 > 12_R_16_10_14_13 > 14_R_16_12_17_15 > 17_S_19_14_20_18 > ZINC03954369-1821 $$$$ ZINC03954395 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.0274 3.1322 8.2239 H 0 0 0 0 0 0 4.7638 2.6533 6.3088 C 0 0 0 0 0 0 4.3296 2.3769 4.9622 C 0 0 0 0 0 0 5.3470 2.1261 4.0353 C 0 0 0 0 0 0 6.7065 2.1236 4.3772 N 0 0 0 0 0 0 7.1059 2.3679 5.5960 C 0 0 0 0 0 0 6.0955 2.6299 6.5316 N 0 0 0 0 0 0 6.4401 2.8183 7.4599 H 0 0 0 0 0 0 4.8370 1.9196 2.8529 N 0 0 0 0 0 0 3.4907 2.0314 3.0970 N 0 0 1 0 0 0 3.1573 2.3292 4.3927 N 0 0 0 0 0 0 2.4615 1.9998 2.0043 C 0 0 2 0 0 0 1.5036 1.9128 2.5195 H 0 0 0 0 0 0 2.6929 0.8838 0.9591 C 0 0 1 0 0 0 1.7113 0.5633 0.6035 H 0 0 0 0 0 0 3.4373 1.6335 -0.1269 C 0 0 2 0 0 0 4.5013 1.7205 0.1007 H 0 0 0 0 0 0 2.7625 3.0071 -0.0674 C 0 0 1 0 0 0 1.7830 2.9582 -0.5482 H 0 0 0 0 0 0 2.5807 3.2169 1.3327 O 0 0 0 0 0 0 3.6115 4.1396 -0.6648 C 0 0 0 0 0 0 2.8366 5.3196 -0.7630 O 0 0 0 0 0 0 3.2456 0.9576 -1.3488 O 0 0 0 0 0 0 3.4521 -0.2408 1.3778 O 0 0 0 0 0 0 8.1441 2.3835 5.9336 H 0 0 0 0 0 0 4.5075 4.3193 -0.0697 H 0 0 0 0 0 0 3.9365 3.8592 -1.6682 H 0 0 0 0 0 0 3.3136 5.9626 -1.2664 H 0 0 0 0 0 0 3.4096 0.0358 -1.1951 H 0 0 0 0 0 0 4.3196 0.0607 1.6197 H 0 0 0 0 0 0 3.8424 2.9191 7.2545 N 0 3 0 0 0 0 2.8765 2.9131 6.9347 H 0 0 0 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 31 2 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 9 2 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 23 29 1 0 0 0 24 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC03954395 > 12_S_20_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 76.864 > 0.000141636 > 1 > 10_R_9_11_12 > 12_S_20_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 10_R_9_11_12 > 12_S_20_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC03954395-1822 $$$$ ZINC03954446 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -0.9226 -1.1937 6.8261 H 0 0 0 0 0 0 0.7412 -0.2561 6.0098 C 0 0 0 0 0 0 1.3274 0.2046 4.7581 C 0 0 0 0 0 0 0.9732 0.2183 3.4323 C 0 0 0 0 0 0 2.0539 0.8276 2.7666 N 0 0 0 0 0 0 3.0298 1.1780 3.6912 C 0 0 0 0 0 0 2.5540 0.7837 4.8968 C 0 0 0 0 0 0 3.2899 0.9898 6.0385 C 0 0 0 0 0 0 4.4870 1.5871 5.9197 N 0 0 0 0 0 0 4.8870 1.9485 4.6890 C 0 0 0 0 0 0 4.2130 1.7803 3.5419 N 0 0 0 0 0 0 2.7429 0.5709 7.2084 N 0 0 0 0 0 0 1.4388 -0.0749 7.1825 N 0 0 0 0 0 0 3.3773 0.6620 8.5169 C 0 0 0 0 0 0 2.1571 1.0723 1.2989 C 0 0 2 0 0 0 3.1556 0.7210 1.0293 H 0 0 0 0 0 0 1.9110 2.5613 1.0044 C 0 0 2 0 0 0 2.0206 3.1694 1.9044 H 0 0 0 0 0 0 0.4900 2.5689 0.4589 C 0 0 1 0 0 0 0.3300 3.3555 -0.2806 H 0 0 0 0 0 0 0.3198 1.1634 -0.1378 C 0 0 2 0 0 0 -0.7237 0.8470 -0.0950 H 0 0 0 0 0 0 1.1352 0.3349 0.6892 O 0 0 0 0 0 0 0.8338 1.0462 -1.5883 C 0 0 0 0 0 0 0.2806 -0.1077 -2.1909 O 0 0 0 0 0 0 -0.4436 2.7660 1.5095 O 0 0 0 0 0 0 2.8110 3.0505 0.0331 O 0 0 0 0 0 0 0.1018 -0.1246 2.8900 H 0 0 0 0 0 0 5.8520 2.4289 4.6163 H 0 0 0 0 0 0 1.0569 -0.3923 8.0613 H 0 0 0 0 0 0 2.6508 0.6766 9.3296 H 0 0 0 0 0 0 4.0558 -0.1786 8.6693 H 0 0 0 0 0 0 3.9692 1.5768 8.5874 H 0 0 0 0 0 0 0.5206 1.9098 -2.1762 H 0 0 0 0 0 0 1.9237 1.0113 -1.6262 H 0 0 0 0 0 0 0.6916 -0.2424 -3.0329 H 0 0 0 0 0 0 -1.3076 2.8136 1.1246 H 0 0 0 0 0 0 2.8376 3.9950 0.0930 H 0 0 0 0 0 0 -0.4586 -0.8490 5.9979 N 0 3 0 0 0 0 -0.9303 -0.9621 5.1102 H 0 0 0 0 0 0 1 39 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 2 39 2 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 27 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC03954446 > 15_S_23_5_17_16 > 17_S_27_15_19_18 > 19_R_26_17_21_20 > 21_R_23_19_24_22 > -8.39732 > 8.20752e-05 > 1 > 15_S_23_5_17_16 > 17_S_27_15_19_18 > 19_R_26_17_21_20 > 21_R_23_19_24_22 > 15_S_23_5_17_16 > 17_S_27_15_19_18 > 19_R_26_17_21_20 > 21_R_23_19_24_22 > ZINC03954446-1823 $$$$ ZINC03960903 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.6193 0.4445 1.0863 C 0 0 0 0 0 0 3.5233 1.5199 1.1570 C 0 0 0 0 0 0 3.6242 2.4235 0.0830 C 0 0 0 0 0 0 2.8206 2.2639 -1.0629 C 0 0 0 0 0 0 1.9029 1.1843 -1.1404 C 0 0 0 0 0 0 1.8180 0.2758 -0.0591 C 0 0 0 0 0 0 1.0775 0.9752 -2.3490 C 0 0 0 0 0 0 -0.1999 0.7955 -2.3787 N 0 0 0 0 0 0 -0.9229 0.8902 -1.2235 N 0 0 0 0 0 0 -2.2397 0.6860 -1.0885 C 0 0 0 0 0 0 -2.7929 0.7558 0.0015 O 0 0 0 0 0 0 -2.8621 0.3829 -2.2312 N 0 0 0 0 0 0 -4.2931 0.2716 -2.3470 C 0 0 2 0 0 0 -4.6910 -0.1576 -1.4214 H 0 0 0 0 0 0 -4.6151 -0.6140 -3.5703 C 0 0 2 0 0 0 -4.1357 -0.1891 -4.4543 H 0 0 0 0 0 0 -6.1468 -0.6429 -3.7521 C 0 0 1 0 0 0 -6.6151 -1.1691 -2.9180 H 0 0 0 0 0 0 -6.6860 0.7897 -3.8470 C 0 0 2 0 0 0 -6.2970 1.2758 -4.7443 H 0 0 0 0 0 0 -6.2346 1.5890 -2.6132 C 0 0 0 0 0 0 -4.8127 1.5546 -2.5415 O 0 0 0 0 0 0 -8.0997 0.7291 -3.9335 O 0 0 0 0 0 0 -6.5188 -1.2600 -4.9683 O 0 0 0 0 0 0 -4.1339 -1.9229 -3.3415 O 0 0 0 0 0 0 2.9494 3.1828 -2.0680 O 0 0 0 0 0 0 2.5457 -0.2551 1.9072 H 0 0 0 0 0 0 4.1425 1.6519 2.0328 H 0 0 0 0 0 0 4.3199 3.2485 0.1398 H 0 0 0 0 0 0 1.1429 -0.5672 -0.1092 H 0 0 0 0 0 0 1.6067 0.9817 -3.3027 H 0 0 0 0 0 0 -0.4090 1.1333 -0.3883 H 0 0 0 0 0 0 -2.3083 0.4060 -3.0720 H 0 0 0 0 0 0 -6.6685 1.1864 -1.6959 H 0 0 0 0 0 0 -6.5573 2.6274 -2.6916 H 0 0 0 0 0 0 -8.4319 1.6093 -4.0350 H 0 0 0 0 0 0 -7.4470 -1.0826 -5.0536 H 0 0 0 0 0 0 -3.2371 -1.8496 -3.0545 H 0 0 0 0 0 0 2.2663 3.1463 -2.7201 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 M END > ZINC03960903 > 13_S_22_12_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_S_23_17_21_20 > 0.985549 > 0.000107009 > 1 > 13_S_22_12_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_S_23_17_21_20 > 13_S_22_12_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_S_23_17_21_20 > ZINC03960903-1824 $$$$ ZINC03963235 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.9771 0.1497 -4.4597 C 0 0 0 0 0 0 0.9966 1.2757 -4.7521 C 0 0 0 0 0 0 0.9572 1.7939 -5.8639 O 0 0 0 0 0 0 0.2043 1.6609 -3.7494 N 0 0 0 0 0 0 -0.7725 2.7407 -3.8521 C 0 0 0 0 0 0 -1.6036 2.8715 -2.5817 C 0 0 0 0 0 0 -3.0060 2.7255 -2.6517 C 0 0 0 0 0 0 -3.8047 2.7551 -1.4836 C 0 0 0 0 0 0 -3.1746 2.9029 -0.2263 C 0 0 0 0 0 0 -1.7764 3.0443 -0.1429 C 0 0 0 0 0 0 -0.9951 3.0828 -1.3233 C 0 0 0 0 0 0 0.3327 3.2788 -1.2136 N 0 0 0 0 0 0 1.0628 3.0009 0.0194 C 0 0 1 0 0 0 1.7647 3.8242 0.1618 H 0 0 0 0 0 0 0.1827 3.0027 1.2916 C 0 0 0 0 0 0 0.6869 2.9056 2.4047 O 0 0 0 0 0 0 -1.1454 3.0979 1.1281 N 0 0 0 0 0 0 1.8909 1.7074 -0.1649 C 0 0 0 0 0 0 1.1078 0.6529 -0.7148 O 0 0 0 0 0 0 -5.2715 2.6043 -1.5714 N 0 3 0 0 0 0 -5.9156 2.6123 -0.5274 O 0 0 0 0 0 0 -5.7747 2.4774 -2.6824 O 0 5 0 0 0 0 1.4549 -0.8063 -4.4284 H 0 0 0 0 0 0 2.7392 0.0983 -5.2376 H 0 0 0 0 0 0 2.4753 0.3068 -3.5026 H 0 0 0 0 0 0 0.3152 1.2041 -2.8497 H 0 0 0 0 0 0 -1.4190 2.5630 -4.7136 H 0 0 0 0 0 0 -0.2556 3.6834 -4.0402 H 0 0 0 0 0 0 -3.4776 2.5732 -3.6125 H 0 0 0 0 0 0 -3.7706 2.8888 0.6747 H 0 0 0 0 0 0 0.8703 3.1508 -2.0584 H 0 0 0 0 0 0 -1.7118 3.1142 1.9601 H 0 0 0 0 0 0 2.3298 1.3862 0.7820 H 0 0 0 0 0 0 2.7265 1.8989 -0.8395 H 0 0 0 0 0 0 0.4830 0.3808 -0.0574 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC03963235 > 13_R_12_15_18_14 > -4.62532 > 6.38202e-05 > 1 > 13_R_12_15_18_14 > 13_R_12_15_18_14 > ZINC03963235-1825 $$$$ ZINC03963237 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.2242 3.3831 0.2644 C 0 0 0 0 0 0 1.0132 1.9425 0.2157 N 0 0 0 0 0 0 -0.1827 1.3929 -0.0056 C 0 0 0 0 0 0 -1.2060 2.0427 -0.1853 O 0 0 0 0 0 0 -0.1541 0.0600 -0.0057 N 0 0 0 0 0 0 -1.3421 -0.7554 -0.2144 C 0 0 0 0 0 0 -1.0339 -2.2438 -0.1283 C 0 0 0 0 0 0 -1.0389 -3.0111 -1.3131 C 0 0 0 0 0 0 -0.7581 -4.3972 -1.2907 C 0 0 0 0 0 0 -0.4661 -5.0154 -0.0539 C 0 0 0 0 0 0 -0.4531 -4.2624 1.1357 C 0 0 0 0 0 0 -0.7362 -2.8735 1.1042 C 0 0 0 0 0 0 -0.7074 -2.1777 2.2586 N 0 0 0 0 0 0 -0.4269 -2.7739 3.5647 C 0 0 0 0 0 0 -0.1175 -4.2797 3.5461 C 0 0 0 0 0 0 0.1542 -4.8747 4.5821 O 0 0 0 0 0 0 -0.1518 -4.9074 2.3635 N 0 0 0 0 0 0 -0.7671 -5.1874 -2.5388 N 0 3 0 0 0 0 -1.0158 -4.6060 -3.5896 O 0 0 0 0 0 0 -0.5213 -6.3868 -2.4645 O 0 5 0 0 0 0 2.2725 3.6109 0.4563 H 0 0 0 0 0 0 0.9390 3.8461 -0.6818 H 0 0 0 0 0 0 0.6235 3.8337 1.0563 H 0 0 0 0 0 0 1.8164 1.3530 0.3575 H 0 0 0 0 0 0 0.7119 -0.4242 0.1607 H 0 0 0 0 0 0 -2.1013 -0.4988 0.5272 H 0 0 0 0 0 0 -1.7768 -0.5134 -1.1862 H 0 0 0 0 0 0 -1.2620 -2.5311 -2.2557 H 0 0 0 0 0 0 -0.2501 -6.0736 -0.0242 H 0 0 0 0 0 0 -0.9714 -1.2032 2.2456 H 0 0 0 0 0 0 -1.2830 -2.6094 4.2198 H 0 0 0 0 0 0 0.4192 -2.2557 4.0171 H 0 0 0 0 0 0 0.0485 -5.8936 2.3663 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03963237 > -23.6412 > 9.81961e-05 > 1 > ZINC03963237-1826 $$$$ ZINC03967035 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.4653 3.4626 -1.0168 C 0 0 0 0 0 0 1.5329 2.9596 0.0672 C 0 0 0 0 0 0 1.8898 1.9702 0.7820 N 0 0 0 0 0 0 0.8751 1.6366 1.7261 O 0 0 0 0 0 0 0.1963 3.7188 0.1766 C 0 0 0 0 0 0 0.0191 4.7175 1.3680 C 0 0 2 0 0 0 -1.2219 5.5714 1.0767 C 0 0 0 0 0 0 -1.1411 6.9751 0.8106 C 0 0 0 0 0 0 -2.3824 7.4010 0.5796 N 0 3 0 0 0 0 -3.2725 6.3579 0.6860 O 0 0 0 0 0 0 -2.5156 5.2064 1.0074 N 0 0 0 0 0 0 -2.6870 8.6125 0.2842 O 0 5 0 0 0 0 0.1821 7.7100 0.8257 C 0 0 0 0 0 0 1.3791 6.7766 0.6314 C 0 0 0 0 0 0 1.2922 5.5785 1.5777 C 0 0 0 0 0 0 2.1641 5.2611 2.4564 N 0 0 0 0 0 0 3.2592 6.1807 2.4610 O 0 0 0 0 0 0 -0.2490 3.9386 2.5220 O 0 0 0 0 0 0 1.9327 3.5949 -1.9585 H 0 0 0 0 0 0 2.9129 4.4119 -0.7241 H 0 0 0 0 0 0 3.2736 2.7504 -1.1884 H 0 0 0 0 0 0 1.1767 0.7990 2.0572 H 0 0 0 0 0 0 0.0677 4.2763 -0.7515 H 0 0 0 0 0 0 -0.6218 2.9967 0.1714 H 0 0 0 0 0 0 0.1650 8.4785 0.0521 H 0 0 0 0 0 0 0.2620 8.2320 1.7802 H 0 0 0 0 0 0 1.3837 6.4018 -0.3917 H 0 0 0 0 0 0 2.3019 7.3442 0.7391 H 0 0 0 0 0 0 3.7840 5.8658 3.1858 H 0 0 0 0 0 0 0.4057 3.2458 2.5389 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 24 1 0 0 0 6 15 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M CHG 2 9 1 12 -1 M END > ZINC03967035 > 6_R_18_7_15_5 > 16.4831 > 9.60852e-05 > 1 > 6_R_18_7_15_5 > 6_R_18_7_15_5 > ZINC03967035-1827 $$$$ ZINC03967043 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 6.4521 3.0130 0.1455 C 0 0 0 0 0 0 6.0752 1.5646 0.0204 C 0 0 0 0 0 0 6.8968 0.5741 -0.0378 N 0 0 0 0 0 0 6.1652 -0.5636 -0.1468 N 0 0 0 0 0 0 4.8495 -0.3592 -0.1640 C 0 0 0 0 0 0 3.9513 -1.1991 -0.2547 O 0 0 0 0 0 0 4.7153 1.0993 -0.0511 C 0 0 0 0 0 0 3.6607 1.8522 -0.0180 N 0 0 0 0 0 0 2.4537 1.2876 -0.0909 N 0 0 0 0 0 0 1.2833 1.9520 -0.0581 C 0 0 0 0 0 0 0.0841 1.2114 -0.1296 C 0 0 0 0 0 0 -1.1618 1.8697 -0.0997 C 0 0 0 0 0 0 -1.2069 3.2722 0.0057 C 0 0 0 0 0 0 -0.0187 4.0236 0.0736 C 0 0 0 0 0 0 1.2258 3.3626 0.0436 C 0 0 0 0 0 0 -2.7954 4.0990 0.0191 S 0 0 0 0 0 0 -3.5873 3.6205 1.1587 O 0 0 0 0 0 0 -2.5825 5.5326 -0.2181 O 0 0 0 0 0 0 -3.5452 3.4982 -1.3823 N 0 0 0 0 0 0 6.0308 3.4436 1.0541 H 0 0 0 0 0 0 7.5346 3.1346 0.1839 H 0 0 0 0 0 0 6.0774 3.5835 -0.7044 H 0 0 0 0 0 0 6.6251 -1.4609 -0.2062 H 0 0 0 0 0 0 2.4026 0.2703 -0.1667 H 0 0 0 0 0 0 0.1089 0.1339 -0.2073 H 0 0 0 0 0 0 -2.0852 1.3115 -0.1536 H 0 0 0 0 0 0 -0.0665 5.1000 0.1503 H 0 0 0 0 0 0 2.1321 3.9474 0.0990 H 0 0 0 0 0 0 -3.1289 3.9524 -2.1919 H 0 0 0 0 0 0 -4.5382 3.7125 -1.3234 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC03967043 > 30.0833 > 4.82943e-05 > 1 > ZINC03967043-1828 $$$$ ZINC03968800 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -2.9434 -0.3405 1.2328 C 0 0 0 0 0 0 -1.7754 0.2617 0.6953 O 0 0 0 0 0 0 -0.7341 -0.5561 0.3046 C 0 0 0 0 0 0 -0.7562 -1.9690 0.4166 C 0 0 0 0 0 0 0.3382 -2.7552 0.0002 C 0 0 0 0 0 0 1.4733 -2.1072 -0.5329 C 0 0 0 0 0 0 1.5081 -0.7061 -0.6496 C 0 0 0 0 0 0 0.4073 0.0790 -0.2316 C 0 0 0 0 0 0 0.3706 1.4538 -0.3152 O 0 0 0 0 0 0 1.5045 2.1391 -0.8431 C 0 0 0 0 0 0 1.2244 3.6431 -0.8261 C 0 0 0 0 0 0 2.0487 4.4490 -1.2405 O 0 0 0 0 0 0 0.0515 4.0373 -0.3440 N 0 0 0 0 0 0 0.2491 -4.2176 0.1782 C 0 0 0 0 0 0 1.2470 -5.1037 0.3992 C 0 0 0 0 0 0 2.6123 -4.7141 0.5480 C 0 0 0 0 0 0 3.7370 -4.4610 0.6661 N 0 0 0 0 0 0 0.9239 -6.5275 0.5123 C 0 0 0 0 0 0 -0.2026 -7.0053 0.4253 O 0 0 0 0 0 0 1.9511 -7.3493 0.7270 N 0 0 0 0 0 0 -3.6652 0.4368 1.4835 H 0 0 0 0 0 0 -3.4164 -1.0081 0.5114 H 0 0 0 0 0 0 -2.7229 -0.8918 2.1479 H 0 0 0 0 0 0 -1.6146 -2.4750 0.8304 H 0 0 0 0 0 0 2.3279 -2.6646 -0.8843 H 0 0 0 0 0 0 2.3959 -0.2577 -1.0680 H 0 0 0 0 0 0 2.3932 1.9415 -0.2420 H 0 0 0 0 0 0 1.7010 1.8312 -1.8712 H 0 0 0 0 0 0 -0.5796 3.3162 -0.0205 H 0 0 0 0 0 0 -0.1728 5.0170 -0.3145 H 0 0 0 0 0 0 -0.7566 -4.6087 0.0964 H 0 0 0 0 0 0 2.9037 -7.0240 0.8108 H 0 0 0 0 0 0 1.7374 -8.3320 0.8060 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 3 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03968800 > -21.2506 > 9.13028e-05 > 1 > ZINC03968800-1829 $$$$ ZINC03968801 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 5.0270 1.9296 -0.6534 C 0 0 0 0 0 0 4.4194 3.0740 -1.2333 O 0 0 0 0 0 0 3.0485 3.2085 -1.1397 C 0 0 0 0 0 0 2.2013 2.2449 -0.5367 C 0 0 0 0 0 0 0.8069 2.4409 -0.4683 C 0 0 0 0 0 0 0.2560 3.6141 -1.0229 C 0 0 0 0 0 0 1.0846 4.5784 -1.6236 C 0 0 0 0 0 0 2.4853 4.3833 -1.6857 C 0 0 0 0 0 0 3.3590 5.2819 -2.2582 O 0 0 0 0 0 0 2.8395 6.5008 -2.7856 C 0 0 0 0 0 0 3.9994 7.3361 -3.3311 C 0 0 0 0 0 0 3.8065 8.4197 -3.8693 O 0 0 0 0 0 0 5.2226 6.8371 -3.1967 N 0 0 0 0 0 0 -0.0253 1.3986 0.1625 C 0 0 0 0 0 0 -1.0572 1.4937 1.0340 C 0 0 0 0 0 0 -1.7258 0.2911 1.4113 C 0 0 0 0 0 0 -2.3062 -0.6671 1.7051 N 0 0 0 0 0 0 -1.5221 2.7441 1.6442 C 0 0 0 0 0 0 -0.8990 3.7969 1.7029 O 0 0 0 0 0 0 -2.7335 2.7005 2.1984 N 0 0 0 0 0 0 6.1064 1.9866 -0.7933 H 0 0 0 0 0 0 4.8367 1.8771 0.4194 H 0 0 0 0 0 0 4.6819 1.0108 -1.1292 H 0 0 0 0 0 0 2.6068 1.3407 -0.1109 H 0 0 0 0 0 0 -0.8095 3.7872 -0.9894 H 0 0 0 0 0 0 0.6168 5.4624 -2.0280 H 0 0 0 0 0 0 2.1365 6.3048 -3.5965 H 0 0 0 0 0 0 2.3295 7.0745 -2.0103 H 0 0 0 0 0 0 5.3041 5.9363 -2.7439 H 0 0 0 0 0 0 6.0141 7.3532 -3.5401 H 0 0 0 0 0 0 0.2190 0.3986 -0.1668 H 0 0 0 0 0 0 -3.3046 1.8682 2.2056 H 0 0 0 0 0 0 -3.0609 3.5503 2.6327 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 3 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03968801 > -15.4609 > 8.15649e-05 > 1 > ZINC03968801-1830 $$$$ ZINC03969391 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.9013 4.6408 -1.2871 C 0 0 0 0 0 0 3.1062 3.4419 -1.7825 C 0 0 0 0 0 0 2.1819 3.4980 -2.6556 N 0 0 0 0 0 0 2.0070 4.8485 -3.0902 O 0 0 0 0 0 0 3.4925 2.1029 -1.1712 C 0 0 0 0 0 0 2.9280 1.7915 0.2507 C 0 0 1 0 0 0 1.5567 2.3771 0.5553 C 0 0 0 0 0 0 0.3640 1.6158 0.6201 C 0 0 0 0 0 0 -0.6561 2.3809 0.9100 N 0 0 0 0 0 0 -0.1054 3.6641 1.0481 O 0 0 0 0 0 0 1.2822 3.6308 0.8362 N 0 0 0 0 0 0 0.3025 0.1344 0.4290 C 0 0 0 0 0 0 1.6305 -0.4255 -0.1324 C 0 0 0 0 0 0 2.8855 0.2604 0.4550 C 0 0 0 0 0 0 3.8377 -0.3236 1.0777 N 0 0 0 0 0 0 3.6009 -1.7307 1.1724 O 0 0 0 0 0 0 3.8246 2.3706 1.1917 O 0 0 0 0 0 0 4.4062 5.1320 -2.1186 H 0 0 0 0 0 0 3.2335 5.3590 -0.8106 H 0 0 0 0 0 0 4.6525 4.3443 -0.5556 H 0 0 0 0 0 0 1.2093 4.7977 -3.5978 H 0 0 0 0 0 0 4.5775 1.9955 -1.1841 H 0 0 0 0 0 0 3.1391 1.3475 -1.8737 H 0 0 0 0 0 0 0.0970 -0.3377 1.3904 H 0 0 0 0 0 0 -0.5259 -0.1365 -0.2263 H 0 0 0 0 0 0 1.6436 -1.5084 -0.0209 H 0 0 0 0 0 0 1.6444 -0.2539 -1.2083 H 0 0 0 0 0 0 4.3649 -2.0404 1.6420 H 0 0 0 0 0 0 4.2065 1.6360 1.6576 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 5 23 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC03969391 > 6_S_17_7_14_5 > 20.9441 > 7.68224e-05 > 1 > 6_S_17_7_14_5 > 6_S_17_7_14_5 > ZINC03969391-1831 $$$$ ZINC03970535 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.5514 1.1398 -2.9598 C 0 0 0 0 0 0 3.1136 2.0548 -1.9067 N 0 0 0 0 0 0 4.2133 2.6885 -1.1804 C 0 0 0 0 0 0 1.8092 2.3202 -1.6479 C 0 0 0 0 0 0 0.7981 1.9627 -2.5711 C 0 0 0 0 0 0 -0.5575 2.2285 -2.2993 C 0 0 0 0 0 0 -0.9311 2.8513 -1.0891 C 0 0 0 0 0 0 0.0678 3.2299 -0.1718 C 0 0 0 0 0 0 1.4227 2.9630 -0.4478 C 0 0 0 0 0 0 -2.3530 3.1087 -0.7702 C 0 0 0 0 0 0 -3.3029 2.2448 -0.5820 N 0 0 0 0 0 0 -2.7522 0.9767 -0.6049 N 0 0 0 0 0 0 -3.5169 -0.1258 -0.4595 C 0 0 0 0 0 0 -5.3989 -0.8307 -0.1154 H 0 0 0 0 0 0 -2.8678 -1.4402 -0.5059 C 0 0 0 0 0 0 -3.4453 -2.6427 0.0016 C 0 0 0 0 0 0 -2.6598 -3.6569 -0.2272 N 0 0 0 0 0 0 -1.5398 -3.0993 -0.8656 O 0 0 0 0 0 0 -1.6983 -1.7121 -1.0272 N 0 0 0 0 0 0 -4.6971 -2.7977 0.6160 N 0 0 0 0 0 0 3.4905 1.6228 -3.9361 H 0 0 0 0 0 0 4.5819 0.8123 -2.8134 H 0 0 0 0 0 0 2.9350 0.2402 -2.9799 H 0 0 0 0 0 0 4.3487 2.2211 -0.2043 H 0 0 0 0 0 0 5.1585 2.6132 -1.7204 H 0 0 0 0 0 0 4.0213 3.7519 -1.0304 H 0 0 0 0 0 0 1.0514 1.4967 -3.5121 H 0 0 0 0 0 0 -1.3003 1.9637 -3.0390 H 0 0 0 0 0 0 -0.1912 3.7228 0.7552 H 0 0 0 0 0 0 2.1606 3.2551 0.2849 H 0 0 0 0 0 0 -2.6246 4.1622 -0.6796 H 0 0 0 0 0 0 -1.7508 0.8764 -0.7558 H 0 0 0 0 0 0 -4.6264 -2.6837 1.6210 H 0 0 0 0 0 0 -4.9963 -3.7618 0.5014 H 0 0 0 0 0 0 -4.8481 0.0088 -0.2957 N 0 3 0 0 0 0 -5.2747 0.9258 -0.2940 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 15 1 0 0 0 13 35 2 0 0 0 14 35 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03970535 > 55.5838 > 0.000105817 > 1 > ZINC03970535-1832 $$$$ ZINC03970889 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.1130 2.1319 0.3773 C 0 0 0 0 0 0 -0.6995 3.0579 1.0591 C 0 0 0 0 0 0 -0.8384 3.0003 2.4641 C 0 0 0 0 0 0 -0.1338 2.0017 3.1746 C 0 0 0 0 0 0 0.6824 1.0757 2.4963 C 0 0 0 0 0 0 0.7984 1.1272 1.0933 C 0 0 0 0 0 0 1.6289 0.1279 0.3870 C 0 0 0 0 0 0 1.2392 -0.8016 -0.4300 N 0 0 0 0 0 0 -0.1444 -0.8134 -0.4614 N 0 0 0 0 0 0 -0.8114 -1.6973 -1.2402 C 0 0 0 0 0 0 -0.5136 -3.2421 -2.5898 H 0 0 0 0 0 0 -2.1634 -1.6822 -1.2374 N 0 0 0 0 0 0 -3.0907 -2.5017 -1.9634 N 0 3 0 0 0 0 -2.6185 -3.3519 -2.7074 O 0 0 0 0 0 0 -4.2658 -2.2488 -1.7498 O 0 5 0 0 0 0 -1.6328 3.8861 3.1046 N 0 0 0 0 0 0 -2.2961 3.6350 4.3874 C 0 0 0 0 0 0 -1.6929 4.5124 5.5010 C 0 0 0 0 0 0 -1.8024 5.8826 5.1304 O 0 0 0 0 0 0 -1.1056 6.1649 3.9208 C 0 0 0 0 0 0 -1.6798 5.3130 2.7699 C 0 0 0 0 0 0 0.2150 2.2112 -0.6964 H 0 0 0 0 0 0 -1.2246 3.8121 0.4905 H 0 0 0 0 0 0 -0.1912 1.9480 4.2521 H 0 0 0 0 0 0 1.2173 0.3284 3.0667 H 0 0 0 0 0 0 2.7007 0.1878 0.5865 H 0 0 0 0 0 0 -0.6177 -0.1387 0.1314 H 0 0 0 0 0 0 -2.6790 -1.0310 -0.6667 H 0 0 0 0 0 0 -3.3560 3.8720 4.2819 H 0 0 0 0 0 0 -2.2556 2.5825 4.6670 H 0 0 0 0 0 0 -0.6491 4.2519 5.6835 H 0 0 0 0 0 0 -2.2297 4.3556 6.4369 H 0 0 0 0 0 0 -0.0393 5.9723 4.0505 H 0 0 0 0 0 0 -1.2105 7.2257 3.6918 H 0 0 0 0 0 0 -1.1227 5.5355 1.8602 H 0 0 0 0 0 0 -2.7149 5.6013 2.5802 H 0 0 0 0 0 0 -0.0809 -2.5508 -1.9820 N 0 3 0 0 0 0 0.9306 -2.4979 -1.9240 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 12 1 0 0 0 10 37 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 37 38 1 0 0 0 M CHG 3 13 1 15 -1 37 1 M END > ZINC03970889 > 50.0905 > 0.00010969 > 1 > ZINC03970889-1833 $$$$ ZINC03971062 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -1.7691 2.2229 6.4904 C 0 0 0 0 0 0 -2.7211 3.2782 5.9548 C 0 0 0 0 0 0 -2.6413 4.0507 4.8543 C 0 0 0 0 0 0 -3.7940 4.9639 4.9075 C 0 0 0 0 0 0 -4.2082 5.7748 4.0846 O 0 0 0 0 0 0 -4.4332 4.6843 6.0687 N 0 0 0 0 0 0 -3.8156 3.6259 6.6867 N 0 0 0 0 0 0 -3.8810 3.5067 7.6885 H 0 0 0 0 0 0 -5.6012 5.2863 6.6205 C 0 0 0 0 0 0 -6.5014 4.5055 7.3806 C 0 0 0 0 0 0 -7.6507 5.0898 7.9494 C 0 0 0 0 0 0 -7.9225 6.4669 7.7778 C 0 0 0 0 0 0 -7.0158 7.2469 7.0241 C 0 0 0 0 0 0 -5.8664 6.6650 6.4536 C 0 0 0 0 0 0 -9.1286 7.0776 8.3750 N 0 3 0 0 0 0 -9.3204 8.2759 8.1960 O 0 0 0 0 0 0 -9.8798 6.3568 9.0242 O 0 5 0 0 0 0 -1.4859 3.9367 3.8997 C 0 0 0 0 0 0 -1.0243 4.5489 2.8683 N 0 0 0 0 0 0 -1.5170 5.6988 2.1010 C 0 0 0 0 0 0 -1.5638 6.9974 2.9717 C 0 0 0 0 0 0 -0.6072 6.9188 4.0148 O 0 0 0 0 0 0 -0.4107 5.9446 1.0271 C 0 0 0 0 0 0 -0.8384 6.7874 -0.0268 O 0 0 0 0 0 0 -2.8559 5.3429 1.3751 C 0 0 0 0 0 0 -2.6853 4.4018 0.3233 O 0 0 0 0 0 0 -2.1142 1.8206 7.4435 H 0 0 0 0 0 0 -0.7747 2.6441 6.6443 H 0 0 0 0 0 0 -1.6862 1.3922 5.7883 H 0 0 0 0 0 0 -6.3298 3.4480 7.5191 H 0 0 0 0 0 0 -8.3315 4.4738 8.5195 H 0 0 0 0 0 0 -7.2001 8.3021 6.8806 H 0 0 0 0 0 0 -5.1900 7.2913 5.8887 H 0 0 0 0 0 0 -0.8611 3.0970 4.2119 H 0 0 0 0 0 0 -1.3431 7.8750 2.3616 H 0 0 0 0 0 0 -2.5363 7.2141 3.3934 H 0 0 0 0 0 0 -0.1933 6.0717 3.8870 H 0 0 0 0 0 0 0.4853 6.3703 1.4814 H 0 0 0 0 0 0 -0.0983 5.0007 0.5761 H 0 0 0 0 0 0 -1.4666 6.2743 -0.5206 H 0 0 0 0 0 0 -3.5802 4.8877 2.0377 H 0 0 0 0 0 0 -3.3222 6.2445 0.9750 H 0 0 0 0 0 0 -3.5312 4.0393 0.1054 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC03971062 > 98.1862 > 4.58265e-05 > 1 > ZINC03971062-1834 $$$$ ZINC03971425 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -1.4247 -2.0666 0.5817 C 0 0 0 0 0 0 -1.4000 -0.6438 0.0479 C 0 0 0 0 0 0 -2.4307 -0.0993 -0.3543 O 0 0 0 0 0 0 -0.1584 -0.1131 0.0860 O 0 0 0 0 0 0 -0.1216 1.2030 -0.4068 N 0 0 0 0 0 0 1.0542 1.7522 -0.4395 C 0 0 0 0 0 0 2.4071 1.1434 -0.0352 C 0 0 0 0 0 0 2.5212 -0.0892 0.3384 N 0 0 0 0 0 0 3.8558 -0.4238 0.6564 O 0 0 0 0 0 0 3.9705 -1.7158 1.0524 C 0 0 0 0 0 0 3.0696 -2.5507 1.1476 O 0 0 0 0 0 0 5.4065 -2.0769 1.3946 C 0 0 0 0 0 0 3.5026 2.0188 -0.1123 N 0 0 0 0 0 0 4.4105 1.6780 0.1495 H 0 0 0 0 0 0 3.4774 3.3372 -0.5608 C 0 0 0 0 0 0 2.2615 3.8745 -0.9667 C 0 0 0 0 0 0 1.1233 3.0723 -0.8978 N 0 0 0 0 0 0 0.2776 3.5282 -1.1934 H 0 0 0 0 0 0 2.4010 5.1093 -1.3616 N 0 0 0 0 0 0 3.7842 5.3492 -1.1917 O 0 0 0 0 0 0 4.4421 4.2058 -0.6825 N 0 0 0 0 0 0 -0.4651 -2.5547 0.4096 H 0 0 0 0 0 0 -1.6249 -2.0592 1.6523 H 0 0 0 0 0 0 -2.2038 -2.6422 0.0831 H 0 0 0 0 0 0 6.0477 -1.9367 0.5252 H 0 0 0 0 0 0 5.7695 -1.4487 2.2073 H 0 0 0 0 0 0 5.4672 -3.1192 1.7070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 17 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 21 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 2 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 M END > ZINC03971425 > -9.20116 > 0.000155329 > 1 > ZINC03971425-1835 $$$$ ZINC03971427 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 5.4068 -2.0775 1.3926 C 0 0 0 0 0 0 3.9706 -1.7161 1.0514 C 0 0 0 0 0 0 3.0696 -2.5508 1.1473 O 0 0 0 0 0 0 3.8559 -0.4241 0.6554 O 0 0 0 0 0 0 2.5212 -0.0893 0.3383 N 0 0 0 0 0 0 2.4071 1.1434 -0.0354 C 0 0 0 0 0 0 1.0541 1.7525 -0.4387 C 0 0 0 0 0 0 -0.1218 1.2034 -0.4055 N 0 0 0 0 0 0 -0.1585 -0.1129 0.0867 O 0 0 0 0 0 0 -1.4002 -0.6433 0.0493 C 0 0 0 0 0 0 -2.4311 -0.0984 -0.3516 O 0 0 0 0 0 0 -1.4248 -2.0663 0.5827 C 0 0 0 0 0 0 1.1231 3.0727 -0.8966 N 0 0 0 0 0 0 0.2772 3.5289 -1.1911 H 0 0 0 0 0 0 2.2615 3.8746 -0.9664 C 0 0 0 0 0 0 3.4776 3.3368 -0.5618 C 0 0 0 0 0 0 3.5028 2.0184 -0.1134 N 0 0 0 0 0 0 4.4108 1.6775 0.1479 H 0 0 0 0 0 0 4.4422 4.2055 -0.6834 N 0 0 0 0 0 0 3.7842 5.3493 -1.1914 O 0 0 0 0 0 0 2.4008 5.1097 -1.3605 N 0 0 0 0 0 0 6.0474 -1.9375 0.5227 H 0 0 0 0 0 0 5.7705 -1.4494 2.2050 H 0 0 0 0 0 0 5.4675 -3.1199 1.7050 H 0 0 0 0 0 0 -0.4654 -2.5544 0.4101 H 0 0 0 0 0 0 -1.6245 -2.0592 1.6535 H 0 0 0 0 0 0 -2.2042 -2.6416 0.0843 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 17 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 21 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 2 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 M END > ZINC03971427 > -9.20114 > 0.000135335 > 1 > ZINC03971427-1836 $$$$ ZINC03971515 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.0842 -2.8228 1.1374 C 0 0 0 0 0 0 0.9704 -1.6871 1.9838 O 0 0 0 0 0 0 0.0550 -0.7146 1.6538 C 0 0 0 0 0 0 -0.0859 0.3557 2.5581 C 0 0 0 0 0 0 -0.9946 1.4002 2.3049 C 0 0 0 0 0 0 -1.7712 1.3934 1.1251 C 0 0 0 0 0 0 -1.6485 0.3168 0.2235 C 0 0 0 0 0 0 -0.7399 -0.7287 0.4814 C 0 0 0 0 0 0 -2.7149 2.4936 0.8241 C 0 0 0 0 0 0 -2.4561 3.7529 0.6479 N 0 0 0 0 0 0 -1.0843 3.9237 0.6499 N 0 0 0 0 0 0 -0.5268 5.1456 0.5164 C 0 0 0 0 0 0 -0.8808 7.1294 0.2153 H 0 0 0 0 0 0 0.9358 5.2555 0.5353 C 0 0 0 0 0 0 1.6650 6.3872 0.0612 C 0 0 0 0 0 0 2.9432 6.2166 0.2480 N 0 0 0 0 0 0 3.0481 4.9415 0.8277 O 0 0 0 0 0 0 1.7773 4.3651 0.9962 N 0 0 0 0 0 0 1.1464 7.5699 -0.4876 N 0 0 0 0 0 0 0.1390 -3.3626 1.0635 H 0 0 0 0 0 0 1.4210 -2.5440 0.1381 H 0 0 0 0 0 0 1.8224 -3.5087 1.5532 H 0 0 0 0 0 0 0.5060 0.3609 3.4633 H 0 0 0 0 0 0 -1.0978 2.1918 3.0345 H 0 0 0 0 0 0 -2.2470 0.2815 -0.6768 H 0 0 0 0 0 0 -0.6713 -1.5348 -0.2344 H 0 0 0 0 0 0 -3.7613 2.1943 0.7376 H 0 0 0 0 0 0 -0.4859 3.1104 0.7771 H 0 0 0 0 0 0 1.1308 7.5162 -1.5002 H 0 0 0 0 0 0 1.8051 8.3220 -0.3063 H 0 0 0 0 0 0 -1.3227 6.2257 0.3874 N 0 3 0 0 0 0 -2.3291 6.1278 0.4019 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 14 1 0 0 0 12 31 2 0 0 0 13 31 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC03971515 > 57.7997 > 0.000118202 > 1 > ZINC03971515-1837 $$$$ ZINC03971604 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -6.7695 -0.4862 0.4086 C 0 0 0 0 0 0 -6.1969 0.0787 1.5754 C 0 0 0 0 0 0 -6.6224 1.3668 2.0341 C 0 0 0 0 0 0 -7.6336 2.0654 1.3294 C 0 0 0 0 0 0 -8.1753 1.4777 0.1784 C 0 0 0 0 0 0 -7.7552 0.2451 -0.2687 C 0 0 0 0 0 0 -8.4318 -0.0853 -1.3967 O 0 0 0 0 0 0 -9.2935 0.9939 -1.6580 C 0 0 0 0 0 0 -9.1309 1.9618 -0.6532 O 0 0 0 0 0 0 -6.0437 2.0084 3.2265 N 0 3 0 0 0 0 -6.8257 2.4278 4.0719 O 0 0 0 0 0 0 -4.8252 2.1186 3.2987 O 0 5 0 0 0 0 -5.1621 -0.7097 2.2718 C 0 0 0 0 0 0 -3.9034 -0.6479 2.0022 N 0 0 0 0 0 0 -3.4988 0.1728 1.0014 N 0 0 0 0 0 0 -2.2853 0.7412 0.9241 C 0 0 0 0 0 0 -1.3344 0.4333 1.6390 O 0 0 0 0 0 0 -2.1272 1.8540 -0.1071 C 0 0 0 0 0 0 -3.1917 2.8233 0.0582 N 0 0 0 0 0 0 -3.3811 3.7833 0.9696 C 0 0 0 0 0 0 -4.5432 4.3875 0.7976 N 0 0 0 0 0 0 -5.0868 3.7364 -0.2963 N 0 0 0 0 0 0 -4.2944 2.7989 -0.7333 N 0 0 0 0 0 0 -2.4693 4.0505 1.9710 N 0 0 0 0 0 0 -6.4610 -1.4546 0.0404 H 0 0 0 0 0 0 -7.9648 3.0391 1.6604 H 0 0 0 0 0 0 -10.3273 0.6460 -1.6690 H 0 0 0 0 0 0 -9.0508 1.4308 -2.6279 H 0 0 0 0 0 0 -5.4885 -1.3760 3.0711 H 0 0 0 0 0 0 -4.2305 0.5090 0.3905 H 0 0 0 0 0 0 -2.1547 1.4405 -1.1152 H 0 0 0 0 0 0 -1.1683 2.3566 0.0212 H 0 0 0 0 0 0 -2.7922 4.6288 2.7320 H 0 0 0 0 0 0 -1.7784 3.3557 2.2164 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 33 1 0 0 0 24 34 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC03971604 > -6.55926 > 0.00011264 > 1 > ZINC03971604-1838 $$$$ ZINC03971686 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 4.3809 0.2326 -1.5003 C 0 0 0 0 0 0 3.3317 0.4487 -0.5614 O 0 0 0 0 0 0 3.0597 -0.5417 0.3611 C 0 0 0 0 0 0 3.6008 -1.8487 0.2562 C 0 0 0 0 0 0 3.3002 -2.8318 1.2156 C 0 0 0 0 0 0 2.4577 -2.5248 2.2959 C 0 0 0 0 0 0 1.9105 -1.2348 2.4103 C 0 0 0 0 0 0 2.1881 -0.2395 1.4472 C 0 0 0 0 0 0 1.5644 1.0946 1.6844 C 0 0 0 0 0 0 0.8596 1.8547 0.9020 N 0 0 0 0 0 0 0.7877 1.2636 -0.3375 N 0 0 0 0 0 0 0.0558 1.7964 -1.3359 C 0 0 0 0 0 0 -1.2580 3.2754 -1.8481 H 0 0 0 0 0 0 0.0914 1.1492 -2.6515 C 0 0 0 0 0 0 -0.9170 1.2986 -3.6505 C 0 0 0 0 0 0 -0.5824 0.6567 -4.7344 N 0 0 0 0 0 0 0.6444 0.0493 -4.4213 O 0 0 0 0 0 0 1.0407 0.3743 -3.1129 N 0 0 0 0 0 0 -2.0939 2.0588 -3.5753 N 0 0 0 0 0 0 4.5506 1.1471 -2.0688 H 0 0 0 0 0 0 5.3191 -0.0233 -1.0051 H 0 0 0 0 0 0 4.1233 -0.5513 -2.2140 H 0 0 0 0 0 0 4.2582 -2.1318 -0.5527 H 0 0 0 0 0 0 3.7246 -3.8228 1.1269 H 0 0 0 0 0 0 2.2360 -3.2785 3.0395 H 0 0 0 0 0 0 1.2692 -1.0187 3.2541 H 0 0 0 0 0 0 1.6891 1.4652 2.7035 H 0 0 0 0 0 0 1.4381 0.5057 -0.5460 H 0 0 0 0 0 0 -2.4642 2.1965 -4.5110 H 0 0 0 0 0 0 -2.8256 1.5870 -3.0574 H 0 0 0 0 0 0 -0.6633 2.9133 -1.1046 N 0 3 0 0 0 0 -0.6243 3.3608 -0.1984 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 14 1 0 0 0 12 31 2 0 0 0 13 31 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC03971686 > 58.7646 > 6.8293e-05 > 1 > ZINC03971686-1839 $$$$ ZINC03971801 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.8608 3.6151 -2.6015 C 0 0 0 0 0 0 1.2989 4.9075 -2.5929 C 0 0 0 0 0 0 0.7054 5.4155 -1.4179 C 0 0 0 0 0 0 0.7104 4.6274 -0.2444 C 0 0 0 0 0 0 1.2613 3.3337 -0.2573 C 0 0 0 0 0 0 1.8369 2.8237 -1.4367 C 0 0 0 0 0 0 1.2171 2.5893 0.8815 O 0 0 0 0 0 0 0.1040 6.7690 -1.4301 C 0 0 0 0 0 0 -1.0983 7.1278 -1.0972 N 0 0 0 0 0 0 -1.8501 5.9918 -0.8619 N 0 0 0 0 0 0 -3.1435 6.0683 -0.4846 C 0 0 0 0 0 0 -4.6774 7.3196 0.0071 H 0 0 0 0 0 0 -3.8812 4.8221 -0.2519 C 0 0 0 0 0 0 -5.0782 4.7264 0.5196 C 0 0 0 0 0 0 -5.5336 3.5056 0.5041 N 0 0 0 0 0 0 -4.5985 2.7897 -0.2612 O 0 0 0 0 0 0 -3.5770 3.6386 -0.7209 N 0 0 0 0 0 0 -5.7578 5.7628 1.1776 N 0 0 0 0 0 0 2.3128 3.2274 -3.5043 H 0 0 0 0 0 0 1.3264 5.5001 -3.4979 H 0 0 0 0 0 0 0.3044 5.0095 0.6821 H 0 0 0 0 0 0 2.2676 1.8321 -1.4602 H 0 0 0 0 0 0 1.6958 1.7724 0.8388 H 0 0 0 0 0 0 0.7706 7.5650 -1.7676 H 0 0 0 0 0 0 -1.4205 5.0787 -0.9933 H 0 0 0 0 0 0 -5.3986 5.9029 2.1150 H 0 0 0 0 0 0 -6.7236 5.4810 1.3181 H 0 0 0 0 0 0 -3.7226 7.2780 -0.3486 N 0 3 0 0 0 0 -3.1984 8.1211 -0.5423 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 13 1 0 0 0 11 28 2 0 0 0 12 28 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 28 29 1 0 0 0 M CHG 1 28 1 M END > ZINC03971801 > 51.6288 > 0.000100683 > 1 > ZINC03971801-1840 $$$$ ZINC03971825 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.4038 -1.5940 0.3159 C 0 0 0 0 0 0 0.4668 -2.6970 0.1572 C 0 0 0 0 0 0 1.7929 -2.5526 0.5926 C 0 0 0 0 0 0 2.2426 -1.3825 1.1655 C 0 0 0 0 0 0 1.4006 -0.2736 1.3382 C 0 0 0 0 0 0 0.0584 -0.3804 0.8901 C 0 0 0 0 0 0 -0.8783 0.7581 1.0244 C 0 0 0 0 0 0 -0.7791 1.9519 0.5252 N 0 0 0 0 0 0 0.3142 1.9879 -0.3198 N 0 0 0 0 0 0 0.6798 3.1239 -0.9502 C 0 0 0 0 0 0 0.2238 5.0801 -1.2870 H 0 0 0 0 0 0 1.8545 3.0914 -1.8285 C 0 0 0 0 0 0 2.1624 4.0909 -2.7998 C 0 0 0 0 0 0 3.2861 3.8139 -3.3984 N 0 0 0 0 0 0 3.7022 2.6014 -2.8245 O 0 0 0 0 0 0 2.7883 2.1742 -1.8458 N 0 0 0 0 0 0 1.4352 5.2559 -3.0877 N 0 0 0 0 0 0 3.5507 -1.5102 1.4975 O 0 0 0 0 0 0 3.9142 -2.8196 1.1332 C 0 0 0 0 0 0 2.8050 -3.4531 0.5472 O 0 0 0 0 0 0 -1.4307 -1.6904 -0.0101 H 0 0 0 0 0 0 0.1280 -3.6259 -0.2797 H 0 0 0 0 0 0 1.7791 0.6194 1.8153 H 0 0 0 0 0 0 -1.7685 0.5542 1.6227 H 0 0 0 0 0 0 0.8665 1.1438 -0.4509 H 0 0 0 0 0 0 0.8405 5.1088 -3.8962 H 0 0 0 0 0 0 2.0861 5.9644 -3.4143 H 0 0 0 0 0 0 4.7409 -2.7917 0.4217 H 0 0 0 0 0 0 4.2257 -3.3751 2.0195 H 0 0 0 0 0 0 -0.0284 4.2522 -0.7457 N 0 3 0 0 0 0 -0.8213 4.2565 -0.1181 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 12 1 0 0 0 10 30 2 0 0 0 11 30 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC03971825 > 66.9682 > 9.80795e-05 > 1 > ZINC03971825-1841 $$$$ ZINC03972354 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -6.8535 9.8168 -0.5655 C 0 0 0 0 0 0 -6.1661 8.4503 -0.4958 C 0 0 0 0 0 0 -4.7640 8.6367 -0.4039 O 0 0 0 0 0 0 -3.9627 7.5540 -0.3312 C 0 0 0 0 0 0 -4.3594 6.3891 -0.3383 O 0 0 0 0 0 0 -2.5478 7.9059 -0.2412 C 0 0 0 0 0 0 -1.3930 7.1555 -0.1502 C 0 0 0 0 0 0 -0.2881 8.0102 -0.0898 N 0 0 0 0 0 0 -0.8027 9.2306 -0.1454 C 0 0 0 0 0 0 -2.1335 9.2292 -0.2356 N 0 0 0 0 0 0 -2.7418 10.0317 -0.2905 H 0 0 0 0 0 0 -1.2752 5.7581 -0.1185 N 0 0 0 0 0 0 -0.1032 5.1213 -0.0283 N 0 0 0 0 0 0 -0.0070 3.8260 0.0002 C 0 0 0 0 0 0 1.3601 3.2158 0.1032 C 0 0 0 0 0 0 2.3955 3.8815 0.1621 O 0 0 0 0 0 0 1.4240 1.8699 0.1304 N 0 0 0 0 0 0 0.3896 1.0102 0.0748 C 0 0 0 0 0 0 0.5618 -0.2007 0.1071 O 0 0 0 0 0 0 -0.8445 1.5408 -0.0178 N 0 0 0 0 0 0 -1.1587 2.8500 -0.0613 C 0 0 0 0 0 0 -2.3407 3.1967 -0.1473 O 0 0 0 0 0 0 -6.6390 10.4101 0.3235 H 0 0 0 0 0 0 -6.5196 10.3802 -1.4370 H 0 0 0 0 0 0 -7.9352 9.7018 -0.6369 H 0 0 0 0 0 0 -6.4042 7.8630 -1.3840 H 0 0 0 0 0 0 -6.5232 7.8928 0.3715 H 0 0 0 0 0 0 -0.2026 10.1288 -0.1200 H 0 0 0 0 0 0 -2.1508 5.2347 -0.1690 H 0 0 0 0 0 0 2.3462 1.4701 0.1997 H 0 0 0 0 0 0 -1.6142 0.8920 -0.0590 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 22 2 0 0 0 M END > ZINC03972354 > -13.148 > 7.55179e-05 > 1 > ZINC03972354-1842 $$$$ ZINC03972354 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -6.8386 9.8130 -0.5630 C 0 0 0 0 0 0 -6.1572 8.4438 -0.4928 C 0 0 0 0 0 0 -4.7505 8.6231 -0.4043 O 0 0 0 0 0 0 -3.9555 7.5393 -0.3320 C 0 0 0 0 0 0 -4.3513 6.3769 -0.3360 O 0 0 0 0 0 0 -2.5254 7.9171 -0.2458 C 0 0 0 0 0 0 -1.4151 7.1217 -0.1583 C 0 0 0 0 0 0 -0.7378 9.2302 -0.1538 C 0 0 0 0 0 0 -2.0815 9.2136 -0.2412 N 0 0 0 0 0 0 -2.6975 10.0193 -0.2965 H 0 0 0 0 0 0 -1.3116 5.7816 -0.1264 N 0 0 0 0 0 0 -0.1365 5.1459 -0.0377 N 0 0 0 0 0 0 -0.0290 3.8462 -0.0062 C 0 0 0 0 0 0 1.3455 3.2578 0.0946 C 0 0 0 0 0 0 2.3553 3.9639 0.1472 O 0 0 0 0 0 0 1.4312 1.9140 0.1254 N 0 0 0 0 0 0 0.4072 1.0387 0.0750 C 0 0 0 0 0 0 0.5968 -0.1676 0.1101 O 0 0 0 0 0 0 -0.8360 1.5524 -0.0158 N 0 0 0 0 0 0 -1.1678 2.8567 -0.0620 C 0 0 0 0 0 0 -2.3485 3.2082 -0.1457 O 0 0 0 0 0 0 -6.6255 10.4088 0.3248 H 0 0 0 0 0 0 -6.5104 10.3756 -1.4373 H 0 0 0 0 0 0 -7.9212 9.7002 -0.6316 H 0 0 0 0 0 0 -6.4028 7.8567 -1.3794 H 0 0 0 0 0 0 -6.5174 7.8897 0.3757 H 0 0 0 0 0 0 -0.1040 10.1034 -0.1288 H 0 0 0 0 0 0 -2.1839 5.2392 -0.1731 H 0 0 0 0 0 0 2.3565 1.5180 0.1933 H 0 0 0 0 0 0 -1.5926 0.8861 -0.0527 H 0 0 0 0 0 0 -0.3295 7.9496 -0.1030 N 0 3 0 0 0 0 0.6264 7.6138 -0.0343 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 9 1 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 31 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC03972354 > 29.9194 > 9.29009e-05 > 1 > ZINC03972354-1843 $$$$ ZINC03972354 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -6.8968 9.7399 -0.5588 C 0 0 0 0 0 0 -6.1651 8.3977 -0.4876 C 0 0 0 0 0 0 -4.7721 8.6355 -0.3996 O 0 0 0 0 0 0 -3.9198 7.5941 -0.3255 C 0 0 0 0 0 0 -4.3002 6.4195 -0.3306 O 0 0 0 0 0 0 -2.5164 8.0074 -0.2399 C 0 0 0 0 0 0 -1.4260 7.1564 -0.1533 C 0 0 0 0 0 0 -0.3062 7.9685 -0.0932 N 0 0 0 0 0 0 -0.7352 9.2310 -0.1432 C 0 0 0 0 0 0 -2.0555 9.3326 -0.2321 N 0 0 0 0 0 0 0.6505 7.6532 -0.0247 H 0 0 0 0 0 0 -1.3150 5.7677 -0.1223 N 0 0 0 0 0 0 -0.1411 5.1362 -0.0339 N 0 0 0 0 0 0 -0.0411 3.8402 -0.0052 C 0 0 0 0 0 0 1.3294 3.2437 0.0955 C 0 0 0 0 0 0 2.3529 3.9292 0.1514 O 0 0 0 0 0 0 1.4066 1.8987 0.1236 N 0 0 0 0 0 0 0.3786 1.0298 0.0706 C 0 0 0 0 0 0 0.5623 -0.1790 0.1034 O 0 0 0 0 0 0 -0.8604 1.5506 -0.0202 N 0 0 0 0 0 0 -1.1852 2.8572 -0.0639 C 0 0 0 0 0 0 -2.3670 3.2001 -0.1479 O 0 0 0 0 0 0 -6.6953 10.3412 0.3279 H 0 0 0 0 0 0 -6.5791 10.3111 -1.4313 H 0 0 0 0 0 0 -7.9743 9.5918 -0.6275 H 0 0 0 0 0 0 -6.3840 7.8008 -1.3742 H 0 0 0 0 0 0 -6.5001 7.8309 0.3824 H 0 0 0 0 0 0 -0.0754 10.0863 -0.1142 H 0 0 0 0 0 0 -2.1967 5.2429 -0.1715 H 0 0 0 0 0 0 2.3311 1.5032 0.1914 H 0 0 0 0 0 0 -1.6253 0.8953 -0.0595 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 28 1 0 0 0 9 10 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 22 2 0 0 0 M END > ZINC03972354 > 16.7646 > 7.28508e-05 > 1 > ZINC03972354-1844 $$$$ ZINC03973859 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.7310 -2.9584 1.2491 C 0 0 0 0 0 0 -1.1256 -2.4694 -0.0055 C 0 0 0 0 0 0 -1.2213 -1.0872 -0.2450 C 0 0 0 0 0 0 -0.9252 -0.1520 0.7990 C 0 0 0 0 0 0 -0.5181 -0.6741 2.0487 C 0 0 0 0 0 0 -0.4188 -2.0621 2.2903 C 0 0 0 0 0 0 0.0045 -2.5656 3.6115 N 0 3 0 0 0 0 0.0661 -3.7803 3.7829 O 0 0 0 0 0 0 0.2804 -1.7496 4.4872 O 0 5 0 0 0 0 -0.9742 1.3452 0.7546 C 0 0 0 0 0 0 -1.7527 2.1281 0.0857 N 0 0 0 0 0 0 -2.5708 1.5607 -0.8123 N 0 0 0 0 0 0 -3.4744 2.1791 -1.5735 C 0 0 0 0 0 0 -3.7920 3.3650 -1.4279 O 0 0 0 0 0 0 -4.0845 1.3152 -2.6807 C 0 0 0 0 0 0 -5.3296 1.8423 -3.2186 N 0 0 0 0 0 0 -5.6229 2.9833 -3.8580 C 0 0 0 0 0 0 -6.8859 3.0192 -4.2466 N 0 0 0 0 0 0 -7.3876 1.8081 -3.8049 N 0 0 0 0 0 0 -6.4696 1.1023 -3.2047 N 0 0 0 0 0 0 -4.6987 3.9850 -4.0778 N 0 0 0 0 0 0 -0.6641 -4.0245 1.4030 H 0 0 0 0 0 0 -1.3521 -3.1605 -0.8046 H 0 0 0 0 0 0 -0.2845 0.0068 2.8534 H 0 0 0 0 0 0 -0.2812 1.8483 1.4283 H 0 0 0 0 0 0 -2.2823 0.5794 -1.0493 H 0 0 0 0 0 0 -3.3651 1.2310 -3.4947 H 0 0 0 0 0 0 -4.2530 0.3059 -2.3017 H 0 0 0 0 0 0 -4.0135 4.0281 -3.3274 H 0 0 0 0 0 0 -5.1126 4.8732 -4.3019 H 0 0 0 0 0 0 -1.5817 -0.7507 -1.5176 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 M CHG 3 7 1 9 -1 31 -1 M END > ZINC03973859 > -45.198 > 0.000174261 > 1 > ZINC03973859-1845 $$$$ ZINC03974100 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.3256 -0.2048 0.3669 C 0 0 0 0 0 0 0.8956 1.0980 0.3950 O 0 0 0 0 0 0 1.6659 1.4919 -0.6797 C 0 0 0 0 0 0 1.9239 0.6921 -1.8160 C 0 0 0 0 0 0 2.7324 1.1884 -2.8524 C 0 0 0 0 0 0 3.2849 2.4793 -2.7635 C 0 0 0 0 0 0 3.0360 3.3103 -1.6475 C 0 0 0 0 0 0 2.2183 2.7864 -0.6029 C 0 0 0 0 0 0 1.9150 3.4770 0.5351 O 0 0 0 0 0 0 3.7225 4.6415 -1.6837 C 0 0 0 0 0 0 3.3529 5.8362 -1.3322 N 0 0 0 0 0 0 2.1337 5.7616 -0.7124 N 0 0 0 0 0 0 1.4111 6.8618 -0.4248 C 0 0 0 0 0 0 1.3487 8.9028 -0.5513 H 0 0 0 0 0 0 0.1444 6.7054 0.2977 C 0 0 0 0 0 0 -0.4396 7.7140 1.1216 C 0 0 0 0 0 0 -1.5934 7.3165 1.5795 N 0 0 0 0 0 0 -1.7425 6.0133 1.0786 O 0 0 0 0 0 0 -0.6414 5.6583 0.2813 N 0 0 0 0 0 0 0.0602 8.9958 1.3972 N 0 0 0 0 0 0 -0.2470 -0.3686 1.2800 H 0 0 0 0 0 0 -0.3582 -0.3241 -0.4748 H 0 0 0 0 0 0 1.0947 -0.9771 0.3191 H 0 0 0 0 0 0 1.5199 -0.3048 -1.9148 H 0 0 0 0 0 0 2.9347 0.5719 -3.7178 H 0 0 0 0 0 0 3.9097 2.8247 -3.5763 H 0 0 0 0 0 0 1.4746 2.8511 1.1110 H 0 0 0 0 0 0 4.7086 4.6016 -2.1500 H 0 0 0 0 0 0 1.8478 4.8493 -0.3236 H 0 0 0 0 0 0 0.8806 8.9921 1.9902 H 0 0 0 0 0 0 -0.6489 9.5516 1.8654 H 0 0 0 0 0 0 1.8617 8.0682 -0.8259 N 0 3 0 0 0 0 2.7298 8.1327 -1.3405 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 15 1 0 0 0 13 32 2 0 0 0 14 32 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC03974100 > 47.8341 > 0.000151175 > 1 > ZINC03974100-1846 $$$$ ZINC03974138 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 4.0090 -1.6287 -2.1846 C 0 0 0 0 0 0 3.4693 -0.3323 -2.0851 C 0 0 0 0 0 0 3.0989 0.2203 -0.8366 C 0 0 0 0 0 0 3.3100 -0.5655 0.3352 C 0 0 0 0 0 0 3.8505 -1.8638 0.2298 C 0 0 0 0 0 0 4.1973 -2.3971 -1.0236 C 0 0 0 0 0 0 4.7143 -3.6554 -1.0934 O 0 0 0 0 0 0 3.0032 -0.1050 1.5865 O 0 0 0 0 0 0 2.5684 1.6190 -0.8918 C 0 0 0 0 0 0 1.5633 2.1968 -0.3061 N 0 0 0 0 0 0 1.0191 1.3300 0.6079 N 0 0 0 0 0 0 -0.1556 1.5892 1.2175 C 0 0 0 0 0 0 -1.7476 2.8676 1.3061 H 0 0 0 0 0 0 -0.6546 0.6516 2.2305 C 0 0 0 0 0 0 -2.0289 0.5219 2.5952 C 0 0 0 0 0 0 -2.1651 -0.3411 3.5623 N 0 0 0 0 0 0 -0.8635 -0.8086 3.8041 O 0 0 0 0 0 0 0.0590 -0.1708 2.9575 N 0 0 0 0 0 0 -3.1255 1.2296 2.0796 N 0 0 0 0 0 0 4.2772 -2.0215 -3.1556 H 0 0 0 0 0 0 3.3418 0.2384 -2.9948 H 0 0 0 0 0 0 4.0091 -2.4723 1.1093 H 0 0 0 0 0 0 4.9703 -3.9441 -1.9578 H 0 0 0 0 0 0 3.4396 -0.6041 2.2719 H 0 0 0 0 0 0 3.0964 2.2524 -1.6070 H 0 0 0 0 0 0 1.6233 0.5762 0.9669 H 0 0 0 0 0 0 -3.4183 0.8874 1.1725 H 0 0 0 0 0 0 -3.9234 1.1102 2.6964 H 0 0 0 0 0 0 -0.8308 2.7102 0.8915 N 0 3 0 0 0 0 -0.4351 3.3622 0.2275 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 23 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 14 1 0 0 0 12 29 2 0 0 0 13 29 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC03974138 > 53.5723 > 0.000149161 > 1 > ZINC03974138-1847 $$$$ ZINC03974142 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.1460 -1.8983 0.8918 C 0 0 0 0 0 0 3.3593 -0.6401 1.5162 O 0 0 0 0 0 0 2.2704 0.1782 1.7292 C 0 0 0 0 0 0 0.9595 -0.0870 1.2607 C 0 0 0 0 0 0 -0.0909 0.8215 1.5181 C 0 0 0 0 0 0 0.1613 1.9865 2.2781 C 0 0 0 0 0 0 1.4615 2.2573 2.7403 C 0 0 0 0 0 0 2.5052 1.3593 2.4588 C 0 0 0 0 0 0 3.7636 1.6226 2.8976 O 0 0 0 0 0 0 -1.4462 0.5287 0.9981 C 0 0 0 0 0 0 -2.1800 1.2416 0.1998 N 0 0 0 0 0 0 -1.4363 2.3200 -0.2423 N 0 0 0 0 0 0 -1.9662 3.2514 -1.0633 C 0 0 0 0 0 0 -3.6037 3.8118 -2.1348 H 0 0 0 0 0 0 -1.1229 4.3748 -1.4867 C 0 0 0 0 0 0 -1.4281 5.2464 -2.5749 C 0 0 0 0 0 0 -0.5159 6.1695 -2.6896 N 0 0 0 0 0 0 0.4088 5.8798 -1.6728 O 0 0 0 0 0 0 0.0027 4.7537 -0.9362 N 0 0 0 0 0 0 -2.5533 5.2057 -3.4124 N 0 0 0 0 0 0 2.7903 -1.7804 -0.1325 H 0 0 0 0 0 0 4.0890 -2.4439 0.8507 H 0 0 0 0 0 0 2.4376 -2.5090 1.4535 H 0 0 0 0 0 0 0.7487 -0.9826 0.6951 H 0 0 0 0 0 0 -0.6354 2.6736 2.5288 H 0 0 0 0 0 0 1.6641 3.1463 3.3219 H 0 0 0 0 0 0 4.3472 0.9102 2.6683 H 0 0 0 0 0 0 -1.8743 -0.4174 1.3350 H 0 0 0 0 0 0 -0.4759 2.4246 0.0769 H 0 0 0 0 0 0 -2.3093 4.7778 -4.2994 H 0 0 0 0 0 0 -2.7766 6.1580 -3.6876 H 0 0 0 0 0 0 -3.2496 3.1342 -1.4577 N 0 3 0 0 0 0 -3.8211 2.3642 -1.1369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 15 1 0 0 0 13 32 2 0 0 0 14 32 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC03974142 > 50.3877 > 0.000147423 > 1 > ZINC03974142-1848 $$$$ ZINC03974355 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 4.5663 0.4239 -3.0489 C 0 0 0 0 0 0 3.4853 1.3467 -3.0526 O 0 0 0 0 0 0 2.3493 1.0140 -2.3471 C 0 0 0 0 0 0 2.0343 -0.3121 -1.9725 C 0 0 0 0 0 0 0.8757 -0.6177 -1.2213 C 0 0 0 0 0 0 -0.0068 0.4407 -0.8708 C 0 0 0 0 0 0 0.2922 1.7595 -1.2769 C 0 0 0 0 0 0 1.4644 2.0589 -2.0092 C 0 0 0 0 0 0 1.8074 3.3303 -2.4187 O 0 0 0 0 0 0 0.9516 4.4104 -2.0770 C 0 0 0 0 0 0 -1.2425 0.2181 -0.0960 N 0 3 0 0 0 0 -2.2527 0.8030 -0.4697 O 0 0 0 0 0 0 -1.1993 -0.5148 0.8854 O 0 5 0 0 0 0 0.5800 -2.0380 -0.8781 C 0 0 0 0 0 0 1.3679 -2.9575 -0.4848 N 0 0 0 0 0 0 2.6876 -2.6964 -0.1170 N 0 0 0 0 0 0 3.7211 -3.4943 -0.4315 C 0 0 0 0 0 0 4.8736 -3.0324 0.0132 N 0 0 0 0 0 0 4.5111 -1.8731 0.6681 N 0 0 0 0 0 0 3.2242 -1.6757 0.6061 N 0 0 0 0 0 0 3.5462 -4.6537 -1.1632 N 0 0 0 0 0 0 4.3479 -0.4461 -3.6690 H 0 0 0 0 0 0 5.4516 0.9068 -3.4622 H 0 0 0 0 0 0 4.8131 0.0936 -2.0382 H 0 0 0 0 0 0 2.6869 -1.1199 -2.2655 H 0 0 0 0 0 0 -0.4026 2.5370 -0.9989 H 0 0 0 0 0 0 1.3712 5.3373 -2.4682 H 0 0 0 0 0 0 -0.0401 4.2882 -2.5145 H 0 0 0 0 0 0 0.8609 4.5214 -0.9957 H 0 0 0 0 0 0 -0.4709 -2.3118 -1.0043 H 0 0 0 0 0 0 2.6082 -5.0082 -1.2675 H 0 0 0 0 0 0 4.3073 -5.3119 -1.2072 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M CHG 2 11 1 13 -1 M END > ZINC03974355 > -4.58342 > 9.17833e-05 > 1 > ZINC03974355-1849 $$$$ ZINC03974592 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.1843 -2.4848 -3.0972 C 0 0 0 0 0 0 -1.0998 -1.1340 -2.5925 N 0 0 3 0 0 0 -2.1640 -0.4709 -2.1107 N 0 0 0 0 0 0 -1.5872 0.6805 -1.7978 C 0 0 0 0 0 0 -0.2437 0.7112 -2.0567 N 0 0 0 0 0 0 0.0533 -0.4396 -2.5686 N 0 0 0 0 0 0 -2.3526 1.7989 -1.1463 C 0 0 1 0 0 0 -3.4060 1.6933 -1.4112 H 0 0 0 0 0 0 -2.2319 1.7787 0.3858 C 0 0 0 0 0 0 -2.8429 2.9845 0.9398 N 0 0 0 0 0 0 -3.4091 2.9524 2.0897 C 0 0 0 0 0 0 -3.3964 1.8722 3.1175 C 0 0 0 0 0 0 -2.1880 1.2169 3.4477 C 0 0 0 0 0 0 -2.1420 0.1984 4.4264 C 0 0 0 0 0 0 -3.3313 -0.1591 5.0973 C 0 0 0 0 0 0 -4.5368 0.4975 4.7982 C 0 0 0 0 0 0 -4.5713 1.5079 3.8225 C 0 0 0 0 0 0 -0.8698 -0.4786 4.7440 N 0 3 0 0 0 0 0.1361 -0.1570 4.1168 O 0 0 0 0 0 0 -0.8673 -1.3399 5.6199 O 0 5 0 0 0 0 -1.9512 3.0926 -1.5482 O 0 0 0 0 0 0 -1.2300 -2.4618 -4.1854 H 0 0 0 0 0 0 -0.3062 -3.0497 -2.7846 H 0 0 0 0 0 0 -2.0782 -2.9736 -2.7092 H 0 0 0 0 0 0 -2.6937 0.8596 0.7551 H 0 0 0 0 0 0 -1.1759 1.7436 0.6586 H 0 0 0 0 0 0 -3.9817 3.8325 2.3950 H 0 0 0 0 0 0 -1.2776 1.5117 2.9504 H 0 0 0 0 0 0 -3.3254 -0.9323 5.8498 H 0 0 0 0 0 0 -5.4468 0.2330 5.3165 H 0 0 0 0 0 0 -2.2406 3.6190 -0.8067 H 0 0 0 0 0 0 -5.7713 2.1111 3.5854 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 21 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 31 1 0 0 0 M CHG 3 18 1 20 -1 32 -1 M END > ZINC03974592 > 7_R_21_4_9_8 > 7.7663 > 0.000170004 > 1 > 7_R_21_4_9_8 > 7_R_21_4_9_8 > ZINC03974592-1850 $$$$ ZINC03974596 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.3310 0.3839 4.8763 C 0 0 0 0 0 0 -0.5215 1.0424 3.6049 N 0 0 3 0 0 0 -0.8223 0.3740 2.4783 N 0 0 0 0 0 0 -0.8832 1.3890 1.6272 C 0 0 0 0 0 0 -0.6101 2.6020 2.1973 N 0 0 0 0 0 0 -0.3889 2.3726 3.4513 N 0 0 0 0 0 0 -1.1496 1.1731 0.1629 C 0 0 2 0 0 0 -1.7368 0.2597 0.0582 H 0 0 0 0 0 0 0.1434 1.0151 -0.6518 C 0 0 0 0 0 0 -0.1883 0.8746 -2.0642 N 0 0 0 0 0 0 0.6719 1.1455 -2.9767 C 0 0 0 0 0 0 2.1239 1.4741 -2.8625 C 0 0 0 0 0 0 2.9571 0.7827 -1.9529 C 0 0 0 0 0 0 4.3345 1.0761 -1.8364 C 0 0 0 0 0 0 4.8941 2.0717 -2.6650 C 0 0 0 0 0 0 4.0903 2.7459 -3.5990 C 0 0 0 0 0 0 2.7216 2.4465 -3.7050 C 0 0 0 0 0 0 5.1753 0.3473 -0.8668 N 0 3 0 0 0 0 4.6398 -0.4838 -0.1371 O 0 0 0 0 0 0 6.3767 0.6001 -0.8258 O 0 5 0 0 0 0 -1.8881 2.2053 -0.4556 O 0 0 0 0 0 0 -0.7189 1.0121 5.6782 H 0 0 0 0 0 0 -0.8573 -0.5705 4.8852 H 0 0 0 0 0 0 0.7326 0.2107 5.0372 H 0 0 0 0 0 0 0.7886 1.8800 -0.4743 H 0 0 0 0 0 0 0.6665 0.1313 -0.2866 H 0 0 0 0 0 0 0.3163 1.1378 -4.0108 H 0 0 0 0 0 0 2.5420 -0.0044 -1.3473 H 0 0 0 0 0 0 5.9429 2.3160 -2.5983 H 0 0 0 0 0 0 4.5175 3.4983 -4.2456 H 0 0 0 0 0 0 -1.6024 2.1515 -1.3639 H 0 0 0 0 0 0 2.0049 3.1260 -4.6460 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 21 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 31 1 0 0 0 M CHG 3 18 1 20 -1 32 -1 M END > ZINC03974596 > 7_S_21_4_9_8 > 9.63492 > 9.92103e-05 > 1 > 7_S_21_4_9_8 > 7_S_21_4_9_8 > ZINC03974596-1851 $$$$ ZINC03975057 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -1.9018 0.9833 6.3481 C 0 0 0 0 0 0 -2.9351 0.8785 5.2996 N 0 0 0 0 0 0 -2.5770 1.0156 3.9971 C 0 0 0 0 0 0 -1.4019 1.1687 3.6414 O 0 0 0 0 0 0 -3.6378 1.0155 2.8706 C 0 0 1 0 0 0 -3.2635 0.1385 1.6875 C 0 0 0 0 0 0 -1.6800 -0.5181 -0.1078 C 0 0 1 0 0 0 -2.3119 -0.0887 -0.8884 H 0 0 0 0 0 0 -0.2103 -0.1848 -0.3666 C 0 0 1 0 0 0 0.4213 -0.6777 0.3772 H 0 0 0 0 0 0 0.1901 -0.6615 -1.7662 C 0 0 2 0 0 0 -0.3851 -0.1425 -2.5361 H 0 0 0 0 0 0 -0.0679 -2.1920 -1.8348 C 0 0 1 0 0 0 0.5996 -2.7014 -1.1355 H 0 0 0 0 0 0 -1.4319 -2.4388 -1.4632 O 0 0 0 0 0 0 -1.7855 -2.0625 -0.1721 C 0 0 2 0 0 0 -1.1292 -2.5617 0.5471 H 0 0 0 0 0 0 -3.1006 -2.4781 0.1041 O 0 0 0 0 0 0 0.1137 -2.7900 -3.2413 C 0 0 0 0 0 0 0.2117 -4.1942 -3.1191 O 0 0 0 0 0 0 1.5605 -0.3204 -1.8761 O 0 0 0 0 0 0 -0.0122 1.2083 -0.2341 O 0 0 0 0 0 0 -4.9878 0.5551 3.4490 C 0 0 0 0 0 0 -5.9100 0.2997 2.6786 O 0 0 0 0 0 0 -5.1514 0.4428 4.7676 N 0 0 0 0 0 0 -4.2076 0.6094 5.7054 C 0 0 0 0 0 0 -4.5179 0.4808 6.8841 O 0 0 0 0 0 0 -2.2401 1.6128 7.1740 H 0 0 0 0 0 0 -1.6806 -0.0032 6.7584 H 0 0 0 0 0 0 -0.9588 1.4168 6.0116 H 0 0 0 0 0 0 -4.0352 -0.4828 1.2348 H 0 0 0 0 0 0 -3.7682 2.0390 2.5173 H 0 0 0 0 0 0 -3.1651 -3.3944 -0.1453 H 0 0 0 0 0 0 -0.7117 -2.5170 -3.9007 H 0 0 0 0 0 0 1.0342 -2.4274 -3.7005 H 0 0 0 0 0 0 0.2714 -4.5858 -3.9801 H 0 0 0 0 0 0 1.8990 -0.5913 -2.7199 H 0 0 0 0 0 0 0.8388 1.3777 -0.6361 H 0 0 0 0 0 0 -6.0709 0.1979 5.1077 H 0 0 0 0 0 0 -2.0793 0.1228 1.1553 N 0 3 0 0 0 0 -1.3533 0.7574 1.5105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 26 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 23 1 0 0 0 5 32 1 0 0 0 5 6 1 0 0 0 6 31 1 0 0 0 6 40 2 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 7 9 1 0 0 0 7 40 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 22 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 27 2 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC03975057 > 5_S_3_23_6_32 > 7_S_40_16_9_8 > 9_S_22_11_7_10 > 11_R_21_13_9_12 > 13_S_15_11_19_14 > 16_S_15_18_7_17 > -10.8294 > 0.000118614 > 1 > 5_S_3_23_6_32 > 7_S_40_16_9_8 > 9_S_22_11_7_10 > 11_R_21_13_9_12 > 13_S_15_11_19_14 > 16_S_15_18_7_17 > 5_S_3_23_6_32 > 7_S_40_16_9_8 > 9_S_22_11_7_10 > 11_R_21_13_9_12 > 13_S_15_11_19_14 > 16_S_15_18_7_17 > ZINC03975057-1852 $$$$ ZINC03975057 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -4.3512 -0.7361 5.8343 C 0 0 0 0 0 0 -4.4641 0.1270 4.6427 N 0 0 0 0 0 0 -3.3218 0.6527 4.1219 C 0 0 0 0 0 0 -2.2349 0.5221 4.6945 O 0 0 0 0 0 0 -3.3460 1.4254 2.7869 C 0 0 1 0 0 0 -2.8356 0.5191 1.6789 C 0 0 0 0 0 0 -1.6832 0.6226 1.1536 N 0 0 0 0 0 0 -1.3216 -0.3484 0.1301 C 0 0 1 0 0 0 -2.1931 -0.7273 -0.4116 H 0 0 0 0 0 0 -0.3547 0.3078 -0.8739 C 0 0 1 0 0 0 0.4949 0.7363 -0.3381 H 0 0 0 0 0 0 0.1399 -0.7217 -1.8967 C 0 0 2 0 0 0 -0.6982 -1.0830 -2.4962 H 0 0 0 0 0 0 0.7869 -1.9093 -1.1441 C 0 0 1 0 0 0 1.6651 -1.5627 -0.5946 H 0 0 0 0 0 0 -0.1888 -2.4318 -0.2430 O 0 0 0 0 0 0 -0.5863 -1.5614 0.7674 C 0 0 2 0 0 0 0.2884 -1.2380 1.3383 H 0 0 0 0 0 0 -1.4371 -2.2406 1.6627 O 0 0 0 0 0 0 1.1732 -3.0792 -2.0673 C 0 0 0 0 0 0 2.1004 -3.9240 -1.4118 O 0 0 0 0 0 0 1.0623 -0.0412 -2.7386 O 0 0 0 0 0 0 -0.9850 1.3336 -1.6176 O 0 0 0 0 0 0 -4.7928 1.8410 2.4797 C 0 0 0 0 0 0 -5.0257 2.6834 1.6156 O 0 0 0 0 0 0 -5.8070 1.2739 3.1394 N 0 0 0 0 0 0 -5.7055 0.4158 4.1634 C 0 0 0 0 0 0 -6.7360 -0.0484 4.6450 O 0 0 0 0 0 0 -4.2951 -0.1226 6.7342 H 0 0 0 0 0 0 -5.1908 -1.4232 5.9522 H 0 0 0 0 0 0 -3.4584 -1.3634 5.8022 H 0 0 0 0 0 0 -3.5432 -0.2589 1.3744 H 0 0 0 0 0 0 -2.7177 2.3133 2.8617 H 0 0 0 0 0 0 -0.9212 -2.9147 2.0787 H 0 0 0 0 0 0 0.2892 -3.6423 -2.3706 H 0 0 0 0 0 0 1.6496 -2.7120 -2.9764 H 0 0 0 0 0 0 2.1842 -4.7306 -1.8982 H 0 0 0 0 0 0 1.3601 -0.6308 -3.4144 H 0 0 0 0 0 0 -0.3535 1.5634 -2.2876 H 0 0 0 0 0 0 -6.7395 1.5294 2.8547 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 27 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 24 1 0 0 0 5 33 1 0 0 0 5 6 1 0 0 0 6 32 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 27 28 2 0 0 0 M END > ZINC03975057 > 5_S_3_24_6_33 > 8_S_7_17_10_9 > 10_S_23_12_8_11 > 12_R_22_14_10_13 > 14_S_16_12_20_15 > 17_S_16_19_8_18 > -4.25427 > 6.04019e-05 > 1 > 5_S_3_24_6_33 > 8_S_7_17_10_9 > 10_S_23_12_8_11 > 12_R_22_14_10_13 > 14_S_16_12_20_15 > 17_S_16_19_8_18 > 5_S_3_24_6_33 > 8_S_7_17_10_9 > 10_S_23_12_8_11 > 12_R_22_14_10_13 > 14_S_16_12_20_15 > 17_S_16_19_8_18 > ZINC03975057-1853 $$$$ ZINC03976226 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.4296 0.4242 -3.3205 C 0 0 0 0 0 0 0.6078 0.8250 -2.2948 C 0 0 0 0 0 0 0.4220 1.9806 -1.4459 C 0 0 0 0 0 0 1.3368 2.3303 -0.5222 C 0 0 0 0 0 0 2.5559 1.5673 -0.3300 C 0 0 0 0 0 0 3.4473 1.8737 0.5533 N 0 0 0 0 0 0 4.5892 1.0988 0.7220 C 0 0 0 0 0 0 4.8480 0.0115 -0.0618 C 0 0 0 0 0 0 3.8809 -0.3152 -1.1352 C 0 0 0 0 0 0 4.0950 -1.1848 -1.9888 O 0 0 0 0 0 0 2.7364 0.4401 -1.1813 N 0 0 0 0 0 0 1.7374 0.1132 -2.1347 C 0 0 0 0 0 0 6.0770 -0.8179 0.2279 C 0 0 0 0 0 0 6.4872 -1.9729 -0.1397 N 0 0 0 0 0 0 5.4754 -2.7875 -0.7411 O 0 0 0 0 0 0 5.3743 1.5703 1.7736 N 0 0 0 0 0 0 5.0599 2.5321 2.8174 C 0 0 0 0 0 0 5.3039 1.8767 4.1791 C 0 0 0 0 0 0 6.6304 1.3751 4.1974 O 0 0 0 0 0 0 -1.1685 1.2129 -3.4651 H 0 0 0 0 0 0 0.0413 0.2228 -4.2834 H 0 0 0 0 0 0 -0.9510 -0.4777 -2.9986 H 0 0 0 0 0 0 -0.4708 2.5798 -1.5526 H 0 0 0 0 0 0 1.1372 3.2042 0.0795 H 0 0 0 0 0 0 1.9246 -0.7670 -2.7353 H 0 0 0 0 0 0 6.7453 -0.3056 0.9229 H 0 0 0 0 0 0 5.0239 -2.1951 -1.3500 H 0 0 0 0 0 0 6.2047 1.0580 2.0575 H 0 0 0 0 0 0 5.7024 3.4048 2.6947 H 0 0 0 0 0 0 4.0301 2.8845 2.7552 H 0 0 0 0 0 0 5.1655 2.6013 4.9829 H 0 0 0 0 0 0 4.5980 1.0612 4.3462 H 0 0 0 0 0 0 6.7985 0.9863 5.0441 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03976226 > 53.9707 > 0.000106145 > 1 > ZINC03976226-1854 $$$$ ZINC03976813 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.7472 6.3271 0.9127 C 0 0 0 0 0 0 0.7249 6.3443 0.5262 C 0 0 0 0 0 0 1.4084 5.3253 -0.0670 C 0 0 0 0 0 0 0.8731 4.0600 -0.4200 N 0 0 0 0 0 0 1.5934 3.1670 -1.1244 N 0 0 0 0 0 0 0.7342 2.1606 -1.2080 C 0 0 0 0 0 0 -0.4620 2.4257 -0.5932 N 0 0 0 0 0 0 -0.3656 3.6176 -0.1019 N 0 0 0 0 0 0 1.0203 0.8826 -1.9004 N 0 3 0 0 0 0 2.1028 0.7428 -2.4639 O 0 0 0 0 0 0 0.1528 0.0104 -1.8892 O 0 5 0 0 0 0 1.3175 7.5593 0.8485 N 0 0 0 0 0 0 2.6609 7.8227 0.6226 N 0 0 0 0 0 0 3.2060 9.0338 0.8350 C 0 0 0 0 0 0 2.5319 9.9810 1.2522 O 0 0 0 0 0 0 4.7120 9.2276 0.5509 C 0 0 0 0 0 0 5.2389 8.0056 -0.1209 C 0 0 0 0 0 0 5.4476 6.8817 0.5802 N 0 0 0 0 0 0 5.0640 5.9435 -0.2836 N 0 5 0 0 0 0 4.9797 6.4660 -1.5125 N 0 0 0 0 0 0 5.1034 7.7957 -1.4396 N 0 0 0 0 0 0 -0.9349 5.5583 1.6629 H 0 0 0 0 0 0 -1.0766 7.2783 1.3320 H 0 0 0 0 0 0 -1.3685 6.1238 0.0399 H 0 0 0 0 0 0 2.4571 5.3932 -0.3351 H 0 0 0 0 0 0 0.8005 8.3234 1.2641 H 0 0 0 0 0 0 3.2572 7.0410 0.2956 H 0 0 0 0 0 0 4.8383 10.1178 -0.0634 H 0 0 0 0 0 0 5.2180 9.4210 1.4956 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 12 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M CHG 3 9 1 11 -1 19 -1 M END > ZINC03976813 > 4.52254 > 0.000123061 > 1 > ZINC03976813-1855 $$$$ ZINC03976829 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -5.2494 2.7187 6.8740 C 0 0 0 0 0 0 -4.8270 3.9859 7.0555 C 0 0 0 0 0 0 -3.7019 4.6310 6.3810 C 0 0 0 0 0 0 -2.9298 4.2962 5.3957 N 0 0 0 0 0 0 -3.1306 3.1736 4.7053 N 0 0 0 0 0 0 -2.3446 2.7520 3.6961 C 0 0 0 0 0 0 -2.7439 1.6196 2.9536 C 0 0 0 0 0 0 -1.9472 1.1490 1.8904 C 0 0 0 0 0 0 -0.7465 1.8098 1.5723 C 0 0 0 0 0 0 -0.3353 2.9394 2.3042 C 0 0 0 0 0 0 -1.1348 3.4092 3.3656 C 0 0 0 0 0 0 0.2445 1.2037 0.2096 S 0 0 0 0 0 0 0.3494 -0.2584 0.2925 O 0 0 0 0 0 0 1.4353 2.0519 0.0725 O 0 0 0 0 0 0 -0.7325 1.5456 -1.1369 N 0 0 0 0 0 0 -3.5716 5.9327 7.0927 C 0 0 0 0 0 0 -2.7357 6.8115 6.8830 O 0 0 0 0 0 0 -4.5425 5.9875 8.0139 N 0 0 0 0 0 0 -5.3251 4.8479 8.0008 N 0 0 0 0 0 0 -4.8031 2.0285 6.1779 H 0 0 0 0 0 0 -6.0705 2.3312 7.4598 H 0 0 0 0 0 0 -3.9691 2.6376 4.8791 H 0 0 0 0 0 0 -3.6624 1.1022 3.1882 H 0 0 0 0 0 0 -2.2434 0.2844 1.3143 H 0 0 0 0 0 0 0.5886 3.4395 2.0529 H 0 0 0 0 0 0 -0.8092 4.2764 3.9225 H 0 0 0 0 0 0 -0.3654 1.0257 -1.9307 H 0 0 0 0 0 0 -0.6940 2.5460 -1.3182 H 0 0 0 0 0 0 -4.7496 6.7485 8.6450 H 0 0 0 0 0 0 -5.6839 4.4934 8.8787 H 0 0 0 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC03976829 > 59.0143 > 0.000129705 > 1 > ZINC03976829-1856 $$$$ ZINC03977050 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.9202 11.6542 2.5026 C 0 0 0 0 0 0 2.1612 11.3122 1.1448 O 0 0 0 0 0 0 1.4417 10.2737 0.5913 C 0 0 0 0 0 0 0.3756 9.6039 1.2374 C 0 0 0 0 0 0 -0.3136 8.5635 0.5805 C 0 0 0 0 0 0 0.0884 8.1584 -0.7122 C 0 0 0 0 0 0 1.1489 8.8204 -1.3741 C 0 0 0 0 0 0 1.8037 9.8814 -0.7122 C 0 0 0 0 0 0 2.8168 10.5523 -1.3249 O 0 0 0 0 0 0 1.5739 8.5004 -2.6454 O 0 0 0 0 0 0 1.1439 7.2773 -3.2229 C 0 0 0 0 0 0 -1.4496 7.9049 1.2636 C 0 0 0 0 0 0 -2.6887 7.8295 0.8849 N 0 0 0 0 0 0 -2.8563 8.6016 -0.2504 N 0 0 0 0 0 0 -4.0483 8.6785 -0.8798 C 0 0 0 0 0 0 -5.0055 7.4107 0.4286 H 0 0 0 0 0 0 -4.1495 9.5019 -2.0895 C 0 0 0 0 0 0 -5.3793 9.9430 -2.6639 C 0 0 0 0 0 0 -5.1560 10.6211 -3.7537 N 0 0 0 0 0 0 -3.7568 10.6409 -3.8764 O 0 0 0 0 0 0 -3.1544 9.9318 -2.8229 N 0 0 0 0 0 0 -6.6790 9.6788 -2.2059 N 0 0 0 0 0 0 0.9074 12.0330 2.6450 H 0 0 0 0 0 0 2.0858 10.8036 3.1654 H 0 0 0 0 0 0 2.6104 12.4430 2.8026 H 0 0 0 0 0 0 0.0694 9.8883 2.2335 H 0 0 0 0 0 0 -0.4219 7.3345 -1.1885 H 0 0 0 0 0 0 3.1831 11.2011 -0.7400 H 0 0 0 0 0 0 1.3632 6.4280 -2.5743 H 0 0 0 0 0 0 0.0774 7.2970 -3.4491 H 0 0 0 0 0 0 1.6753 7.1194 -4.1617 H 0 0 0 0 0 0 -1.2022 7.4259 2.2130 H 0 0 0 0 0 0 -2.0598 9.1065 -0.6319 H 0 0 0 0 0 0 -7.2980 9.6491 -3.0112 H 0 0 0 0 0 0 -7.0344 10.4750 -1.6873 H 0 0 0 0 0 0 -5.1005 7.9900 -0.3948 N 0 3 0 0 0 0 -6.0069 8.1256 -0.8451 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 17 1 0 0 0 15 36 2 0 0 0 16 36 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03977050 > 57.7993 > 9.90546e-05 > 1 > ZINC03977050-1857 $$$$ ZINC03977109 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.7843 4.2615 -1.5172 C 0 0 0 0 0 0 0.4002 4.4445 -1.2694 O 0 0 0 0 0 0 -0.4927 3.9807 -2.1596 C 0 0 0 0 0 0 -0.1839 3.3825 -3.1900 O 0 0 0 0 0 0 -1.9081 4.2577 -1.7687 C 0 0 0 0 0 0 -2.2382 4.9167 -0.5601 C 0 0 0 0 0 0 -3.5840 5.1641 -0.2232 C 0 0 0 0 0 0 -4.6202 4.7504 -1.0845 C 0 0 0 0 0 0 -4.2970 4.1099 -2.3013 C 0 0 0 0 0 0 -2.9518 3.8611 -2.6352 C 0 0 0 0 0 0 -6.0290 4.9953 -0.7020 C 0 0 0 0 0 0 -6.9676 4.1253 -0.4875 N 0 0 0 0 0 0 -6.4120 2.8606 -0.5411 N 0 0 0 0 0 0 -7.1661 1.7524 -0.3852 C 0 0 0 0 0 0 -9.0319 1.0317 0.0037 H 0 0 0 0 0 0 -6.5113 0.4419 -0.4602 C 0 0 0 0 0 0 -7.0829 -0.7733 0.0234 C 0 0 0 0 0 0 -6.2906 -1.7784 -0.2209 N 0 0 0 0 0 0 -5.1737 -1.2030 -0.8489 O 0 0 0 0 0 0 -5.3401 0.1859 -0.9858 N 0 0 0 0 0 0 -8.3341 -0.9460 0.6344 N 0 0 0 0 0 0 2.0805 4.7480 -2.4476 H 0 0 0 0 0 0 2.3688 4.6949 -0.7057 H 0 0 0 0 0 0 2.0307 3.2011 -1.5862 H 0 0 0 0 0 0 -1.4616 5.2436 0.1183 H 0 0 0 0 0 0 -3.8087 5.6731 0.7046 H 0 0 0 0 0 0 -5.0715 3.8186 -2.9980 H 0 0 0 0 0 0 -2.7164 3.3735 -3.5728 H 0 0 0 0 0 0 -6.3008 6.0461 -0.5846 H 0 0 0 0 0 0 -5.4152 2.7681 -0.7250 H 0 0 0 0 0 0 -8.2437 -0.9235 1.6443 H 0 0 0 0 0 0 -8.6507 -1.8940 0.4519 H 0 0 0 0 0 0 -8.4928 1.8779 -0.1829 N 0 3 0 0 0 0 -8.9250 2.7919 -0.1592 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 16 1 0 0 0 14 33 2 0 0 0 15 33 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC03977109 > 57.2081 > 0.000114807 > 1 > ZINC03977109-1858 $$$$ ZINC03977496 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 1.8596 5.5989 1.4633 C 0 0 0 0 0 0 1.3893 4.7185 0.4513 O 0 0 0 0 0 0 2.1096 3.5701 0.2052 C 0 0 0 0 0 0 3.2434 3.1528 0.9443 C 0 0 0 0 0 0 3.8979 1.9453 0.6235 C 0 0 0 0 0 0 3.4361 1.1385 -0.4381 C 0 0 0 0 0 0 2.3300 1.5764 -1.2000 C 0 0 0 0 0 0 1.6652 2.7662 -0.8609 C 0 0 0 0 0 0 0.5651 3.1445 -1.5631 O 0 0 0 0 0 0 4.1330 -0.1344 -0.7415 C 0 0 0 0 0 0 3.6350 -1.3214 -0.9121 N 0 0 0 0 0 0 2.2844 -1.2931 -0.6158 N 0 0 0 0 0 0 1.5200 -2.4017 -0.7517 C 0 0 0 0 0 0 1.6140 -4.4006 -1.2899 H 0 0 0 0 0 0 0.1993 -2.3234 -0.4724 N 0 0 0 0 0 0 -0.8116 -3.3397 -0.5324 N 0 3 0 0 0 0 -0.4570 -4.4576 -0.8846 O 0 0 0 0 0 0 -1.9291 -2.9635 -0.2157 O 0 5 0 0 0 0 1.8437 5.1239 2.4451 H 0 0 0 0 0 0 2.8695 5.9517 1.2490 H 0 0 0 0 0 0 1.2101 6.4732 1.5113 H 0 0 0 0 0 0 3.6264 3.7402 1.7658 H 0 0 0 0 0 0 4.7586 1.6446 1.2062 H 0 0 0 0 0 0 1.9852 1.0141 -2.0564 H 0 0 0 0 0 0 0.2879 4.0082 -1.2769 H 0 0 0 0 0 0 5.2184 -0.0528 -0.8272 H 0 0 0 0 0 0 1.9043 -0.4031 -0.3096 H 0 0 0 0 0 0 -0.2237 -1.4569 -0.1784 H 0 0 0 0 0 0 2.1259 -3.5308 -1.1644 N 0 3 0 0 0 0 3.1212 -3.5021 -1.3579 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 15 1 0 0 0 13 29 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 29 30 1 0 0 0 M CHG 3 16 1 18 -1 29 1 M END > ZINC03977496 > 20.6787 > 0.00011311 > 1 > ZINC03977496-1859 $$$$ ZINC03977556 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -3.8389 -0.3343 -2.2701 C 0 0 0 0 0 0 -3.3312 -0.5346 -0.9165 N 0 0 0 0 0 0 -2.0084 -0.2909 -0.5324 C 0 0 0 0 0 0 -0.9028 0.1661 -1.2684 C 0 0 0 0 0 0 0.3211 0.3115 -0.5724 C 0 0 0 0 0 0 0.4157 0.0106 0.8171 C 0 0 0 0 0 0 -0.7172 -0.4610 1.5257 C 0 0 0 0 0 0 -1.9185 -0.5941 0.8089 C 0 0 0 0 0 0 -3.1891 -1.0159 1.2157 N 0 0 0 0 0 0 -4.0332 -0.9701 0.1570 C 0 0 0 0 0 0 -5.2268 -1.2528 0.1735 O 0 0 0 0 0 0 -3.5165 -1.4277 2.5771 C 0 0 0 0 0 0 1.6998 0.1630 1.5348 C 0 0 0 0 0 0 2.3802 1.2455 1.7530 N 0 0 0 0 0 0 1.6443 2.3361 1.3243 N 0 0 0 0 0 0 2.1385 3.5914 1.4501 C 0 0 0 0 0 0 3.7976 4.6402 2.1166 H 0 0 0 0 0 0 1.3894 4.6373 1.0331 N 0 0 0 0 0 0 1.6832 6.0417 1.0547 N 0 3 0 0 0 0 2.7682 6.3770 1.5125 O 0 0 0 0 0 0 0.7983 6.7509 0.6027 O 0 5 0 0 0 0 -3.2777 -0.9404 -2.9815 H 0 0 0 0 0 0 -4.8903 -0.6182 -2.3501 H 0 0 0 0 0 0 -3.7537 0.7127 -2.5603 H 0 0 0 0 0 0 -0.9836 0.3786 -2.3258 H 0 0 0 0 0 0 1.1973 0.6293 -1.1218 H 0 0 0 0 0 0 -0.6700 -0.7141 2.5763 H 0 0 0 0 0 0 -3.3726 -0.6014 3.2729 H 0 0 0 0 0 0 -4.5554 -1.7542 2.6578 H 0 0 0 0 0 0 -2.8840 -2.2599 2.8869 H 0 0 0 0 0 0 2.1217 -0.7637 1.9292 H 0 0 0 0 0 0 0.7283 2.1448 0.9332 H 0 0 0 0 0 0 0.4723 4.5024 0.6384 H 0 0 0 0 0 0 3.3640 3.7286 1.9904 N 0 3 0 0 0 0 3.8614 2.8941 2.2830 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 18 1 0 0 0 16 34 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 34 35 1 0 0 0 M CHG 3 19 1 21 -1 34 1 M END > ZINC03977556 > 65.1162 > 0.000100964 > 1 > ZINC03977556-1860 $$$$ ZINC03978648 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -4.0478 5.3222 -0.0227 C 0 0 0 0 0 0 -4.6801 4.1020 0.0495 C 0 0 0 0 0 0 -3.6270 3.1293 0.0907 C 0 0 0 0 0 0 -2.4260 3.7594 0.0220 C 0 0 0 0 0 0 -2.6804 5.1099 -0.0397 N 0 0 0 0 0 0 -1.9610 5.8200 -0.1172 H 0 0 0 0 0 0 -1.0884 3.1977 -0.0176 C 0 0 0 0 0 0 -0.0894 3.9138 -0.1010 O 0 0 0 0 0 0 -1.0445 1.6715 0.0472 C 0 0 0 0 0 0 -2.3591 0.9214 0.4040 C 0 0 1 0 0 0 -3.6975 1.6550 0.1590 C 0 0 0 0 0 0 -4.7871 1.0192 0.0731 N 0 0 0 0 0 0 -2.3971 -0.6659 -0.4365 Cl 0 0 0 0 0 0 0.0159 0.9937 -0.1287 N 0 0 0 0 0 0 -6.1775 3.8725 0.0644 C 0 0 1 0 0 0 -6.4297 3.1006 -0.6646 H 0 0 0 0 0 0 -6.7184 3.4833 1.4508 C 0 0 0 0 0 0 -8.1406 3.5503 1.4308 O 0 0 0 0 0 0 -6.9005 5.0347 -0.2671 O 0 0 0 0 0 0 -4.4680 6.3178 -0.0824 H 0 0 0 0 0 0 -4.6615 0.0156 0.1216 H 0 0 0 0 0 0 -0.1375 -0.0031 -0.0610 H 0 0 0 0 0 0 -2.3131 0.6985 1.4697 H 0 0 0 0 0 0 -6.3887 2.4829 1.7328 H 0 0 0 0 0 0 -6.3461 4.1728 2.2104 H 0 0 0 0 0 0 -8.4674 3.2319 2.2599 H 0 0 0 0 0 0 -7.7625 4.8459 0.0969 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 12 21 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 M END > ZINC03978648 > 15_S_19_17_2_16 > 35.385 > 0.000152702 > 1 > 10_R_13_9_11_23 > 15_S_19_17_2_16 > 10_R_13_9_11_23 > 15_S_19_17_2_16 > ZINC03978648-1861 $$$$ ZINC03978648 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -4.0914 5.2263 -0.1211 C 0 0 0 0 0 0 -4.7138 4.0080 0.0289 C 0 0 0 0 0 0 -3.6534 3.0450 0.1095 C 0 0 0 0 0 0 -2.4572 3.6841 0.0235 C 0 0 0 0 0 0 -2.7220 5.0263 -0.1179 N 0 0 0 0 0 0 -2.0088 5.7402 -0.2152 H 0 0 0 0 0 0 -1.1153 3.1322 0.0801 C 0 0 0 0 0 0 -0.1078 3.8419 0.0679 O 0 0 0 0 0 0 -1.0632 1.6151 0.1949 C 0 0 0 0 0 0 -2.3803 0.8223 0.0144 C 0 0 1 0 0 0 -3.6983 1.5751 0.2834 C 0 0 0 0 0 0 -4.7391 0.9425 0.6198 N 0 0 0 0 0 0 -2.4332 0.2144 -1.6662 Cl 0 0 0 0 0 0 0.0142 0.9823 0.4139 N 0 0 0 0 0 0 -6.2078 3.7780 0.0801 C 0 0 1 0 0 0 -6.4498 2.8653 -0.4671 H 0 0 0 0 0 0 -6.7470 3.6988 1.5175 C 0 0 0 0 0 0 -8.1640 3.6191 1.4605 O 0 0 0 0 0 0 -6.9343 4.8317 -0.5028 O 0 0 0 0 0 0 -4.5184 6.2142 -0.2362 H 0 0 0 0 0 0 -5.5506 1.5262 0.7437 H 0 0 0 0 0 0 0.7932 1.6265 0.4857 H 0 0 0 0 0 0 -2.3456 -0.0539 0.6621 H 0 0 0 0 0 0 -6.3417 2.8339 2.0441 H 0 0 0 0 0 0 -6.4587 4.5861 2.0845 H 0 0 0 0 0 0 -8.5010 3.5618 2.3436 H 0 0 0 0 0 0 -7.8161 4.6985 -0.1665 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 12 21 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 M END > ZINC03978648 > 15_S_19_17_2_16 > 33.7352 > 3.73442e-05 > 1 > 10_R_13_9_11_23 > 15_S_19_17_2_16 > 10_R_13_9_11_23 > 15_S_19_17_2_16 > ZINC03978648-1862 $$$$ ZINC03979003 3D Structure written by MMmdl. 30 29 0 0 1 0 999 V2000 1.5553 2.8092 -1.2049 C 0 0 0 0 0 0 1.4264 3.4992 0.1638 C 0 0 1 0 0 0 0.6498 2.9910 0.7392 H 0 0 0 0 0 0 2.7646 3.5219 0.9697 C 0 0 1 0 0 0 3.6120 3.3294 0.3105 H 0 0 0 0 0 0 3.0794 4.7720 1.8415 C 0 0 0 0 0 0 3.9704 5.8732 1.1994 C 0 0 1 0 0 0 5.0099 5.5406 1.2065 H 0 0 0 0 0 0 3.6238 6.3625 -0.2287 C 0 0 1 0 0 0 2.5704 6.6292 -0.3079 H 0 0 0 0 0 0 4.4659 7.5710 -0.6803 C 0 0 0 0 0 0 4.3266 7.7404 -2.0891 O 0 0 0 0 0 0 3.9462 5.3909 -1.1979 O 0 0 0 0 0 0 3.8404 6.9514 2.1020 O 0 0 0 0 0 0 1.8777 5.3415 2.3431 O 0 0 0 0 0 0 2.7010 2.4314 1.8655 O 0 0 0 0 0 0 0.8894 4.7664 -0.1440 O 0 0 0 0 0 0 0.3584 3.0328 -1.9439 O 0 0 0 0 0 0 1.7331 1.7400 -1.0763 H 0 0 0 0 0 0 2.3998 3.2122 -1.7669 H 0 0 0 0 0 0 3.6434 4.4438 2.7179 H 0 0 0 0 0 0 4.1448 8.4734 -0.1568 H 0 0 0 0 0 0 5.5197 7.4203 -0.4390 H 0 0 0 0 0 0 4.7547 8.5491 -2.3348 H 0 0 0 0 0 0 4.0852 5.9382 -1.9718 H 0 0 0 0 0 0 3.0057 6.7670 2.5344 H 0 0 0 0 0 0 1.2914 5.3783 1.5820 H 0 0 0 0 0 0 2.1212 2.6934 2.5694 H 0 0 0 0 0 0 0.3854 4.5733 -0.9368 H 0 0 0 0 0 0 0.4291 2.5784 -2.7724 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 14 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 24 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03979003 > 2_S_17_4_1_3 > 4_S_16_6_2_5 > 7_R_14_6_9_8 > 9_R_13_7_11_10 > 26.4536 > 9.09605e-05 > 1 > 2_S_17_4_1_3 > 4_S_16_6_2_5 > 7_R_14_6_9_8 > 9_R_13_7_11_10 > 2_S_17_4_1_3 > 4_S_16_6_2_5 > 7_R_14_6_9_8 > 9_R_13_7_11_10 > ZINC03979003-1863 $$$$ ZINC03979372 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.9217 0.0973 -2.6086 C 0 0 0 0 0 0 -2.8509 -0.1114 -1.4236 C 0 0 0 0 0 0 -4.1581 -0.5883 -1.6621 C 0 0 0 0 0 0 -5.0552 -0.7829 -0.5951 C 0 0 0 0 0 0 -4.6667 -0.4878 0.7296 C 0 0 0 0 0 0 -3.3537 -0.0273 0.9755 C 0 0 0 0 0 0 -2.4507 0.1654 -0.0897 C 0 0 0 0 0 0 -0.7901 0.7390 0.3198 S 0 0 0 0 0 0 -0.6837 0.8789 1.7779 O 0 0 0 0 0 0 -0.3916 1.8319 -0.5761 O 0 0 0 0 0 0 0.1868 -0.5953 -0.0724 N 0 0 0 0 0 0 -5.5822 -0.7207 1.7976 N 0 0 0 0 0 0 -5.8877 0.3114 2.6482 C 0 0 0 0 0 0 -5.4520 1.4586 2.5197 O 0 0 0 0 0 0 -6.8597 -0.0374 3.8073 C 0 0 0 0 0 0 -7.1804 0.7825 4.6746 O 0 0 0 0 0 0 -7.4189 -1.4666 3.8320 C 0 0 0 0 0 0 -8.2071 -1.8349 4.7084 O 0 0 0 0 0 0 -6.9777 -2.3822 2.7656 C 0 0 0 0 0 0 -6.1396 -1.9924 1.8591 N 0 0 0 0 0 0 -7.5118 -3.7880 2.7346 C 0 0 0 0 0 0 -0.9908 -0.4542 -2.4817 H 0 0 0 0 0 0 -2.3784 -0.2413 -3.5386 H 0 0 0 0 0 0 -1.6837 1.1550 -2.7253 H 0 0 0 0 0 0 -4.4830 -0.8071 -2.6694 H 0 0 0 0 0 0 -6.0502 -1.1518 -0.7995 H 0 0 0 0 0 0 -3.0351 0.1900 1.9845 H 0 0 0 0 0 0 0.0793 -1.2974 0.6554 H 0 0 0 0 0 0 1.1507 -0.2720 -0.1158 H 0 0 0 0 0 0 -7.1052 -4.3544 1.8962 H 0 0 0 0 0 0 -7.2560 -4.3183 3.6525 H 0 0 0 0 0 0 -8.5984 -3.7863 2.6426 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC03979372 > 40.872 > 0.00010242 > 1 > ZINC03979372-1864 $$$$ ZINC03983516 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.8820 1.3337 -0.7993 C 0 0 0 0 0 0 0.0775 1.2859 0.3542 C 0 0 0 0 0 0 0.4306 0.5647 1.4343 N 0 0 0 0 0 0 1.6088 -0.1236 1.3915 C 0 0 0 0 0 0 2.4180 -0.0765 0.2046 C 0 0 0 0 0 0 2.0445 0.6562 -0.8847 N 0 0 0 0 0 0 3.7287 -0.8066 0.0546 C 0 0 0 0 0 0 4.7849 -0.1673 0.1185 O 0 0 0 0 0 0 3.6936 -2.1359 -0.2280 N 0 0 0 0 0 0 2.4939 -2.9351 -0.5077 C 0 0 0 0 0 0 2.2088 -3.9121 0.6472 C 0 0 0 0 0 0 3.4622 -4.6469 1.2034 C 0 0 0 0 0 0 4.7867 -3.8420 1.1151 C 0 0 0 0 0 0 4.8898 -2.9763 -0.1475 C 0 0 0 0 0 0 3.2156 -5.0827 2.6547 C 0 0 0 0 0 0 3.2150 -6.2717 2.9617 O 0 0 0 0 0 0 3.0037 -4.1262 3.5519 N 0 0 0 0 0 0 1.9700 -0.9109 2.6454 C 0 0 0 0 0 0 3.0348 -1.5639 2.7243 O 0 0 0 0 0 0 0.5879 1.9163 -1.6594 H 0 0 0 0 0 0 -0.8539 1.8291 0.4100 H 0 0 0 0 0 0 1.6123 -2.3256 -0.7066 H 0 0 0 0 0 0 2.6651 -3.4987 -1.4250 H 0 0 0 0 0 0 1.4774 -4.6519 0.3220 H 0 0 0 0 0 0 1.6973 -3.3623 1.4351 H 0 0 0 0 0 0 3.5970 -5.5468 0.6025 H 0 0 0 0 0 0 5.6333 -4.5266 1.1660 H 0 0 0 0 0 0 4.8974 -3.1821 1.9772 H 0 0 0 0 0 0 4.9598 -3.6049 -1.0352 H 0 0 0 0 0 0 5.8102 -2.3909 -0.1195 H 0 0 0 0 0 0 2.9995 -3.1255 3.2544 H 0 0 0 0 0 0 2.7903 -4.3439 4.5056 H 0 0 0 0 0 0 1.1621 -0.9545 3.5984 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03983516 > 33.4283 > 6.71277e-05 > 1 > ZINC03983516-1865 $$$$ ZINC03983760 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -5.1652 1.1755 -2.3748 C 0 0 0 0 0 0 -4.0484 0.9243 -1.4764 N 0 0 0 0 0 0 -3.1080 1.8841 -1.1737 C 0 0 0 0 0 0 -3.0858 3.0350 -1.6129 O 0 0 0 0 0 0 -2.2110 1.3341 -0.3257 O 0 0 0 0 0 0 -1.2374 2.2641 0.0886 N 0 0 0 0 0 0 -0.1963 1.6811 0.5891 C 0 0 0 0 0 0 0.9176 2.5625 1.0314 C 0 0 0 0 0 0 1.3313 3.7643 0.3691 C 0 0 0 0 0 0 2.3411 4.3067 0.9958 N 0 0 0 0 0 0 2.5860 3.4530 2.0817 O 0 0 0 0 0 0 1.6859 2.3751 2.0796 N 0 0 0 0 0 0 0.8122 4.3549 -0.7930 N 0 0 0 0 0 0 0.0499 0.3176 0.7382 N 0 0 0 0 0 0 0.3406 -0.4868 -0.4466 C 0 0 0 0 0 0 0.9635 -1.8418 -0.0737 C 0 0 0 0 0 0 0.1267 -2.5075 0.8626 O 0 0 0 0 0 0 0.0197 -1.7725 2.0745 C 0 0 0 0 0 0 -0.6441 -0.4145 1.7950 C 0 0 0 0 0 0 -5.7849 0.2841 -2.4724 H 0 0 0 0 0 0 -5.7882 1.9876 -1.9964 H 0 0 0 0 0 0 -4.8064 1.4554 -3.3665 H 0 0 0 0 0 0 -3.9316 0.0262 -1.0346 H 0 0 0 0 0 0 -0.1191 4.0912 -1.0936 H 0 0 0 0 0 0 1.0875 5.3021 -1.0034 H 0 0 0 0 0 0 -0.5851 -0.6536 -0.9989 H 0 0 0 0 0 0 1.0119 0.0560 -1.1141 H 0 0 0 0 0 0 1.9647 -1.7096 0.3404 H 0 0 0 0 0 0 1.0684 -2.4637 -0.9630 H 0 0 0 0 0 0 1.0050 -1.6387 2.5246 H 0 0 0 0 0 0 -0.5783 -2.3428 2.7857 H 0 0 0 0 0 0 -0.6652 0.1792 2.7104 H 0 0 0 0 0 0 -1.6814 -0.5707 1.4962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03983760 > 27.0773 > 5.46339e-05 > 1 > ZINC03983760-1866 $$$$ ZINC03985065 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.0780 -4.9780 0.0453 C 0 0 0 0 0 0 1.2020 -4.1745 -0.1956 C 0 0 0 0 0 0 0.9168 -2.7953 -0.0445 O 0 0 0 0 0 0 1.9006 -1.8861 -0.2085 C 0 0 0 0 0 0 3.0567 -2.2100 -0.4940 O 0 0 0 0 0 0 1.4372 -0.5076 -0.0129 C 0 0 0 0 0 0 2.2024 0.6480 -0.0955 C 0 0 0 0 0 0 1.3460 1.7208 0.1494 N 0 0 0 0 0 0 0.1477 1.1680 0.3822 C 0 0 0 0 0 0 0.1179 -0.1539 0.2891 N 0 0 0 0 0 0 1.7051 3.1724 0.2042 C 0 0 1 0 0 0 2.3703 3.2659 1.0649 H 0 0 0 0 0 0 2.3270 3.6406 -1.1181 C 0 0 1 0 0 0 2.1924 2.9049 -1.9136 H 0 0 0 0 0 0 1.5586 4.9334 -1.4267 C 0 0 1 0 0 0 0.8710 4.7534 -2.2553 H 0 0 0 0 0 0 0.7681 5.2191 -0.1384 C 0 0 2 0 0 0 1.3902 5.7773 0.5653 H 0 0 0 0 0 0 0.5397 3.9159 0.3731 O 0 0 0 0 0 0 -0.5838 5.9170 -0.3729 C 0 0 0 0 0 0 -1.0368 6.5172 0.8244 O 0 0 0 0 0 0 2.4628 5.9901 -1.7545 O 0 0 0 0 0 0 3.6869 3.9836 -0.9679 O 0 0 0 0 0 0 3.5555 0.8747 -0.3632 N 0 0 0 0 0 0 -0.4640 -4.8046 1.0500 H 0 0 0 0 0 0 -0.8545 -4.6975 -0.6664 H 0 0 0 0 0 0 0.1083 -6.0462 -0.0636 H 0 0 0 0 0 0 1.5850 -4.3662 -1.1990 H 0 0 0 0 0 0 1.9745 -4.4734 0.5145 H 0 0 0 0 0 0 -0.7281 1.7516 0.6263 H 0 0 0 0 0 0 -0.4774 6.7053 -1.1188 H 0 0 0 0 0 0 -1.3242 5.2109 -0.7514 H 0 0 0 0 0 0 -1.9369 6.7869 0.7185 H 0 0 0 0 0 0 1.9827 6.8056 -1.7882 H 0 0 0 0 0 0 3.6975 4.8935 -1.2747 H 0 0 0 0 0 0 4.1888 0.1056 -0.5512 H 0 0 0 0 0 0 3.9718 1.7989 -0.4657 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC03985065 > 11_R_19_8_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_R_19_15_20_18 > 75.4676 > 4.12081e-05 > 1 > 11_R_19_8_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_R_19_15_20_18 > 11_R_19_8_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_R_19_15_20_18 > ZINC03985065-1867 $$$$ ZINC03985065 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.5235 -4.4679 0.2535 C 0 0 0 0 0 0 0.7248 -3.8053 -0.3353 C 0 0 0 0 0 0 0.6980 -2.4145 -0.0471 O 0 0 0 0 0 0 1.7109 -1.6347 -0.4760 C 0 0 0 0 0 0 2.6780 -2.0423 -1.1157 O 0 0 0 0 0 0 1.5116 -0.2144 -0.0799 C 0 0 0 0 0 0 2.3160 0.8973 -0.3123 C 0 0 0 0 0 0 1.7169 2.0085 0.2400 N 0 0 0 0 0 0 0.5843 1.5072 0.8008 C 0 0 0 0 0 0 2.1879 3.4268 0.3149 C 0 0 1 0 0 0 3.0378 3.4030 0.9997 H 0 0 0 0 0 0 2.5181 3.9685 -1.0869 C 0 0 1 0 0 0 2.1503 3.2945 -1.8628 H 0 0 0 0 0 0 1.7676 5.2973 -1.1167 C 0 0 1 0 0 0 1.4525 5.5696 -2.1261 H 0 0 0 0 0 0 0.5779 5.0455 -0.1780 C 0 0 2 0 0 0 0.2059 5.9687 0.2689 H 0 0 0 0 0 0 1.1442 4.2027 0.8252 O 0 0 0 0 0 0 -0.5810 4.2951 -0.8717 C 0 0 0 0 0 0 -1.5208 3.8658 0.0958 O 0 0 0 0 0 0 2.6137 6.3255 -0.6077 O 0 0 0 0 0 0 3.8886 4.2377 -1.2532 O 0 0 0 0 0 0 3.4951 0.9572 -0.9598 N 0 0 0 0 0 0 -0.5660 -4.3441 1.3359 H 0 0 0 0 0 0 -1.4349 -4.0482 -0.1730 H 0 0 0 0 0 0 -0.5249 -5.5383 0.0445 H 0 0 0 0 0 0 0.7586 -3.9616 -1.4148 H 0 0 0 0 0 0 1.6239 -4.2562 0.0883 H 0 0 0 0 0 0 -0.1093 2.1399 1.3336 H 0 0 0 0 0 0 -1.0774 4.9473 -1.5928 H 0 0 0 0 0 0 -0.2306 3.4264 -1.4289 H 0 0 0 0 0 0 -1.9505 4.6275 0.4663 H 0 0 0 0 0 0 2.1419 7.1482 -0.5894 H 0 0 0 0 0 0 3.9671 5.1564 -0.9862 H 0 0 0 0 0 0 3.9341 0.1294 -1.3541 H 0 0 0 0 0 0 4.0127 1.8239 -1.1047 H 0 0 0 0 0 0 0.4104 0.2006 0.6304 N 0 3 0 0 0 0 -0.3544 -0.3841 0.9486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 29 1 0 0 0 9 37 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC03985065 > 10_R_18_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 78.8793 > 9.7444e-05 > 1 > 10_R_18_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 10_R_18_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > ZINC03985065-1868 $$$$ ZINC03986802 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.3534 7.1898 5.7163 C 0 0 0 0 0 0 -0.0306 6.7509 6.9446 C 0 0 0 0 0 0 0.8023 5.6425 6.8850 N 0 0 0 0 0 0 1.1624 5.1436 7.6852 H 0 0 0 0 0 0 1.0169 5.3630 5.5919 C 0 0 0 0 0 0 0.3135 6.3094 4.7956 C 0 0 0 0 0 0 0.3950 6.2119 3.4557 C 0 0 0 0 0 0 1.1710 5.2073 2.8842 N 0 0 0 0 0 0 1.8375 4.2584 3.7106 C 0 0 0 0 0 0 2.4918 3.3387 3.2285 O 0 0 0 0 0 0 1.7342 4.3960 5.0721 N 0 0 0 0 0 0 1.2204 5.0726 1.3798 C 0 0 1 0 0 0 0.6610 5.9221 0.9870 H 0 0 0 0 0 0 2.6538 5.0289 0.8103 C 0 0 1 0 0 0 3.4071 5.2067 1.5791 H 0 0 0 0 0 0 2.7627 3.6317 0.1997 C 0 0 1 0 0 0 3.2919 2.9708 0.8879 H 0 0 0 0 0 0 1.2985 3.1866 0.0430 C 0 0 2 0 0 0 0.9247 3.4876 -0.9378 H 0 0 0 0 0 0 0.5666 3.8916 1.0369 O 0 0 0 0 0 0 1.0818 1.6892 0.2954 C 0 0 0 0 0 0 -0.2393 1.3575 -0.0745 O 0 0 0 0 0 0 3.4560 3.6837 -1.0526 O 0 0 0 0 0 0 2.8380 5.9561 -0.2402 O 0 0 0 0 0 0 -0.9843 8.0310 5.4701 H 0 0 0 0 0 0 -0.3266 7.1363 7.9106 H 0 0 0 0 0 0 -0.1434 6.9198 2.8433 H 0 0 0 0 0 0 1.2598 1.4375 1.3428 H 0 0 0 0 0 0 1.7694 1.0942 -0.3063 H 0 0 0 0 0 0 -0.8168 1.9025 0.4431 H 0 0 0 0 0 0 3.5683 2.7983 -1.3711 H 0 0 0 0 0 0 3.2319 5.4018 -0.9167 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 M END > ZINC03986802 > 12_R_20_8_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 25.155 > 9.23354e-05 > 1 > 12_R_20_8_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 12_R_20_8_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > ZINC03986802-1869 $$$$ ZINC03987699 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 2.5049 3.3646 1.1305 C 0 0 0 0 0 0 1.8825 4.1698 2.1290 C 0 0 0 0 0 0 0.5115 4.1565 2.0573 C 0 0 0 0 0 0 -0.0381 3.1330 0.7488 S 0 0 0 0 0 0 1.6019 2.7489 0.2987 C 0 0 0 0 0 0 1.8475 1.8934 -0.8429 C 0 0 0 0 0 0 2.6753 2.1404 -1.7996 N 0 0 0 0 0 0 3.2667 3.3591 -1.8375 N 0 0 0 0 0 0 4.3141 3.6926 -2.6117 C 0 0 0 0 0 0 4.8151 2.9179 -3.4256 O 0 0 0 0 0 0 4.8973 5.1076 -2.4725 C 0 0 0 0 0 0 4.5136 5.7751 -1.2380 N 0 0 2 0 0 0 5.2623 5.7511 -0.1146 N 0 0 0 0 0 0 4.4565 6.4027 0.6976 C 0 0 0 0 0 0 3.2782 6.7880 0.1437 N 0 0 0 0 0 0 3.3212 6.3946 -1.0875 N 0 0 0 0 0 0 4.7486 6.6342 2.0363 N 0 0 0 0 0 0 -0.3904 4.8656 2.9125 N 0 3 0 0 0 0 0.0904 5.5592 3.8028 O 0 0 0 0 0 0 -1.5939 4.7415 2.7163 O 0 5 0 0 0 0 3.5799 3.2723 1.0553 H 0 0 0 0 0 0 2.4505 4.7325 2.8567 H 0 0 0 0 0 0 1.2946 0.9534 -0.8611 H 0 0 0 0 0 0 2.8783 4.0350 -1.1930 H 0 0 0 0 0 0 5.9851 5.0524 -2.5205 H 0 0 0 0 0 0 4.5679 5.7120 -3.3175 H 0 0 0 0 0 0 5.7156 6.5512 2.3082 H 0 0 0 0 0 0 4.1993 7.3439 2.4971 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03987699 > -20.4753 > 0.000153334 > 1 > 12_R_16_13_11 > 12_R_16_13_11 > ZINC03987699-1870 $$$$ ZINC03987737 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.7595 5.0279 1.8069 C 0 0 0 0 0 0 -1.3803 3.7666 1.8363 C 0 0 0 0 0 0 -0.6922 2.6345 1.3617 C 0 0 0 0 0 0 0.6134 2.7592 0.8426 C 0 0 0 0 0 0 1.2386 4.0320 0.7871 C 0 0 0 0 0 0 0.5454 5.1560 1.2959 C 0 0 0 0 0 0 2.6099 4.1721 0.2441 C 0 0 0 0 0 0 3.0324 5.0924 -0.5573 N 0 0 0 0 0 0 2.1575 5.9761 -1.0994 N 0 0 0 0 0 0 2.5138 7.0253 -1.8612 C 0 0 0 0 0 0 3.6813 7.2640 -2.1696 O 0 0 0 0 0 0 1.3995 7.9329 -2.3943 C 0 0 0 0 0 0 0.4555 8.3370 -1.3658 N 0 0 3 0 0 0 0.4606 9.5571 -0.7893 N 0 0 0 0 0 0 -0.5585 9.4129 0.0315 C 0 0 0 0 0 0 -1.1634 8.1967 -0.0161 N 0 0 0 0 0 0 -0.5279 7.5225 -0.9188 N 0 0 0 0 0 0 -0.9857 10.4146 0.8957 N 0 0 0 0 0 0 1.2499 1.6364 0.3904 O 0 0 0 0 0 0 -1.2818 5.9001 2.1751 H 0 0 0 0 0 0 -2.3823 3.6671 2.2286 H 0 0 0 0 0 0 -1.1802 1.6717 1.3998 H 0 0 0 0 0 0 1.0135 6.1301 1.3035 H 0 0 0 0 0 0 3.3272 3.4092 0.5490 H 0 0 0 0 0 0 1.1841 5.8100 -0.8784 H 0 0 0 0 0 0 1.8403 8.8256 -2.8395 H 0 0 0 0 0 0 0.8595 7.4131 -3.1853 H 0 0 0 0 0 0 -0.4094 11.2329 1.0098 H 0 0 0 0 0 0 -1.6691 10.1864 1.5996 H 0 0 0 0 0 0 0.7367 0.8465 0.4619 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC03987737 > -8.23298 > 0.000154547 > 1 > ZINC03987737-1871 $$$$ ZINC03987738 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.7793 0.8847 2.4171 C 0 0 0 0 0 0 4.6827 1.8097 1.8618 C 0 0 0 0 0 0 4.4890 2.3225 0.5569 C 0 0 0 0 0 0 3.3913 1.8510 -0.2085 C 0 0 0 0 0 0 2.4919 0.9180 0.3501 C 0 0 0 0 0 0 2.6789 0.4422 1.6613 C 0 0 0 0 0 0 1.7921 -0.4496 2.1876 O 0 0 0 0 0 0 3.1762 2.2935 -1.4858 O 0 0 0 0 0 0 5.4389 3.3047 -0.0160 C 0 0 0 0 0 0 5.9259 4.3422 0.5792 N 0 0 0 0 0 0 5.4595 4.7047 1.8004 N 0 0 0 0 0 0 5.9894 5.6822 2.5567 C 0 0 0 0 0 0 6.9346 6.3782 2.1867 O 0 0 0 0 0 0 5.3525 5.9542 3.9245 C 0 0 0 0 0 0 5.0720 4.7407 4.6740 N 0 0 3 0 0 0 5.8579 4.2829 5.6709 N 0 0 0 0 0 0 5.1864 3.1985 5.9958 C 0 0 0 0 0 0 4.0583 2.9849 5.2687 N 0 0 0 0 0 0 3.9816 3.9746 4.4391 N 0 0 0 0 0 0 5.5912 2.3252 6.9988 N 0 0 0 0 0 0 3.9438 0.5257 3.4231 H 0 0 0 0 0 0 5.5340 2.1212 2.4501 H 0 0 0 0 0 0 1.6467 0.5599 -0.2189 H 0 0 0 0 0 0 1.9664 -0.6768 3.0886 H 0 0 0 0 0 0 2.4108 1.9219 -1.8977 H 0 0 0 0 0 0 5.7456 3.1317 -1.0482 H 0 0 0 0 0 0 4.6727 4.1661 2.1383 H 0 0 0 0 0 0 6.0167 6.5873 4.5139 H 0 0 0 0 0 0 4.4235 6.5064 3.7842 H 0 0 0 0 0 0 6.3081 2.6444 7.6308 H 0 0 0 0 0 0 4.9138 1.6617 7.3388 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03987738 > -8.69472 > 0.000118927 > 1 > ZINC03987738-1872 $$$$ ZINC03992583 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.9581 8.4151 -0.9074 C 0 0 0 0 0 0 -0.6746 7.3562 0.1776 C 0 0 0 0 0 0 -1.0295 5.9342 -0.3077 C 0 0 2 0 0 0 -2.3782 5.3141 0.0973 C 0 0 0 0 0 0 -2.4793 3.7740 0.0348 C 0 0 0 0 0 0 -3.5886 3.2439 -0.0547 O 0 0 0 0 0 0 -1.2072 2.9930 0.0797 C 0 0 0 0 0 0 -1.2946 1.5818 0.0491 C 0 0 0 0 0 0 -0.1365 0.7911 0.1095 C 0 0 0 0 0 0 1.1211 1.4052 0.2067 C 0 0 0 0 0 0 1.2329 2.8130 0.2318 C 0 0 0 0 0 0 0.0670 3.6287 0.1625 C 0 0 0 0 0 0 0.1582 5.1269 0.1591 C 0 0 0 0 0 0 1.1638 5.8309 0.4805 N 0 0 0 0 0 0 0.8298 7.1637 0.4032 C 0 0 0 0 0 0 1.5973 8.1150 0.5277 O 0 0 0 0 0 0 2.4682 3.3985 0.3591 O 0 0 0 0 0 0 3.5203 2.8887 -0.4554 C 0 0 0 0 0 0 4.4879 4.0323 -0.7714 C 0 0 0 0 0 0 5.5503 3.8213 -1.3436 O 0 0 0 0 0 0 4.1265 5.2600 -0.4126 N 0 0 0 0 0 0 -3.3681 6.0052 0.3495 O 0 0 0 0 0 0 -1.2905 7.8020 1.5289 C 0 0 0 0 0 0 -2.0201 8.4493 -1.1536 H 0 0 0 0 0 0 -0.6680 9.4128 -0.5743 H 0 0 0 0 0 0 -0.4107 8.2093 -1.8284 H 0 0 0 0 0 0 -2.2584 1.0930 -0.0140 H 0 0 0 0 0 0 -0.2137 -0.2871 0.0939 H 0 0 0 0 0 0 2.0018 0.7834 0.2779 H 0 0 0 0 0 0 4.0523 2.0944 0.0693 H 0 0 0 0 0 0 3.1460 2.4849 -1.3979 H 0 0 0 0 0 0 3.2347 5.3819 0.0599 H 0 0 0 0 0 0 4.7417 6.0338 -0.5960 H 0 0 0 0 0 0 -1.0116 5.9182 -1.3975 H 0 0 0 0 0 0 -1.1872 7.0373 2.3000 H 0 0 0 0 0 0 -0.8049 8.7040 1.9054 H 0 0 0 0 0 0 -2.3497 8.0424 1.4363 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 15 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 13 1 0 0 0 3 34 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 22 2 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC03992583 > 3_S_4_13_2_34 > 15.4209 > 9.33203e-05 > 1 > 3_S_4_13_2_34 > 3_S_4_13_2_34 > ZINC03992583-1873 $$$$ ZINC03992770 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -8.1783 1.3260 3.5577 C 0 0 0 0 0 0 -7.7549 0.8709 2.1910 C 0 0 0 0 0 0 -6.5362 0.2411 1.7982 C 0 0 0 0 0 0 -6.7020 0.0365 0.4541 C 0 0 0 0 0 0 -7.9321 0.5466 0.1053 N 0 0 0 0 0 0 -8.5753 1.0600 1.1696 N 0 0 0 0 0 0 -8.5719 0.5819 -1.1914 C 0 0 0 0 0 0 -5.4038 -0.1396 2.6585 C 0 0 0 0 0 0 -4.1573 -0.0451 2.3460 N 0 0 0 0 0 0 -3.8023 0.5911 1.2035 N 0 0 0 0 0 0 -2.5363 0.7156 0.7777 C 0 0 0 0 0 0 -1.5662 0.2339 1.3616 O 0 0 0 0 0 0 -2.3104 1.5304 -0.4888 C 0 0 0 0 0 0 -2.2966 2.9423 -0.1712 N 0 0 0 0 0 0 -1.4767 3.6754 0.5922 C 0 0 0 0 0 0 -1.8288 4.9474 0.5949 N 0 0 0 0 0 0 -2.9445 4.9729 -0.2255 N 0 0 0 0 0 0 -3.2262 3.7853 -0.6845 N 0 0 0 0 0 0 -0.4105 3.1301 1.2807 N 0 0 0 0 0 0 -8.3692 0.4744 4.2102 H 0 0 0 0 0 0 -7.4067 1.9396 4.0226 H 0 0 0 0 0 0 -9.0908 1.9219 3.5168 H 0 0 0 0 0 0 -6.0583 -0.4369 -0.2728 H 0 0 0 0 0 0 -8.7472 1.6171 -1.4856 H 0 0 0 0 0 0 -7.9408 0.1006 -1.9385 H 0 0 0 0 0 0 -9.5278 0.0594 -1.1433 H 0 0 0 0 0 0 -5.6494 -0.5319 3.6461 H 0 0 0 0 0 0 -4.5585 1.0518 0.7173 H 0 0 0 0 0 0 -3.0847 1.3210 -1.2270 H 0 0 0 0 0 0 -1.3505 1.2672 -0.9335 H 0 0 0 0 0 0 0.0647 3.7095 1.9548 H 0 0 0 0 0 0 -0.3726 2.1286 1.4383 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03992770 > -33.1815 > 0.000114518 > 1 > ZINC03992770-1874 $$$$ ZINC03992772 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 2.3710 1.5798 1.7677 C 0 0 0 0 0 0 1.1101 1.6571 1.1181 O 0 0 0 0 0 0 0.4014 2.8375 1.2170 C 0 0 0 0 0 0 0.8511 3.9840 1.9153 C 0 0 0 0 0 0 0.0498 5.1391 1.9681 C 0 0 0 0 0 0 -1.1969 5.1648 1.3174 C 0 0 0 0 0 0 -1.6549 4.0396 0.5934 C 0 0 0 0 0 0 -0.8499 2.8742 0.5678 C 0 0 0 0 0 0 -1.2371 1.7423 -0.0894 O 0 0 0 0 0 0 -2.9697 4.0629 -0.0877 C 0 0 0 0 0 0 -3.4376 5.0229 -0.8135 N 0 0 0 0 0 0 -2.6263 6.0508 -1.1645 N 0 0 0 0 0 0 -3.0486 7.2172 -1.6818 C 0 0 0 0 0 0 -4.2295 7.4527 -1.9360 O 0 0 0 0 0 0 -1.9922 8.2848 -1.9863 C 0 0 0 0 0 0 -0.8935 8.2855 -1.0349 N 0 0 3 0 0 0 0.2419 7.5777 -1.2254 N 0 0 0 0 0 0 0.8821 7.8965 -0.1195 C 0 0 0 0 0 0 0.1984 8.7144 0.7208 N 0 0 0 0 0 0 -0.9290 8.9612 0.1341 N 0 0 0 0 0 0 2.1531 7.4231 0.1860 N 0 0 0 0 0 0 2.2742 1.7211 2.8451 H 0 0 0 0 0 0 2.8013 0.5919 1.6031 H 0 0 0 0 0 0 3.0714 2.3144 1.3679 H 0 0 0 0 0 0 1.8027 4.0027 2.4238 H 0 0 0 0 0 0 0.3916 6.0110 2.5083 H 0 0 0 0 0 0 -1.8059 6.0557 1.3873 H 0 0 0 0 0 0 -0.5560 1.0904 0.0139 H 0 0 0 0 0 0 -3.5960 3.1792 0.0407 H 0 0 0 0 0 0 -1.6425 5.9037 -0.9807 H 0 0 0 0 0 0 -1.5980 8.1224 -2.9892 H 0 0 0 0 0 0 -2.4611 9.2692 -1.9792 H 0 0 0 0 0 0 2.6906 7.0379 -0.5738 H 0 0 0 0 0 0 2.6513 7.9131 0.9124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03992772 > -12.3183 > 0.000138929 > 1 > ZINC03992772-1875 $$$$ ZINC03992774 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.4299 1.3051 1.5076 C 0 0 0 0 0 0 -1.5504 1.3148 3.0040 C 0 0 0 0 0 0 -2.5519 1.9292 3.8135 C 0 0 0 0 0 0 -2.1771 1.5983 5.0891 C 0 0 0 0 0 0 -1.0164 0.8641 5.0031 N 0 0 0 0 0 0 -0.6299 0.6940 3.7248 N 0 0 0 0 0 0 -0.2267 0.2824 6.0654 C 0 0 0 0 0 0 -3.7329 2.6871 3.3650 C 0 0 0 0 0 0 -4.2219 3.7268 3.9484 N 0 0 0 0 0 0 -3.5227 4.3052 4.9536 N 0 0 0 0 0 0 -4.0245 5.2128 5.8090 C 0 0 0 0 0 0 -5.1790 5.6328 5.7378 O 0 0 0 0 0 0 -3.1011 5.7569 6.9053 C 0 0 0 0 0 0 -2.0878 4.8042 7.3263 N 0 0 2 0 0 0 -0.8323 4.8027 6.8292 N 0 0 0 0 0 0 -0.3376 3.7784 7.4926 C 0 0 0 0 0 0 -1.2208 3.1494 8.3101 N 0 0 0 0 0 0 -2.3310 3.8065 8.2039 N 0 0 0 0 0 0 0.9738 3.3424 7.3513 N 0 0 0 0 0 0 -2.2085 0.6887 1.0588 H 0 0 0 0 0 0 -1.5218 2.3119 1.1007 H 0 0 0 0 0 0 -0.4669 0.9070 1.1859 H 0 0 0 0 0 0 -2.6410 1.8112 6.0421 H 0 0 0 0 0 0 0.7878 0.6794 6.0268 H 0 0 0 0 0 0 -0.1917 -0.8006 5.9463 H 0 0 0 0 0 0 -0.6651 0.5206 7.0348 H 0 0 0 0 0 0 -4.2327 2.3292 2.4642 H 0 0 0 0 0 0 -2.5639 3.9944 5.0361 H 0 0 0 0 0 0 -2.6144 6.6631 6.5449 H 0 0 0 0 0 0 -3.6986 6.0355 7.7738 H 0 0 0 0 0 0 1.6246 3.9582 6.8899 H 0 0 0 0 0 0 1.3305 2.7123 8.0524 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03992774 > -34.4539 > 7.7987e-05 > 1 > 14_R_18_15_13 > 14_R_18_15_13 > ZINC03992774-1876 $$$$ ZINC03992790 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.8459 -3.0233 0.8515 C 0 0 0 0 0 0 -1.1600 -2.3107 -0.3156 C 0 0 0 0 0 0 -1.2052 -0.9054 -0.3147 C 0 0 0 0 0 0 -0.9392 -0.1758 0.8895 C 0 0 0 0 0 0 -0.6134 -0.9209 2.0465 C 0 0 0 0 0 0 -0.5649 -2.3324 2.0467 C 0 0 0 0 0 0 -0.2260 -3.0719 3.2782 N 0 3 0 0 0 0 -0.2082 -4.2994 3.2379 O 0 0 0 0 0 0 0.0274 -2.4304 4.2947 O 0 5 0 0 0 0 -0.9442 1.3074 1.1077 C 0 0 0 0 0 0 -1.6592 2.2250 0.5484 N 0 0 0 0 0 0 -2.4351 1.8571 -0.4807 N 0 0 0 0 0 0 -3.3005 2.6227 -1.1505 C 0 0 0 0 0 0 -3.6198 3.7638 -0.7985 O 0 0 0 0 0 0 -3.8712 1.9856 -2.4211 C 0 0 0 0 0 0 -5.1782 2.5003 -2.7894 N 0 0 1 0 0 0 -5.3813 3.2973 -3.8656 N 0 0 0 0 0 0 -6.6869 3.4299 -3.7877 C 0 0 0 0 0 0 -7.2816 2.7467 -2.7767 N 0 0 0 0 0 0 -6.3202 2.1446 -2.1520 N 0 0 0 0 0 0 -7.4213 4.2150 -4.6726 N 0 0 0 0 0 0 -0.8163 -4.1017 0.8200 H 0 0 0 0 0 0 -1.3627 -2.8446 -1.2328 H 0 0 0 0 0 0 -0.4045 -0.3986 2.9681 H 0 0 0 0 0 0 -0.2791 1.6583 1.8960 H 0 0 0 0 0 0 -2.1575 0.9249 -0.8749 H 0 0 0 0 0 0 -3.1719 2.1519 -3.2399 H 0 0 0 0 0 0 -3.9512 0.9056 -2.2877 H 0 0 0 0 0 0 -6.8923 4.8961 -5.1908 H 0 0 0 0 0 0 -8.3435 4.4706 -4.3619 H 0 0 0 0 0 0 -1.4890 -0.3428 -1.5254 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 M CHG 3 7 1 9 -1 31 -1 M END > ZINC03992790 > -39.9617 > 0.000106617 > 1 > 16_S_20_17_15 > 16_S_20_17_15 > ZINC03992790-1877 $$$$ ZINC03992802 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.5366 2.6597 0.9741 C 0 0 0 0 0 0 0.7294 2.1105 0.6556 O 0 0 0 0 0 0 0.8601 1.3434 -0.4870 C 0 0 0 0 0 0 -0.2004 1.1393 -1.3972 C 0 0 0 0 0 0 -0.0243 0.3450 -2.5456 C 0 0 0 0 0 0 1.2348 -0.2393 -2.7871 C 0 0 0 0 0 0 2.3279 -0.0502 -1.9150 C 0 0 0 0 0 0 2.1193 0.7437 -0.7402 C 0 0 0 0 0 0 3.5793 -0.7404 -2.3687 C 0 0 0 0 0 0 4.8121 -0.3754 -2.2513 N 0 0 0 0 0 0 5.0632 0.6859 -1.4721 N 0 0 0 0 0 0 6.2261 1.3200 -1.3232 C 0 0 0 0 0 0 7.2118 1.1141 -2.0400 O 0 0 0 0 0 0 6.2419 2.3787 -0.2175 C 0 0 0 0 0 0 7.4537 3.1854 -0.1819 N 0 0 0 0 0 0 8.0870 3.9135 -1.1141 C 0 0 0 0 0 0 9.1207 4.5656 -0.6100 N 0 0 0 0 0 0 9.1054 4.2025 0.7243 N 0 0 0 0 0 0 8.1147 3.3962 0.9872 N 0 0 0 0 0 0 7.6907 3.9695 -2.4359 N 0 0 0 0 0 0 -1.1413 0.1310 -3.4854 N 0 3 0 0 0 0 -2.2199 0.6675 -3.2460 O 0 0 0 0 0 0 -0.9489 -0.5771 -4.4703 O 0 5 0 0 0 0 -0.4626 3.1979 1.9187 H 0 0 0 0 0 0 -0.8639 3.3699 0.2141 H 0 0 0 0 0 0 -1.2893 1.8800 1.0961 H 0 0 0 0 0 0 -1.1665 1.5848 -1.2274 H 0 0 0 0 0 0 1.3651 -0.8382 -3.6763 H 0 0 0 0 0 0 3.4200 -1.6572 -2.9356 H 0 0 0 0 0 0 4.2659 0.8954 -0.8197 H 0 0 0 0 0 0 5.3907 3.0468 -0.3508 H 0 0 0 0 0 0 6.1067 1.8811 0.7433 H 0 0 0 0 0 0 7.2623 3.1018 -2.7435 H 0 0 0 0 0 0 8.3995 4.3189 -3.0573 H 0 0 0 0 0 0 3.0893 0.9463 0.2047 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 3 21 1 23 -1 35 -1 M END > ZINC03992802 > -42.2078 > 0.000123592 > 1 > ZINC03992802-1878 $$$$ ZINC03992808 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.3293 1.0924 2.8592 C 0 0 0 0 0 0 1.7070 1.1960 3.1471 C 0 0 0 0 0 0 2.6457 1.1345 2.0992 C 0 0 0 0 0 0 2.2054 0.9565 0.7789 C 0 0 0 0 0 0 0.8373 0.8360 0.4871 C 0 0 0 0 0 0 -0.1156 0.9290 1.5276 C 0 0 0 0 0 0 -1.5681 0.8315 1.2497 C 0 0 0 0 0 0 -2.2852 1.5023 0.4005 N 0 0 0 0 0 0 -1.5113 2.5139 -0.1373 N 0 0 0 0 0 0 -2.0000 3.3519 -1.0756 C 0 0 0 0 0 0 -3.6019 3.8021 -2.2546 H 0 0 0 0 0 0 -1.1244 4.4061 -1.5981 C 0 0 0 0 0 0 -1.3276 5.0812 -2.8390 C 0 0 0 0 0 0 -0.4228 6.0033 -3.0091 N 0 0 0 0 0 0 0.4020 5.9018 -1.8768 O 0 0 0 0 0 0 -0.0613 4.8954 -1.0120 N 0 0 0 0 0 0 -2.3631 4.8787 -3.7638 N 0 0 0 0 0 0 3.1357 0.9120 -0.2070 O 0 0 0 0 0 0 3.9877 1.2432 2.3201 O 0 0 0 0 0 0 -0.3815 1.1429 3.6733 H 0 0 0 0 0 0 2.0309 1.3245 4.1703 H 0 0 0 0 0 0 0.5380 0.6605 -0.5366 H 0 0 0 0 0 0 -2.0996 0.0879 1.8469 H 0 0 0 0 0 0 -0.5569 2.6374 0.1924 H 0 0 0 0 0 0 -2.1299 4.1460 -4.4243 H 0 0 0 0 0 0 -2.4556 5.7128 -4.3364 H 0 0 0 0 0 0 3.9872 0.9776 0.2161 H 0 0 0 0 0 0 4.2346 1.3021 3.2323 H 0 0 0 0 0 0 -3.2741 3.2095 -1.4921 N 0 3 0 0 0 0 -3.8659 2.4913 -1.0960 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 12 1 0 0 0 10 29 2 0 0 0 11 29 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC03992808 > 36.6811 > 8.17494e-05 > 1 > ZINC03992808-1879 $$$$ ZINC03993019 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -3.6450 1.8663 -2.7701 C 0 0 0 0 0 0 -3.2853 1.2709 -1.5307 O 0 0 0 0 0 0 -3.0037 2.0958 -0.4656 C 0 0 0 0 0 0 -3.1004 3.5046 -0.5007 C 0 0 0 0 0 0 -2.7983 4.2614 0.6453 C 0 0 0 0 0 0 -2.4029 3.6393 1.8490 C 0 0 0 0 0 0 -2.2790 2.2220 1.8891 C 0 0 0 0 0 0 -2.5941 1.4725 0.7275 C 0 0 0 0 0 0 -1.8713 1.6274 3.0671 O 0 0 0 0 0 0 -1.5151 0.2481 3.0432 C 0 0 0 0 0 0 -2.0942 4.5508 2.9891 C 0 0 0 0 0 0 -2.5051 4.5438 4.2212 N 0 0 0 0 0 0 -3.2998 3.4386 4.4162 N 0 0 0 0 0 0 -3.9302 3.2161 5.5867 C 0 0 0 0 0 0 -4.3488 3.9723 7.4373 H 0 0 0 0 0 0 -4.6967 1.9756 5.7441 C 0 0 0 0 0 0 -5.7369 1.7876 6.7032 C 0 0 0 0 0 0 -6.1915 0.5674 6.6485 N 0 0 0 0 0 0 -5.4609 -0.0360 5.6120 O 0 0 0 0 0 0 -4.5343 0.8678 5.0652 N 0 0 0 0 0 0 -6.2139 2.7129 7.6440 N 0 0 0 0 0 0 -3.8097 1.0836 -3.5108 H 0 0 0 0 0 0 -4.5701 2.4379 -2.6850 H 0 0 0 0 0 0 -2.8525 2.5141 -3.1473 H 0 0 0 0 0 0 -3.4029 4.0279 -1.3960 H 0 0 0 0 0 0 -2.8773 5.3384 0.5861 H 0 0 0 0 0 0 -2.5282 0.3948 0.7130 H 0 0 0 0 0 0 -2.3844 -0.3862 2.8639 H 0 0 0 0 0 0 -1.1003 -0.0346 4.0109 H 0 0 0 0 0 0 -0.7546 0.0407 2.2885 H 0 0 0 0 0 0 -1.4488 5.3891 2.7208 H 0 0 0 0 0 0 -3.2644 2.6926 3.7209 H 0 0 0 0 0 0 -6.8793 3.3605 7.2387 H 0 0 0 0 0 0 -6.7268 2.2172 8.3672 H 0 0 0 0 0 0 -3.8202 4.1219 6.5793 N 0 3 0 0 0 0 -3.2423 4.9425 6.4545 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 16 1 0 0 0 14 35 2 0 0 0 15 35 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03993019 > 60.1469 > 0.000116007 > 1 > ZINC03993019-1880 $$$$ ZINC03993147 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.3543 4.7344 1.2626 C 0 0 0 0 0 0 0.4813 5.8290 0.3836 C 0 0 0 0 0 0 -0.1763 5.8042 -0.8664 C 0 0 0 0 0 0 -0.9211 4.6517 -1.2071 C 0 0 0 0 0 0 -1.0405 3.6125 -0.3475 N 0 3 0 0 0 0 -0.4312 3.6313 0.8686 C 0 0 0 0 0 0 -1.8666 2.4434 -0.7270 C 0 0 0 0 0 0 -0.9255 1.3394 -1.1986 C 0 0 0 0 0 0 0.0517 1.6395 -1.8770 O 0 0 0 0 0 0 -1.1663 0.0814 -0.7919 N 0 0 0 0 0 0 -0.1369 -0.8461 -0.6337 C 0 0 0 0 0 0 -0.0857 -1.9914 -1.3598 C 0 0 0 0 0 0 0.9184 -2.9193 -1.1786 N 0 0 0 0 0 0 0.9832 -3.7710 -1.7225 H 0 0 0 0 0 0 1.9207 -2.7261 -0.2358 C 0 0 0 0 0 0 2.8122 -3.5469 -0.0791 O 0 0 0 0 0 0 1.8558 -1.5643 0.5209 N 0 0 0 0 0 0 2.5814 -1.4319 1.2086 H 0 0 0 0 0 0 0.8769 -0.5825 0.4001 C 0 0 0 0 0 0 0.8883 0.4063 1.1381 O 0 0 0 0 0 0 -0.0508 6.9566 -1.7924 C 0 0 0 0 0 0 -0.9172 7.4316 -2.5942 N 0 0 0 0 0 0 -2.1937 6.8049 -2.4312 O 0 0 0 0 0 0 0.8569 4.7426 2.2231 H 0 0 0 0 0 0 1.0759 6.6878 0.6731 H 0 0 0 0 0 0 -1.4190 4.5424 -2.1595 H 0 0 0 0 0 0 -0.5625 2.7561 1.4901 H 0 0 0 0 0 0 -2.5554 2.7336 -1.5210 H 0 0 0 0 0 0 -2.4471 2.1456 0.1468 H 0 0 0 0 0 0 -2.0269 -0.1566 -0.3218 H 0 0 0 0 0 0 -0.8378 -2.1949 -2.1091 H 0 0 0 0 0 0 0.9244 7.4510 -1.7595 H 0 0 0 0 0 0 -2.7474 7.3533 -2.9766 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 23 33 1 0 0 0 M CHG 1 5 1 M END > ZINC03993147 > -39.4528 > 9.60984e-05 > 1 > ZINC03993147-1881 $$$$ ZINC03993203 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.3783 -0.5939 0.6702 C 0 0 0 0 0 0 -1.4556 -0.4804 1.7052 C 0 0 0 0 0 0 -2.7574 -0.0936 1.5192 C 0 0 0 0 0 0 -3.5507 -0.1796 3.0547 S 0 0 0 0 0 0 -2.1686 -0.6692 3.8623 N 0 0 0 0 0 0 -1.1611 -0.7887 3.0458 N 0 0 0 0 0 0 -3.5249 0.3076 0.3216 C 0 0 0 0 0 0 -3.0962 0.0488 -0.8021 O 0 0 0 0 0 0 -4.6530 1.0044 0.5332 N 0 0 0 0 0 0 -5.4756 1.4567 -0.4476 N 0 0 0 0 0 0 -6.5183 2.1562 -0.1487 C 0 0 0 0 0 0 -6.8836 2.6662 1.1919 C 0 0 0 0 0 0 -5.9168 3.2898 2.0204 C 0 0 0 0 0 0 -6.2625 3.7678 3.3004 C 0 0 0 0 0 0 -7.5888 3.6508 3.7488 C 0 0 0 0 0 0 -8.5641 3.0675 2.9253 C 0 0 0 0 0 0 -8.2207 2.5649 1.6558 C 0 0 0 0 0 0 -9.2051 1.9596 0.9226 O 0 0 0 0 0 0 -9.8598 3.0195 3.3551 O 0 0 0 0 0 0 -7.9706 4.1099 4.9694 O 0 0 0 0 0 0 -0.6247 -1.3585 -0.0667 H 0 0 0 0 0 0 0.5813 -0.8595 1.1141 H 0 0 0 0 0 0 -0.2467 0.3467 0.1356 H 0 0 0 0 0 0 -4.9440 1.2061 1.4766 H 0 0 0 0 0 0 -7.2121 2.3885 -0.9578 H 0 0 0 0 0 0 -4.9013 3.4179 1.6728 H 0 0 0 0 0 0 -5.5196 4.2374 3.9296 H 0 0 0 0 0 0 -9.7795 1.4418 1.4690 H 0 0 0 0 0 0 -10.4536 3.1246 2.6247 H 0 0 0 0 0 0 -8.8968 3.9215 5.0661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC03993203 > 4.19514 > 5.26257e-05 > 1 > ZINC03993203-1882 $$$$ ZINC03993214 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.8988 9.3665 -0.7185 C 0 0 0 0 0 0 1.8816 7.8693 -0.7264 C 0 0 0 0 0 0 0.8727 7.0075 -0.3919 C 0 0 0 0 0 0 1.4345 5.7458 -0.6266 N 0 0 0 0 0 0 2.7174 5.8773 -1.0514 N 0 0 0 0 0 0 3.0008 7.1357 -1.1014 N 0 0 0 0 0 0 0.8750 4.4399 -0.5342 C 0 0 0 0 0 0 1.6254 3.2538 -0.2344 C 0 0 0 0 0 0 0.8339 2.2158 -0.1775 N 0 0 0 0 0 0 -0.4404 2.7219 -0.4688 O 0 0 0 0 0 0 -0.3842 4.1059 -0.6936 N 0 0 0 0 0 0 2.9955 3.1129 0.0257 N 0 0 0 0 0 0 -0.5147 7.2653 0.0625 C 0 0 0 0 0 0 -1.1183 8.2507 -0.3571 O 0 0 0 0 0 0 -1.0207 6.4539 1.0028 N 0 0 0 0 0 0 -2.3130 6.4782 1.4159 N 0 0 0 0 0 0 -2.7902 5.5126 2.1259 C 0 0 0 0 0 0 -2.0984 4.3354 2.6204 C 0 0 0 0 0 0 -2.6083 3.1913 3.1793 C 0 0 0 0 0 0 -1.4990 2.3586 3.5055 C 0 0 0 0 0 0 -0.3976 3.0722 3.1277 C 0 0 0 0 0 0 -0.7321 4.2718 2.5796 O 0 0 0 0 0 0 0.9621 2.6526 3.2827 N 0 3 0 0 0 0 1.1816 1.5270 3.7172 O 0 0 0 0 0 0 1.8364 3.4556 2.9747 O 0 5 0 0 0 0 1.6722 9.7572 0.2733 H 0 0 0 0 0 0 2.8714 9.7591 -1.0159 H 0 0 0 0 0 0 1.1555 9.7685 -1.4074 H 0 0 0 0 0 0 3.5900 3.9222 0.1397 H 0 0 0 0 0 0 3.3479 2.2392 0.3873 H 0 0 0 0 0 0 -0.4711 5.6895 1.3644 H 0 0 0 0 0 0 -3.8479 5.5612 2.3869 H 0 0 0 0 0 0 -3.6569 2.9783 3.3329 H 0 0 0 0 0 0 -1.4972 1.3784 3.9608 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC03993214 > 22.5277 > 8.92457e-05 > 1 > ZINC03993214-1883 $$$$ ZINC03993932 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -1.1868 4.2277 1.4810 C 0 0 0 0 0 0 -0.5166 3.3783 0.5622 O 0 0 0 0 0 0 -0.8438 3.5979 -0.7754 C 0 0 0 0 0 0 -1.1741 2.2337 -1.3863 C 0 0 0 0 0 0 -0.0245 1.3559 -1.2555 N 0 0 0 0 0 0 -0.0139 0.0861 -1.6478 C 0 0 0 0 0 0 -0.9907 -0.4518 -2.1606 O 0 0 0 0 0 0 1.1636 -0.5013 -1.4139 N 0 0 0 0 0 0 1.5937 -1.8261 -1.6759 C 0 0 0 0 0 0 0.8026 -2.8357 -2.2728 C 0 0 0 0 0 0 1.3402 -4.1203 -2.4841 C 0 0 0 0 0 0 2.6692 -4.4191 -2.1058 C 0 0 0 0 0 0 3.4535 -3.4047 -1.5099 C 0 0 0 0 0 0 2.9194 -2.1195 -1.2971 C 0 0 0 0 0 0 3.6826 -1.1408 -0.7199 O 0 0 0 0 0 0 3.2313 -5.7661 -2.3278 N 0 3 0 0 0 0 2.5152 -6.6155 -2.8475 O 0 0 0 0 0 0 4.3902 -5.9721 -1.9809 O 0 5 0 0 0 0 0.2411 4.1087 -1.4818 O 0 0 0 0 0 0 0.6221 5.4234 -1.1116 C 0 0 0 0 0 0 -0.9835 5.2804 1.2831 H 0 0 0 0 0 0 -2.2652 4.0677 1.4454 H 0 0 0 0 0 0 -0.8502 4.0061 2.4938 H 0 0 0 0 0 0 -1.7030 4.2652 -0.8899 H 0 0 0 0 0 0 -1.4357 2.3629 -2.4378 H 0 0 0 0 0 0 -2.0384 1.8097 -0.8725 H 0 0 0 0 0 0 0.7828 1.7851 -0.8320 H 0 0 0 0 0 0 1.8840 0.0578 -0.9844 H 0 0 0 0 0 0 -0.2168 -2.6532 -2.5778 H 0 0 0 0 0 0 0.7225 -4.8803 -2.9413 H 0 0 0 0 0 0 4.4699 -3.6234 -1.2175 H 0 0 0 0 0 0 4.5585 -1.4184 -0.4976 H 0 0 0 0 0 0 1.4262 5.7648 -1.7635 H 0 0 0 0 0 0 -0.2084 6.1236 -1.2089 H 0 0 0 0 0 0 0.9935 5.4544 -0.0869 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC03993932 > -55.4044 > 8.91242e-05 > 1 > ZINC03993932-1884 $$$$ ZINC03997191 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.2926 2.6294 2.6977 C 0 0 0 0 0 0 -0.5204 2.9761 3.7981 C 0 0 0 0 0 0 -1.6834 2.2218 4.0414 C 0 0 0 0 0 0 -2.0584 1.1210 3.2184 C 0 0 0 0 0 0 -1.2353 0.7905 2.1267 C 0 0 0 0 0 0 -0.0774 1.5502 1.8645 C 0 0 0 0 0 0 0.9375 1.1155 0.4554 S 0 0 0 0 0 0 0.7114 -0.3041 0.1481 O 0 0 0 0 0 0 2.2939 1.6338 0.6832 O 0 0 0 0 0 0 0.2440 2.0346 -0.8318 N 0 0 0 0 0 0 -1.0488 1.6141 -1.4013 C 0 0 0 0 0 0 -2.2020 2.4932 -0.8811 C 0 0 0 0 0 0 -1.9046 3.8672 -1.0926 O 0 0 0 0 0 0 -0.7425 4.2716 -0.3809 C 0 0 0 0 0 0 0.4831 3.4874 -0.8847 C 0 0 0 0 0 0 -3.2360 0.5442 3.6609 N 0 0 0 0 0 0 -3.5595 1.2835 4.7340 C 0 0 0 0 0 0 -2.6860 2.2715 4.9908 N 0 0 0 0 0 0 -2.7968 2.9049 5.7637 H 0 0 0 0 0 0 -4.5885 1.2597 5.6291 N 0 0 0 0 0 0 -5.5081 0.3480 5.5649 C 0 0 0 0 0 0 -5.5962 -0.6751 4.6536 N 0 0 0 0 0 0 -6.5303 0.3510 6.4791 N 0 0 0 0 0 0 1.2003 3.1772 2.4806 H 0 0 0 0 0 0 -0.2515 3.7992 4.4427 H 0 0 0 0 0 0 -1.4840 -0.0451 1.4917 H 0 0 0 0 0 0 -0.9900 1.7006 -2.4865 H 0 0 0 0 0 0 -1.2393 0.5621 -1.1867 H 0 0 0 0 0 0 -2.3971 2.3142 0.1760 H 0 0 0 0 0 0 -3.1227 2.2481 -1.4109 H 0 0 0 0 0 0 -0.8935 4.1330 0.6897 H 0 0 0 0 0 0 -0.5894 5.3396 -0.5374 H 0 0 0 0 0 0 1.3719 3.7517 -0.3110 H 0 0 0 0 0 0 0.6903 3.7646 -1.9185 H 0 0 0 0 0 0 -4.8703 -0.7364 3.9415 H 0 0 0 0 0 0 -6.2953 -1.3946 4.5893 H 0 0 0 0 0 0 -6.5811 1.0513 7.2035 H 0 0 0 0 0 0 -7.2876 -0.3105 6.5148 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 18 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03997191 > -58.2078 > 5.75246e-05 > 1 > ZINC03997191-1885 $$$$ ZINC03997191 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.1574 1.8137 2.5295 C 0 0 0 0 0 0 -0.6560 1.9314 3.6807 C 0 0 0 0 0 0 -1.9201 1.3040 3.7250 C 0 0 0 0 0 0 -2.3436 0.5538 2.5903 C 0 0 0 0 0 0 -1.5483 0.4306 1.4391 C 0 0 0 0 0 0 -0.2976 1.0785 1.4124 C 0 0 0 0 0 0 0.7282 0.9412 -0.0528 S 0 0 0 0 0 0 0.3277 -0.2728 -0.7787 O 0 0 0 0 0 0 2.1277 1.1623 0.3379 O 0 0 0 0 0 0 0.2404 2.2936 -1.0099 N 0 0 0 0 0 0 -1.0625 2.2556 -1.6968 C 0 0 0 0 0 0 -2.1139 3.0922 -0.9441 C 0 0 0 0 0 0 -1.6259 4.4099 -0.7292 O 0 0 0 0 0 0 -0.4593 4.4151 0.0833 C 0 0 0 0 0 0 0.6761 3.6452 -0.6166 C 0 0 0 0 0 0 -3.5882 0.0795 2.9610 N 0 0 0 0 0 0 -3.8547 0.5230 4.2008 C 0 0 0 0 0 0 -2.8765 1.2795 4.7241 N 0 0 0 0 0 0 -4.2248 -0.5055 2.4474 H 0 0 0 0 0 0 -5.0718 0.1000 4.6483 N 0 0 0 0 0 0 -5.4952 0.4176 5.8318 C 0 0 0 0 0 0 -4.8396 1.1784 6.7680 N 0 0 0 0 0 0 -6.7233 -0.0237 6.2533 N 0 0 0 0 0 0 1.1318 2.2815 2.4917 H 0 0 0 0 0 0 -0.3209 2.4919 4.5393 H 0 0 0 0 0 0 -1.8665 -0.1488 0.5859 H 0 0 0 0 0 0 -0.9328 2.6573 -2.7020 H 0 0 0 0 0 0 -1.4030 1.2269 -1.8181 H 0 0 0 0 0 0 -2.3825 2.6349 0.0080 H 0 0 0 0 0 0 -3.0312 3.1494 -1.5304 H 0 0 0 0 0 0 -0.6855 3.9921 1.0620 H 0 0 0 0 0 0 -0.1560 5.4482 0.2547 H 0 0 0 0 0 0 1.5580 3.5937 0.0227 H 0 0 0 0 0 0 0.9783 4.1839 -1.5149 H 0 0 0 0 0 0 -3.9201 1.5406 6.5208 H 0 0 0 0 0 0 -5.1469 1.4341 7.6902 H 0 0 0 0 0 0 -7.3053 -0.5946 5.6592 H 0 0 0 0 0 0 -7.1389 0.1656 7.1499 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 18 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 20 1 0 0 0 17 18 2 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03997191 > -47.4298 > 6.48469e-05 > 1 > ZINC03997191-1886 $$$$ ZINC03997350 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 4.6342 -2.7562 0.7329 C 0 0 0 0 0 0 3.4628 -1.9596 0.6205 O 0 0 0 0 0 0 3.5988 -0.5871 0.6740 C 0 0 0 0 0 0 4.8397 0.0743 0.8428 C 0 0 0 0 0 0 4.8952 1.4779 0.8979 C 0 0 0 0 0 0 3.7152 2.2342 0.7932 C 0 0 0 0 0 0 2.4659 1.5986 0.6140 C 0 0 0 0 0 0 2.4192 0.1827 0.5482 C 0 0 0 0 0 0 1.2271 -0.4778 0.3745 O 0 0 0 0 0 0 0.7458 -0.4923 -0.9720 C 0 0 0 0 0 0 0.4940 -1.9371 -1.4086 C 0 0 0 0 0 0 -0.3426 -2.2073 -2.2615 O 0 0 0 0 0 0 1.2206 -2.8856 -0.8318 N 0 0 0 0 0 0 1.2164 2.3999 0.5483 C 0 0 0 0 0 0 0.9769 3.4671 -0.1029 N 0 0 0 0 0 0 1.8621 3.9578 -1.0619 N 0 0 0 0 0 0 2.1173 5.2641 -1.2413 C 0 0 0 0 0 0 2.9794 5.4851 -2.2148 N 0 0 0 0 0 0 3.2585 4.2146 -2.6760 N 0 0 0 0 0 0 2.5946 3.3117 -2.0103 N 0 0 0 0 0 0 1.5213 6.2342 -0.4574 N 0 0 0 0 0 0 4.3608 -3.8095 0.6699 H 0 0 0 0 0 0 5.3361 -2.5502 -0.0764 H 0 0 0 0 0 0 5.1312 -2.6027 1.6918 H 0 0 0 0 0 0 5.7666 -0.4708 0.9340 H 0 0 0 0 0 0 5.8453 1.9768 1.0265 H 0 0 0 0 0 0 3.7753 3.3119 0.8526 H 0 0 0 0 0 0 -0.1889 0.0671 -1.0242 H 0 0 0 0 0 0 1.4401 -0.0288 -1.6765 H 0 0 0 0 0 0 1.9089 -2.6032 -0.1401 H 0 0 0 0 0 0 1.0742 -3.8455 -1.0920 H 0 0 0 0 0 0 0.4057 1.9954 1.1601 H 0 0 0 0 0 0 0.7410 5.9638 0.1207 H 0 0 0 0 0 0 1.5931 7.1978 -0.7407 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03997350 > -15.3799 > 9.27031e-05 > 1 > ZINC03997350-1887 $$$$ ZINC04001254 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 6.3422 6.9517 5.2979 C 0 0 0 0 0 0 5.0275 6.5156 4.6758 C 0 0 0 0 0 0 4.9594 5.7249 3.5745 C 0 0 0 0 0 0 3.7691 5.3119 2.9882 N 0 0 0 0 0 0 2.5528 5.7858 3.5243 C 0 0 0 0 0 0 1.4516 5.5186 3.0565 O 0 0 0 0 0 0 2.6264 6.5852 4.6537 N 0 0 0 0 0 0 1.7558 6.9155 5.0350 H 0 0 0 0 0 0 3.7895 6.9899 5.2925 C 0 0 0 0 0 0 3.7159 7.6972 6.2954 O 0 0 0 0 0 0 3.8079 4.4860 1.7137 C 0 0 1 0 0 0 4.8572 4.2483 1.5372 H 0 0 0 0 0 0 2.9534 3.2089 1.7409 C 0 0 0 0 0 0 2.3696 3.2152 0.3419 C 0 0 2 0 0 0 3.1019 2.7944 -0.3504 H 0 0 0 0 0 0 2.2003 4.7141 0.0622 C 0 0 1 0 0 0 1.3105 5.0934 0.5663 H 0 0 0 0 0 0 3.3760 5.2747 0.6468 O 0 0 0 0 0 0 2.1632 5.0577 -1.4371 C 0 0 0 0 0 0 1.7079 6.3833 -1.6306 O 0 0 0 0 0 0 1.1161 2.4958 0.2928 N 0 0 0 0 0 0 0.9392 1.6753 -0.8078 N 0 0 0 0 0 0 -0.0671 2.0292 -1.6867 N 0 0 0 0 0 0 6.4176 8.0397 5.2868 H 0 0 0 0 0 0 6.3934 6.6213 6.3360 H 0 0 0 0 0 0 7.2031 6.5457 4.7680 H 0 0 0 0 0 0 5.8928 5.4069 3.1339 H 0 0 0 0 0 0 2.1752 3.2563 2.5001 H 0 0 0 0 0 0 3.5712 2.3344 1.9427 H 0 0 0 0 0 0 3.1448 4.9224 -1.8922 H 0 0 0 0 0 0 1.4735 4.3913 -1.9558 H 0 0 0 0 0 0 1.7256 6.5851 -2.5532 H 0 0 0 0 0 0 -0.8297 2.4716 -1.1887 H 0 0 0 0 0 0 0.7881 0.7244 -0.4945 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 22 2 0 0 0 22 23 2 0 0 0 22 34 1 0 0 0 23 33 1 0 0 0 M END > ZINC04001254 > 11_R_18_4_13_12 > 14_R_21_16_13_15 > 16_R_18_19_14_17 > -15.7828 > 0.000130479 > 1 > 11_R_18_4_13_12 > 14_R_21_16_13_15 > 16_R_18_19_14_17 > 11_R_18_4_13_12 > 14_R_21_16_13_15 > 16_R_18_19_14_17 > ZINC04001254-1888 $$$$ ZINC04004135 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 -4.7895 2.9563 6.1517 C 0 0 0 0 0 0 -3.5386 3.0979 5.2644 C 0 0 0 0 0 0 -2.4105 2.2008 5.8220 C 0 0 0 0 0 0 -1.2922 1.9564 4.8142 C 0 0 0 0 0 0 -0.1844 1.5476 5.4576 O 0 0 0 0 0 0 -1.3709 2.1205 3.4685 C 0 0 0 0 0 0 -0.2425 1.8340 2.6453 C 0 0 0 0 0 0 -0.7654 0.9331 0.4347 C 0 0 1 0 0 0 -1.5452 0.3801 0.9605 H 0 0 0 0 0 0 -1.2854 1.6461 -0.8339 C 0 0 0 0 0 0 -2.0698 0.7158 -1.7801 C 0 0 0 0 0 0 -2.4330 1.3969 -3.0981 C 0 0 0 0 0 0 -2.8362 2.5532 -3.1286 O 0 0 0 0 0 0 -2.2850 0.6944 -4.2132 N 0 0 0 0 0 0 0.4446 0.0369 0.1384 C 0 0 0 0 0 0 1.5492 0.5347 0.4994 O 0 0 0 0 0 0 -2.6660 2.5873 2.9026 C 0 0 0 0 0 0 -2.8145 2.9551 1.7420 O 0 0 0 0 0 0 -3.8855 2.6368 3.8299 C 0 0 0 0 0 0 -3.1013 4.5806 5.2829 C 0 0 0 0 0 0 -4.5859 3.2507 7.1822 H 0 0 0 0 0 0 -5.6067 3.5823 5.7900 H 0 0 0 0 0 0 -5.1557 1.9289 6.1727 H 0 0 0 0 0 0 -2.8182 1.2237 6.0897 H 0 0 0 0 0 0 -2.0151 2.6309 6.7447 H 0 0 0 0 0 0 0.6786 1.5408 3.1376 H 0 0 0 0 0 0 -0.3849 1.4860 6.3826 H 0 0 0 0 0 0 -1.9212 2.4883 -0.5635 H 0 0 0 0 0 0 -0.4435 2.0781 -1.3787 H 0 0 0 0 0 0 -1.4891 -0.1830 -1.9912 H 0 0 0 0 0 0 -2.9891 0.3848 -1.2967 H 0 0 0 0 0 0 -1.9203 -0.2446 -4.1747 H 0 0 0 0 0 0 -2.5096 1.1411 -5.0870 H 0 0 0 0 0 0 -4.3259 1.6396 3.8492 H 0 0 0 0 0 0 -4.6342 3.2969 3.3898 H 0 0 0 0 0 0 -2.1906 4.7582 4.7105 H 0 0 0 0 0 0 -3.8754 5.2257 4.8642 H 0 0 0 0 0 0 -2.9110 4.9267 6.2998 H 0 0 0 0 0 0 0.2407 -1.1113 -0.2717 O 0 5 0 0 0 0 -0.0993 1.8332 1.3594 N 0 3 0 0 0 0 0.8642 1.4383 1.0508 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 26 1 0 0 0 7 40 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 15 1 0 0 0 8 40 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 40 41 1 0 0 0 M CHG 2 39 -1 40 1 M END > ZINC04004135 > 8_S_40_15_10_9 > -115.083 > 8.2198e-05 > 1 > 8_S_40_15_10_9 > 8_S_40_15_10_9 > ZINC04004135-1889 $$$$ ZINC04004135 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 -3.9854 1.7694 7.1793 C 0 0 0 0 0 0 -2.8048 1.6931 6.1931 C 0 0 0 0 0 0 -3.1318 0.6349 5.1034 C 0 0 0 0 0 0 -2.1530 0.6816 3.9229 C 0 0 0 0 0 0 -1.5614 -0.3406 3.5710 O 0 0 0 0 0 0 -2.0040 2.0558 3.2507 C 0 0 0 0 0 0 -1.0530 2.0530 2.0668 C 0 0 0 0 0 0 -1.4852 1.9778 0.8721 N 0 0 0 0 0 0 -0.5223 1.9880 -0.2200 C 0 0 1 0 0 0 0.3012 1.3011 -0.0128 H 0 0 0 0 0 0 -1.2214 1.5229 -1.5123 C 0 0 0 0 0 0 -1.6929 0.0509 -1.4950 C 0 0 0 0 0 0 -2.3921 -0.3869 -2.7851 C 0 0 0 0 0 0 -2.8020 -1.5343 -2.9222 O 0 0 0 0 0 0 -2.5436 0.5060 -3.7568 N 0 0 0 0 0 0 0.1101 3.3896 -0.4074 C 0 0 0 0 0 0 -0.4124 4.1632 -1.2415 O 0 0 0 0 0 0 -1.6340 3.0544 4.3591 C 0 0 0 0 0 0 -0.6452 3.7863 4.3478 O 0 0 0 0 0 0 -2.6016 3.0921 5.5485 C 0 0 0 0 0 0 -1.5420 1.2773 6.9838 C 0 0 0 0 0 0 -4.1653 0.8073 7.6610 H 0 0 0 0 0 0 -3.7993 2.5003 7.9675 H 0 0 0 0 0 0 -4.9090 2.0603 6.6770 H 0 0 0 0 0 0 -4.1318 0.8009 4.7022 H 0 0 0 0 0 0 -3.1291 -0.3696 5.5276 H 0 0 0 0 0 0 0.0119 2.1180 2.3120 H 0 0 0 0 0 0 -2.9857 2.3431 2.8767 H 0 0 0 0 0 0 -2.0687 2.1853 -1.6984 H 0 0 0 0 0 0 -0.5275 1.6700 -2.3420 H 0 0 0 0 0 0 -0.8421 -0.6078 -1.3213 H 0 0 0 0 0 0 -2.3826 -0.1090 -0.6660 H 0 0 0 0 0 0 -2.1986 1.4441 -3.6023 H 0 0 0 0 0 0 -2.9997 0.2332 -4.6088 H 0 0 0 0 0 0 -3.5511 3.4843 5.1833 H 0 0 0 0 0 0 -2.2315 3.8070 6.2842 H 0 0 0 0 0 0 -0.6571 1.2006 6.3500 H 0 0 0 0 0 0 -1.3092 1.9987 7.7682 H 0 0 0 0 0 0 -1.6750 0.3068 7.4636 H 0 0 0 0 0 0 1.1051 3.6505 0.3022 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 18 1 0 0 0 6 28 1 0 0 0 6 7 1 0 0 0 7 27 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M CHG 1 40 -1 M END > ZINC04004135 > 9_S_8_16_11_10 > -21.3809 > 0.000135203 > 1 > 9_S_8_16_11_10 > 9_S_8_16_11_10 > ZINC04004135-1890 $$$$ ZINC04004135 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 -5.3816 3.2400 4.3906 C 0 0 0 0 0 0 -3.8424 3.2590 4.3514 C 0 0 0 0 0 0 -3.3199 1.8258 4.6491 C 0 0 0 0 0 0 -1.8232 1.6740 4.3531 C 0 0 0 0 0 0 -1.0447 1.2407 5.2047 O 0 0 0 0 0 0 -1.3750 2.0821 2.9434 C 0 0 0 0 0 0 0.1132 1.9399 2.7319 C 0 0 0 0 0 0 -0.0405 0.8002 0.5360 C 0 0 1 0 0 0 -0.7619 0.1001 0.9567 H 0 0 0 0 0 0 -0.6588 1.7796 -0.4919 C 0 0 0 0 0 0 -1.7446 1.1444 -1.3809 C 0 0 0 0 0 0 -2.9581 0.6574 -0.5866 C 0 0 0 0 0 0 -3.3582 1.2660 0.4045 O 0 0 0 0 0 0 -3.5337 -0.4688 -0.9826 N 0 0 0 0 0 0 1.1543 0.0121 -0.0114 C 0 0 0 0 0 0 2.2528 0.2498 0.5650 O 0 0 0 0 0 0 -1.8894 3.5108 2.7079 C 0 0 0 0 0 0 -1.1580 4.4393 2.3585 O 0 0 0 0 0 0 -3.3883 3.7287 2.9412 C 0 0 0 0 0 0 -3.3449 4.2470 5.4324 C 0 0 0 0 0 0 -5.7542 2.9189 5.3646 H 0 0 0 0 0 0 -5.7991 4.2286 4.1931 H 0 0 0 0 0 0 -5.7951 2.5598 3.6443 H 0 0 0 0 0 0 -3.8510 1.0974 4.0348 H 0 0 0 0 0 0 -3.5102 1.5534 5.6880 H 0 0 0 0 0 0 0.8013 2.2363 3.5148 H 0 0 0 0 0 0 -1.8967 1.4278 2.2530 H 0 0 0 0 0 0 -1.0822 2.6494 0.0083 H 0 0 0 0 0 0 0.1301 2.1757 -1.1339 H 0 0 0 0 0 0 -2.0887 1.8738 -2.1146 H 0 0 0 0 0 0 -1.3098 0.3183 -1.9468 H 0 0 0 0 0 0 -3.1351 -0.9845 -1.7542 H 0 0 0 0 0 0 -4.3278 -0.8234 -0.4759 H 0 0 0 0 0 0 -3.9238 3.1766 2.1674 H 0 0 0 0 0 0 -3.6257 4.7822 2.7888 H 0 0 0 0 0 0 -2.2576 4.3224 5.4725 H 0 0 0 0 0 0 -3.7272 5.2536 5.2546 H 0 0 0 0 0 0 -3.6809 3.9488 6.4269 H 0 0 0 0 0 0 0.9359 -0.7989 -0.9230 O 0 5 0 0 0 0 0.6142 1.4772 1.6315 N 0 3 0 0 0 0 1.6078 1.1223 1.4601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 17 1 0 0 0 6 27 1 0 0 0 6 7 1 0 0 0 7 26 1 0 0 0 7 40 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 15 1 0 0 0 8 40 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 40 41 1 0 0 0 M CHG 2 39 -1 40 1 M END > ZINC04004135 > 8_S_40_15_10_9 > -109.205 > 6.37853e-05 > 1 > 8_S_40_15_10_9 > 8_S_40_15_10_9 > ZINC04004135-1891 $$$$ ZINC04006044 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 4.2050 2.1281 -0.3875 C 0 0 0 0 0 0 3.5971 2.3357 1.0069 C 0 0 0 0 0 0 2.1840 1.7335 1.0817 C 0 0 0 0 0 0 1.2147 2.3462 0.0259 C 0 0 0 0 0 0 1.8595 2.1324 -1.3759 C 0 0 0 0 0 0 3.2928 2.6867 -1.4891 C 0 0 0 0 0 0 0.9543 3.8706 0.3047 C 0 0 1 0 0 0 1.8373 4.4618 0.0709 H 0 0 0 0 0 0 -0.2022 4.4242 -0.5408 C 0 0 0 0 0 0 -0.1614 5.5522 -1.0211 O 0 0 0 0 0 0 -1.2633 3.6240 -0.7113 N 0 0 0 0 0 0 -1.2778 2.2841 -0.3091 C 0 0 0 0 0 0 -0.1448 1.6256 0.0282 C 0 0 0 0 0 0 -0.2113 0.2657 0.4730 C 0 0 0 0 0 0 -0.2487 -0.8372 0.8213 N 0 0 0 0 0 0 -2.8845 1.5289 -0.3270 S 0 0 0 0 0 0 -4.0738 2.8942 -0.1005 C 0 0 0 0 0 0 -5.5209 2.4416 0.1068 C 0 0 0 0 0 0 -6.4468 3.2059 -0.1282 O 0 0 0 0 0 0 -5.7511 1.2120 0.5556 N 0 0 0 0 0 0 0.6936 4.1585 1.7264 C 0 0 0 0 0 0 0.4889 4.3752 2.8455 N 0 0 0 0 0 0 5.1878 2.5987 -0.4414 H 0 0 0 0 0 0 4.3685 1.0626 -0.5569 H 0 0 0 0 0 0 3.5776 3.3970 1.2560 H 0 0 0 0 0 0 4.2357 1.8651 1.7559 H 0 0 0 0 0 0 1.7901 1.8399 2.0938 H 0 0 0 0 0 0 2.2857 0.6582 0.9246 H 0 0 0 0 0 0 1.8929 1.0637 -1.5972 H 0 0 0 0 0 0 1.2427 2.5708 -2.1619 H 0 0 0 0 0 0 3.2888 3.7760 -1.4514 H 0 0 0 0 0 0 3.7063 2.4309 -2.4658 H 0 0 0 0 0 0 -2.0556 3.9953 -1.2137 H 0 0 0 0 0 0 -3.7779 3.4900 0.7637 H 0 0 0 0 0 0 -4.0440 3.5498 -0.9711 H 0 0 0 0 0 0 -4.9826 0.5826 0.7305 H 0 0 0 0 0 0 -6.7083 0.9276 0.6926 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 21 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 3 0 0 0 M END > ZINC04006044 > 7_R_9_21_4_8 > 17.6093 > 8.45622e-05 > 1 > 7_R_9_21_4_8 > 7_R_9_21_4_8 > ZINC04006044-1892 $$$$ ZINC04013414 3D Structure written by MMmdl. 29 28 0 0 1 0 999 V2000 -0.9640 -0.5713 2.3676 C 0 0 0 0 0 0 -2.3362 0.0009 1.9934 C 0 0 0 0 0 0 -2.2343 1.7952 1.5516 P 0 0 0 0 0 0 -1.5195 2.6283 2.5637 O 0 0 0 0 0 0 -1.4384 1.8234 -0.1169 C 0 0 0 0 0 0 -1.2146 3.2244 -0.6778 C 0 0 0 0 0 0 -1.4218 3.4424 -1.8713 O 0 0 0 0 0 0 -0.7784 4.1758 0.1606 N 0 0 0 0 0 0 -0.5721 5.4741 -0.2976 N 0 0 0 0 0 0 -3.9849 2.3155 1.2641 C 0 0 0 0 0 0 -4.8341 2.3943 2.5301 C 0 0 0 0 0 0 -6.0126 2.0405 2.4937 O 0 0 0 0 0 0 -4.2623 2.8686 3.6468 N 0 0 0 0 0 0 -4.9951 2.9549 4.8274 N 0 0 0 0 0 0 -0.2664 -0.5176 1.5322 H 0 0 0 0 0 0 -0.5283 -0.0184 3.2012 H 0 0 0 0 0 0 -1.0452 -1.6161 2.6677 H 0 0 0 0 0 0 -3.0260 -0.1080 2.8308 H 0 0 0 0 0 0 -2.7629 -0.5471 1.1531 H 0 0 0 0 0 0 -2.0580 1.2530 -0.8086 H 0 0 0 0 0 0 -0.4757 1.3178 -0.0567 H 0 0 0 0 0 0 -0.6503 3.9773 1.1516 H 0 0 0 0 0 0 0.4252 5.6251 -0.4377 H 0 0 0 0 0 0 -1.0210 5.5524 -1.2117 H 0 0 0 0 0 0 -3.9866 3.2936 0.7839 H 0 0 0 0 0 0 -4.4457 1.6163 0.5665 H 0 0 0 0 0 0 -3.2743 3.1171 3.6621 H 0 0 0 0 0 0 -5.2866 3.9201 4.9699 H 0 0 0 0 0 0 -5.8426 2.3986 4.7036 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 2 19 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 3 10 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 M END > ZINC04013414 > -13.222 > 8.29665e-05 > 1 > ZINC04013414-1893 $$$$ ZINC04016889 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 -4.9930 3.8987 1.6238 C 0 0 0 0 0 0 -5.9907 2.7770 1.5656 C 0 0 0 0 0 0 -5.8508 1.4267 1.0959 C 0 0 0 0 0 0 -6.9956 0.8008 1.2387 N 0 0 0 0 0 0 -7.8711 1.7392 1.7971 O 0 0 0 0 0 0 -7.2179 2.9620 1.9900 N 0 0 0 0 0 0 -4.6080 0.8356 0.5382 C 0 0 0 0 0 0 -3.5439 1.5603 0.4507 N 0 0 0 0 0 0 -2.4198 1.0516 -0.0455 N 0 0 0 0 0 0 -1.2527 1.7953 -0.1576 C 0 0 0 0 0 0 -1.1986 3.0351 0.2192 N 0 0 0 0 0 0 -0.0115 3.7293 0.0856 N 0 3 0 0 0 0 0.7902 3.7164 1.0137 O 0 0 0 0 0 0 0.2033 4.3407 -0.9558 O 0 5 0 0 0 0 -0.2037 1.0732 -0.6991 N 0 0 0 0 0 0 -4.6144 -0.6104 0.0817 C 0 0 0 0 0 0 -4.6182 4.1453 0.6303 H 0 0 0 0 0 0 -5.4297 4.8061 2.0415 H 0 0 0 0 0 0 -4.1371 3.6336 2.2446 H 0 0 0 0 0 0 -2.4434 0.0890 -0.3436 H 0 0 0 0 0 0 0.7138 1.4760 -0.8449 H 0 0 0 0 0 0 -0.2302 0.1106 -0.9964 H 0 0 0 0 0 0 -3.8929 -1.2011 0.6465 H 0 0 0 0 0 0 -5.5860 -1.0835 0.2213 H 0 0 0 0 0 0 -4.3776 -0.6856 -0.9797 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 21 1 0 0 0 15 22 1 0 0 0 16 23 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 M CHG 2 12 1 14 -1 M END > ZINC04016889 > 14.5639 > 0.000160773 > 1 > ZINC04016889-1894 $$$$ ZINC04018057 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 0.1040 -4.0945 -0.6887 C 0 0 0 0 0 0 -0.7918 -4.9332 -0.0023 C 0 0 0 0 0 0 -1.9501 -4.3914 0.5835 C 0 0 0 0 0 0 -2.2178 -3.0115 0.4947 C 0 0 0 0 0 0 -1.3040 -2.1486 -0.1708 C 0 0 0 0 0 0 -0.1531 -2.7126 -0.7756 C 0 0 0 0 0 0 -1.5552 -0.6660 -0.2712 C 0 0 0 0 0 0 -2.7032 -0.2170 -0.2949 O 0 0 0 0 0 0 -0.4607 0.1109 -0.2420 N 0 0 0 0 0 0 -0.4910 1.4641 -0.3194 N 0 0 0 0 0 0 0.6295 2.0894 -0.2315 C 0 0 0 0 0 0 0.7049 3.5997 -0.3137 C 0 0 1 0 0 0 0.8667 3.9858 0.6938 H 0 0 0 0 0 0 1.8781 4.0693 -1.2286 C 0 0 1 0 0 0 1.7780 3.6071 -2.2132 H 0 0 0 0 0 0 1.9868 5.6115 -1.4052 C 0 0 1 0 0 0 2.0349 6.0886 -0.4245 H 0 0 0 0 0 0 3.1883 6.0570 -2.2599 C 0 0 0 0 0 0 3.0516 7.4472 -2.4460 O 0 0 0 0 0 0 0.8458 6.1137 -2.0789 O 0 0 0 0 0 0 3.0945 3.6167 -0.6560 O 0 0 0 0 0 0 -0.5234 4.1427 -0.7681 O 0 0 0 0 0 0 -3.3716 -2.5506 1.0637 O 0 0 0 0 0 0 0.9851 -4.5141 -1.1534 H 0 0 0 0 0 0 -0.6000 -5.9942 0.0663 H 0 0 0 0 0 0 -2.6455 -5.0391 1.0980 H 0 0 0 0 0 0 0.5409 -2.0946 -1.3259 H 0 0 0 0 0 0 0.4451 -0.3224 -0.1482 H 0 0 0 0 0 0 1.5653 1.5469 -0.0824 H 0 0 0 0 0 0 4.1415 5.8350 -1.7787 H 0 0 0 0 0 0 3.1826 5.5580 -3.2302 H 0 0 0 0 0 0 2.1145 7.5611 -2.5861 H 0 0 0 0 0 0 0.0933 5.6405 -1.7192 H 0 0 0 0 0 0 3.3154 4.1733 0.0778 H 0 0 0 0 0 0 -1.1668 3.4434 -0.6895 H 0 0 0 0 0 0 -3.5694 -1.6617 0.7818 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC04018057 > 12_S_22_14_11_13 > 14_S_21_16_12_15 > 16_R_20_14_18_17 > 42.6734 > 4.13095e-05 > 1 > 12_S_22_14_11_13 > 14_S_21_16_12_15 > 16_R_20_14_18_17 > 12_S_22_14_11_13 > 14_S_21_16_12_15 > 16_R_20_14_18_17 > ZINC04018057-1895 $$$$ ZINC04023117 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 -4.9368 -1.3535 3.8297 C 0 0 0 0 0 0 -3.7886 -0.6302 3.1492 C 0 0 0 0 0 0 -4.0081 0.6464 2.5924 C 0 0 0 0 0 0 -2.9600 1.3350 1.9548 C 0 0 0 0 0 0 -1.6747 0.7597 1.8667 C 0 0 0 0 0 0 -1.4574 -0.5188 2.4254 C 0 0 0 0 0 0 -2.5035 -1.2165 3.0661 C 0 0 0 0 0 0 -2.2315 -2.5890 3.6561 C 0 0 0 0 0 0 -0.6821 1.4117 1.2125 N 0 0 0 0 0 0 -0.0425 0.7261 0.0885 C 0 0 0 0 0 0 -0.7626 1.0119 -1.2504 C 0 0 1 0 0 0 -1.0156 2.0713 -1.3172 H 0 0 0 0 0 0 0.0631 0.6005 -2.5067 C 0 0 1 0 0 0 0.1829 -0.4842 -2.5249 H 0 0 0 0 0 0 -0.4984 1.0920 -3.8741 C 0 0 1 0 0 0 -0.6372 2.1740 -3.8559 H 0 0 0 0 0 0 0.3865 0.7083 -5.0777 C 0 0 0 0 0 0 -0.2990 1.0268 -6.2848 O 0 0 0 0 0 0 -1.7300 0.5100 -4.2190 O 0 0 0 0 0 0 1.3507 1.1830 -2.3864 O 0 0 0 0 0 0 -1.9528 0.2575 -1.1848 O 0 0 0 0 0 0 -0.2318 2.6560 1.5106 N 0 0 0 0 0 0 -0.7138 3.2109 2.4762 O 0 0 0 0 0 0 -4.6978 -1.5516 4.8747 H 0 0 0 0 0 0 -5.8525 -0.7622 3.8030 H 0 0 0 0 0 0 -5.1383 -2.3027 3.3328 H 0 0 0 0 0 0 -4.9835 1.1074 2.6496 H 0 0 0 0 0 0 -3.1466 2.3116 1.5322 H 0 0 0 0 0 0 -0.4762 -0.9663 2.3692 H 0 0 0 0 0 0 -2.4285 -2.5897 4.7283 H 0 0 0 0 0 0 -2.8669 -3.3395 3.1854 H 0 0 0 0 0 0 -1.1942 -2.8897 3.5074 H 0 0 0 0 0 0 0.0335 -0.3495 0.2510 H 0 0 0 0 0 0 0.9881 1.0801 0.0465 H 0 0 0 0 0 0 1.3396 1.2384 -5.0446 H 0 0 0 0 0 0 0.6137 -0.3594 -5.0608 H 0 0 0 0 0 0 0.2525 0.7867 -7.0163 H 0 0 0 0 0 0 -1.7518 0.6044 -5.1682 H 0 0 0 0 0 0 1.2466 2.1213 -2.3298 H 0 0 0 0 0 0 -2.3953 0.4825 -0.3791 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 M END > ZINC04023117 > 11_S_21_13_10_12 > 13_S_20_15_11_14 > 15_R_19_13_17_16 > 27.3884 > 6.32863e-05 > 1 > 11_S_21_13_10_12 > 13_S_20_15_11_14 > 15_R_19_13_17_16 > 11_S_21_13_10_12 > 13_S_20_15_11_14 > 15_R_19_13_17_16 > ZINC04023117-1896 $$$$ ZINC04023374 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.0801 -0.8025 0.4035 C 0 0 0 0 0 0 2.3579 -0.3990 0.2078 C 0 0 0 0 0 0 2.6338 0.9292 -0.3436 C 0 0 0 0 0 0 3.7437 1.4076 -0.5721 O 0 0 0 0 0 0 1.4968 1.6837 -0.6255 N 0 0 0 0 0 0 1.6453 2.6055 -1.0026 H 0 0 0 0 0 0 0.1845 1.2787 -0.4266 C 0 0 0 0 0 0 -0.7393 2.0276 -0.7173 O 0 0 0 0 0 0 -0.0219 -0.0069 0.1037 N 0 0 0 0 0 0 -1.4437 -0.4614 0.3376 C 0 0 1 0 0 0 -1.9519 0.3668 0.8400 H 0 0 0 0 0 0 -2.1049 -0.8890 -0.9907 C 0 0 1 0 0 0 -1.4941 -0.6125 -1.8513 H 0 0 0 0 0 0 -2.2089 -2.4022 -0.8370 C 0 0 1 0 0 0 -1.2587 -2.8362 -1.1593 H 0 0 0 0 0 0 -2.3352 -2.5565 0.6859 C 0 0 2 0 0 0 -3.3446 -2.2877 1.0055 H 0 0 0 0 0 0 -1.4091 -1.5887 1.1595 O 0 0 0 0 0 0 -1.9251 -3.9347 1.2327 C 0 0 0 0 0 0 -2.3592 -4.0586 2.5718 O 0 0 0 0 0 0 -3.3480 -2.9552 -1.5972 N 0 0 0 0 0 0 -3.2508 -4.1387 -1.9457 N 0 3 0 0 0 0 -3.0430 -5.2318 -2.1785 N 0 5 0 0 0 0 -3.4044 -0.3522 -1.1540 O 0 0 0 0 0 0 3.3634 -1.2374 0.5124 F 0 0 0 0 0 0 0.9450 -1.7931 0.8103 H 0 0 0 0 0 0 -2.3970 -4.7321 0.6584 H 0 0 0 0 0 0 -0.8460 -4.0790 1.1650 H 0 0 0 0 0 0 -2.0223 -4.8625 2.9391 H 0 0 0 0 0 0 -3.9153 -1.0504 -1.5490 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 22 2 0 0 0 22 23 2 0 0 0 24 30 1 0 0 0 M CHG 2 22 1 23 -1 M END > ZINC04023374 > 10_R_18_9_12_11 > 12_R_24_10_14_13 > 14_R_21_12_16_15 > 16_S_18_19_14_17 > -1.13498 > 7.90513e-05 > 1 > 10_R_18_9_12_11 > 12_R_24_10_14_13 > 14_R_21_12_16_15 > 16_S_18_19_14_17 > 10_R_18_9_12_11 > 12_R_24_10_14_13 > 14_R_21_12_16_15 > 16_S_18_19_14_17 > ZINC04023374-1897 $$$$ ZINC04024171 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.0230 -0.0474 -0.4520 C 0 0 0 0 0 0 -0.0237 1.3027 -0.4679 C 0 0 0 0 0 0 1.2031 2.0154 -0.1570 C 0 0 0 0 0 0 2.3031 1.3453 0.1199 N 0 0 0 0 0 0 2.3694 -0.0201 0.1466 C 0 0 0 0 0 0 3.4166 -0.6158 0.3727 O 0 0 0 0 0 0 1.1927 -0.7308 -0.1445 N 0 0 0 0 0 0 1.2591 -2.2401 -0.0914 C 0 0 2 0 0 0 1.7946 -2.4961 0.8275 H 0 0 0 0 0 0 1.9038 -2.8322 -1.3671 C 0 0 1 0 0 0 2.8893 -3.2146 -1.0949 H 0 0 0 0 0 0 0.9443 -3.9636 -1.7474 C 0 0 1 0 0 0 1.4729 -4.9014 -1.9232 H 0 0 0 0 0 0 -0.0057 -4.0712 -0.5429 C 0 0 1 0 0 0 0.4575 -4.7214 0.2025 H 0 0 0 0 0 0 -0.0343 -2.7443 -0.0335 O 0 0 0 0 0 0 -1.4249 -4.5654 -0.8651 C 0 0 0 0 0 0 -2.0543 -5.0158 0.3206 O 0 0 0 0 0 0 0.2830 -3.5877 -2.9414 O 0 0 0 0 0 0 2.0336 -1.8918 -2.4375 O 0 0 0 0 0 0 1.3073 3.3539 -0.1343 N 0 0 0 0 0 0 -1.2061 2.0407 -0.7740 C 0 0 0 0 0 0 -2.1506 2.6652 -1.0200 N 0 0 0 0 0 0 -0.8823 -0.5876 -0.6896 H 0 0 0 0 0 0 -2.0108 -3.7782 -1.3417 H 0 0 0 0 0 0 -1.3795 -5.4007 -1.5654 H 0 0 0 0 0 0 -2.9539 -5.2293 0.1219 H 0 0 0 0 0 0 0.7820 -2.8123 -3.2100 H 0 0 0 0 0 0 2.3465 -1.0908 -2.0304 H 0 0 0 0 0 0 0.5276 3.9665 -0.3282 H 0 0 0 0 0 0 2.2099 3.7434 0.0993 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 23 3 0 0 0 M END > ZINC04024171 > 8_S_16_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > 22.3409 > 0.000121825 > 1 > 8_S_16_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > 8_S_16_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > ZINC04024171-1898 $$$$ ZINC04043675 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -1.8681 -2.8177 0.8606 C 0 0 0 0 0 0 -1.4450 -1.4797 0.9347 C 0 0 0 0 0 0 -2.3741 -0.4174 1.0320 C 0 0 0 0 0 0 -3.7712 -0.7288 1.0506 C 0 0 0 0 0 0 -4.1732 -2.0842 0.9768 C 0 0 0 0 0 0 -3.2397 -3.1367 0.8816 C 0 0 0 0 0 0 -3.6895 -4.5417 0.8041 N 0 3 0 0 0 0 -2.8346 -5.4189 0.7394 O 0 0 0 0 0 0 -4.8955 -4.7638 0.8063 O 0 5 0 0 0 0 -4.8382 0.2991 1.1605 N 0 3 0 0 0 0 -5.9249 -0.0527 1.6113 O 0 0 0 0 0 0 -4.6157 1.4462 0.7804 O 0 5 0 0 0 0 -1.9480 0.8652 1.1106 N 0 0 0 0 0 0 -0.6612 1.5236 1.3537 C 0 0 0 0 0 0 0.2609 1.3530 0.1125 C 0 0 0 0 0 0 -0.4068 1.7211 -1.0878 O 0 0 0 0 0 0 0.0041 0.9543 2.6413 C 0 0 0 0 0 0 -0.8984 0.9390 3.7404 O 0 0 0 0 0 0 -0.9463 3.0375 1.5647 C 0 0 0 0 0 0 0.2241 3.8032 1.8062 O 0 0 0 0 0 0 -1.1301 -3.6037 0.7859 H 0 0 0 0 0 0 -0.3858 -1.3003 0.9080 H 0 0 0 0 0 0 -5.2273 -2.3213 0.9925 H 0 0 0 0 0 0 -2.6794 1.5502 0.9575 H 0 0 0 0 0 0 0.6178 0.3314 0.0059 H 0 0 0 0 0 0 1.1571 1.9657 0.2213 H 0 0 0 0 0 0 0.2071 1.6748 -1.8037 H 0 0 0 0 0 0 0.3798 -0.0555 2.4923 H 0 0 0 0 0 0 0.8768 1.5516 2.9096 H 0 0 0 0 0 0 -0.4232 0.6971 4.5197 H 0 0 0 0 0 0 -1.4497 3.4529 0.6901 H 0 0 0 0 0 0 -1.6257 3.1778 2.4072 H 0 0 0 0 0 0 -0.0365 4.7050 1.9211 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M CHG 4 7 1 9 -1 10 1 12 -1 M END > ZINC04043675 > 53.7004 > 0.000123592 > 1 > ZINC04043675-1899 $$$$ ZINC04045805 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.8743 4.1368 3.6165 C 0 0 0 0 0 0 0.2320 4.0181 2.2284 C 0 0 0 0 0 0 1.1303 3.3843 1.2615 N 0 0 0 0 0 0 1.9068 4.3525 0.4858 C 0 0 0 0 0 0 1.2139 4.7201 -0.8328 C 0 0 0 0 0 0 1.2155 2.0324 1.0845 C 0 0 0 0 0 0 0.5599 1.1362 1.9633 C 0 0 0 0 0 0 0.6514 -0.2566 1.7843 C 0 0 0 0 0 0 1.3909 -0.8018 0.7139 C 0 0 0 0 0 0 2.0477 0.0793 -0.1772 C 0 0 0 0 0 0 1.9611 1.4730 0.0159 C 0 0 0 0 0 0 2.7587 -0.3878 -1.2507 O 0 0 0 0 0 0 1.5176 -2.2680 0.5633 C 0 0 0 0 0 0 0.5582 -3.1273 0.5606 N 0 0 0 0 0 0 -0.7062 -2.7073 0.5944 N 0 0 0 0 0 0 -1.8001 -3.4761 0.7074 C 0 0 0 0 0 0 -3.8186 -3.9572 0.8988 N 0 0 0 0 0 0 -3.1008 -5.0955 0.8881 N 0 0 0 0 0 0 -1.7926 -4.8118 0.7674 N 0 0 0 0 0 0 0.1880 4.6079 4.3200 H 0 0 0 0 0 0 1.1437 3.1610 4.0203 H 0 0 0 0 0 0 1.7803 4.7416 3.5803 H 0 0 0 0 0 0 -0.0473 5.0122 1.8758 H 0 0 0 0 0 0 -0.7092 3.4702 2.2866 H 0 0 0 0 0 0 2.0605 5.2575 1.0755 H 0 0 0 0 0 0 2.9099 3.9685 0.2974 H 0 0 0 0 0 0 1.0644 3.8462 -1.4669 H 0 0 0 0 0 0 0.2361 5.1669 -0.6523 H 0 0 0 0 0 0 1.8089 5.4393 -1.3952 H 0 0 0 0 0 0 -0.0200 1.4890 2.8010 H 0 0 0 0 0 0 0.1514 -0.9164 2.4807 H 0 0 0 0 0 0 2.4717 2.1012 -0.6954 H 0 0 0 0 0 0 2.5328 -1.2841 -1.4599 H 0 0 0 0 0 0 2.5288 -2.6552 0.4380 H 0 0 0 0 0 0 -0.9547 -1.7336 0.5701 H 0 0 0 0 0 0 -2.9998 -2.8992 0.7851 N 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 19 2 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 M CHG 1 36 -1 M END > ZINC04045805 > 3.10796 > 0.000104002 > 1 > ZINC04045805-1900 $$$$ ZINC04046598 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.0124 5.7114 3.6809 C 0 0 0 0 0 0 -1.4187 5.2311 2.5001 C 0 0 0 0 0 0 -1.2735 3.8449 2.2768 C 0 0 0 0 0 0 -1.7373 2.9291 3.2637 C 0 0 0 0 0 0 -2.3424 3.4268 4.4389 C 0 0 0 0 0 0 -2.4823 4.8112 4.6611 C 0 0 0 0 0 0 -3.1142 5.2853 5.9019 C 0 0 0 0 0 0 -3.2543 6.5361 6.1496 N 0 0 0 0 0 0 -3.8378 6.8641 7.2979 N 0 0 0 0 0 0 -4.0726 8.1102 7.7384 C 0 0 0 0 0 0 -4.7289 9.6259 9.0093 N 0 0 0 0 0 0 -4.1813 10.1853 7.9146 N 0 0 0 0 0 0 -3.7492 9.2270 7.0773 N 0 0 0 0 0 0 -1.6522 1.4673 3.0994 N 0 3 0 0 0 0 -2.6879 0.8243 3.2460 O 0 0 0 0 0 0 -0.5553 0.9549 2.8965 O 0 5 0 0 0 0 -0.7172 3.4445 1.1136 N 0 0 0 0 0 0 -1.2708 3.8352 -0.1809 C 0 0 0 0 0 0 -0.9553 2.7794 -1.2583 C 0 0 0 0 0 0 0.4492 2.5467 -1.3177 O 0 0 0 0 0 0 0.9488 2.0539 -0.0771 C 0 0 0 0 0 0 0.6983 3.0890 1.0359 C 0 0 0 0 0 0 -2.1106 6.7788 3.8318 H 0 0 0 0 0 0 -1.0706 5.9425 1.7658 H 0 0 0 0 0 0 -2.7036 2.7244 5.1760 H 0 0 0 0 0 0 -3.4657 4.5396 6.6171 H 0 0 0 0 0 0 -4.1662 6.1840 7.9598 H 0 0 0 0 0 0 -0.8502 4.7979 -0.4747 H 0 0 0 0 0 0 -2.3505 3.9718 -0.1009 H 0 0 0 0 0 0 -1.2999 3.1244 -2.2332 H 0 0 0 0 0 0 -1.4803 1.8459 -1.0485 H 0 0 0 0 0 0 0.4757 1.1013 0.1676 H 0 0 0 0 0 0 2.0171 1.8608 -0.1754 H 0 0 0 0 0 0 1.0542 2.7043 1.9924 H 0 0 0 0 0 0 1.2762 3.9917 0.8329 H 0 0 0 0 0 0 -4.6698 8.2875 8.9175 N 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 13 2 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M CHG 3 14 1 16 -1 36 -1 M END > ZINC04046598 > 40.5195 > 9.29265e-05 > 1 > ZINC04046598-1901 $$$$ ZINC04093567 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 3.3328 7.3489 1.0933 C 0 0 0 0 0 0 2.7593 5.9745 1.4477 C 0 0 0 0 0 0 2.6178 5.2094 0.2634 O 0 0 0 0 0 0 2.1296 3.9659 0.3453 C 0 0 0 0 0 0 1.7787 3.4003 1.3836 O 0 0 0 0 0 0 2.0419 3.2814 -1.0165 C 0 0 0 0 0 0 1.5059 1.9393 -0.8579 N 0 0 0 0 0 0 1.3064 1.0835 -1.8616 C 0 0 0 0 0 0 1.5678 1.3738 -3.0259 O 0 0 0 0 0 0 0.7353 -0.2918 -1.5292 C 0 0 0 0 0 0 0.4009 -0.5691 0.2417 S 0 0 0 0 0 0 -0.2352 -2.2303 0.2261 C 0 0 0 0 0 0 -0.3209 -2.8472 -0.9496 N 0 0 0 0 0 0 -0.8021 -4.0905 -0.9213 C 0 0 0 0 0 0 -1.1957 -4.7174 0.2654 C 0 0 0 0 0 0 -1.0527 -3.9551 1.4297 C 0 0 0 0 0 0 -0.5733 -2.7117 1.4163 N 0 0 0 0 0 0 -1.3918 -4.4374 2.6257 N 0 0 0 0 0 0 -0.8883 -4.7096 -2.0993 N 0 0 0 0 0 0 4.3097 7.2554 0.6184 H 0 0 0 0 0 0 2.6747 7.8834 0.4080 H 0 0 0 0 0 0 3.4528 7.9608 1.9874 H 0 0 0 0 0 0 1.7896 6.0854 1.9357 H 0 0 0 0 0 0 3.4208 5.4589 2.1456 H 0 0 0 0 0 0 3.0331 3.2352 -1.4684 H 0 0 0 0 0 0 1.3996 3.8626 -1.6786 H 0 0 0 0 0 0 1.2739 1.6514 0.0860 H 0 0 0 0 0 0 -0.1892 -0.4233 -2.0918 H 0 0 0 0 0 0 1.4368 -1.0479 -1.8825 H 0 0 0 0 0 0 -1.5843 -5.7233 0.2824 H 0 0 0 0 0 0 -1.2735 -3.8560 3.4416 H 0 0 0 0 0 0 -1.7645 -5.3631 2.7584 H 0 0 0 0 0 0 -1.2368 -5.6493 -2.1969 H 0 0 0 0 0 0 -0.5962 -4.2295 -2.9367 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC04093567 > -187.063 > 0.000156494 > 1 > ZINC04093567-1902 $$$$ ZINC04094911 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.5317 5.7993 -0.0718 C 0 0 0 0 0 0 -3.3125 4.5619 -0.0381 N 0 0 0 0 0 0 -2.6401 3.3106 0.0019 C 0 0 0 0 0 0 -3.3794 2.1740 0.0301 C 0 0 0 0 0 0 -4.8422 2.1970 0.0383 C 0 0 0 0 0 0 -5.5319 1.1812 0.0954 O 0 0 0 0 0 0 -5.3616 3.4375 -0.0095 N 0 0 0 0 0 0 -6.3646 3.5091 -0.0102 H 0 0 0 0 0 0 -4.6809 4.6128 -0.0484 C 0 0 0 0 0 0 -5.3051 5.6712 -0.0890 O 0 0 0 0 0 0 -2.4923 1.0971 0.0427 N 0 0 0 0 0 0 -1.2744 1.6882 0.0783 C 0 0 0 0 0 0 -1.2815 3.0213 0.0249 N 0 0 0 0 0 0 -0.1234 0.9279 0.1781 N 0 0 0 0 0 0 1.1773 1.4544 0.2319 N 0 0 0 0 0 0 -2.7907 -0.3333 -0.0063 C 0 0 0 0 0 0 -2.6286 -1.0311 1.3539 C 0 0 1 0 0 0 -3.1091 -0.4440 2.1393 H 0 0 0 0 0 0 -3.1926 -2.4595 1.3766 C 0 0 0 0 0 0 -2.7596 -3.0824 2.5775 O 0 0 0 0 0 0 -1.2617 -1.1882 1.6651 O 0 0 0 0 0 0 -2.7538 6.3649 -0.9775 H 0 0 0 0 0 0 -2.7738 6.4262 0.7873 H 0 0 0 0 0 0 -1.4574 5.6149 -0.0531 H 0 0 0 0 0 0 -0.2844 -0.0090 0.5632 H 0 0 0 0 0 0 1.1482 2.3929 -0.1677 H 0 0 0 0 0 0 1.4546 1.5501 1.2072 H 0 0 0 0 0 0 -3.8010 -0.4789 -0.3825 H 0 0 0 0 0 0 -2.1412 -0.7960 -0.7509 H 0 0 0 0 0 0 -4.2831 -2.4438 1.3286 H 0 0 0 0 0 0 -2.8350 -3.0365 0.5215 H 0 0 0 0 0 0 -3.1511 -3.9435 2.6334 H 0 0 0 0 0 0 -1.2755 -1.8906 2.3161 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC04094911 > 17_S_21_19_16_18 > -42.7701 > 9.46974e-05 > 1 > 17_S_21_19_16_18 > 17_S_21_19_16_18 > ZINC04094911-1903 $$$$ ZINC04094911 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.5813 5.8422 -0.0425 C 0 0 0 0 0 0 -3.3567 4.5973 -0.0467 N 0 0 0 0 0 0 -2.7069 3.3355 0.0027 C 0 0 0 0 0 0 -3.4145 2.1840 -0.0025 C 0 0 0 0 0 0 -4.9055 2.2370 -0.0485 C 0 0 0 0 0 0 -5.5983 1.2254 -0.0367 O 0 0 0 0 0 0 -5.4079 3.4840 -0.0965 N 0 0 0 0 0 0 -6.4127 3.5620 -0.1304 H 0 0 0 0 0 0 -4.7224 4.6532 -0.0986 C 0 0 0 0 0 0 -5.3284 5.7154 -0.1455 O 0 0 0 0 0 0 -2.5348 1.1299 0.0417 N 0 0 0 0 0 0 -1.2974 1.6635 0.1135 C 0 0 0 0 0 0 -0.1486 1.0073 0.2293 N 0 0 0 0 0 0 1.1272 1.6105 0.2402 N 0 0 0 0 0 0 -2.8114 -0.3236 0.0028 C 0 0 0 0 0 0 -2.7719 -0.9827 1.3923 C 0 0 1 0 0 0 -3.4840 -0.4955 2.0616 H 0 0 0 0 0 0 -3.0480 -2.4950 1.3810 C 0 0 0 0 0 0 -2.7027 -2.9948 2.6639 O 0 0 0 0 0 0 -1.4809 -0.8567 1.9400 O 0 0 0 0 0 0 -2.7908 6.4272 -0.9406 H 0 0 0 0 0 0 -2.8498 6.4574 0.8189 H 0 0 0 0 0 0 -1.5051 5.6772 -0.0038 H 0 0 0 0 0 0 -0.2125 0.0497 0.5918 H 0 0 0 0 0 0 1.6006 1.3936 1.1196 H 0 0 0 0 0 0 1.6975 1.2216 -0.5131 H 0 0 0 0 0 0 -3.7825 -0.4864 -0.4643 H 0 0 0 0 0 0 -2.0812 -0.7895 -0.6618 H 0 0 0 0 0 0 -4.0980 -2.6982 1.1620 H 0 0 0 0 0 0 -2.4490 -3.0031 0.6226 H 0 0 0 0 0 0 -2.9306 -3.9151 2.7104 H 0 0 0 0 0 0 -1.4720 -1.5546 2.5994 H 0 0 0 0 0 0 -1.3826 3.0009 0.0632 N 0 3 0 0 0 0 -0.5700 3.6027 0.0980 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 33 2 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC04094911 > 16_S_20_18_15_17 > -31.9619 > 4.70932e-05 > 1 > 16_S_20_18_15_17 > 16_S_20_18_15_17 > ZINC04094911-1904 $$$$ ZINC04095252 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.7489 5.8993 -0.0941 C 0 0 0 0 0 0 -3.4634 4.6223 -0.0713 N 0 0 0 0 0 0 -2.7262 3.4086 -0.0168 C 0 0 0 0 0 0 -3.4040 2.2341 0.0011 C 0 0 0 0 0 0 -4.8655 2.1789 -0.0161 C 0 0 0 0 0 0 -5.5021 1.1282 0.0315 O 0 0 0 0 0 0 -5.4496 3.3899 -0.0760 N 0 0 0 0 0 0 -6.4547 3.4076 -0.0944 H 0 0 0 0 0 0 -4.8319 4.5998 -0.1059 C 0 0 0 0 0 0 -5.5113 5.6232 -0.1603 O 0 0 0 0 0 0 -2.4609 1.2068 0.0316 N 0 0 0 0 0 0 -1.2775 1.8618 0.0867 C 0 0 0 0 0 0 -1.3549 3.1911 0.0308 N 0 0 0 0 0 0 -0.0975 1.1572 0.2099 N 0 0 0 0 0 0 1.2767 1.6003 0.3067 C 0 0 0 0 0 0 2.2511 0.4800 0.0213 C 0 0 0 0 0 0 3.1518 0.5008 -0.9719 C 0 0 0 0 0 0 -2.6800 -0.2376 -0.0190 C 0 0 0 0 0 0 -2.4972 -0.9260 1.3438 C 0 0 1 0 0 0 -2.9896 -0.3472 2.1281 H 0 0 0 0 0 0 -3.0300 -2.3662 1.3724 C 0 0 0 0 0 0 -2.5822 -2.9781 2.5739 O 0 0 0 0 0 0 -1.1270 -1.0550 1.6558 O 0 0 0 0 0 0 -2.9835 6.4505 -1.0054 H 0 0 0 0 0 0 -3.0397 6.5139 0.7587 H 0 0 0 0 0 0 -1.6669 5.7716 -0.0547 H 0 0 0 0 0 0 -0.2668 0.2220 0.5893 H 0 0 0 0 0 0 1.4346 2.4259 -0.3891 H 0 0 0 0 0 0 1.4553 1.9886 1.3100 H 0 0 0 0 0 0 2.2028 -0.3788 0.6762 H 0 0 0 0 0 0 3.2250 1.3450 -1.6422 H 0 0 0 0 0 0 3.8274 -0.3269 -1.1294 H 0 0 0 0 0 0 -3.6763 -0.4370 -0.4072 H 0 0 0 0 0 0 -1.9976 -0.6644 -0.7556 H 0 0 0 0 0 0 -4.1206 -2.3734 1.3262 H 0 0 0 0 0 0 -2.6621 -2.9372 0.5177 H 0 0 0 0 0 0 -2.9626 -3.8436 2.6354 H 0 0 0 0 0 0 -1.1291 -1.7537 2.3104 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC04095252 > 19_S_23_21_18_20 > -58.0316 > 7.21697e-05 > 1 > 19_S_23_21_18_20 > 19_S_23_21_18_20 > ZINC04095252-1905 $$$$ ZINC04095252 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.6393 5.8568 0.0088 C 0 0 0 0 0 0 -3.3790 4.5906 -0.0140 N 0 0 0 0 0 0 -2.6939 3.3464 -0.0127 C 0 0 0 0 0 0 -3.3707 2.1785 -0.0359 C 0 0 0 0 0 0 -4.8625 2.1888 -0.0471 C 0 0 0 0 0 0 -5.5257 1.1573 -0.0499 O 0 0 0 0 0 0 -5.4003 3.4219 -0.0483 N 0 0 0 0 0 0 -6.4073 3.4717 -0.0569 H 0 0 0 0 0 0 -4.7470 4.6093 -0.0329 C 0 0 0 0 0 0 -5.3823 5.6554 -0.0356 O 0 0 0 0 0 0 -2.4645 1.1497 -0.0304 N 0 0 0 0 0 0 -1.2367 1.7069 0.0323 C 0 0 0 0 0 0 -0.0892 1.0382 0.1062 N 0 0 0 0 0 0 1.2427 1.6104 0.1947 C 0 0 0 0 0 0 2.3087 0.5666 -0.0431 C 0 0 0 0 0 0 3.1792 0.5981 -1.0625 C 0 0 0 0 0 0 -2.7136 -0.3076 -0.0677 C 0 0 0 0 0 0 -2.8055 -0.9220 1.3392 C 0 0 1 0 0 0 -3.6473 -0.4888 1.8831 H 0 0 0 0 0 0 -2.9324 -2.4536 1.3541 C 0 0 0 0 0 0 -2.7276 -2.8808 2.6923 O 0 0 0 0 0 0 -1.6257 -0.6441 2.0557 O 0 0 0 0 0 0 -2.8975 6.4674 -0.8591 H 0 0 0 0 0 0 -2.8943 6.4322 0.9012 H 0 0 0 0 0 0 -1.5584 5.7224 0.0029 H 0 0 0 0 0 0 -0.1478 0.0738 0.4278 H 0 0 0 0 0 0 1.3582 2.4124 -0.5360 H 0 0 0 0 0 0 1.3942 2.0416 1.1859 H 0 0 0 0 0 0 2.3633 -0.2475 0.6676 H 0 0 0 0 0 0 3.1669 1.3906 -1.7965 H 0 0 0 0 0 0 3.9243 -0.1764 -1.1790 H 0 0 0 0 0 0 -3.6306 -0.4947 -0.6270 H 0 0 0 0 0 0 -1.9136 -0.7785 -0.6419 H 0 0 0 0 0 0 -3.9164 -2.7664 0.9997 H 0 0 0 0 0 0 -2.1858 -2.9205 0.7086 H 0 0 0 0 0 0 -2.8737 -3.8169 2.7448 H 0 0 0 0 0 0 -1.6371 -1.3165 2.7392 H 0 0 0 0 0 0 -1.3585 3.0463 0.0186 N 0 3 0 0 0 0 -0.5810 3.6901 0.0596 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 38 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC04095252 > 18_S_22_20_17_19 > -40.966 > 0.000101852 > 1 > 18_S_22_20_17_19 > 18_S_22_20_17_19 > ZINC04095252-1906 $$$$ ZINC04096666 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -5.8874 5.4115 -0.3437 C 0 0 0 0 0 0 -4.7106 5.8079 0.5393 C 0 0 0 0 0 0 -4.8016 5.7843 1.7675 O 0 0 0 0 0 0 -3.4283 6.2754 -0.1644 C 0 0 0 0 0 0 -3.4298 7.3682 -0.7403 O 0 0 0 0 0 0 -2.2389 5.3372 -0.1719 C 0 0 0 0 0 0 -2.3132 4.0596 -0.0256 N 0 0 0 0 0 0 -1.1754 3.2408 -0.1294 C 0 0 0 0 0 0 -1.2480 1.8103 0.2013 C 0 0 0 0 0 0 -2.2637 1.2192 0.5640 O 0 0 0 0 0 0 -0.0832 1.1388 0.0738 N 0 0 0 0 0 0 -0.1297 0.1613 0.3020 H 0 0 0 0 0 0 1.1132 1.7240 -0.3443 C 0 0 0 0 0 0 1.1853 2.9794 -0.6444 N 0 0 0 0 0 0 0.0169 3.7461 -0.5383 C 0 0 0 0 0 0 0.1390 5.0834 -0.8765 N 0 0 0 0 0 0 -0.8762 6.0332 -0.4160 C 0 0 2 0 0 0 -1.0001 6.7602 -1.2203 H 0 0 0 0 0 0 -0.4163 6.7346 0.7178 O 0 0 0 0 0 0 1.4335 5.6072 -0.6920 O 0 0 0 0 0 0 2.1768 0.8546 -0.4031 N 0 0 0 0 0 0 -5.6686 4.4781 -0.8616 H 0 0 0 0 0 0 -6.7823 5.2729 0.2623 H 0 0 0 0 0 0 -6.0831 6.1884 -1.0827 H 0 0 0 0 0 0 0.5210 6.5750 0.6876 H 0 0 0 0 0 0 1.9748 4.8216 -0.6971 H 0 0 0 0 0 0 2.1511 -0.1270 -0.1736 H 0 0 0 0 0 0 3.0932 1.1576 -0.7005 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 17 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 15 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 25 1 0 0 0 20 26 1 0 0 0 21 27 1 0 0 0 21 28 1 0 0 0 M END > ZINC04096666 > 17_R_19_16_6_18 > 8.52635 > 0.00012679 > 1 > 17_R_19_16_6_18 > 17_R_19_16_6_18 > ZINC04096666-1907 $$$$ ZINC04096666 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -5.6469 5.1467 -0.2842 C 0 0 0 0 0 0 -4.6640 5.9682 0.5413 C 0 0 0 0 0 0 -4.9275 6.3034 1.6969 O 0 0 0 0 0 0 -3.3542 6.4029 -0.1336 C 0 0 0 0 0 0 -3.2984 7.5035 -0.6915 O 0 0 0 0 0 0 -2.1954 5.4292 -0.1256 C 0 0 0 0 0 0 -2.3127 4.1560 -0.0222 N 0 0 0 0 0 0 -1.2046 3.2905 -0.1029 C 0 0 0 0 0 0 -1.3808 1.8512 0.1909 C 0 0 0 0 0 0 -2.4824 1.3811 0.4702 O 0 0 0 0 0 0 -0.2450 1.0309 0.1322 N 0 0 0 0 0 0 2.0005 3.3055 -0.6299 H 0 0 0 0 0 0 0.8992 1.5399 -0.1756 C 0 0 0 0 0 0 1.1030 2.8714 -0.4830 N 0 0 0 0 0 0 0.0312 3.7403 -0.4491 C 0 0 0 0 0 0 0.1745 5.0862 -0.7432 N 0 0 0 0 0 0 -0.8066 6.0786 -0.3054 C 0 0 2 0 0 0 -0.8791 6.8282 -1.0952 H 0 0 0 0 0 0 -0.3548 6.7303 0.8599 O 0 0 0 0 0 0 1.4913 5.5934 -0.6664 O 0 0 0 0 0 0 2.0117 0.7412 -0.2169 N 0 0 0 0 0 0 -5.2591 4.1385 -0.4326 H 0 0 0 0 0 0 -6.6042 5.0768 0.2317 H 0 0 0 0 0 0 -5.8076 5.6106 -1.2570 H 0 0 0 0 0 0 0.5285 6.4075 0.9872 H 0 0 0 0 0 0 1.6749 5.9729 -1.5176 H 0 0 0 0 0 0 1.9242 -0.2416 0.0005 H 0 0 0 0 0 0 2.9523 1.0155 -0.4443 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 17 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 15 2 0 0 0 9 11 1 0 0 0 9 10 2 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 25 1 0 0 0 20 26 1 0 0 0 21 27 1 0 0 0 21 28 1 0 0 0 M END > ZINC04096666 > 17_R_19_16_6_18 > 4.22169 > 0.000110764 > 1 > 17_R_19_16_6_18 > 17_R_19_16_6_18 > ZINC04096666-1908 $$$$ ZINC04096666 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -5.7738 6.2308 0.8106 C 0 0 0 0 0 0 -4.9611 5.2401 -0.0144 C 0 0 0 0 0 0 -5.3643 4.0893 -0.1944 O 0 0 0 0 0 0 -3.6485 5.7546 -0.6315 C 0 0 0 0 0 0 -3.6930 6.7714 -1.3303 O 0 0 0 0 0 0 -2.3642 4.9712 -0.3715 C 0 0 0 0 0 0 -2.3298 3.7103 -0.0878 N 0 0 0 0 0 0 -1.0925 3.0334 0.0023 C 0 0 0 0 0 0 -1.0050 1.6390 0.0932 C 0 0 0 0 0 0 -2.1574 0.9213 0.1259 O 0 0 0 0 0 0 0.1763 1.0043 0.1350 N 0 0 0 0 0 0 -2.8764 1.5354 0.0786 H 0 0 0 0 0 0 1.2599 1.7557 0.0802 C 0 0 0 0 0 0 1.3382 3.0724 0.0020 N 0 0 0 0 0 0 0.1470 3.6929 -0.0204 C 0 0 0 0 0 0 0.1235 5.0348 -0.0776 N 0 0 0 0 0 0 -1.0414 5.7819 -0.5370 C 0 0 2 0 0 0 -0.9103 5.9573 -1.6061 H 0 0 0 0 0 0 -1.0476 7.0486 0.0884 O 0 0 0 0 0 0 1.3303 5.6467 -0.4530 O 0 0 0 0 0 0 2.4436 1.0928 0.1050 N 0 0 0 0 0 0 -6.0524 7.0874 0.1968 H 0 0 0 0 0 0 -6.6825 5.7587 1.1832 H 0 0 0 0 0 0 -5.1897 6.5857 1.6591 H 0 0 0 0 0 0 -0.1368 7.2093 0.3039 H 0 0 0 0 0 0 1.9283 4.8966 -0.4764 H 0 0 0 0 0 0 2.4095 0.1199 0.3649 H 0 0 0 0 0 0 3.2732 1.6207 0.3163 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 17 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 11 13 2 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 25 1 0 0 0 20 26 1 0 0 0 21 27 1 0 0 0 21 28 1 0 0 0 M END > ZINC04096666 > 17_R_19_16_6_18 > -83.7296 > 7.77681e-05 > 1 > 17_R_19_16_6_18 > 17_R_19_16_6_18 > ZINC04096666-1909 $$$$ ZINC04097168 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.7775 1.8353 3.8237 C 0 0 0 0 0 0 -0.0653 1.1777 2.6300 C 0 0 1 0 0 0 -0.1193 0.0926 2.7324 H 0 0 0 0 0 0 -0.6617 1.6024 1.2558 C 0 0 1 0 0 0 -0.5498 2.6807 1.1279 H 0 0 0 0 0 0 -0.0591 0.8729 0.0218 C 0 0 1 0 0 0 -0.1832 -0.2023 0.1563 H 0 0 0 0 0 0 -0.7775 1.2630 -1.3112 C 0 0 0 0 0 0 0.0233 0.9863 -2.5050 N 0 0 0 0 0 0 1.4000 1.0528 -2.4500 C 0 0 0 0 0 0 2.0647 1.1153 -1.2771 C 0 0 0 0 0 0 3.5256 1.2262 -1.2794 C 0 0 0 0 0 0 4.0758 1.2516 -2.5091 N 0 0 0 0 0 0 3.3363 1.1795 -3.6962 C 0 0 0 0 0 0 2.0416 1.0843 -3.6841 N 0 0 0 0 0 0 4.2253 1.2917 -0.2695 O 0 0 0 0 0 0 1.3823 1.0742 -0.0785 N 0 0 0 0 0 0 -2.0458 1.3057 1.2918 O 0 0 0 0 0 0 1.2930 1.5582 2.7281 O 0 0 0 0 0 0 -0.7393 2.9232 3.7529 H 0 0 0 0 0 0 -1.8289 1.5503 3.8703 H 0 0 0 0 0 0 -0.3257 1.5452 4.7723 H 0 0 0 0 0 0 -1.7435 0.7632 -1.3857 H 0 0 0 0 0 0 -0.9833 2.3340 -1.3055 H 0 0 0 0 0 0 -0.4229 1.0549 -3.4065 H 0 0 0 0 0 0 3.9330 1.2106 -4.6089 H 0 0 0 0 0 0 5.0773 1.3274 -2.5477 H 0 0 0 0 0 0 1.8825 1.2821 0.7840 H 0 0 0 0 0 0 -2.1475 0.3797 1.4490 H 0 0 0 0 0 0 1.6383 1.2699 3.5606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 18 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 16 2 0 0 0 13 27 1 0 0 0 13 14 1 0 0 0 14 26 1 0 0 0 14 15 2 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC04097168 > 2_S_19_4_1_3 > 4_R_18_2_6_5 > 6_R_17_4_8_7 > -4.69385 > 0.000147963 > 1 > 2_S_19_4_1_3 > 4_R_18_2_6_5 > 6_R_17_4_8_7 > 2_S_19_4_1_3 > 4_R_18_2_6_5 > 6_R_17_4_8_7 > ZINC04097168-1910 $$$$ ZINC04097168 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.7391 1.8317 3.8267 C 0 0 0 0 0 0 -0.0469 1.1768 2.6200 C 0 0 1 0 0 0 -0.0907 0.0915 2.7256 H 0 0 0 0 0 0 -0.6758 1.5949 1.2583 C 0 0 1 0 0 0 -0.5808 2.6748 1.1299 H 0 0 0 0 0 0 -0.0868 0.8754 0.0126 C 0 0 1 0 0 0 -0.1954 -0.2021 0.1419 H 0 0 0 0 0 0 -0.8117 1.2718 -1.3026 C 0 0 0 0 0 0 -0.0208 0.9797 -2.4989 N 0 0 0 0 0 0 1.3669 1.0547 -2.5089 C 0 0 0 0 0 0 2.0204 1.1364 -1.3243 C 0 0 0 0 0 0 3.4923 1.2505 -1.2846 C 0 0 0 0 0 0 4.1699 1.2583 -2.5104 N 0 0 0 0 0 0 3.4866 1.1682 -3.6094 C 0 0 0 0 0 0 2.1037 1.0633 -3.6782 N 0 0 0 0 0 0 4.1018 1.3335 -0.2177 O 0 0 0 0 0 0 1.3422 1.1028 -0.1189 N 0 0 0 0 0 0 -2.0546 1.2787 1.3186 O 0 0 0 0 0 0 1.3108 1.5666 2.6879 O 0 0 0 0 0 0 -0.7085 2.9197 3.7543 H 0 0 0 0 0 0 -1.7877 1.5408 3.8945 H 0 0 0 0 0 0 -0.2669 1.5453 4.7665 H 0 0 0 0 0 0 -1.7843 0.7832 -1.3656 H 0 0 0 0 0 0 -1.0033 2.3456 -1.2961 H 0 0 0 0 0 0 -0.5392 0.9210 -3.3603 H 0 0 0 0 0 0 3.9833 1.1707 -4.5810 H 0 0 0 0 0 0 1.6275 0.9993 -4.5628 H 0 0 0 0 0 0 1.8416 1.3199 0.7414 H 0 0 0 0 0 0 -2.1403 0.3574 1.5100 H 0 0 0 0 0 0 1.6713 1.2956 3.5200 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 18 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 16 2 0 0 0 13 14 2 0 0 0 14 26 1 0 0 0 14 15 1 0 0 0 15 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC04097168 > 2_S_19_4_1_3 > 4_R_18_2_6_5 > 6_R_17_4_8_7 > 21.5135 > 6.92369e-05 > 1 > 2_S_19_4_1_3 > 4_R_18_2_6_5 > 6_R_17_4_8_7 > 2_S_19_4_1_3 > 4_R_18_2_6_5 > 6_R_17_4_8_7 > ZINC04097168-1911 $$$$ ZINC04097168 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.7876 1.7820 3.8345 C 0 0 0 0 0 0 -0.0147 1.2180 2.6302 C 0 0 1 0 0 0 0.0457 0.1322 2.7206 H 0 0 0 0 0 0 -0.6644 1.5912 1.2638 C 0 0 1 0 0 0 -0.6465 2.6757 1.1406 H 0 0 0 0 0 0 -0.0304 0.9157 0.0119 C 0 0 1 0 0 0 -0.1169 -0.1659 0.1274 H 0 0 0 0 0 0 -0.7517 1.3096 -1.3141 C 0 0 0 0 0 0 0.0402 1.0005 -2.5061 N 0 0 0 0 0 0 1.3800 1.0796 -2.4923 C 0 0 0 0 0 0 2.0641 1.1812 -1.2643 C 0 0 0 0 0 0 3.4582 1.2893 -1.3601 C 0 0 0 0 0 0 4.0921 1.2976 -2.5372 N 0 0 0 0 0 0 3.3301 1.1975 -3.6216 C 0 0 0 0 0 0 2.0044 1.0886 -3.6693 N 0 0 0 0 0 0 4.1759 1.3544 -0.2094 O 0 0 0 0 0 0 1.4020 1.1813 -0.0825 N 0 0 0 0 0 0 -2.0161 1.1799 1.3093 O 0 0 0 0 0 0 1.2979 1.7420 2.7356 O 0 0 0 0 0 0 -0.8697 2.8681 3.7756 H 0 0 0 0 0 0 -1.8013 1.3832 3.8824 H 0 0 0 0 0 0 -0.3033 1.5323 4.7786 H 0 0 0 0 0 0 -1.7254 0.8230 -1.3779 H 0 0 0 0 0 0 -0.9410 2.3839 -1.3157 H 0 0 0 0 0 0 -0.3926 1.0539 -3.4128 H 0 0 0 0 0 0 3.8442 1.2051 -4.5710 H 0 0 0 0 0 0 3.5475 1.2025 0.4792 H 0 0 0 0 0 0 1.7831 1.6402 0.7401 H 0 0 0 0 0 0 -2.0367 0.2409 1.4107 H 0 0 0 0 0 0 1.6285 1.5513 3.6015 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 18 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 26 1 0 0 0 14 15 2 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC04097168 > 2_S_19_4_1_3 > 4_R_18_2_6_5 > 6_R_17_4_8_7 > -68.7988 > 6.5222e-05 > 1 > 2_S_19_4_1_3 > 4_R_18_2_6_5 > 6_R_17_4_8_7 > 2_S_19_4_1_3 > 4_R_18_2_6_5 > 6_R_17_4_8_7 > ZINC04097168-1912 $$$$ ZINC04097533 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -0.0666 -0.0619 -0.1758 C 0 0 0 0 0 0 -0.0197 1.4515 -0.1288 C 0 0 0 0 0 0 1.0658 2.2001 0.1535 C 0 0 0 0 0 0 1.0754 3.7221 0.1854 C 0 0 0 0 0 0 -0.1706 4.2870 -0.1912 O 0 0 0 0 0 0 2.3122 1.5733 0.4512 C 0 0 0 0 0 0 3.3137 1.0516 0.7031 N 0 0 0 0 0 0 -0.9111 -0.5556 0.8657 O 0 0 0 0 0 0 -1.0167 -1.9585 0.9094 C 0 0 1 0 0 0 0.0079 -2.3529 0.9853 H 0 0 0 0 0 0 -1.8745 -2.3401 2.1241 C 0 0 1 0 0 0 -2.8678 -1.9059 1.9945 H 0 0 0 0 0 0 -1.9699 -3.8652 2.2149 C 0 0 2 0 0 0 -0.9735 -4.2743 2.3951 H 0 0 0 0 0 0 -2.5146 -4.4206 0.8961 C 0 0 1 0 0 0 -3.5252 -4.0383 0.7407 H 0 0 0 0 0 0 -1.6191 -3.9519 -0.2754 C 0 0 2 0 0 0 -0.6049 -4.3352 -0.1468 H 0 0 0 0 0 0 -1.5882 -2.5121 -0.2532 O 0 0 0 0 0 0 -2.1399 -4.3779 -1.6565 C 0 0 0 0 0 0 -1.2680 -3.9430 -2.7002 O 0 0 0 0 0 0 -2.5866 -5.8354 0.9960 O 0 0 0 0 0 0 -2.8144 -4.2399 3.2985 O 0 0 0 0 0 0 -1.2846 -1.8021 3.3015 O 0 0 0 0 0 0 -0.4633 -0.3679 -1.1453 H 0 0 0 0 0 0 0.9276 -0.4991 -0.0789 H 0 0 0 0 0 0 -0.9588 1.9397 -0.3438 H 0 0 0 0 0 0 1.3345 4.0525 1.1924 H 0 0 0 0 0 0 1.8555 4.0854 -0.4854 H 0 0 0 0 0 0 -0.1095 5.2311 -0.1560 H 0 0 0 0 0 0 -2.2298 -5.4645 -1.6996 H 0 0 0 0 0 0 -3.1366 -3.9687 -1.8255 H 0 0 0 0 0 0 -1.6469 -4.2048 -3.5505 H 0 0 0 0 0 0 -3.0039 -6.0092 1.8576 H 0 0 0 0 0 0 -2.4899 -3.7394 4.0663 H 0 0 0 0 0 0 -1.1617 -0.8539 3.1317 H 0 0 0 0 0 0 1 2 1 0 0 0 1 8 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 30 1 0 0 0 6 7 3 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC04097533 > 9_R_19_8_11_10 > 11_R_24_9_13_12 > 13_S_23_11_15_14 > 15_R_22_13_17_16 > 17_R_19_15_20_18 > 20.6973 > 8.65279e-05 > 1 > 9_R_19_8_11_10 > 11_R_24_9_13_12 > 13_S_23_11_15_14 > 15_R_22_13_17_16 > 17_R_19_15_20_18 > 9_R_19_8_11_10 > 11_R_24_9_13_12 > 13_S_23_11_15_14 > 15_R_22_13_17_16 > 17_R_19_15_20_18 > ZINC04097533-1913 $$$$ ZINC04098793 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -1.1315 2.0792 -1.9079 C 0 0 0 0 0 0 -1.5855 0.9867 -1.1060 O 0 0 0 0 0 0 -2.4537 1.2702 0.0096 C 0 0 1 0 0 0 -1.7594 2.0738 1.1312 C 0 0 0 0 0 0 -2.6780 2.8896 2.0508 C 0 0 0 0 0 0 -4.1506 2.4286 2.0467 C 0 0 2 0 0 0 -4.7482 2.4299 0.6273 C 0 0 0 0 0 0 -3.8114 1.8656 -0.4394 C 0 0 0 0 0 0 -4.1802 1.8577 -1.6152 O 0 0 0 0 0 0 -5.0151 3.2814 2.9971 C 0 0 0 0 0 0 -6.2551 2.6178 3.1974 O 0 0 0 0 0 0 -4.2523 1.1379 2.6088 O 0 0 0 0 0 0 -0.4840 2.0129 1.2446 N 0 0 0 0 0 0 0.2824 2.7204 2.2719 C 0 0 0 0 0 0 0.2766 4.2609 2.0705 C 0 0 0 0 0 0 0.4118 4.5834 0.7020 O 0 0 0 0 0 0 1.7212 2.1637 2.2225 C 0 0 0 0 0 0 2.1187 2.1081 0.8665 O 0 0 0 0 0 0 -0.4338 1.6988 -2.6536 H 0 0 0 0 0 0 -1.9359 2.5728 -2.4512 H 0 0 0 0 0 0 -0.6005 2.8329 -1.3276 H 0 0 0 0 0 0 -2.3043 2.8541 3.0729 H 0 0 0 0 0 0 -2.6343 3.9302 1.7290 H 0 0 0 0 0 0 -5.6892 1.8800 0.6027 H 0 0 0 0 0 0 -4.9808 3.4517 0.3284 H 0 0 0 0 0 0 -4.5264 3.4069 3.9655 H 0 0 0 0 0 0 -5.1807 4.2809 2.5903 H 0 0 0 0 0 0 -6.8167 3.1671 3.7276 H 0 0 0 0 0 0 -5.1451 1.1173 2.9553 H 0 0 0 0 0 0 -2.6944 0.2974 0.4383 H 0 0 0 0 0 0 -0.1028 2.4988 3.2691 H 0 0 0 0 0 0 -0.6345 4.7174 2.4533 H 0 0 0 0 0 0 1.0949 4.7201 2.6270 H 0 0 0 0 0 0 1.0625 3.9801 0.3545 H 0 0 0 0 0 0 2.4201 2.7636 2.8068 H 0 0 0 0 0 0 1.7454 1.1517 2.6298 H 0 0 0 0 0 0 1.3667 1.7193 0.4242 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 30 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 13 2 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 M END > ZINC04098793 > 3_S_2_8_4_30 > 6_S_12_10_7_5 > 24.2372 > 9.49156e-05 > 1 > 3_S_2_8_4_30 > 6_S_12_10_7_5 > 3_S_2_8_4_30 > 6_S_12_10_7_5 > ZINC04098793-1914 $$$$ ZINC04098793 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 -0.4086 2.0217 -2.1503 C 0 0 0 0 0 0 -0.7618 0.9522 -1.2676 O 0 0 0 0 0 0 -1.9594 1.0620 -0.4756 C 0 0 1 0 0 0 -1.7711 2.0345 0.6561 C 0 0 0 0 0 0 -2.9389 2.8374 1.1903 C 0 0 0 0 0 0 -4.2583 2.0455 0.9936 C 0 0 2 0 0 0 -4.5162 1.6968 -0.4951 C 0 0 0 0 0 0 -3.2535 1.3302 -1.2818 C 0 0 0 0 0 0 -3.2984 1.2492 -2.5057 O 0 0 0 0 0 0 -5.4774 2.7773 1.5949 C 0 0 0 0 0 0 -6.5444 1.8443 1.6810 O 0 0 0 0 0 0 -4.1986 0.8531 1.7529 O 0 0 0 0 0 0 -0.0257 2.8290 2.2891 C 0 0 0 0 0 0 0.3276 4.2957 1.9552 C 0 0 0 0 0 0 -0.8228 5.0008 1.5180 O 0 0 0 0 0 0 1.2089 2.0307 2.7617 C 0 0 0 0 0 0 1.8803 1.5026 1.6210 O 0 0 0 0 0 0 0.6102 1.8627 -2.5043 H 0 0 0 0 0 0 -1.0398 2.0632 -3.0369 H 0 0 0 0 0 0 -0.4352 2.9947 -1.6592 H 0 0 0 0 0 0 -2.7953 3.0920 2.2394 H 0 0 0 0 0 0 -2.9998 3.7759 0.6376 H 0 0 0 0 0 0 -5.2428 0.8884 -0.5848 H 0 0 0 0 0 0 -4.9569 2.5561 -1.0010 H 0 0 0 0 0 0 -5.2618 3.1545 2.5969 H 0 0 0 0 0 0 -5.7704 3.6341 0.9845 H 0 0 0 0 0 0 -7.3369 2.2885 1.9588 H 0 0 0 0 0 0 -5.1223 0.6514 1.9252 H 0 0 0 0 0 0 -2.1107 0.0831 -0.0191 H 0 0 0 0 0 0 -0.7828 2.8108 3.0741 H 0 0 0 0 0 0 0.7353 4.7962 2.8355 H 0 0 0 0 0 0 1.0965 4.3394 1.1811 H 0 0 0 0 0 0 -0.5771 5.9043 1.3489 H 0 0 0 0 0 0 1.8832 2.6475 3.3593 H 0 0 0 0 0 0 0.8979 1.1975 3.3952 H 0 0 0 0 0 0 2.6763 1.0600 1.9015 H 0 0 0 0 0 0 -0.5621 2.1252 1.1148 N 0 3 0 0 0 0 0.1707 1.5691 0.6560 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 29 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 37 2 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 30 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC04098793 > 3_S_2_8_4_29 > 6_S_12_10_7_5 > 32.1018 > 6.71713e-05 > 1 > 3_S_2_8_4_29 > 6_S_12_10_7_5 > 3_S_2_8_4_29 > 6_S_12_10_7_5 > ZINC04098793-1915 $$$$ ZINC04109524 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.1110 1.5471 -0.0017 C 0 0 0 0 0 0 0.0795 0.0189 0.0523 C 0 0 0 0 0 0 0.6945 -0.4812 -1.1257 O 0 0 0 0 0 0 0.7809 -1.8493 -1.2880 C 0 0 0 0 0 0 0.2919 -2.8048 -0.3626 C 0 0 0 0 0 0 0.4262 -4.1887 -0.6154 C 0 0 0 0 0 0 1.0568 -4.6169 -1.8065 C 0 0 0 0 0 0 1.5446 -3.6743 -2.7305 C 0 0 0 0 0 0 1.4040 -2.3012 -2.4666 C 0 0 0 0 0 0 1.8702 -1.3779 -3.3498 O 0 0 0 0 0 0 -0.0945 -5.1520 0.3689 C 0 0 0 0 0 0 -0.0009 -6.4228 0.1976 N 0 0 0 0 0 0 -0.5027 -7.2068 1.1440 N 0 0 0 0 0 0 -0.4165 -8.6118 1.1283 C 0 0 0 0 0 0 -1.0232 -9.4642 2.0864 C 0 0 0 0 0 0 -0.7412 -10.7124 1.8304 N 0 0 0 0 0 0 0.0503 -10.6577 0.6676 O 0 0 0 0 0 0 0.2334 -9.3271 0.2459 N 0 0 0 0 0 0 -1.8292 -9.0641 3.1603 N 0 0 0 0 0 0 1.1358 1.9151 -0.0572 H 0 0 0 0 0 0 -0.4265 1.9185 -0.8745 H 0 0 0 0 0 0 -0.3521 1.9790 0.8856 H 0 0 0 0 0 0 0.6138 -0.3278 0.9383 H 0 0 0 0 0 0 -0.9542 -0.3244 0.1181 H 0 0 0 0 0 0 -0.1907 -2.4922 0.5501 H 0 0 0 0 0 0 1.1708 -5.6709 -2.0193 H 0 0 0 0 0 0 2.0260 -4.0040 -3.6396 H 0 0 0 0 0 0 1.6890 -0.5140 -3.0047 H 0 0 0 0 0 0 -0.5706 -4.7511 1.2655 H 0 0 0 0 0 0 -0.9252 -6.8303 1.9780 H 0 0 0 0 0 0 -2.3466 -8.2073 3.0557 H 0 0 0 0 0 0 -2.3261 -9.8082 3.6259 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC04109524 > 4.88731 > 8.35198e-05 > 1 > ZINC04109524-1916 $$$$ ZINC04123859 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 3.5186 1.9998 1.6606 C 0 0 0 0 0 0 2.2145 1.6993 1.1934 O 0 0 0 0 0 0 1.2669 2.6363 1.2727 C 0 0 0 0 0 0 1.4441 3.7659 1.7248 O 0 0 0 0 0 0 0.1007 2.0995 0.7555 N 0 0 0 0 0 0 -1.1711 2.7129 0.6106 C 0 0 0 0 0 0 -1.5408 3.9147 1.2603 C 0 0 0 0 0 0 -2.8264 4.4565 1.0733 C 0 0 0 0 0 0 -3.7593 3.8085 0.2367 C 0 0 0 0 0 0 -3.4002 2.6021 -0.3964 C 0 0 0 0 0 0 -2.1147 2.0594 -0.2095 C 0 0 0 0 0 0 -4.9948 4.3130 0.0554 N 0 0 0 0 0 0 -5.4699 5.5471 -0.3800 C 0 0 0 0 0 0 -6.7141 5.8897 -0.4707 N 0 0 0 0 0 0 -7.6888 5.0024 -0.0349 N 0 3 0 0 0 0 -8.3607 5.3055 0.9429 O 0 0 0 0 0 0 -7.8454 3.9387 -0.6306 O 0 5 0 0 0 0 -4.4871 6.4368 -0.7598 N 0 0 0 0 0 0 4.1703 1.1366 1.5277 H 0 0 0 0 0 0 3.9451 2.8384 1.1084 H 0 0 0 0 0 0 3.5016 2.2552 2.7210 H 0 0 0 0 0 0 0.2104 1.1633 0.4017 H 0 0 0 0 0 0 -0.8612 4.4371 1.9162 H 0 0 0 0 0 0 -3.0942 5.3707 1.5840 H 0 0 0 0 0 0 -4.1004 2.0875 -1.0388 H 0 0 0 0 0 0 -1.8584 1.1370 -0.7097 H 0 0 0 0 0 0 -5.6810 3.5672 0.0833 H 0 0 0 0 0 0 -3.5006 6.2218 -0.7423 H 0 0 0 0 0 0 -4.6862 7.3652 -1.1040 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC04123859 > -12.8422 > 7.39036e-05 > 1 > ZINC04123859-1917 $$$$ ZINC04123868 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 6.9919 -2.9359 -2.8627 C 0 0 0 0 0 0 5.8038 -2.2415 -2.2181 C 0 0 0 0 0 0 4.5518 -2.8908 -2.2128 C 0 0 0 0 0 0 3.4306 -2.2742 -1.6296 C 0 0 0 0 0 0 3.5524 -1.0034 -1.0316 C 0 0 0 0 0 0 4.8009 -0.3495 -1.0404 C 0 0 0 0 0 0 5.9333 -0.9539 -1.6408 C 0 0 0 0 0 0 7.2167 -0.3370 -1.6516 N 0 0 0 0 0 0 7.5288 0.9678 -1.5732 C 0 0 0 0 0 0 6.7114 1.8799 -1.4856 O 0 0 0 0 0 0 9.0138 1.2997 -1.6204 C 0 0 0 0 0 0 2.4867 -0.3948 -0.4738 N 0 0 0 0 0 0 1.5570 -0.7802 0.4883 C 0 0 0 0 0 0 0.5284 -0.0938 0.8672 N 0 0 0 0 0 0 0.2515 1.1059 0.2273 N 0 3 0 0 0 0 1.0110 2.0589 0.3821 O 0 0 0 0 0 0 -0.7455 1.1747 -0.4808 O 0 5 0 0 0 0 1.8161 -2.0001 1.0771 N 0 0 0 0 0 0 7.7655 -3.1377 -2.1216 H 0 0 0 0 0 0 6.7020 -3.8873 -3.3097 H 0 0 0 0 0 0 7.4146 -2.3147 -3.6531 H 0 0 0 0 0 0 4.4394 -3.8662 -2.6635 H 0 0 0 0 0 0 2.4746 -2.7789 -1.6467 H 0 0 0 0 0 0 4.8832 0.6175 -0.5663 H 0 0 0 0 0 0 7.9926 -0.9592 -1.8042 H 0 0 0 0 0 0 9.5446 0.8037 -0.8080 H 0 0 0 0 0 0 9.4464 0.9873 -2.5706 H 0 0 0 0 0 0 9.1645 2.3748 -1.5166 H 0 0 0 0 0 0 2.5048 0.5951 -0.6974 H 0 0 0 0 0 0 1.2373 -2.3934 1.8051 H 0 0 0 0 0 0 2.6273 -2.5612 0.8632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC04123868 > -0.553212 > 7.0674e-05 > 1 > ZINC04123868-1918 $$$$ ZINC04123870 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -3.5790 -2.3075 1.3260 C 0 0 0 0 0 0 -2.2748 -3.0101 0.9890 C 0 0 0 0 0 0 -2.0634 -4.3248 1.4535 C 0 0 0 0 0 0 -0.8656 -5.0007 1.1606 C 0 0 0 0 0 0 0.1315 -4.3715 0.3876 C 0 0 0 0 0 0 -0.0740 -3.0546 -0.0722 C 0 0 0 0 0 0 -1.2715 -2.3599 0.2292 C 0 0 0 0 0 0 -1.5288 -1.0378 -0.2270 N 0 0 0 0 0 0 -0.6274 -0.0828 -0.6628 C 0 0 0 0 0 0 0.5922 -0.1914 -0.7755 O 0 0 0 0 0 0 -1.3155 1.0253 -0.9472 O 0 0 0 0 0 0 -0.6165 2.1658 -1.4165 C 0 0 0 0 0 0 1.2881 -5.0032 0.1027 N 0 0 0 0 0 0 1.5910 -6.2318 -0.4776 C 0 0 0 0 0 0 2.7752 -6.7328 -0.6180 N 0 0 0 0 0 0 3.8592 -6.0480 -0.0875 N 0 3 0 0 0 0 4.4511 -6.5383 0.8662 O 0 0 0 0 0 0 4.1912 -4.9728 -0.5805 O 0 5 0 0 0 0 0.4969 -6.9250 -0.9514 N 0 0 0 0 0 0 -4.1282 -2.0669 0.4155 H 0 0 0 0 0 0 -4.2199 -2.9323 1.9485 H 0 0 0 0 0 0 -3.3835 -1.3837 1.8714 H 0 0 0 0 0 0 -2.8178 -4.8234 2.0443 H 0 0 0 0 0 0 -0.7133 -6.0034 1.5349 H 0 0 0 0 0 0 0.6942 -2.5925 -0.6737 H 0 0 0 0 0 0 -2.4755 -0.7028 -0.1641 H 0 0 0 0 0 0 0.1145 2.5030 -0.6803 H 0 0 0 0 0 0 -0.0941 1.9445 -2.3482 H 0 0 0 0 0 0 -1.3154 2.9810 -1.6021 H 0 0 0 0 0 0 2.0611 -4.3502 0.1782 H 0 0 0 0 0 0 -0.4462 -6.5664 -0.9192 H 0 0 0 0 0 0 0.5699 -7.8189 -1.4153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC04123870 > -9.39314 > 0.000117516 > 1 > ZINC04123870-1919 $$$$ ZINC04126697 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.0467 5.4369 -0.0116 C 0 0 0 0 0 0 0.0147 3.9717 -0.0070 N 0 0 0 0 0 0 -1.2357 3.3114 0.0285 C 0 0 0 0 0 0 -1.2504 1.9599 0.0308 C 0 0 0 0 0 0 -0.0305 1.1551 0.0194 C 0 0 0 0 0 0 -0.0936 -0.0787 0.0619 O 0 0 0 0 0 0 1.1247 1.8795 -0.0292 N 0 0 0 0 0 0 1.1852 3.2583 -0.0408 C 0 0 0 0 0 0 2.2710 3.8447 -0.0812 O 0 0 0 0 0 0 2.4101 1.1547 -0.0571 C 0 0 0 0 0 0 -2.5862 1.5594 0.0639 N 0 0 0 0 0 0 -3.2725 2.7202 0.0895 C 0 0 0 0 0 0 -2.5278 3.8268 0.0620 N 0 0 0 0 0 0 -3.1520 0.2170 0.0633 C 0 0 0 0 0 0 -3.2717 -0.3935 1.4748 C 0 0 1 0 0 0 -3.9714 0.2065 2.0599 H 0 0 0 0 0 0 -3.7725 -1.8448 1.4383 C 0 0 0 0 0 0 -3.7530 -2.3889 2.7861 N 0 0 0 0 0 0 -4.4903 -3.4218 3.1996 C 0 0 0 0 0 0 -5.2820 -4.0173 2.4741 O 0 0 0 0 0 0 -2.0271 -0.3735 2.1546 O 0 0 0 0 0 0 0.6088 5.8088 0.8461 H 0 0 0 0 0 0 0.5303 5.8044 -0.9176 H 0 0 0 0 0 0 -0.9485 5.8793 0.0326 H 0 0 0 0 0 0 2.9955 1.4505 -0.9294 H 0 0 0 0 0 0 2.9962 1.3941 0.8316 H 0 0 0 0 0 0 2.3200 0.0683 -0.0960 H 0 0 0 0 0 0 -4.3522 2.7582 0.1204 H 0 0 0 0 0 0 -4.1393 0.2621 -0.3992 H 0 0 0 0 0 0 -2.5511 -0.4184 -0.5879 H 0 0 0 0 0 0 -4.7817 -1.8837 1.0222 H 0 0 0 0 0 0 -3.1400 -2.4643 0.8005 H 0 0 0 0 0 0 -3.1119 -1.9383 3.4261 H 0 0 0 0 0 0 -4.2939 -3.6597 4.2565 H 0 0 0 0 0 0 -1.3490 -0.6751 1.5562 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC04126697 > 15_R_21_14_17_16 > -17.1152 > 7.45622e-05 > 1 > 15_R_21_14_17_16 > 15_R_21_14_17_16 > ZINC04126697-1920 $$$$ ZINC04126697 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.0530 5.4275 0.0605 C 0 0 0 0 0 0 0.0108 3.9604 0.0139 N 0 0 0 0 0 0 -1.2252 3.2783 0.0153 C 0 0 0 0 0 0 -1.2780 1.9367 -0.0301 C 0 0 0 0 0 0 -0.0128 1.1384 -0.0622 C 0 0 0 0 0 0 -0.0629 -0.0938 -0.0823 O 0 0 0 0 0 0 1.1335 1.8789 -0.0635 N 0 0 0 0 0 0 1.1836 3.2542 -0.0238 C 0 0 0 0 0 0 2.2554 3.8570 -0.0224 O 0 0 0 0 0 0 2.4281 1.1693 -0.1009 C 0 0 0 0 0 0 -2.6007 1.5620 0.0028 N 0 0 0 0 0 0 -3.3532 2.6825 0.0658 C 0 0 0 0 0 0 -3.1825 0.2058 0.0146 C 0 0 0 0 0 0 -3.2931 -0.3771 1.4395 C 0 0 1 0 0 0 -4.0439 0.1890 1.9941 H 0 0 0 0 0 0 -3.6811 -1.8616 1.4453 C 0 0 0 0 0 0 -3.7351 -2.3422 2.8176 N 0 0 0 0 0 0 -4.5154 -3.3455 3.2296 C 0 0 0 0 0 0 -5.2779 -3.9493 2.4813 O 0 0 0 0 0 0 -2.0579 -0.2271 2.1172 O 0 0 0 0 0 0 0.5796 5.7663 0.9553 H 0 0 0 0 0 0 0.5904 5.8234 -0.8040 H 0 0 0 0 0 0 -0.9335 5.8887 0.0678 H 0 0 0 0 0 0 3.0180 1.4917 -0.9611 H 0 0 0 0 0 0 3.0088 1.3900 0.7967 H 0 0 0 0 0 0 2.3531 0.0826 -0.1670 H 0 0 0 0 0 0 -4.4326 2.7222 0.1164 H 0 0 0 0 0 0 -4.1664 0.2395 -0.4575 H 0 0 0 0 0 0 -2.5680 -0.4348 -0.6202 H 0 0 0 0 0 0 -4.6489 -1.9897 0.9547 H 0 0 0 0 0 0 -2.9639 -2.4644 0.8857 H 0 0 0 0 0 0 -3.1385 -1.8792 3.4890 H 0 0 0 0 0 0 -4.3847 -3.5461 4.3041 H 0 0 0 0 0 0 -1.4326 -0.8286 1.7273 H 0 0 0 0 0 0 -2.5146 3.7418 0.0711 N 0 3 0 0 0 0 -2.8031 4.7125 0.1245 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 27 1 0 0 0 12 35 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 20 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC04126697 > 14_R_20_13_16_15 > 17.5788 > 7.68039e-05 > 1 > 14_R_20_13_16_15 > 14_R_20_13_16_15 > ZINC04126697-1921 $$$$ ZINC04133982 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.9342 0.5146 -2.6290 C 0 0 0 0 0 0 0.5585 -0.7043 -3.4886 C 0 0 0 0 0 0 -0.0119 -0.2660 -4.7154 O 0 0 0 0 0 0 -1.1936 0.5039 -4.5265 C 0 0 0 0 0 0 -0.8660 1.7553 -3.6962 C 0 0 0 0 0 0 -0.2532 1.3561 -2.4224 N 0 0 0 0 0 0 -0.8062 1.6641 -1.2250 C 0 0 0 0 0 0 -1.8400 2.3273 -1.1394 O 0 0 0 0 0 0 -0.1234 1.1742 0.0584 C 0 0 0 0 0 0 -0.9267 1.6921 1.6117 S 0 0 0 0 0 0 0.1542 0.9158 2.7561 C 0 0 0 0 0 0 -0.0291 1.0115 4.1073 N 0 0 0 0 0 0 -0.7530 1.5022 4.6064 H 0 0 0 0 0 0 0.9931 0.2890 4.6685 C 0 0 0 0 0 0 1.7412 -0.2060 3.6214 C 0 0 0 0 0 0 1.1910 0.2043 2.4103 N 0 0 0 0 0 0 2.8935 -1.0128 3.9096 C 0 0 0 0 0 0 3.0938 -1.1838 5.2803 N 0 0 0 0 0 0 2.2765 -0.6392 6.2625 C 0 0 0 0 0 0 1.2178 0.1018 6.0045 N 0 0 0 0 0 0 2.5709 -0.8735 7.5422 N 0 0 0 0 0 0 3.6835 -1.5435 3.1321 O 0 0 0 0 0 0 1.6922 1.1055 -3.1452 H 0 0 0 0 0 0 1.4045 0.1698 -1.7096 H 0 0 0 0 0 0 -0.1402 -1.3547 -2.9597 H 0 0 0 0 0 0 1.4456 -1.3000 -3.7057 H 0 0 0 0 0 0 -1.9615 -0.0978 -4.0373 H 0 0 0 0 0 0 -1.5878 0.7915 -5.5014 H 0 0 0 0 0 0 -1.7718 2.3501 -3.5673 H 0 0 0 0 0 0 -0.1659 2.3899 -4.2406 H 0 0 0 0 0 0 -0.0932 0.0846 0.0399 H 0 0 0 0 0 0 0.9029 1.5418 0.0701 H 0 0 0 0 0 0 3.3598 -1.4280 7.8343 H 0 0 0 0 0 0 1.9619 -0.4669 8.2385 H 0 0 0 0 0 0 3.8986 -1.7476 5.4951 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 16 2 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 22 2 0 0 0 18 35 1 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 19 20 2 0 0 0 21 34 1 0 0 0 21 33 1 0 0 0 M END > ZINC04133982 > -48.8497 > 8.27201e-05 > 1 > ZINC04133982-1922 $$$$ ZINC04133982 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.0000 -0.6633 -2.4719 C 0 0 0 0 0 0 -1.3975 -1.2492 -2.7348 C 0 0 0 0 0 0 -1.8286 -0.8886 -4.0412 O 0 0 0 0 0 0 -1.9157 0.5206 -4.2199 C 0 0 0 0 0 0 -0.5335 1.1551 -3.9973 C 0 0 0 0 0 0 -0.0334 0.7935 -2.6645 N 0 0 0 0 0 0 0.2536 1.7228 -1.7218 C 0 0 0 0 0 0 0.1431 2.9286 -1.9454 O 0 0 0 0 0 0 0.7305 1.2576 -0.3400 C 0 0 0 0 0 0 1.1345 2.5909 0.8345 S 0 0 0 0 0 0 1.5913 1.5953 2.2045 C 0 0 0 0 0 0 1.5914 0.2531 2.2298 N 0 0 0 0 0 0 2.0656 3.1276 3.5806 H 0 0 0 0 0 0 2.0249 -0.0408 3.5189 C 0 0 0 0 0 0 2.2665 1.0988 4.2127 C 0 0 0 0 0 0 1.9869 2.1458 3.3653 N 0 0 0 0 0 0 2.7317 1.1137 5.5902 C 0 0 0 0 0 0 2.8919 -0.1323 6.0880 N 0 0 0 0 0 0 2.6315 -1.3067 5.3392 C 0 0 0 0 0 0 2.2138 -1.3037 4.1021 N 0 0 0 0 0 0 2.8626 -2.4653 6.0454 N 0 0 0 0 0 0 2.9486 2.1505 6.2128 O 0 0 0 0 0 0 0.7136 -1.0899 -3.1781 H 0 0 0 0 0 0 0.3376 -0.9770 -1.4855 H 0 0 0 0 0 0 -2.1146 -0.8973 -1.9911 H 0 0 0 0 0 0 -1.3702 -2.3366 -2.6607 H 0 0 0 0 0 0 -2.6527 0.9426 -3.5344 H 0 0 0 0 0 0 -2.2667 0.7277 -5.2311 H 0 0 0 0 0 0 -0.6026 2.2335 -4.1500 H 0 0 0 0 0 0 0.1685 0.7906 -4.7480 H 0 0 0 0 0 0 -0.0490 0.6403 0.1071 H 0 0 0 0 0 0 1.6198 0.6396 -0.4655 H 0 0 0 0 0 0 2.7111 -3.3657 5.6138 H 0 0 0 0 0 0 3.1836 -2.5325 6.9973 H 0 0 0 0 0 0 3.2125 -0.1870 7.0385 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 14 1 0 0 0 13 16 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 22 2 0 0 0 18 35 1 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 19 20 2 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC04133982 > -50.4317 > 0.000168506 > 1 > ZINC04133982-1923 $$$$ ZINC04141952 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.1830 2.9912 4.8579 C 0 0 0 0 0 0 -1.6879 2.5476 3.6037 O 0 0 0 0 0 0 -0.5989 1.7005 3.5820 C 0 0 0 0 0 0 0.0641 1.2444 4.7445 C 0 0 0 0 0 0 1.1745 0.3748 4.6737 C 0 0 0 0 0 0 1.6426 -0.0501 3.3991 C 0 0 0 0 0 0 0.9748 0.4126 2.2363 C 0 0 0 0 0 0 -0.1403 1.2807 2.3172 C 0 0 0 0 0 0 -0.8238 1.7581 1.2171 O 0 0 0 0 0 0 -0.4051 1.3542 -0.0775 C 0 0 0 0 0 0 2.7421 -0.8862 3.3317 O 0 0 0 0 0 0 3.1182 -1.4407 2.0795 C 0 0 0 0 0 0 1.7837 -0.0391 5.9673 C 0 0 0 0 0 0 2.6908 -0.9116 6.1309 N 0 0 0 0 0 0 3.0835 -1.0773 7.4987 N 0 0 0 0 0 0 4.2648 -1.6019 7.5922 C 0 0 0 0 0 0 4.8321 -1.8625 8.9489 C 0 0 0 0 0 0 4.0822 -2.1179 10.1465 C 0 0 0 0 0 0 4.8867 -2.3082 11.1587 N 0 0 0 0 0 0 6.1746 -2.1873 10.6156 O 0 0 0 0 0 0 6.1121 -1.9160 9.2387 N 0 0 0 0 0 0 2.6918 -2.1824 10.3180 N 0 0 0 0 0 0 5.0720 -1.9776 6.5329 N 0 0 0 0 0 0 -2.5221 2.1555 5.4714 H 0 0 0 0 0 0 -1.4315 3.5627 5.4042 H 0 0 0 0 0 0 -3.0385 3.6464 4.6936 H 0 0 0 0 0 0 -0.2764 1.5559 5.7195 H 0 0 0 0 0 0 1.3239 0.1046 1.2664 H 0 0 0 0 0 0 -0.4766 0.2728 -0.2009 H 0 0 0 0 0 0 0.6155 1.6781 -0.2857 H 0 0 0 0 0 0 -1.0540 1.8135 -0.8231 H 0 0 0 0 0 0 3.9418 -2.1383 2.2306 H 0 0 0 0 0 0 2.2974 -1.9964 1.6238 H 0 0 0 0 0 0 3.4646 -0.6697 1.3901 H 0 0 0 0 0 0 1.3812 0.4802 6.8432 H 0 0 0 0 0 0 2.1085 -1.8597 9.5564 H 0 0 0 0 0 0 2.3020 -2.1711 11.2467 H 0 0 0 0 0 0 4.7479 -1.8257 5.5890 H 0 0 0 0 0 0 6.0133 -2.3223 6.6319 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC04141952 > 37.1212 > 0.000109729 > 1 > ZINC04141952-1924 $$$$ ZINC04147869 3D Structure written by MMmdl. 43 43 0 0 1 0 999 V2000 0.7709 -1.5138 -1.7027 C 0 0 0 0 0 0 1.0852 -0.2961 -0.8068 C 0 0 0 0 0 0 -0.1685 0.0672 0.0430 C 0 0 1 0 0 0 -0.9392 -0.6989 -0.0762 H 0 0 0 0 0 0 0.3135 -0.0509 1.4128 N 0 0 0 0 0 0 1.5709 -0.5042 1.4832 C 0 0 0 0 0 0 2.1891 -0.7249 2.5235 O 0 0 0 0 0 0 2.0526 -0.6488 0.2376 N 0 0 0 0 0 0 3.4087 -1.1225 -0.0718 C 0 0 0 0 0 0 4.4883 -0.0636 0.2385 C 0 0 0 0 0 0 5.8920 -0.5586 -0.1093 C 0 0 0 0 0 0 6.1283 -1.0130 -1.2277 O 0 0 0 0 0 0 6.8280 -0.4685 0.8441 N 0 0 0 0 0 0 8.1319 -0.8859 0.5897 N 0 0 0 0 0 0 -0.5640 0.1587 2.5619 C 0 0 0 0 0 0 -0.7888 1.3632 -0.2697 N 0 0 0 0 0 0 -1.6998 1.6303 -1.2320 C 0 0 0 0 0 0 -2.2127 0.7563 -1.9239 O 0 0 0 0 0 0 -1.9892 2.9273 -1.3660 N 0 0 0 0 0 0 -2.9300 3.4753 -2.3316 C 0 0 0 0 0 0 -0.1963 2.4688 0.4174 O 0 0 0 0 0 0 1.6471 0.8540 -1.6779 C 0 0 0 0 0 0 -0.0563 -1.2913 -2.3791 H 0 0 0 0 0 0 1.6182 -1.8023 -2.3247 H 0 0 0 0 0 0 0.4834 -2.3862 -1.1144 H 0 0 0 0 0 0 3.6035 -2.0281 0.5058 H 0 0 0 0 0 0 3.4783 -1.4187 -1.1182 H 0 0 0 0 0 0 4.3046 0.8423 -0.3393 H 0 0 0 0 0 0 4.4503 0.2215 1.2905 H 0 0 0 0 0 0 6.6086 -0.0940 1.7564 H 0 0 0 0 0 0 8.2227 -1.8654 0.8533 H 0 0 0 0 0 0 8.2751 -0.8398 -0.4203 H 0 0 0 0 0 0 -0.6310 -0.7529 3.1576 H 0 0 0 0 0 0 -0.1723 0.9498 3.2023 H 0 0 0 0 0 0 -1.5732 0.4335 2.2534 H 0 0 0 0 0 0 -1.4828 3.5389 -0.7413 H 0 0 0 0 0 0 -2.6198 3.2326 -3.3491 H 0 0 0 0 0 0 -3.9273 3.0627 -2.1723 H 0 0 0 0 0 0 -2.9857 4.5596 -2.2370 H 0 0 0 0 0 0 0.2739 2.0526 1.1245 H 0 0 0 0 0 0 1.9084 1.7290 -1.0824 H 0 0 0 0 0 0 2.5474 0.5490 -2.2122 H 0 0 0 0 0 0 0.9301 1.1692 -2.4365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 16 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 M END > ZINC04147869 > 3_S_16_5_2_4 > 26.8718 > 4.45506e-05 > 1 > 3_S_16_5_2_4 > 3_S_16_5_2_4 > ZINC04147869-1925 $$$$ ZINC04147871 3D Structure written by MMmdl. 42 42 0 0 1 0 999 V2000 0.3388 0.5421 -0.2032 C 0 0 0 0 0 0 -0.3362 1.1982 1.0208 C 0 0 0 0 0 0 -1.8800 0.9783 0.9600 C 0 0 2 0 0 0 -2.1456 0.3498 0.1080 H 0 0 0 0 0 0 -2.3883 2.3066 0.6553 N 0 0 0 0 0 0 -1.4537 3.2462 0.7885 C 0 0 0 0 0 0 -1.6203 4.4656 0.6382 O 0 0 0 0 0 0 -0.2480 2.6572 0.8989 N 0 0 0 0 0 0 1.0385 3.3722 0.9243 C 0 0 0 0 0 0 1.4074 4.0145 -0.4366 C 0 0 0 0 0 0 1.4842 5.5428 -0.3936 C 0 0 0 0 0 0 2.5556 6.1126 -0.6071 O 0 0 0 0 0 0 0.3527 6.2115 -0.1410 N 0 0 0 0 0 0 0.3541 7.6033 -0.0866 N 0 0 0 0 0 0 -3.8073 2.5461 0.4135 C 0 0 0 0 0 0 -2.4692 0.4350 2.1983 N 0 0 0 0 0 0 -2.7480 -0.8896 2.2815 C 0 0 0 0 0 0 -2.5441 -1.7380 1.4108 O 0 0 0 0 0 0 -3.2760 -1.1492 3.4717 N 0 0 0 0 0 0 -3.7202 -2.4111 4.0325 C 0 0 0 0 0 0 0.3490 0.6924 2.3161 C 0 0 0 0 0 0 0.1995 -0.5394 -0.1830 H 0 0 0 0 0 0 1.4113 0.7342 -0.2253 H 0 0 0 0 0 0 -0.0839 0.9107 -1.1384 H 0 0 0 0 0 0 0.9927 4.1180 1.7206 H 0 0 0 0 0 0 1.8401 2.6972 1.2160 H 0 0 0 0 0 0 2.3789 3.6385 -0.7587 H 0 0 0 0 0 0 0.7056 3.7231 -1.2187 H 0 0 0 0 0 0 -0.5044 5.6990 0.0967 H 0 0 0 0 0 0 0.2010 7.8920 0.8775 H 0 0 0 0 0 0 1.2870 7.9122 -0.3618 H 0 0 0 0 0 0 -3.9587 3.3393 -0.3181 H 0 0 0 0 0 0 -4.2978 1.6392 0.0627 H 0 0 0 0 0 0 -4.2783 2.8397 1.3528 H 0 0 0 0 0 0 -3.2950 -0.2315 3.9428 H 0 0 0 0 0 0 -4.1018 -2.2523 5.0406 H 0 0 0 0 0 0 -4.5150 -2.8397 3.4220 H 0 0 0 0 0 0 -2.8920 -3.1182 4.0803 H 0 0 0 0 0 0 1.4292 0.8212 2.3040 H 0 0 0 0 0 0 -0.0361 1.2168 3.1926 H 0 0 0 0 0 0 0.1569 -0.3689 2.4712 H 0 0 0 0 0 0 -2.7117 1.3074 3.2281 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 16 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M CHG 1 42 -1 M END > ZINC04147871 > 3_R_16_5_2_4 > 7.15496 > 9.70732e-05 > 1 > 3_R_16_5_2_4 > 3_R_16_5_2_4 > ZINC04147871-1926 $$$$ ZINC04148008 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -3.8791 2.1877 0.0558 C 0 0 0 0 0 0 -4.0078 2.1379 1.5705 C 0 0 0 0 0 0 -5.1514 1.5474 2.1401 C 0 0 0 0 0 0 -5.2835 1.4731 3.5366 C 0 0 0 0 0 0 -4.2856 2.0049 4.3769 C 0 0 0 0 0 0 -3.1317 2.6228 3.8206 C 0 0 0 0 0 0 -2.9922 2.6622 2.4072 C 0 0 0 0 0 0 -1.9010 3.1989 1.8328 N 0 0 0 0 0 0 -0.3347 2.5024 1.7058 S 0 0 0 0 0 0 0.5090 3.2164 2.6708 O 0 0 0 0 0 0 -0.0374 2.5094 0.2691 O 0 0 0 0 0 0 -0.5512 0.7805 2.2553 C 0 0 0 0 0 0 -2.0603 3.2562 4.7076 C 0 0 0 0 0 0 -4.5387 1.8222 6.1543 S 0 0 0 0 0 0 -4.5912 3.1409 6.7971 O 0 0 0 0 0 0 -5.6061 0.8371 6.3722 O 0 0 0 0 0 0 -3.1155 1.0615 6.6896 N 0 0 0 0 0 0 -2.9508 1.7154 -0.2684 H 0 0 0 0 0 0 -4.7037 1.6686 -0.4333 H 0 0 0 0 0 0 -3.8811 3.2207 -0.2928 H 0 0 0 0 0 0 -5.9312 1.1411 1.5119 H 0 0 0 0 0 0 -6.1597 1.0106 3.9682 H 0 0 0 0 0 0 -2.0972 3.7179 0.9915 H 0 0 0 0 0 0 -0.8621 0.7721 3.2966 H 0 0 0 0 0 0 -1.2917 0.2927 1.6262 H 0 0 0 0 0 0 0.4072 0.2745 2.1572 H 0 0 0 0 0 0 -1.5547 4.0815 4.2067 H 0 0 0 0 0 0 -2.4745 3.6795 5.6197 H 0 0 0 0 0 0 -1.3067 2.5200 4.9847 H 0 0 0 0 0 0 -3.1826 0.0696 6.4750 H 0 0 0 0 0 0 -3.0443 1.2056 7.6947 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC04148008 > -75.3319 > 4.06411e-05 > 1 > ZINC04148008-1927 $$$$ ZINC04150948 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.9212 -0.4689 -1.9133 C 0 0 0 0 0 0 -0.6821 0.2260 -2.0094 O 0 0 0 0 0 0 -0.6010 1.4674 -1.4150 C 0 0 0 0 0 0 -1.7367 2.2423 -1.0836 C 0 0 0 0 0 0 -1.6182 3.5047 -0.4580 C 0 0 0 0 0 0 -0.3218 4.0173 -0.1942 C 0 0 0 0 0 0 0.8115 3.2455 -0.5284 C 0 0 0 0 0 0 0.6866 1.9753 -1.1393 C 0 0 0 0 0 0 1.7647 1.1882 -1.4890 O 0 0 0 0 0 0 3.0654 1.6139 -1.1145 C 0 0 0 0 0 0 -0.1013 5.3304 0.4344 N 0 3 0 0 0 0 0.6563 5.3720 1.3987 O 0 0 0 0 0 0 -0.6109 6.3204 -0.0797 O 0 5 0 0 0 0 -2.8483 4.2605 -0.1204 C 0 0 0 0 0 0 -3.8900 3.7959 0.4810 N 0 0 0 0 0 0 -3.8508 2.5857 1.0426 N 0 0 0 0 0 0 -4.6268 1.5494 0.6884 C 0 0 0 0 0 0 -5.1277 -0.4422 0.3314 N 0 0 0 0 0 0 -6.0339 0.3473 -0.2723 N 0 0 0 0 0 0 -5.7238 1.6390 -0.0701 N 0 0 0 0 0 0 -2.6999 0.0024 -2.5141 H 0 0 0 0 0 0 -1.7948 -1.4856 -2.2839 H 0 0 0 0 0 0 -2.2602 -0.5395 -0.8793 H 0 0 0 0 0 0 -2.7313 1.8757 -1.2994 H 0 0 0 0 0 0 1.7796 3.6645 -0.3045 H 0 0 0 0 0 0 3.7895 0.8559 -1.4126 H 0 0 0 0 0 0 3.3387 2.5444 -1.6134 H 0 0 0 0 0 0 3.1484 1.7419 -0.0343 H 0 0 0 0 0 0 -2.8898 5.3030 -0.4352 H 0 0 0 0 0 0 -2.9939 2.2001 1.3993 H 0 0 0 0 0 0 -4.2031 0.3118 0.9455 N 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 20 2 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 M CHG 3 11 1 13 -1 31 -1 M END > ZINC04150948 > 1.91544 > 8.4088e-05 > 1 > ZINC04150948-1928 $$$$ ZINC04154883 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 4.9308 -0.3520 -2.4495 C 0 0 0 0 0 0 4.2593 0.4029 -1.3013 C 0 0 0 0 0 0 3.3661 -0.4875 -0.6506 O 0 0 0 0 0 0 2.5643 -0.0027 0.3663 C 0 0 0 0 0 0 2.7055 1.3038 0.9042 C 0 0 0 0 0 0 1.8720 1.7510 1.9457 C 0 0 0 0 0 0 0.8918 0.8960 2.4771 C 0 0 0 0 0 0 0.7463 -0.4016 1.9576 C 0 0 0 0 0 0 1.5592 -0.8564 0.8917 C 0 0 0 0 0 0 1.4028 -2.2312 0.3566 C 0 0 0 0 0 0 0.2998 -2.8680 0.1470 N 0 0 0 0 0 0 -0.8662 -2.2283 0.2392 N 0 0 0 0 0 0 -2.0839 -2.7834 0.3328 C 0 0 0 0 0 0 -4.1466 -2.8878 0.6162 N 0 0 0 0 0 0 -3.6670 -4.1351 0.4571 N 0 0 0 0 0 0 -2.3352 -4.0954 0.2782 N 0 0 0 0 0 0 2.0244 3.0129 2.4405 O 0 0 0 0 0 0 4.1885 -0.7124 -3.1623 H 0 0 0 0 0 0 5.6290 0.2903 -2.9858 H 0 0 0 0 0 0 5.4826 -1.2154 -2.0776 H 0 0 0 0 0 0 3.7203 1.2660 -1.6954 H 0 0 0 0 0 0 5.0179 0.7590 -0.6028 H 0 0 0 0 0 0 3.4518 1.9883 0.5341 H 0 0 0 0 0 0 0.2464 1.2139 3.2827 H 0 0 0 0 0 0 0.0010 -1.0590 2.3855 H 0 0 0 0 0 0 2.3257 -2.7601 0.1185 H 0 0 0 0 0 0 -0.9193 -1.2298 0.3330 H 0 0 0 0 0 0 1.3738 3.2330 3.0894 H 0 0 0 0 0 0 -3.1424 -1.9995 0.5449 N 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 16 2 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 17 28 1 0 0 0 M CHG 1 29 -1 M END > ZINC04154883 > 5.53159 > 4.77928e-05 > 1 > ZINC04154883-1929 $$$$ ZINC04164448 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.4167 1.1215 0.6171 C 0 0 0 0 0 0 1.1494 1.8816 0.2683 C 0 0 0 0 0 0 1.1016 3.2358 0.1870 C 0 0 0 0 0 0 -0.0457 3.9484 -0.1344 N 0 0 0 0 0 0 -1.2504 3.2458 -0.3390 C 0 0 0 0 0 0 -2.3217 3.7939 -0.5806 O 0 0 0 0 0 0 -1.1958 1.8633 -0.2627 N 0 0 0 0 0 0 -2.0545 1.3622 -0.4160 H 0 0 0 0 0 0 -0.0672 1.1072 0.0228 C 0 0 0 0 0 0 -0.1530 -0.1187 0.0563 O 0 0 0 0 0 0 -0.0217 5.4679 -0.1471 C 0 0 1 0 0 0 1.0070 5.7631 0.0702 H 0 0 0 0 0 0 -0.5137 6.1165 -1.4546 C 0 0 0 0 0 0 -1.5024 7.1762 -0.9740 C 0 0 1 0 0 0 -2.5152 6.8119 -1.1463 H 0 0 0 0 0 0 -1.2352 7.2495 0.5511 C 0 0 2 0 0 0 -0.4114 7.9353 0.7615 H 0 0 0 0 0 0 -0.8338 5.9273 0.8818 O 0 0 0 0 0 0 -2.4626 7.5748 1.4230 C 0 0 0 0 0 0 -2.0520 7.6531 2.7747 O 0 0 0 0 0 0 -1.2689 8.4488 -1.6453 N 0 5 0 0 0 0 -2.4009 8.9864 -2.1729 N 0 3 0 0 0 0 -3.2220 9.5717 -2.6520 N 0 0 0 0 0 0 2.2641 0.5367 1.5249 H 0 0 0 0 0 0 2.6739 0.4326 -0.1883 H 0 0 0 0 0 0 3.2637 1.7872 0.7794 H 0 0 0 0 0 0 2.0123 3.7823 0.3841 H 0 0 0 0 0 0 0.3466 6.5372 -1.9764 H 0 0 0 0 0 0 -0.9886 5.3936 -2.1163 H 0 0 0 0 0 0 -2.9026 8.5335 1.1430 H 0 0 0 0 0 0 -3.2382 6.8126 1.3215 H 0 0 0 0 0 0 -1.5889 6.8470 2.9618 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 22 23 3 0 0 0 M CHG 2 21 -1 22 1 M END > ZINC04164448 > 11_R_18_4_13_12 > 14_S_21_16_13_15 > 16_S_18_19_14_17 > -8.76217 > 4.68168e-05 > 1 > 11_R_18_4_13_12 > 14_S_21_16_13_15 > 16_S_18_19_14_17 > 11_R_18_4_13_12 > 14_S_21_16_13_15 > 16_S_18_19_14_17 > ZINC04164448-1930 $$$$ ZINC04177171 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 8.2414 6.2512 1.0862 C 0 0 0 0 0 0 7.0989 5.2440 0.9149 C 0 0 0 0 0 0 6.4299 5.1758 2.1329 O 0 0 0 0 0 0 5.1134 4.8115 2.1272 C 0 0 0 0 0 0 4.3925 4.7481 0.9799 C 0 0 0 0 0 0 5.0404 5.2238 -0.2833 C 0 0 0 0 0 0 4.4859 5.3140 -1.3796 O 0 0 0 0 0 0 6.3169 5.6931 -0.1523 O 0 0 0 0 0 0 2.9892 4.2350 1.0034 C 0 0 0 0 0 0 2.2099 4.1152 0.0014 N 0 0 0 0 0 0 0.8854 3.5416 0.2200 C 0 0 1 0 0 0 0.3716 4.0746 1.0229 H 0 0 0 0 0 0 0.0178 3.6599 -1.0597 C 0 0 0 0 0 0 -0.5903 5.0549 -1.3657 C 0 0 0 0 0 0 0.3108 6.0509 -2.1036 C 0 0 0 0 0 0 -0.1544 7.0890 -2.5645 O 0 0 0 0 0 0 1.5918 5.7550 -2.2494 N 0 0 0 0 0 0 0.9886 2.0642 0.6791 C 0 0 0 0 0 0 0.9504 1.8633 1.9123 O 0 0 0 0 0 0 4.6314 4.4831 3.3357 O 0 0 0 0 0 0 7.6428 3.8351 0.5961 C 0 0 0 0 0 0 8.8977 5.9380 1.8983 H 0 0 0 0 0 0 8.8218 6.3217 0.1658 H 0 0 0 0 0 0 7.8339 7.2345 1.3229 H 0 0 0 0 0 0 2.6459 3.9327 1.9970 H 0 0 0 0 0 0 0.5651 3.2709 -1.9199 H 0 0 0 0 0 0 -0.8225 2.9729 -0.9469 H 0 0 0 0 0 0 -1.4716 4.9160 -1.9919 H 0 0 0 0 0 0 -0.9460 5.5185 -0.4458 H 0 0 0 0 0 0 1.9450 4.9585 -1.7119 H 0 0 0 0 0 0 2.2258 6.3832 -2.7066 H 0 0 0 0 0 0 5.3481 4.5204 3.9492 H 0 0 0 0 0 0 6.8301 3.1137 0.5026 H 0 0 0 0 0 0 8.2016 3.8525 -0.3400 H 0 0 0 0 0 0 8.3045 3.5026 1.3959 H 0 0 0 0 0 0 1.1728 1.1910 -0.1959 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC04177171 > 11_S_10_18_13_12 > -30.5596 > 8.35435e-05 > 1 > 11_S_10_18_13_12 > 11_S_10_18_13_12 > ZINC04177171-1931 $$$$ ZINC04179596 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 2.9884 3.2531 -1.3503 C 0 0 0 0 0 0 1.5428 3.0955 -0.9120 C 0 0 0 0 0 0 0.7276 2.1532 -1.5780 C 0 0 0 0 0 0 -0.6222 1.9922 -1.2111 C 0 0 0 0 0 0 -1.1457 2.7672 -0.1617 C 0 0 0 0 0 0 -0.3419 3.6966 0.5180 C 0 0 0 0 0 0 1.0064 3.8870 0.1370 C 0 0 0 0 0 0 1.8344 4.8305 0.8085 N 0 0 0 0 0 0 1.4747 6.0142 1.3330 C 0 0 0 0 0 0 0.3235 6.4593 1.3135 O 0 0 0 0 0 0 2.5773 6.8365 2.0059 C 0 0 0 0 0 0 3.5150 7.5523 1.0017 C 0 0 0 0 0 0 4.9727 7.0324 0.9703 C 0 0 0 0 0 0 5.0806 5.6335 0.3707 C 0 0 0 0 0 0 4.5189 4.7051 0.9928 O 0 0 0 0 0 0 -2.8642 2.6210 0.3045 S 0 0 0 0 0 0 -3.5476 1.6763 -0.5903 O 0 0 0 0 0 0 -2.9571 2.4825 1.7636 O 0 0 0 0 0 0 -3.4726 4.1662 -0.0585 N 0 0 0 0 0 0 3.2328 4.3031 -1.5154 H 0 0 0 0 0 0 3.6626 2.8657 -0.5861 H 0 0 0 0 0 0 3.1936 2.7203 -2.2777 H 0 0 0 0 0 0 1.1359 1.5570 -2.3807 H 0 0 0 0 0 0 -1.2556 1.2854 -1.7264 H 0 0 0 0 0 0 -0.7774 4.2579 1.3302 H 0 0 0 0 0 0 2.8558 4.6573 0.8109 H 0 0 0 0 0 0 2.0953 7.5801 2.6405 H 0 0 0 0 0 0 3.1416 6.1938 2.6827 H 0 0 0 0 0 0 3.1045 7.5044 -0.0089 H 0 0 0 0 0 0 3.5399 8.6126 1.2490 H 0 0 0 0 0 0 5.5916 7.7043 0.3757 H 0 0 0 0 0 0 5.4016 7.0160 1.9716 H 0 0 0 0 0 0 -2.9996 4.8498 0.5306 H 0 0 0 0 0 0 -4.4725 4.1658 0.1199 H 0 0 0 0 0 0 5.6596 5.5180 -0.7271 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC04179596 > -62.3138 > 8.79723e-05 > 1 > ZINC04179596-1932 $$$$ ZINC04181151 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 2.8177 -2.5866 0.2035 C 0 0 0 0 0 0 2.3955 -3.0638 -1.1980 C 0 0 0 0 0 0 1.9552 -4.5468 -1.2580 C 0 0 0 0 0 0 0.6747 -4.8590 -0.4633 C 0 0 0 0 0 0 -0.2320 -4.0268 -0.4008 O 0 0 0 0 0 0 0.6007 -6.0451 0.1583 N 0 0 0 0 0 0 -0.5338 -6.3844 0.8919 N 0 0 0 0 0 0 1.6973 -4.9983 -2.7067 C 0 0 0 0 0 0 2.4638 -5.8095 -3.2268 O 0 0 0 0 0 0 0.6561 -4.4740 -3.3748 N 0 0 0 0 0 0 0.3963 -4.8550 -4.6891 N 0 0 0 0 0 0 3.3498 -1.1932 0.1899 C 0 0 0 0 0 0 2.5571 -0.1190 0.2810 N 0 0 0 0 0 0 3.2720 1.0687 0.2169 N 0 0 0 0 0 0 4.5770 0.8528 0.0579 C 0 0 0 0 0 0 5.0586 -0.8317 -0.0291 S 0 0 0 0 0 0 5.5010 1.8712 -0.0399 N 0 0 0 0 0 0 3.5864 -3.2422 0.6131 H 0 0 0 0 0 0 1.9729 -2.6236 0.8931 H 0 0 0 0 0 0 1.5960 -2.4168 -1.5641 H 0 0 0 0 0 0 3.2314 -2.9199 -1.8846 H 0 0 0 0 0 0 2.7656 -5.1610 -0.8630 H 0 0 0 0 0 0 1.3394 -6.7306 0.0714 H 0 0 0 0 0 0 -0.4118 -6.0804 1.8564 H 0 0 0 0 0 0 -1.3196 -5.8541 0.5126 H 0 0 0 0 0 0 0.0161 -3.8362 -2.9141 H 0 0 0 0 0 0 0.7899 -4.1616 -5.3226 H 0 0 0 0 0 0 0.8902 -5.7325 -4.8592 H 0 0 0 0 0 0 5.1454 2.8048 -0.1790 H 0 0 0 0 0 0 6.4161 1.6772 -0.4136 H 0 0 0 0 0 0 1 2 1 0 0 0 1 12 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC04181151 > -12.2743 > 8.32567e-05 > 1 > ZINC04181151-1933 $$$$ ZINC04181336 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 -2.7098 3.7959 -0.0144 C 0 0 0 0 0 0 -1.2148 3.4851 0.0984 C 0 0 0 0 0 0 -1.0254 2.0818 0.0669 O 0 0 0 0 0 0 0.2175 1.5937 0.1538 C 0 0 0 0 0 0 1.2512 2.2606 0.2587 O 0 0 0 0 0 0 0.1066 0.2481 0.0987 O 0 0 0 0 0 0 1.3614 -0.3858 0.1993 N 0 0 0 0 0 0 1.2466 -1.6616 0.0402 C 0 0 0 0 0 0 2.4830 -2.4968 0.0972 C 0 0 0 0 0 0 3.8294 -2.0453 -0.1251 C 0 0 0 0 0 0 4.6683 -3.0408 -0.0118 N 0 0 0 0 0 0 3.8646 -4.1530 0.2803 O 0 0 0 0 0 0 2.5097 -3.7879 0.3368 N 0 0 0 0 0 0 4.2938 -0.7572 -0.4308 N 0 0 0 0 0 0 0.0745 -2.3586 -0.2066 N 0 0 0 0 0 0 -3.1208 3.4085 -0.9469 H 0 0 0 0 0 0 -3.2656 3.3493 0.8103 H 0 0 0 0 0 0 -2.8846 4.8715 0.0075 H 0 0 0 0 0 0 -0.8146 3.8917 1.0285 H 0 0 0 0 0 0 -0.6700 3.9507 -0.7244 H 0 0 0 0 0 0 3.6644 0.0296 -0.3254 H 0 0 0 0 0 0 5.2812 -0.5624 -0.3786 H 0 0 0 0 0 0 -0.8230 -1.9020 -0.2524 H 0 0 0 0 0 0 0.0441 -3.3655 -0.2731 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 21 1 0 0 0 14 22 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 M END > ZINC04181336 > 11.679 > 8.51622e-05 > 1 > ZINC04181336-1934 $$$$ ZINC04182568 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.1853 5.6298 -0.4644 C 0 0 0 0 0 0 -0.0761 4.1282 -0.3377 C 0 0 0 0 0 0 1.1691 3.4738 -0.1439 O 0 0 0 0 0 0 1.1712 2.1009 -0.0034 C 0 0 0 0 0 0 0.0137 1.2840 -0.0379 C 0 0 0 0 0 0 0.1116 -0.1179 0.1145 C 0 0 0 0 0 0 1.3851 -0.7018 0.3048 C 0 0 0 0 0 0 2.5401 0.1013 0.3408 C 0 0 0 0 0 0 2.4264 1.4933 0.1866 C 0 0 0 0 0 0 3.5331 2.2832 0.2185 O 0 0 0 0 0 0 -1.1142 -0.9456 0.0729 C 0 0 0 0 0 0 -1.1348 -2.2122 0.1631 N 0 0 0 0 0 0 -2.4608 -2.7505 0.0984 N 0 0 0 0 0 0 -2.4596 -4.0058 -0.2233 C 0 0 0 0 0 0 -3.7662 -4.7235 -0.3189 C 0 0 0 0 0 0 -4.9687 -4.3964 0.3947 C 0 0 0 0 0 0 -5.9267 -5.2287 0.0831 N 0 0 0 0 0 0 -5.3424 -6.1148 -0.8344 O 0 0 0 0 0 0 -3.9969 -5.7817 -1.0620 N 0 0 0 0 0 0 -5.1925 -3.3642 1.3174 N 0 0 0 0 0 0 -1.3434 -4.7838 -0.4750 N 0 0 0 0 0 0 0.6616 6.0209 0.4349 H 0 0 0 0 0 0 0.8394 5.8427 -1.3102 H 0 0 0 0 0 0 -0.7455 6.1768 -0.6152 H 0 0 0 0 0 0 -0.5622 3.7630 -1.2438 H 0 0 0 0 0 0 -0.7406 3.9418 0.5075 H 0 0 0 0 0 0 -0.9638 1.7175 -0.1822 H 0 0 0 0 0 0 1.4815 -1.7711 0.4269 H 0 0 0 0 0 0 3.5116 -0.3479 0.4872 H 0 0 0 0 0 0 3.2617 3.1837 0.1001 H 0 0 0 0 0 0 -2.0484 -0.3868 -0.0467 H 0 0 0 0 0 0 -4.4864 -2.6447 1.4048 H 0 0 0 0 0 0 -6.1331 -3.1387 1.5986 H 0 0 0 0 0 0 -0.4228 -4.3771 -0.4327 H 0 0 0 0 0 0 -1.3878 -5.7436 -0.7802 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC04182568 > 12.1744 > 0.000112562 > 1 > ZINC04182568-1935 $$$$ ZINC04182570 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.8069 2.6836 -0.1774 C 0 0 0 0 0 0 -2.6775 3.5292 -0.3290 O 0 0 0 0 0 0 -1.4228 3.0053 -0.0922 C 0 0 0 0 0 0 -1.1979 1.6660 0.3086 C 0 0 0 0 0 0 0.1092 1.1991 0.5289 C 0 0 0 0 0 0 1.2041 2.0636 0.3555 C 0 0 0 0 0 0 1.0124 3.4057 -0.0392 C 0 0 0 0 0 0 -0.3149 3.8681 -0.2667 C 0 0 0 0 0 0 -0.5593 5.1542 -0.6679 O 0 0 0 0 0 0 2.2204 4.2586 -0.1905 C 0 0 0 0 0 0 2.2098 5.5096 -0.4240 N 0 0 0 0 0 0 3.5196 6.0750 -0.5310 N 0 0 0 0 0 0 3.6010 7.2344 0.0439 C 0 0 0 0 0 0 4.9073 7.9625 0.0180 C 0 0 0 0 0 0 6.2034 7.3855 -0.2103 C 0 0 0 0 0 0 7.1304 8.3047 -0.1548 N 0 0 0 0 0 0 6.4368 9.4923 0.1208 O 0 0 0 0 0 0 5.0573 9.2507 0.2277 N 0 0 0 0 0 0 6.5430 6.0493 -0.4679 N 0 0 0 0 0 0 2.5852 7.8851 0.7241 N 0 0 0 0 0 0 -3.7656 1.8361 -0.8629 H 0 0 0 0 0 0 -3.8978 2.3192 0.8466 H 0 0 0 0 0 0 -4.7103 3.2484 -0.4069 H 0 0 0 0 0 0 -2.0138 0.9749 0.4526 H 0 0 0 0 0 0 0.2711 0.1749 0.8334 H 0 0 0 0 0 0 2.2008 1.6852 0.5338 H 0 0 0 0 0 0 0.2566 5.6156 -0.8260 H 0 0 0 0 0 0 3.1745 3.7325 -0.0804 H 0 0 0 0 0 0 5.7848 5.4412 -0.7490 H 0 0 0 0 0 0 7.4496 5.8601 -0.8647 H 0 0 0 0 0 0 1.6577 7.4962 0.7793 H 0 0 0 0 0 0 2.6833 8.8186 1.0940 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC04182570 > 30.4618 > 0.000115716 > 1 > ZINC04182570-1936 $$$$ ZINC04190772 3D Structure written by MMmdl. 23 24 0 0 1 0 999 V2000 -2.7833 -0.5628 -0.0951 C 0 0 0 0 0 0 -2.5419 0.9155 -0.1601 C 0 0 0 0 0 0 -1.3352 1.6393 0.0529 C 0 0 0 0 0 0 -1.5205 2.9187 -0.1252 N 0 0 0 0 0 0 -2.8809 3.0316 -0.4480 O 0 0 0 0 0 0 -3.4927 1.7669 -0.4618 N 0 0 0 0 0 0 -0.0850 1.1183 0.4034 N 0 0 0 0 0 0 -2.9303 -1.0127 1.2449 O 0 0 0 0 0 0 -3.2610 -2.3916 1.3386 C 0 0 0 0 0 0 -3.3023 -2.8561 2.7636 C 0 0 0 0 0 0 -4.3341 -2.6977 3.7308 C 0 0 0 0 0 0 -4.0099 -3.2708 4.8576 N 0 0 0 0 0 0 -2.7331 -3.8022 4.6228 O 0 0 0 0 0 0 -2.3169 -3.5278 3.3092 N 0 0 0 0 0 0 -5.5553 -2.0351 3.5666 N 0 0 0 0 0 0 -3.6768 -0.8182 -0.6675 H 0 0 0 0 0 0 -1.9525 -1.0912 -0.5650 H 0 0 0 0 0 0 -0.0460 0.2201 0.8607 H 0 0 0 0 0 0 0.6150 1.7841 0.6953 H 0 0 0 0 0 0 -4.2302 -2.5640 0.8684 H 0 0 0 0 0 0 -2.5345 -2.9816 0.7771 H 0 0 0 0 0 0 -5.6313 -1.3319 2.8475 H 0 0 0 0 0 0 -6.0877 -1.8568 4.4053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 8 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 7 18 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 9 21 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 22 1 0 0 0 15 23 1 0 0 0 M END > ZINC04190772 > 13.6674 > 0.000192816 > 1 > ZINC04190772-1937 $$$$ ZINC04195643 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.2455 8.8515 -0.1991 C 0 0 0 0 0 0 2.6030 7.5922 -0.2788 O 0 0 0 0 0 0 1.2614 7.5233 -0.1959 C 0 0 0 0 0 0 0.5574 8.5251 -0.0542 O 0 0 0 0 0 0 0.7576 6.1498 -0.2945 C 0 0 0 0 0 0 -0.5489 5.7340 -0.1986 C 0 0 0 0 0 0 -0.4633 4.3543 -0.3397 N 0 0 0 0 0 0 0.8182 3.9620 -0.5280 N 0 0 0 0 0 0 1.5582 5.0209 -0.4983 N 0 0 0 0 0 0 -1.4997 3.3897 -0.3113 C 0 0 0 0 0 0 -1.3995 2.1316 0.3605 C 0 0 0 0 0 0 -2.5039 1.4496 0.2133 N 0 0 0 0 0 0 -3.3322 2.2779 -0.5611 O 0 0 0 0 0 0 -2.6809 3.4826 -0.8740 N 0 0 0 0 0 0 -0.3276 1.6205 1.1079 N 0 0 0 0 0 0 -1.8326 6.4715 0.0402 C 0 0 0 0 0 0 -2.3881 6.1457 1.7349 S 0 0 0 0 0 0 -3.9331 7.0930 1.7317 C 0 0 0 0 0 0 -4.6539 6.9857 3.0788 C 0 0 0 0 0 0 -5.8491 7.7370 3.0334 O 0 0 0 0 0 0 3.0325 9.3369 0.7542 H 0 0 0 0 0 0 4.3246 8.7233 -0.2828 H 0 0 0 0 0 0 2.9162 9.5077 -1.0058 H 0 0 0 0 0 0 -0.4201 0.7415 1.5936 H 0 0 0 0 0 0 0.4985 2.1722 1.2914 H 0 0 0 0 0 0 -1.7173 7.5451 -0.0991 H 0 0 0 0 0 0 -2.5987 6.1558 -0.6677 H 0 0 0 0 0 0 -3.7087 8.1364 1.5066 H 0 0 0 0 0 0 -4.5751 6.7211 0.9321 H 0 0 0 0 0 0 -4.8871 5.9440 3.3042 H 0 0 0 0 0 0 -4.0183 7.3607 3.8824 H 0 0 0 0 0 0 -6.2906 7.6600 3.8667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC04195643 > 17.8365 > 6.1124e-05 > 1 > ZINC04195643-1938 $$$$ ZINC04206965 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -0.7672 2.5011 -4.6177 C 0 0 0 0 0 0 -1.1633 2.5042 -3.1785 C 0 0 0 0 0 0 -2.2639 2.9550 -2.4938 C 0 0 0 0 0 0 -2.0228 2.6566 -1.1252 C 0 0 0 0 0 0 -0.8083 2.0376 -1.0676 C 0 0 0 0 0 0 -0.2677 1.9410 -2.3154 O 0 0 0 0 0 0 0.0011 1.4496 0.0373 C 0 0 1 0 0 0 -0.3410 1.8545 0.9914 H 0 0 0 0 0 0 -0.0923 -0.1012 0.0659 C 0 0 1 0 0 0 0.2271 -0.5079 -0.8957 H 0 0 0 0 0 0 0.7221 -0.7628 1.2120 C 0 0 1 0 0 0 0.4325 -0.3134 2.1638 H 0 0 0 0 0 0 0.5458 -2.2910 1.2929 C 0 0 0 0 0 0 1.5453 -2.7634 2.1710 O 0 0 0 0 0 0 2.1142 -0.5406 1.0230 O 0 0 0 0 0 0 -1.4519 -0.4422 0.2567 O 0 0 0 0 0 0 1.3462 1.8410 -0.1446 O 0 0 0 0 0 0 -3.4398 3.6099 -3.1104 C 0 0 0 0 0 0 -3.4727 3.7981 -4.3463 O 0 0 0 0 0 0 -0.7265 3.5210 -5.0004 H 0 0 0 0 0 0 0.2062 2.0359 -4.7666 H 0 0 0 0 0 0 -1.5043 1.9603 -5.2114 H 0 0 0 0 0 0 -2.6896 2.8765 -0.3045 H 0 0 0 0 0 0 -0.4476 -2.5663 1.6498 H 0 0 0 0 0 0 0.6850 -2.7471 0.3120 H 0 0 0 0 0 0 2.2634 -2.1561 2.0022 H 0 0 0 0 0 0 2.1900 0.3642 0.7168 H 0 0 0 0 0 0 -1.9600 0.0131 -0.4059 H 0 0 0 0 0 0 1.3793 2.1665 -1.0383 H 0 0 0 0 0 0 -4.3781 3.9514 -2.3582 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 17 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC04206965 > 7_R_17_5_9_8 > 9_R_16_7_11_10 > 11_R_15_9_13_12 > 6.72967 > 8.11734e-05 > 1 > 7_R_17_5_9_8 > 9_R_16_7_11_10 > 11_R_15_9_13_12 > 7_R_17_5_9_8 > 9_R_16_7_11_10 > 11_R_15_9_13_12 > ZINC04206965-1939 $$$$ ZINC04214162 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 7.8134 6.1039 2.9870 C 0 0 0 0 0 0 6.4894 5.8504 2.2988 C 0 0 0 0 0 0 5.6863 6.9212 1.8591 C 0 0 0 0 0 0 4.4620 6.6279 1.2146 C 0 0 0 0 0 0 4.0741 5.2744 1.0863 C 0 0 0 0 0 0 4.9550 4.2827 1.5672 C 0 0 0 0 0 0 6.1398 4.5614 2.1521 N 0 0 0 0 0 0 2.7555 4.8741 0.4362 C 0 0 0 0 0 0 2.4339 3.5087 0.6138 O 0 0 0 0 0 0 1.2506 3.1308 -0.0238 C 0 0 1 0 0 0 1.2541 3.3894 -1.0827 H 0 0 0 0 0 0 0.9986 1.5847 0.1664 C 0 0 0 0 0 0 1.7585 0.8041 -0.4395 O 0 0 0 0 0 0 0.1170 3.6847 0.5807 O 0 0 0 0 0 0 3.6003 7.7725 0.6954 C 0 0 0 0 0 0 3.1861 8.6338 1.7370 O 0 0 0 0 0 0 6.0724 8.2167 2.0739 O 0 0 0 0 0 0 7.6507 6.6596 3.9098 H 0 0 0 0 0 0 8.3222 5.1708 3.2290 H 0 0 0 0 0 0 8.4613 6.6933 2.3391 H 0 0 0 0 0 0 4.7169 3.2326 1.4820 H 0 0 0 0 0 0 2.8100 5.1051 -0.6287 H 0 0 0 0 0 0 1.9565 5.4755 0.8715 H 0 0 0 0 0 0 -0.2459 2.8390 0.9154 H 0 0 0 0 0 0 4.1916 8.3477 -0.0182 H 0 0 0 0 0 0 2.7242 7.4340 0.1457 H 0 0 0 0 0 0 2.6873 8.1069 2.3480 H 0 0 0 0 0 0 5.3306 8.8071 1.9935 H 0 0 0 0 0 0 -0.0098 1.3176 0.8702 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 14 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M CHG 1 29 -1 M END > ZINC04214162 > 10_S_9_14_12_11 > -43.7289 > 0.000107907 > 1 > 10_S_9_14_12_11 > 10_S_9_14_12_11 > ZINC04214162-1940 $$$$ ZINC04214253 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 7.8080 2.5382 -4.9989 C 0 0 0 0 0 0 7.2768 3.2272 -3.7370 C 0 0 0 0 0 0 5.7803 2.9663 -3.5134 C 0 0 0 0 0 0 5.2481 3.6571 -2.2461 C 0 0 0 0 0 0 3.7533 3.4250 -2.0484 C 0 0 0 0 0 0 2.9461 4.3535 -2.0823 O 0 0 0 0 0 0 3.4515 2.1369 -1.8412 O 0 0 0 0 0 0 2.0922 1.7373 -1.6920 C 0 0 2 0 0 0 1.4797 2.3464 -2.3596 H 0 0 0 0 0 0 1.6308 2.0159 -0.2356 C 0 0 1 0 0 0 1.5520 3.0910 -0.0658 H 0 0 0 0 0 0 0.2768 1.3418 0.0402 C 0 0 1 0 0 0 -0.4754 1.7870 -0.6150 H 0 0 0 0 0 0 0.3293 -0.1862 -0.1768 C 0 0 2 0 0 0 0.8727 -0.6695 0.6382 H 0 0 0 0 0 0 1.0383 -0.5551 -1.4652 C 0 0 0 0 0 0 1.8263 0.2988 -2.1491 C 0 0 0 0 0 0 2.4391 -0.1703 -3.4048 C 0 0 0 0 0 0 3.0152 0.5519 -4.2160 O 0 0 0 0 0 0 -1.0021 -0.6601 -0.1792 O 0 0 0 0 0 0 -0.1029 1.5475 1.3865 O 0 0 0 0 0 0 2.5050 1.4710 0.7377 O 0 0 0 0 0 0 7.2881 2.8915 -5.8900 H 0 0 0 0 0 0 8.8713 2.7380 -5.1339 H 0 0 0 0 0 0 7.6778 1.4569 -4.9427 H 0 0 0 0 0 0 7.4552 4.3008 -3.8110 H 0 0 0 0 0 0 7.8428 2.8792 -2.8718 H 0 0 0 0 0 0 5.6051 1.8910 -3.4467 H 0 0 0 0 0 0 5.2144 3.3123 -4.3801 H 0 0 0 0 0 0 5.4265 4.7311 -2.2994 H 0 0 0 0 0 0 5.7732 3.2893 -1.3647 H 0 0 0 0 0 0 0.8865 -1.5634 -1.8233 H 0 0 0 0 0 0 2.3126 -1.2348 -3.6043 H 0 0 0 0 0 0 -0.9987 -1.5854 0.0209 H 0 0 0 0 0 0 -0.9062 1.0528 1.4952 H 0 0 0 0 0 0 2.0102 1.5302 1.5484 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 22 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC04214253 > 8_S_7_10_17_9 > 10_S_22_12_8_11 > 12_R_21_10_14_13 > 14_S_20_12_16_15 > -2.94578 > 0.000122226 > 1 > 8_S_7_10_17_9 > 10_S_22_12_8_11 > 12_R_21_10_14_13 > 14_S_20_12_16_15 > 8_S_7_10_17_9 > 10_S_22_12_8_11 > 12_R_21_10_14_13 > 14_S_20_12_16_15 > ZINC04214253-1941 $$$$ ZINC04216952 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.5614 1.0544 0.3728 C 0 0 0 0 0 0 1.2485 1.5592 0.0075 C 0 0 0 0 0 0 0.2375 0.8102 -0.2877 N 0 0 0 0 0 0 1.1997 2.9536 -0.0133 N 0 0 0 0 0 0 2.2955 3.8021 0.1542 C 0 0 0 0 0 0 3.4665 3.3106 0.4104 N 0 0 0 0 0 0 3.6069 1.9141 0.5459 C 0 0 0 0 0 0 4.8989 1.5232 0.8997 N 0 0 0 0 0 0 5.1894 0.3191 1.6754 C 0 0 0 0 0 0 5.9956 -0.6887 0.8404 C 0 0 0 0 0 0 7.2873 -0.0432 0.3144 C 0 0 0 0 0 0 6.9609 1.2579 -0.4364 C 0 0 0 0 0 0 6.1071 2.2028 0.4279 C 0 0 0 0 0 0 2.0842 5.1574 0.0416 N 0 0 0 0 0 0 -0.0369 3.5379 -0.4070 O 0 0 0 0 0 0 -0.8825 4.1459 0.9092 S 0 0 0 0 0 0 -2.2890 4.0398 0.4968 O 0 0 0 0 0 0 -0.4991 3.3015 2.0513 O 0 0 0 0 0 0 2.7349 -0.0028 0.4843 H 0 0 0 0 0 0 0.4761 -0.1594 -0.1915 H 0 0 0 0 0 0 5.7583 0.6099 2.5594 H 0 0 0 0 0 0 4.2740 -0.1377 2.0513 H 0 0 0 0 0 0 5.3868 -1.0334 0.0034 H 0 0 0 0 0 0 6.2301 -1.5684 1.4400 H 0 0 0 0 0 0 7.8184 -0.7349 -0.3396 H 0 0 0 0 0 0 7.9530 0.1758 1.1500 H 0 0 0 0 0 0 6.4156 1.0262 -1.3525 H 0 0 0 0 0 0 7.8790 1.7603 -0.7412 H 0 0 0 0 0 0 5.8623 3.0919 -0.1540 H 0 0 0 0 0 0 6.6748 2.5500 1.2915 H 0 0 0 0 0 0 2.7608 5.8101 0.3883 H 0 0 0 0 0 0 1.1246 5.4865 0.2261 H 0 0 0 0 0 0 -0.3845 5.5309 0.9864 O 0 5 0 0 0 0 1 7 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04216952 > -49.293 > 7.81363e-05 > 1 > ZINC04216952-1942 $$$$ ZINC04217364 3D Structure written by MMmdl. 22 22 0 0 1 0 999 V2000 -0.8207 6.4676 0.3079 C 0 0 0 0 0 0 0.3993 5.6016 -0.0442 C 0 0 0 0 0 0 0.0206 4.1541 -0.3717 C 0 0 0 0 0 0 -1.0242 3.9266 -0.9747 O 0 0 0 0 0 0 0.8979 3.2182 0.0257 N 0 0 0 0 0 0 0.8260 1.8090 -0.1093 C 0 0 0 0 0 0 -0.2432 1.1524 -0.5816 N 0 0 0 0 0 0 -0.0434 -0.2221 -0.5944 N 0 0 0 0 0 0 1.1678 -0.5487 -0.1269 C 0 0 0 0 0 0 2.1781 0.7981 0.3735 S 0 0 0 0 0 0 1.7692 -2.2267 -0.0229 S 0 0 0 0 0 0 3.2155 -2.1701 0.2318 O 0 0 0 0 0 0 0.8610 -2.9632 0.8659 O 0 0 0 0 0 0 1.5500 -2.8631 -1.5844 N 0 0 0 0 0 0 -0.5189 7.4820 0.5680 H 0 0 0 0 0 0 -1.5134 6.5346 -0.5325 H 0 0 0 0 0 0 -1.3690 6.0537 1.1550 H 0 0 0 0 0 0 1.1059 5.6240 0.7859 H 0 0 0 0 0 0 0.9115 6.0246 -0.9089 H 0 0 0 0 0 0 1.7266 3.5622 0.4793 H 0 0 0 0 0 0 0.5504 -2.8628 -1.7802 H 0 0 0 0 0 0 1.9182 -3.8101 -1.5956 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 2 19 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 21 1 0 0 0 14 22 1 0 0 0 M END > ZINC04217364 > -26.3139 > 0.000108739 > 1 > ZINC04217364-1943 $$$$ ZINC04217485 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -1.7381 3.1327 -0.6225 C 0 0 0 0 0 0 -3.0672 3.5224 -0.3618 C 0 0 0 0 0 0 -3.9415 2.6301 0.2860 C 0 0 0 0 0 0 -3.4995 1.3532 0.6758 C 0 0 0 0 0 0 -2.1712 0.9637 0.4131 C 0 0 0 0 0 0 -1.2789 1.8503 -0.2297 C 0 0 0 0 0 0 0.0396 1.3816 -0.4660 N 0 0 0 0 0 0 1.1597 2.0973 -0.8524 C 0 0 0 0 0 0 1.2470 3.3041 -1.0711 O 0 0 0 0 0 0 2.1765 1.2417 -0.9344 O 0 0 0 0 0 0 3.4398 1.7144 -1.3721 C 0 0 0 0 0 0 4.4578 0.5710 -1.3011 C 0 0 0 0 0 0 4.3208 -0.2659 -2.4329 O 0 0 0 0 0 0 -5.6282 3.1140 0.6427 S 0 0 0 0 0 0 -5.8172 4.5137 0.2408 O 0 0 0 0 0 0 -6.5459 2.0579 0.1978 O 0 0 0 0 0 0 -5.6645 3.1054 2.3409 N 0 0 0 0 0 0 -1.0956 3.8345 -1.1325 H 0 0 0 0 0 0 -3.4185 4.4993 -0.6606 H 0 0 0 0 0 0 -4.1879 0.6833 1.1706 H 0 0 0 0 0 0 -1.8445 -0.0211 0.7142 H 0 0 0 0 0 0 0.2223 0.4026 -0.3154 H 0 0 0 0 0 0 3.3762 2.1239 -2.3816 H 0 0 0 0 0 0 3.7576 2.5233 -0.7123 H 0 0 0 0 0 0 5.4678 0.9824 -1.3045 H 0 0 0 0 0 0 4.3449 -0.0009 -0.3789 H 0 0 0 0 0 0 4.9320 -0.9840 -2.3638 H 0 0 0 0 0 0 -5.1677 3.9267 2.6780 H 0 0 0 0 0 0 -6.6386 3.1328 2.6334 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC04217485 > -33.7267 > 0.000116556 > 1 > ZINC04217485-1944 $$$$ ZINC04218470 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.4627 -0.3187 -0.1450 C 0 0 0 0 0 0 2.2552 0.8630 -0.0633 C 0 0 0 0 0 0 1.4185 1.9429 -0.1370 C 0 0 0 0 0 0 0.1354 1.4480 -0.2833 N 0 0 0 0 0 0 -0.6888 2.0176 -0.4183 H 0 0 0 0 0 0 0.1550 0.0625 -0.2820 C 0 0 0 0 0 0 -1.0729 -0.7420 -0.4365 C 0 0 0 0 0 0 -1.0194 -1.8789 -0.8984 O 0 0 0 0 0 0 -2.2143 -0.1916 -0.0005 N 0 0 0 0 0 0 -3.4207 -0.8813 -0.1119 N 0 0 0 0 0 0 4.0023 0.9816 0.1235 S 0 0 0 0 0 0 4.3088 2.3318 0.6184 O 0 0 0 0 0 0 4.4607 -0.2131 0.8462 O 0 0 0 0 0 0 4.6067 0.8736 -1.4929 N 0 0 0 0 0 0 4.5888 -0.4285 -2.1830 C 0 0 0 0 0 0 3.4189 -0.5140 -3.1827 C 0 0 0 0 0 0 3.4313 0.6057 -4.0604 O 0 0 0 0 0 0 3.2877 1.8351 -3.3610 C 0 0 0 0 0 0 4.4671 2.0312 -2.3918 C 0 0 0 0 0 0 1.8205 -1.3377 -0.1101 H 0 0 0 0 0 0 1.6410 3.0002 -0.1038 H 0 0 0 0 0 0 -2.2122 0.7021 0.4647 H 0 0 0 0 0 0 -3.3238 -1.5504 -0.8774 H 0 0 0 0 0 0 -3.5687 -1.4287 0.7346 H 0 0 0 0 0 0 5.5314 -0.5466 -2.7180 H 0 0 0 0 0 0 4.5411 -1.2445 -1.4609 H 0 0 0 0 0 0 2.4596 -0.5694 -2.6694 H 0 0 0 0 0 0 3.5043 -1.4251 -3.7754 H 0 0 0 0 0 0 2.3335 1.8561 -2.8341 H 0 0 0 0 0 0 3.2629 2.6497 -4.0851 H 0 0 0 0 0 0 4.3496 2.9508 -1.8178 H 0 0 0 0 0 0 5.3909 2.1396 -2.9607 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 11 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC04218470 > 5.99972 > 9.7099e-05 > 1 > ZINC04218470-1945 $$$$ ZINC04222734 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -6.2067 6.3464 -4.2584 C 0 0 0 0 0 0 -4.8715 6.5962 -3.8334 C 0 0 0 0 0 0 -4.5236 5.5650 -3.0046 C 0 0 0 0 0 0 -5.5670 4.6881 -2.8890 O 0 0 0 0 0 0 -6.5797 5.1779 -3.6572 C 0 0 0 0 0 0 -3.2672 5.3010 -2.2777 C 0 0 0 0 0 0 -2.3105 6.0690 -2.3478 O 0 0 0 0 0 0 -3.2541 4.1822 -1.5490 N 0 0 0 0 0 0 -2.1120 3.6951 -0.7856 C 0 0 1 0 0 0 -1.2456 3.5803 -1.4400 H 0 0 0 0 0 0 -1.7395 4.6100 0.3836 C 0 0 0 0 0 0 -1.0998 3.7287 1.2898 O 0 0 0 0 0 0 -1.8478 2.5159 1.3213 C 0 0 1 0 0 0 -2.6234 2.5753 2.0860 H 0 0 0 0 0 0 -2.4215 2.3712 -0.0909 C 0 0 2 0 0 0 -3.4905 2.1568 -0.0528 H 0 0 0 0 0 0 -1.7338 1.2870 -0.7074 O 0 0 0 0 0 0 -0.5555 1.0016 0.0361 C 0 0 0 0 0 0 -0.9455 1.3013 1.4842 C 0 0 1 0 0 0 -1.5288 0.4748 1.8940 H 0 0 0 0 0 0 0.1538 1.6254 2.3236 O 0 0 0 0 0 0 0.9622 0.5051 2.6761 C 0 0 0 0 0 0 2.1128 0.9913 3.5580 C 0 0 0 0 0 0 2.9218 0.2110 4.0442 O 0 0 0 0 0 0 2.1879 2.2996 3.7644 N 0 0 0 0 0 0 -6.8156 6.9455 -4.9202 H 0 0 0 0 0 0 -4.2303 7.4259 -4.0951 H 0 0 0 0 0 0 -7.4832 4.5846 -3.6677 H 0 0 0 0 0 0 -4.0863 3.6141 -1.5900 H 0 0 0 0 0 0 -1.0800 5.4268 0.0883 H 0 0 0 0 0 0 -2.6246 5.0364 0.8591 H 0 0 0 0 0 0 -0.2246 -0.0263 -0.1130 H 0 0 0 0 0 0 0.2427 1.6697 -0.2915 H 0 0 0 0 0 0 0.3778 -0.2358 3.2235 H 0 0 0 0 0 0 1.3778 0.0232 1.7904 H 0 0 0 0 0 0 1.4729 2.8644 3.3231 H 0 0 0 0 0 0 2.9228 2.6828 4.3333 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 M END > ZINC04222734 > 9_S_8_15_11_10 > 13_S_12_19_15_14 > 15_R_17_13_9_16 > 19_R_21_13_18_20 > -3.9625 > 6.61154e-05 > 1 > 9_S_8_15_11_10 > 13_S_12_19_15_14 > 15_R_17_13_9_16 > 19_R_21_13_18_20 > 9_S_8_15_11_10 > 13_S_12_19_15_14 > 15_R_17_13_9_16 > 19_R_21_13_18_20 > ZINC04222734-1946 $$$$ ZINC04222761 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -6.1701 10.3096 2.5491 C 0 0 0 0 0 0 -6.1955 9.7233 1.2478 C 0 0 0 0 0 0 -7.4058 9.1552 0.9434 C 0 0 0 0 0 0 -8.5409 9.3160 2.2563 S 0 0 0 0 0 0 -7.3609 10.1737 3.2167 C 0 0 0 0 0 0 -7.8434 8.2991 -0.5567 S 0 0 0 0 0 0 -8.4945 9.2630 -1.4524 O 0 0 0 0 0 0 -8.4986 7.0420 -0.1713 O 0 0 0 0 0 0 -6.3481 7.8900 -1.2695 N 0 0 1 0 0 0 -5.5546 6.8482 -0.6190 C 0 0 1 0 0 0 -5.7198 6.8628 0.4600 H 0 0 0 0 0 0 -5.8807 5.4578 -1.1566 C 0 0 0 0 0 0 -4.6875 4.7413 -0.8946 O 0 0 0 0 0 0 -3.5818 5.5854 -1.2150 C 0 0 1 0 0 0 -3.2998 5.4499 -2.2599 H 0 0 0 0 0 0 -4.0689 7.0062 -0.9166 C 0 0 2 0 0 0 -3.8736 7.6745 -1.7567 H 0 0 0 0 0 0 -3.3632 7.4504 0.2389 O 0 0 0 0 0 0 -2.7775 6.3286 0.8876 C 0 0 0 0 0 0 -2.4180 5.3793 -0.2563 C 0 0 1 0 0 0 -1.4952 5.7062 -0.7387 H 0 0 0 0 0 0 -2.3464 4.0139 0.1290 O 0 0 0 0 0 0 -1.1836 3.6884 0.8875 C 0 0 0 0 0 0 -1.2364 2.2043 1.2519 C 0 0 0 0 0 0 -0.3272 1.6632 1.8682 O 0 0 0 0 0 0 -2.3179 1.5385 0.8683 N 0 0 0 0 0 0 -5.2912 10.8010 2.9422 H 0 0 0 0 0 0 -5.3421 9.7317 0.5850 H 0 0 0 0 0 0 -7.6207 10.5193 4.2076 H 0 0 0 0 0 0 -6.5045 7.6999 -2.2561 H 0 0 0 0 0 0 -6.0655 5.4703 -2.2322 H 0 0 0 0 0 0 -6.7385 5.0005 -0.6623 H 0 0 0 0 0 0 -3.5181 5.8715 1.5460 H 0 0 0 0 0 0 -1.9158 6.6168 1.4898 H 0 0 0 0 0 0 -1.1340 4.2741 1.8061 H 0 0 0 0 0 0 -0.2787 3.8845 0.3104 H 0 0 0 0 0 0 -2.4126 0.5602 1.0794 H 0 0 0 0 0 0 -3.0158 2.0693 0.3627 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 37 1 0 0 0 26 38 1 0 0 0 M END > ZINC04222761 > 10_S_9_16_12_11 > 14_S_13_20_16_15 > 16_R_18_14_10_17 > 20_R_22_14_19_21 > -19.9987 > 7.77748e-05 > 1 > 9_R_6_10_30 > 10_S_9_16_12_11 > 14_S_13_20_16_15 > 16_R_18_14_10_17 > 20_R_22_14_19_21 > 9_R_6_10_30 > 10_S_9_16_12_11 > 14_S_13_20_16_15 > 16_R_18_14_10_17 > 20_R_22_14_19_21 > ZINC04222761-1947 $$$$ ZINC04225132 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.1479 3.5882 0.5480 C 0 0 0 0 0 0 0.4985 2.2374 0.3188 C 0 0 0 0 0 0 -0.3038 1.1071 0.0514 C 0 0 0 0 0 0 0.2956 -0.1509 -0.1586 C 0 0 0 0 0 0 1.6975 -0.2719 -0.0986 C 0 0 0 0 0 0 2.5043 0.8499 0.1706 C 0 0 0 0 0 0 1.9028 2.1069 0.3804 C 0 0 0 0 0 0 2.4714 -1.8616 -0.3770 S 0 0 0 0 0 0 3.6182 -2.0261 0.5284 O 0 0 0 0 0 0 1.4472 -2.9095 -0.4771 O 0 0 0 0 0 0 3.1460 -1.6939 -1.9337 N 0 0 1 0 0 0 3.9481 -2.7677 -2.2552 N 0 0 0 0 0 0 3.5475 -3.5101 -3.3490 C 0 0 0 0 0 0 4.2051 -4.7357 -3.4611 N 0 0 0 0 0 0 4.9045 -5.0097 -2.7948 H 0 0 0 0 0 0 3.9644 -5.6209 -4.4475 C 0 0 0 0 0 0 4.5499 -6.6983 -4.5412 O 0 0 0 0 0 0 2.9132 -5.1706 -5.4322 C 0 0 0 0 0 0 2.3149 -4.0399 -5.3265 N 0 0 0 0 0 0 2.6430 -3.1246 -4.2093 N 0 0 0 0 0 0 -0.3708 3.7243 1.6065 H 0 0 0 0 0 0 0.5116 4.3962 0.2295 H 0 0 0 0 0 0 -1.0791 3.6757 -0.0128 H 0 0 0 0 0 0 -1.3800 1.1992 0.0076 H 0 0 0 0 0 0 -0.3121 -1.0210 -0.3630 H 0 0 0 0 0 0 3.5780 0.7363 0.2161 H 0 0 0 0 0 0 2.5227 2.9673 0.5897 H 0 0 0 0 0 0 2.3924 -1.6281 -2.6248 H 0 0 0 0 0 0 4.4974 -3.1584 -1.4989 H 0 0 0 0 0 0 2.6608 -5.8372 -6.2608 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 M END > ZINC04225132 > -1.80591 > 7.88192e-05 > 1 > 11_R_8_12_28 > 11_R_8_12_28 > ZINC04225132-1948 $$$$ ZINC04225132 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.4931 3.4010 0.1133 C 0 0 0 0 0 0 1.3477 1.8968 0.0051 C 0 0 0 0 0 0 0.0749 1.2993 0.1292 C 0 0 0 0 0 0 -0.0606 -0.1002 0.0336 C 0 0 0 0 0 0 1.0803 -0.8964 -0.1862 C 0 0 0 0 0 0 2.3547 -0.3078 -0.3020 C 0 0 0 0 0 0 2.4873 1.0917 -0.2076 C 0 0 0 0 0 0 0.9113 -2.6756 -0.3302 S 0 0 0 0 0 0 2.1729 -3.3264 0.0536 O 0 0 0 0 0 0 -0.3632 -3.0835 0.2726 O 0 0 0 0 0 0 0.7407 -2.9255 -2.0194 N 0 0 2 0 0 0 1.7507 -2.4276 -2.8432 N 0 0 0 0 0 0 2.7881 -3.2495 -3.2248 C 0 0 0 0 0 0 3.3570 -3.0666 -4.3711 N 0 0 0 0 0 0 2.7786 -4.2568 -1.3992 H 0 0 0 0 0 0 4.4033 -3.9379 -4.7288 C 0 0 0 0 0 0 5.0065 -3.8477 -5.7950 O 0 0 0 0 0 0 4.7960 -5.0208 -3.7563 C 0 0 0 0 0 0 4.1820 -5.1225 -2.6157 N 0 0 0 0 0 0 3.1880 -4.2516 -2.3359 N 0 0 0 0 0 0 1.6764 3.6881 1.1491 H 0 0 0 0 0 0 2.3262 3.7576 -0.4935 H 0 0 0 0 0 0 0.5898 3.9076 -0.2281 H 0 0 0 0 0 0 -0.7998 1.9104 0.3029 H 0 0 0 0 0 0 -1.0311 -0.5647 0.1343 H 0 0 0 0 0 0 3.2221 -0.9321 -0.4631 H 0 0 0 0 0 0 3.4661 1.5425 -0.2952 H 0 0 0 0 0 0 -0.1992 -2.6811 -2.3302 H 0 0 0 0 0 0 1.5687 -1.6540 -3.4689 H 0 0 0 0 0 0 5.5985 -5.7090 -4.0218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 M END > ZINC04225132 > -5.62401 > 9.26312e-05 > 1 > 11_S_8_12_28 > 11_S_8_12_28 > ZINC04225132-1949 $$$$ ZINC04225132 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.3762 3.4766 -0.0374 C 0 0 0 0 0 0 1.3596 1.9635 -0.1101 C 0 0 0 0 0 0 0.1762 1.2553 0.1917 C 0 0 0 0 0 0 0.1605 -0.1524 0.1283 C 0 0 0 0 0 0 1.3302 -0.8462 -0.2356 C 0 0 0 0 0 0 2.5161 -0.1469 -0.5345 C 0 0 0 0 0 0 2.5295 1.2608 -0.4711 C 0 0 0 0 0 0 1.3019 -2.6353 -0.3340 S 0 0 0 0 0 0 2.6861 -3.1283 -0.3865 O 0 0 0 0 0 0 0.3525 -3.1523 0.6596 O 0 0 0 0 0 0 0.6041 -2.9218 -1.8778 N 0 0 1 0 0 0 1.4105 -2.5403 -2.9451 N 0 0 0 0 0 0 2.4154 -3.3903 -3.3212 C 0 0 0 0 0 0 3.5481 -2.8015 -3.6852 N 0 0 0 0 0 0 6.4046 -3.7810 -4.5377 H 0 0 0 0 0 0 4.5458 -3.6470 -4.0091 C 0 0 0 0 0 0 5.7485 -3.1205 -4.3827 O 0 0 0 0 0 0 4.3467 -5.0450 -3.9662 C 0 0 0 0 0 0 3.1458 -5.5546 -3.6023 N 0 0 0 0 0 0 2.1584 -4.7073 -3.2712 N 0 0 0 0 0 0 1.6498 3.8020 0.9666 H 0 0 0 0 0 0 2.0966 3.8939 -0.7417 H 0 0 0 0 0 0 0.3958 3.8896 -0.2769 H 0 0 0 0 0 0 -0.7219 1.7863 0.4738 H 0 0 0 0 0 0 -0.7386 -0.7070 0.3559 H 0 0 0 0 0 0 3.4074 -0.6931 -0.8094 H 0 0 0 0 0 0 3.4407 1.7961 -0.6979 H 0 0 0 0 0 0 0.4375 -3.9299 -1.9423 H 0 0 0 0 0 0 1.7260 -1.5859 -3.0156 H 0 0 0 0 0 0 5.1272 -5.7460 -4.2230 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 M END > ZINC04225132 > -31.1382 > 5.54733e-05 > 1 > 11_R_8_12_28 > 11_R_8_12_28 > ZINC04225132-1950 $$$$ ZINC04248247 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.1455 4.6070 0.0463 C 0 0 0 0 0 0 1.0639 4.0026 0.0085 C 0 0 0 0 0 0 1.1977 2.6149 -0.0021 N 0 0 0 0 0 0 0.1280 1.8786 0.0250 C 0 0 0 0 0 0 -1.1400 2.4594 0.0642 N 0 0 0 0 0 0 -1.9523 1.8655 0.0847 H 0 0 0 0 0 0 -1.3588 3.7894 0.0771 C 0 0 0 0 0 0 -2.5012 4.2393 0.1122 O 0 0 0 0 0 0 -0.0046 0.0754 0.0201 S 0 0 0 0 0 0 1.7578 -0.3690 -0.0307 C 0 0 0 0 0 0 2.0432 -1.8755 -0.0346 C 0 0 0 0 0 0 1.0992 -2.6629 0.0278 O 0 0 0 0 0 0 3.3261 -2.3029 -0.1094 N 0 0 0 0 0 0 4.5184 -1.4436 -0.1158 C 0 0 0 0 0 0 5.4098 -1.7901 1.0888 C 0 0 0 0 0 0 5.7419 -3.1720 1.0536 O 0 0 0 0 0 0 4.5963 -4.0137 1.1163 C 0 0 0 0 0 0 3.6813 -3.7282 -0.0855 C 0 0 0 0 0 0 2.2780 4.6526 -0.0233 N 0 0 0 0 0 0 -0.2373 5.6829 0.0542 H 0 0 0 0 0 0 2.1903 0.0778 -0.9261 H 0 0 0 0 0 0 2.2420 0.0806 0.8364 H 0 0 0 0 0 0 5.0694 -1.6227 -1.0402 H 0 0 0 0 0 0 4.3014 -0.3769 -0.1027 H 0 0 0 0 0 0 4.9102 -1.5468 2.0282 H 0 0 0 0 0 0 6.3301 -1.2063 1.0573 H 0 0 0 0 0 0 4.0647 -3.8577 2.0566 H 0 0 0 0 0 0 4.9211 -5.0545 1.1035 H 0 0 0 0 0 0 2.8114 -4.3856 -0.0402 H 0 0 0 0 0 0 4.1976 -3.9785 -1.0129 H 0 0 0 0 0 0 3.1473 4.1406 -0.0553 H 0 0 0 0 0 0 2.3566 5.6598 -0.0243 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC04248247 > -23.0408 > 8.10448e-05 > 1 > ZINC04248247-1951 $$$$ ZINC04248247 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.1047 4.4646 0.3984 C 0 0 0 0 0 0 1.1373 3.8163 -0.1808 C 0 0 0 0 0 0 1.0334 2.4501 -0.3830 N 0 0 0 0 0 0 -0.1149 1.7727 0.0201 C 0 0 0 0 0 0 -1.1362 2.3590 0.5651 N 0 0 0 0 0 0 1.7383 1.9898 -0.9305 H 0 0 0 0 0 0 -1.1079 3.7395 0.7984 C 0 0 0 0 0 0 -2.0545 4.3278 1.3170 O 0 0 0 0 0 0 -0.0303 -0.0155 -0.3183 S 0 0 0 0 0 0 1.7554 -0.3763 -0.2811 C 0 0 0 0 0 0 2.1086 -1.8708 -0.3198 C 0 0 0 0 0 0 1.2121 -2.6941 -0.4959 O 0 0 0 0 0 0 3.4010 -2.2476 -0.1692 N 0 0 0 0 0 0 4.5391 -1.3493 0.0693 C 0 0 0 0 0 0 5.1997 -1.7041 1.4121 C 0 0 0 0 0 0 5.5933 -3.0699 1.3973 O 0 0 0 0 0 0 4.4948 -3.9569 1.2170 C 0 0 0 0 0 0 3.8063 -3.6591 -0.1252 C 0 0 0 0 0 0 2.2568 4.5358 -0.5535 N 0 0 0 0 0 0 0.1422 5.5296 0.5747 H 0 0 0 0 0 0 2.2375 0.1124 -1.1265 H 0 0 0 0 0 0 2.1485 0.0516 0.6414 H 0 0 0 0 0 0 5.2617 -1.4860 -0.7366 H 0 0 0 0 0 0 4.2853 -0.2912 0.0595 H 0 0 0 0 0 0 4.5208 -1.5157 2.2458 H 0 0 0 0 0 0 6.0829 -1.0856 1.5739 H 0 0 0 0 0 0 3.7913 -3.8587 2.0456 H 0 0 0 0 0 0 4.8624 -4.9833 1.2323 H 0 0 0 0 0 0 2.9719 -4.3493 -0.2615 H 0 0 0 0 0 0 4.4946 -3.8557 -0.9478 H 0 0 0 0 0 0 3.0570 4.1437 -1.0271 H 0 0 0 0 0 0 2.2995 5.5372 -0.4131 H 0 0 0 0 0 0 1 20 1 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 3 6 1 0 0 0 3 4 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC04248247 > 14.9011 > 0.000121162 > 1 > ZINC04248247-1952 $$$$ ZINC04248247 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.0078 4.5095 0.0780 C 0 0 0 0 0 0 1.1683 3.7591 -0.0011 C 0 0 0 0 0 0 1.1722 2.4270 -0.0341 N 0 0 0 0 0 0 -0.0236 1.8420 0.0125 C 0 0 0 0 0 0 -1.2030 2.4391 0.0872 N 0 0 0 0 0 0 -2.3206 5.3545 0.2204 H 0 0 0 0 0 0 -1.2009 3.7744 0.1208 C 0 0 0 0 0 0 -2.3985 4.4169 0.1984 O 0 0 0 0 0 0 -0.0737 0.0661 -0.0310 S 0 0 0 0 0 0 1.6994 -0.3434 -0.0556 C 0 0 0 0 0 0 2.0198 -1.8413 -0.0650 C 0 0 0 0 0 0 1.0973 -2.6548 -0.0240 O 0 0 0 0 0 0 3.3145 -2.2356 -0.1207 N 0 0 0 0 0 0 4.4847 -1.3469 -0.0984 C 0 0 0 0 0 0 5.3581 -1.6773 1.1237 C 0 0 0 0 0 0 5.7272 -3.0499 1.0886 O 0 0 0 0 0 0 4.6021 -3.9209 1.1212 C 0 0 0 0 0 0 3.7058 -3.6513 -0.0982 C 0 0 0 0 0 0 2.3638 4.3474 -0.0476 N 0 0 0 0 0 0 0.0072 5.5875 0.1048 H 0 0 0 0 0 0 2.1376 0.1154 -0.9419 H 0 0 0 0 0 0 2.1595 0.1058 0.8244 H 0 0 0 0 0 0 5.0591 -1.5078 -1.0118 H 0 0 0 0 0 0 4.2406 -0.2862 -0.0854 H 0 0 0 0 0 0 4.8314 -1.4527 2.0529 H 0 0 0 0 0 0 6.2632 -1.0695 1.1158 H 0 0 0 0 0 0 4.0462 -3.7843 2.0505 H 0 0 0 0 0 0 4.9532 -4.9530 1.1097 H 0 0 0 0 0 0 2.8522 -4.3310 -0.0755 H 0 0 0 0 0 0 4.2474 -3.8821 -1.0161 H 0 0 0 0 0 0 3.1949 3.7831 -0.1293 H 0 0 0 0 0 0 2.4792 5.3480 -0.0576 H 0 0 0 0 0 0 1 20 1 0 0 0 1 7 2 0 0 0 1 2 1 0 0 0 2 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC04248247 > -143.076 > 0.000213041 > 1 > ZINC04248247-1953 $$$$ ZINC04249547 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.4452 7.9944 0.0428 C 0 0 0 0 0 0 0.9303 6.6628 0.0206 C 0 0 0 0 0 0 -0.1433 5.8428 0.0478 C 0 0 0 0 0 0 -1.2465 6.6626 0.0856 N 0 0 0 0 0 0 -2.2123 6.3641 0.1128 H 0 0 0 0 0 0 -0.8920 7.9792 0.0826 N 0 0 0 0 0 0 -0.0769 4.4603 0.0377 N 0 0 0 0 0 0 1.1406 3.9760 -0.0012 C 0 0 0 0 0 0 2.3105 4.7633 -0.0314 N 0 0 0 0 0 0 3.2104 4.3120 -0.0609 H 0 0 0 0 0 0 2.3058 6.1086 -0.0236 C 0 0 0 0 0 0 3.3169 6.8043 -0.0496 O 0 0 0 0 0 0 1.6177 2.2302 -0.0256 S 0 0 0 0 0 0 -0.0180 1.4336 0.0171 C 0 0 0 0 0 0 0.0154 -0.0998 -0.0017 C 0 0 0 0 0 0 1.1029 -0.6706 -0.0780 O 0 0 0 0 0 0 -1.1494 -0.7868 0.0696 N 0 0 0 0 0 0 -2.4951 -0.1961 0.0906 C 0 0 0 0 0 0 -3.3022 -0.7085 -1.1144 C 0 0 0 0 0 0 -3.3370 -2.1293 -1.0941 O 0 0 0 0 0 0 -2.0413 -2.7121 -1.1724 C 0 0 0 0 0 0 -1.1984 -2.2546 0.0288 C 0 0 0 0 0 0 0.9874 8.9291 0.0321 H 0 0 0 0 0 0 -0.5872 1.7840 -0.8440 H 0 0 0 0 0 0 -0.5317 1.7659 0.9195 H 0 0 0 0 0 0 -2.9908 -0.4966 1.0149 H 0 0 0 0 0 0 -2.5062 0.8924 0.0890 H 0 0 0 0 0 0 -2.8712 -0.3559 -2.0530 H 0 0 0 0 0 0 -4.3243 -0.3312 -1.0718 H 0 0 0 0 0 0 -1.5606 -2.4379 -2.1131 H 0 0 0 0 0 0 -2.1412 -3.7978 -1.1709 H 0 0 0 0 0 0 -0.2105 -2.7148 -0.0284 H 0 0 0 0 0 0 -1.6446 -2.6184 0.9550 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 M END > ZINC04249547 > -14.404 > 5.72016e-05 > 1 > ZINC04249547-1954 $$$$ ZINC04249547 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.4729 7.9728 0.0308 C 0 0 0 0 0 0 0.9248 6.6911 0.0154 C 0 0 0 0 0 0 -0.1965 5.8457 0.0446 C 0 0 0 0 0 0 -1.3292 6.5274 0.0774 N 0 0 0 0 0 0 -1.5668 8.5906 0.0887 H 0 0 0 0 0 0 -0.9065 7.8242 0.0687 N 0 0 0 0 0 0 -0.0625 4.4539 0.0376 N 0 0 0 0 0 0 1.1521 3.9774 0.0026 C 0 0 0 0 0 0 2.3102 4.7806 -0.0277 N 0 0 0 0 0 0 3.2140 4.3371 -0.0541 H 0 0 0 0 0 0 2.2975 6.1265 -0.0241 C 0 0 0 0 0 0 3.3059 6.8272 -0.0504 O 0 0 0 0 0 0 1.6381 2.2341 -0.0154 S 0 0 0 0 0 0 -0.0007 1.4429 0.0285 C 0 0 0 0 0 0 0.0231 -0.0900 0.0075 C 0 0 0 0 0 0 1.1068 -0.6684 -0.0698 O 0 0 0 0 0 0 -1.1468 -0.7686 0.0771 N 0 0 0 0 0 0 -2.4880 -0.1676 0.1019 C 0 0 0 0 0 0 -3.2998 -0.6676 -1.1052 C 0 0 0 0 0 0 -3.3445 -2.0886 -1.0940 O 0 0 0 0 0 0 -2.0527 -2.6796 -1.1754 C 0 0 0 0 0 0 -1.2071 -2.2355 0.0290 C 0 0 0 0 0 0 0.9870 8.9230 0.0187 H 0 0 0 0 0 0 -0.5700 1.7973 -0.8311 H 0 0 0 0 0 0 -0.5123 1.7773 0.9313 H 0 0 0 0 0 0 -2.9856 -0.4684 1.0250 H 0 0 0 0 0 0 -2.4914 0.9211 0.1057 H 0 0 0 0 0 0 -2.8671 -0.3120 -2.0420 H 0 0 0 0 0 0 -4.3191 -0.2831 -1.0594 H 0 0 0 0 0 0 -1.5698 -2.4027 -2.1141 H 0 0 0 0 0 0 -2.1600 -3.7646 -1.1808 H 0 0 0 0 0 0 -0.2227 -2.7029 -0.0299 H 0 0 0 0 0 0 -1.6570 -2.6004 0.9530 H 0 0 0 0 0 0 1 23 1 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 6 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 M END > ZINC04249547 > -29.0015 > 8.26879e-05 > 1 > ZINC04249547-1955 $$$$ ZINC04249547 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.1696 7.8105 -0.2215 C 0 0 0 0 0 0 0.7880 6.5356 -0.2278 C 0 0 0 0 0 0 -0.0802 5.6697 0.3049 C 0 0 0 0 0 0 -1.2070 6.3863 0.6370 N 0 0 0 0 0 0 -2.0544 6.0412 1.0654 H 0 0 0 0 0 0 -1.0560 7.7017 0.3090 N 0 0 0 0 0 0 0.2154 4.3322 0.4577 N 0 0 0 0 0 0 1.4753 3.8920 0.0368 C 0 0 0 0 0 0 2.3869 4.6775 -0.4815 N 0 0 0 0 0 0 -0.4214 3.7419 0.9615 H 0 0 0 0 0 0 2.1349 6.0529 -0.6679 C 0 0 0 0 0 0 2.9326 6.8523 -1.1535 O 0 0 0 0 0 0 1.7205 2.1068 0.3064 S 0 0 0 0 0 0 0.0336 1.4184 0.2708 C 0 0 0 0 0 0 -0.0299 -0.1168 0.2717 C 0 0 0 0 0 0 1.0094 -0.7584 0.4147 O 0 0 0 0 0 0 -1.2294 -0.7287 0.1254 N 0 0 0 0 0 0 -2.5209 -0.0582 -0.0782 C 0 0 0 0 0 0 -3.1241 -0.5035 -1.4211 C 0 0 0 0 0 0 -3.2509 -1.9190 -1.4343 O 0 0 0 0 0 0 -2.0014 -2.5849 -1.2889 C 0 0 0 0 0 0 -1.3601 -2.1904 0.0517 C 0 0 0 0 0 0 0.5437 8.7662 -0.5599 H 0 0 0 0 0 0 -0.4444 1.7873 -0.6369 H 0 0 0 0 0 0 -0.5211 1.7847 1.1333 H 0 0 0 0 0 0 -3.1914 -0.3468 0.7327 H 0 0 0 0 0 0 -2.4720 1.0283 -0.0464 H 0 0 0 0 0 0 -2.5072 -0.1719 -2.2583 H 0 0 0 0 0 0 -4.1113 -0.0611 -1.5573 H 0 0 0 0 0 0 -1.3431 -2.3373 -2.1234 H 0 0 0 0 0 0 -2.1681 -3.6619 -1.3244 H 0 0 0 0 0 0 -0.4078 -2.7123 0.1612 H 0 0 0 0 0 0 -1.9850 -2.5322 0.8774 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 M END > ZINC04249547 > -1.64259 > 0.000108355 > 1 > ZINC04249547-1956 $$$$ ZINC04249547 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.2196 7.8625 0.0261 C 0 0 0 0 0 0 0.8994 6.5985 0.0046 C 0 0 0 0 0 0 -0.1212 5.6258 0.0305 C 0 0 0 0 0 0 -1.2877 6.3622 0.0644 N 0 0 0 0 0 0 -2.2201 5.9763 0.0895 H 0 0 0 0 0 0 -1.0839 7.7066 0.0617 N 0 0 0 0 0 0 0.0231 4.2813 0.0234 N 0 0 0 0 0 0 1.3146 3.9558 -0.0126 C 0 0 0 0 0 0 2.3772 4.7507 -0.0400 N 0 0 0 0 0 0 3.0828 7.8082 -0.0529 H 0 0 0 0 0 0 2.2053 6.0801 -0.0324 C 0 0 0 0 0 0 3.2985 6.8919 -0.0607 O 0 0 0 0 0 0 1.7033 2.2221 -0.0269 S 0 0 0 0 0 0 0.0496 1.4616 0.0185 C 0 0 0 0 0 0 0.0408 -0.0704 0.0108 C 0 0 0 0 0 0 1.1085 -0.6784 -0.0583 O 0 0 0 0 0 0 -1.1452 -0.7210 0.0832 N 0 0 0 0 0 0 -2.4721 -0.0896 0.0934 C 0 0 0 0 0 0 -3.2840 -0.5793 -1.1176 C 0 0 0 0 0 0 -3.3649 -1.9985 -1.0947 O 0 0 0 0 0 0 -2.0868 -2.6214 -1.1590 C 0 0 0 0 0 0 -1.2401 -2.1865 0.0480 C 0 0 0 0 0 0 0.6352 8.8603 0.0169 H 0 0 0 0 0 0 -0.5083 1.8173 -0.8476 H 0 0 0 0 0 0 -0.4561 1.8104 0.9188 H 0 0 0 0 0 0 -2.9834 -0.3732 1.0144 H 0 0 0 0 0 0 -2.4494 0.9987 0.0905 H 0 0 0 0 0 0 -2.8328 -0.2430 -2.0528 H 0 0 0 0 0 0 -4.2937 -0.1690 -1.0856 H 0 0 0 0 0 0 -1.5892 -2.3653 -2.0960 H 0 0 0 0 0 0 -2.2201 -3.7035 -1.1552 H 0 0 0 0 0 0 -0.2666 -2.6775 0.0010 H 0 0 0 0 0 0 -1.7048 -2.5320 0.9720 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 M END > ZINC04249547 > -113.944 > 0.000168746 > 1 > ZINC04249547-1957 $$$$ ZINC04249663 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.5846 5.7021 11.2149 C 0 0 0 0 0 0 -1.2248 5.1714 10.0671 C 0 0 0 0 0 0 -0.7800 5.8700 8.9994 C 0 0 0 0 0 0 0.1057 6.7978 9.4943 N 0 0 0 0 0 0 0.6170 7.4820 8.9524 H 0 0 0 0 0 0 0.2292 6.6988 10.8489 N 0 0 0 0 0 0 -1.1768 5.6455 7.6928 N 0 0 0 0 0 0 -2.0465 4.6764 7.5477 C 0 0 0 0 0 0 -2.5598 3.9024 8.6097 N 0 0 0 0 0 0 -3.2290 3.1754 8.4172 H 0 0 0 0 0 0 -2.2094 4.0750 9.8971 C 0 0 0 0 0 0 -2.6491 3.4062 10.8280 O 0 0 0 0 0 0 -2.7868 4.0966 5.9988 S 0 0 0 0 0 0 -2.0042 5.2287 4.8078 C 0 0 0 0 0 0 -2.4241 5.0000 3.3578 C 0 0 0 0 0 0 -2.4966 5.9529 2.5867 O 0 0 0 0 0 0 -2.6728 3.7424 2.9740 N 0 0 0 0 0 0 -2.9714 3.3264 1.6112 C 0 0 0 0 0 0 -1.6993 2.7773 0.9558 C 0 0 2 0 0 0 -0.9216 3.5435 0.9312 H 0 0 0 0 0 0 -1.9027 2.2202 -0.4485 C 0 0 0 0 0 0 -0.7158 1.2897 -0.5731 C 0 0 0 0 0 0 -0.5941 0.7205 0.8399 C 0 0 0 0 0 0 -1.2143 1.6683 1.7073 O 0 0 0 0 0 0 -0.6750 5.4154 12.2529 H 0 0 0 0 0 0 -0.9204 5.1290 4.8723 H 0 0 0 0 0 0 -2.2467 6.2554 5.0846 H 0 0 0 0 0 0 -2.5387 3.0027 3.6470 H 0 0 0 0 0 0 -3.3796 4.1499 1.0218 H 0 0 0 0 0 0 -3.7416 2.5556 1.6459 H 0 0 0 0 0 0 -1.9234 2.9962 -1.2144 H 0 0 0 0 0 0 -2.8322 1.6522 -0.5076 H 0 0 0 0 0 0 0.1798 1.8606 -0.8225 H 0 0 0 0 0 0 -0.8496 0.5189 -1.3326 H 0 0 0 0 0 0 -1.1279 -0.2270 0.9228 H 0 0 0 0 0 0 0.4450 0.5477 1.1221 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC04249663 > 19_S_24_18_21_20 > -26.4894 > 0.000113052 > 1 > 19_S_24_18_21_20 > 19_S_24_18_21_20 > ZINC04249663-1958 $$$$ ZINC04249663 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.6089 5.6333 11.1643 C 0 0 0 0 0 0 -1.0816 5.0909 10.0111 C 0 0 0 0 0 0 -1.0175 6.0823 9.0179 C 0 0 0 0 0 0 -0.5273 7.2179 9.4857 N 0 0 0 0 0 0 0.1024 7.6272 11.4211 H 0 0 0 0 0 0 -0.2831 6.9311 10.7963 N 0 0 0 0 0 0 -1.4366 5.8316 7.7072 N 0 0 0 0 0 0 -1.8895 4.6352 7.4498 C 0 0 0 0 0 0 -1.9746 3.6056 8.4093 N 0 0 0 0 0 0 -2.3385 2.7078 8.1359 H 0 0 0 0 0 0 -1.6010 3.7367 9.6955 C 0 0 0 0 0 0 -1.6751 2.8388 10.5306 O 0 0 0 0 0 0 -2.4953 4.0096 5.8613 S 0 0 0 0 0 0 -2.3309 5.5002 4.8318 C 0 0 0 0 0 0 -2.7171 5.2743 3.3734 C 0 0 0 0 0 0 -3.4177 6.0939 2.7857 O 0 0 0 0 0 0 -2.2529 4.1701 2.7799 N 0 0 0 0 0 0 -2.5267 3.7834 1.4066 C 0 0 0 0 0 0 -1.4327 2.8171 0.9407 C 0 0 2 0 0 0 -0.4703 3.3312 0.9037 H 0 0 0 0 0 0 -1.7009 2.1594 -0.4103 C 0 0 0 0 0 0 -0.9080 0.8773 -0.2834 C 0 0 0 0 0 0 -1.1470 0.5058 1.1771 C 0 0 0 0 0 0 -1.3088 1.7414 1.8701 O 0 0 0 0 0 0 -0.4841 5.2286 12.1582 H 0 0 0 0 0 0 -1.3011 5.8567 4.8671 H 0 0 0 0 0 0 -2.9555 6.2911 5.2493 H 0 0 0 0 0 0 -1.7034 3.5126 3.3158 H 0 0 0 0 0 0 -2.5634 4.6567 0.7523 H 0 0 0 0 0 0 -3.5073 3.3072 1.3682 H 0 0 0 0 0 0 -1.3898 2.7774 -1.2532 H 0 0 0 0 0 0 -2.7615 1.9310 -0.5256 H 0 0 0 0 0 0 0.1521 1.0723 -0.4519 H 0 0 0 0 0 0 -1.2280 0.1004 -0.9784 H 0 0 0 0 0 0 -2.0675 -0.0709 1.2777 H 0 0 0 0 0 0 -0.3314 -0.0843 1.5961 H 0 0 0 0 0 0 1 25 1 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 6 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC04249663 > 19_S_24_18_21_20 > -40.4412 > 0.000154935 > 1 > 19_S_24_18_21_20 > 19_S_24_18_21_20 > ZINC04249663-1959 $$$$ ZINC04249663 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.5642 5.7284 11.1455 C 0 0 0 0 0 0 -1.1558 5.0266 10.0661 C 0 0 0 0 0 0 -0.8809 5.7092 8.9500 C 0 0 0 0 0 0 -0.1390 6.8059 9.3238 N 0 0 0 0 0 0 0.2338 7.5307 8.7262 H 0 0 0 0 0 0 0.0565 6.8182 10.6741 N 0 0 0 0 0 0 -1.3148 5.2943 7.7098 N 0 0 0 0 0 0 -2.0670 4.1160 7.6417 C 0 0 0 0 0 0 -2.3797 3.3906 8.6873 N 0 0 0 0 0 0 -1.0862 5.8470 6.9023 H 0 0 0 0 0 0 -1.9615 3.7680 9.9809 C 0 0 0 0 0 0 -2.2133 3.1422 11.0087 O 0 0 0 0 0 0 -2.5760 3.6832 5.9431 S 0 0 0 0 0 0 -1.8517 4.9881 4.8963 C 0 0 0 0 0 0 -2.1318 4.8471 3.3998 C 0 0 0 0 0 0 -1.8226 5.7655 2.6452 O 0 0 0 0 0 0 -2.6909 3.7137 2.9613 N 0 0 0 0 0 0 -2.9357 3.3926 1.5624 C 0 0 0 0 0 0 -1.6932 2.7338 0.9491 C 0 0 2 0 0 0 -0.8293 3.3984 1.0210 H 0 0 0 0 0 0 -1.8702 2.2699 -0.4946 C 0 0 0 0 0 0 -0.9053 1.0975 -0.6174 C 0 0 0 0 0 0 -0.4795 0.8045 0.8239 C 0 0 0 0 0 0 -1.4061 1.5210 1.6265 O 0 0 0 0 0 0 -0.5601 5.5028 12.2023 H 0 0 0 0 0 0 -0.7698 4.9959 5.0289 H 0 0 0 0 0 0 -2.2378 5.9567 5.2144 H 0 0 0 0 0 0 -2.8668 2.9823 3.6359 H 0 0 0 0 0 0 -3.2084 4.2891 1.0021 H 0 0 0 0 0 0 -3.7887 2.7158 1.5067 H 0 0 0 0 0 0 -1.6691 3.0650 -1.2133 H 0 0 0 0 0 0 -2.8903 1.9198 -0.6580 H 0 0 0 0 0 0 -0.0404 1.3442 -1.2341 H 0 0 0 0 0 0 -1.4021 0.2365 -1.0660 H 0 0 0 0 0 0 -0.4916 -0.2603 1.0587 H 0 0 0 0 0 0 0.5265 1.1828 1.0126 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC04249663 > 19_S_24_18_21_20 > -17.79 > 6.23783e-05 > 1 > 19_S_24_18_21_20 > 19_S_24_18_21_20 > ZINC04249663-1960 $$$$ ZINC04249663 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.7354 5.9708 11.1460 C 0 0 0 0 0 0 -1.3150 5.2270 10.0636 C 0 0 0 0 0 0 -0.7256 5.7517 8.8944 C 0 0 0 0 0 0 0.1284 6.7315 9.3570 N 0 0 0 0 0 0 0.7153 7.3125 8.7755 H 0 0 0 0 0 0 0.1232 6.8641 10.7105 N 0 0 0 0 0 0 -0.9558 5.3716 7.6183 N 0 0 0 0 0 0 -1.8521 4.3900 7.5823 C 0 0 0 0 0 0 -2.4869 3.7956 8.5848 N 0 0 0 0 0 0 -2.6517 3.9210 11.7151 H 0 0 0 0 0 0 -2.2408 4.1926 9.8421 C 0 0 0 0 0 0 -2.8941 3.5835 10.8703 O 0 0 0 0 0 0 -2.2648 3.7480 5.9784 S 0 0 0 0 0 0 -1.6877 5.0920 4.8894 C 0 0 0 0 0 0 -2.0525 4.9196 3.4181 C 0 0 0 0 0 0 -1.8186 5.8254 2.6213 O 0 0 0 0 0 0 -2.6124 3.7635 3.0455 N 0 0 0 0 0 0 -2.9507 3.4001 1.6774 C 0 0 0 0 0 0 -1.7387 2.7653 0.9830 C 0 0 2 0 0 0 -0.8845 3.4461 0.9993 H 0 0 0 0 0 0 -2.0021 2.3011 -0.4473 C 0 0 0 0 0 0 -1.0177 1.1549 -0.6410 C 0 0 0 0 0 0 -0.4962 0.8623 0.7687 C 0 0 0 0 0 0 -1.3849 1.5547 1.6326 O 0 0 0 0 0 0 -0.9161 5.8818 12.2079 H 0 0 0 0 0 0 -0.6037 5.1770 4.9668 H 0 0 0 0 0 0 -2.1104 6.0351 5.2362 H 0 0 0 0 0 0 -2.7226 3.0569 3.7599 H 0 0 0 0 0 0 -3.2914 4.2764 1.1226 H 0 0 0 0 0 0 -3.7848 2.6985 1.6999 H 0 0 0 0 0 0 -1.8716 3.1035 -1.1741 H 0 0 0 0 0 0 -3.0217 1.9252 -0.5410 H 0 0 0 0 0 0 -0.1988 1.4298 -1.3067 H 0 0 0 0 0 0 -1.5190 0.2851 -1.0668 H 0 0 0 0 0 0 -0.4723 -0.2038 0.9964 H 0 0 0 0 0 0 0.5117 1.2603 0.8969 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC04249663 > 19_S_24_18_21_20 > -130.613 > 9.8508e-05 > 1 > 19_S_24_18_21_20 > 19_S_24_18_21_20 > ZINC04249663-1961 $$$$ ZINC04249683 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.8691 4.3105 -0.0471 C 0 0 0 0 0 0 2.5712 3.6706 0.3037 C 0 0 0 0 0 0 1.6468 2.9739 -0.4213 C 0 0 0 0 0 0 0.6529 2.6575 0.5458 C 0 0 0 0 0 0 0.9450 3.1164 1.7461 N 0 0 0 0 0 0 2.1747 3.7688 1.6008 O 0 0 0 0 0 0 -0.5393 1.9364 0.3322 N 0 0 0 0 0 0 -1.0210 1.4112 -0.8058 C 0 0 0 0 0 0 -0.4525 1.4654 -1.8940 O 0 0 0 0 0 0 -2.3577 0.6786 -0.7098 C 0 0 0 0 0 0 -3.5353 1.4258 0.4600 S 0 0 0 0 0 0 -4.9547 0.3159 0.2615 C 0 0 0 0 0 0 -6.0002 0.7645 1.0958 N 0 0 0 0 0 0 -5.8692 1.5860 1.6627 H 0 0 0 0 0 0 -7.1966 0.1556 1.1861 C 0 0 0 0 0 0 -8.1122 0.5370 1.9093 O 0 0 0 0 0 0 -7.2857 -1.0368 0.3083 C 0 0 0 0 0 0 -8.3286 -1.9683 0.0767 C 0 0 0 0 0 0 -7.9217 -2.8777 -0.8160 N 0 0 0 0 0 0 -6.6451 -2.5281 -1.1441 N 0 0 0 0 0 0 -6.0946 -3.0537 -1.8105 H 0 0 0 0 0 0 -6.2398 -1.4037 -0.4646 C 0 0 0 0 0 0 -5.0282 -0.7366 -0.5152 N 0 0 0 0 0 0 4.6819 3.8737 0.5330 H 0 0 0 0 0 0 4.0969 4.1785 -1.1046 H 0 0 0 0 0 0 3.8395 5.3795 0.1635 H 0 0 0 0 0 0 1.6772 2.7311 -1.4731 H 0 0 0 0 0 0 -1.1093 1.8285 1.1552 H 0 0 0 0 0 0 -2.8147 0.6535 -1.7001 H 0 0 0 0 0 0 -2.1678 -0.3559 -0.4223 H 0 0 0 0 0 0 -9.3206 -2.0173 0.5026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 23 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 M END > ZINC04249683 > -45.3179 > 0.000158003 > 1 > ZINC04249683-1962 $$$$ ZINC04249683 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.8351 4.3184 0.0109 C 0 0 0 0 0 0 2.5716 3.6012 0.3361 C 0 0 0 0 0 0 1.5820 3.0567 -0.4318 C 0 0 0 0 0 0 0.6785 2.5321 0.5334 C 0 0 0 0 0 0 1.0806 2.7361 1.7718 N 0 0 0 0 0 0 2.2949 3.4225 1.6556 O 0 0 0 0 0 0 -0.5308 1.8530 0.2817 N 0 0 0 0 0 0 -1.1192 1.5766 -0.8931 C 0 0 0 0 0 0 -0.6593 1.8775 -1.9925 O 0 0 0 0 0 0 -2.4420 0.8191 -0.8235 C 0 0 0 0 0 0 -3.5984 1.4927 0.4090 S 0 0 0 0 0 0 -4.9846 0.3399 0.2251 C 0 0 0 0 0 0 -6.0288 0.7333 1.0872 N 0 0 0 0 0 0 -5.9123 1.5505 1.6634 H 0 0 0 0 0 0 -7.2036 0.0858 1.1971 C 0 0 0 0 0 0 -8.1127 0.4295 1.9482 O 0 0 0 0 0 0 -7.2942 -1.1016 0.3110 C 0 0 0 0 0 0 -8.2834 -2.0132 0.1167 C 0 0 0 0 0 0 -7.7474 -2.8672 -0.8370 N 0 0 0 0 0 0 -6.4877 -2.5343 -1.2398 N 0 0 0 0 0 0 -8.2234 -3.6735 -1.2202 H 0 0 0 0 0 0 -6.2242 -1.4506 -0.5295 C 0 0 0 0 0 0 -5.0449 -0.6993 -0.5613 N 0 0 0 0 0 0 4.6952 3.7821 0.4114 H 0 0 0 0 0 0 3.9648 4.4124 -1.0671 H 0 0 0 0 0 0 3.8301 5.3197 0.4413 H 0 0 0 0 0 0 1.5155 3.0375 -1.5096 H 0 0 0 0 0 0 -1.0205 1.5607 1.1113 H 0 0 0 0 0 0 -2.9190 0.8417 -1.8045 H 0 0 0 0 0 0 -2.2350 -0.2275 -0.5973 H 0 0 0 0 0 0 -9.2667 -2.1203 0.5515 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 23 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 31 1 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 20 22 2 0 0 0 22 23 1 0 0 0 M END > ZINC04249683 > -59.179 > 9.05452e-05 > 1 > ZINC04249683-1963 $$$$ ZINC04249683 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.9538 4.1364 -0.0729 C 0 0 0 0 0 0 2.5664 3.7100 0.2588 C 0 0 0 0 0 0 1.7084 2.8047 -0.2980 C 0 0 0 0 0 0 0.5525 2.9097 0.5248 C 0 0 0 0 0 0 0.6941 3.7949 1.4906 N 0 0 0 0 0 0 1.9836 4.3141 1.3284 O 0 0 0 0 0 0 -0.6499 2.1856 0.3912 N 0 0 0 0 0 0 -0.9841 1.2527 -0.5149 C 0 0 0 0 0 0 -0.2484 0.8648 -1.4200 O 0 0 0 0 0 0 -2.3785 0.6319 -0.4099 C 0 0 0 0 0 0 -3.4081 1.2592 0.9570 S 0 0 0 0 0 0 -4.9795 0.3408 0.8155 C 0 0 0 0 0 0 -5.9846 0.5208 1.6364 N 0 0 0 0 0 0 -4.2249 -0.7008 -0.8773 H 0 0 0 0 0 0 -7.1808 -0.2126 1.4879 C 0 0 0 0 0 0 -8.1655 -0.1011 2.2152 O 0 0 0 0 0 0 -7.2133 -1.1861 0.3514 C 0 0 0 0 0 0 -8.1970 -2.0877 -0.1252 C 0 0 0 0 0 0 -7.7151 -2.7403 -1.1914 N 0 0 0 0 0 0 -6.4524 -2.2613 -1.3852 N 0 0 0 0 0 0 -5.8672 -2.5972 -2.1377 H 0 0 0 0 0 0 -6.1436 -1.3093 -0.4411 C 0 0 0 0 0 0 -4.9985 -0.5664 -0.2505 N 0 0 0 0 0 0 4.3316 3.5973 -0.9413 H 0 0 0 0 0 0 3.9850 5.2030 -0.2945 H 0 0 0 0 0 0 4.6248 3.9452 0.7645 H 0 0 0 0 0 0 1.8811 2.1711 -1.1549 H 0 0 0 0 0 0 -1.3513 2.4097 1.0811 H 0 0 0 0 0 0 -2.8916 0.8120 -1.3549 H 0 0 0 0 0 0 -2.2522 -0.4451 -0.2964 H 0 0 0 0 0 0 -9.1940 -2.2862 0.2413 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 23 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 23 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 22 2 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 M END > ZINC04249683 > -36.6529 > 0.000108047 > 1 > ZINC04249683-1964 $$$$ ZINC04249683 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.8455 4.2733 0.0536 C 0 0 0 0 0 0 2.6847 3.3475 0.1634 C 0 0 0 0 0 0 1.3564 3.4766 -0.1261 C 0 0 0 0 0 0 0.8256 2.2030 0.2210 C 0 0 0 0 0 0 1.7460 1.3770 0.6787 N 0 0 0 0 0 0 2.9425 2.1025 0.6455 O 0 0 0 0 0 0 -0.5186 1.7925 0.1171 N 0 0 0 0 0 0 -1.5887 2.4757 -0.3184 C 0 0 0 0 0 0 -1.5561 3.6380 -0.7182 O 0 0 0 0 0 0 -2.9259 1.7391 -0.3071 C 0 0 0 0 0 0 -2.8463 0.0217 0.3070 S 0 0 0 0 0 0 -4.5425 -0.4956 0.1756 C 0 0 0 0 0 0 -5.4093 0.3954 -0.2947 N 0 0 0 0 0 0 -8.4691 0.6351 -0.9411 H 0 0 0 0 0 0 -6.7007 0.0496 -0.4116 C 0 0 0 0 0 0 -7.5875 0.9634 -0.8935 O 0 0 0 0 0 0 -7.0999 -1.2439 -0.0336 C 0 0 0 0 0 0 -8.2827 -2.0551 0.0319 C 0 0 0 0 0 0 -8.0188 -3.2539 0.4987 N 0 0 0 0 0 0 -6.6815 -3.2597 0.7467 N 0 0 0 0 0 0 -6.2190 -4.0777 1.1171 H 0 0 0 0 0 0 -6.0585 -2.0667 0.4450 C 0 0 0 0 0 0 -4.7534 -1.7436 0.5722 N 0 0 0 0 0 0 4.3021 4.4338 1.0301 H 0 0 0 0 0 0 4.6040 3.8607 -0.6114 H 0 0 0 0 0 0 3.5371 5.2412 -0.3410 H 0 0 0 0 0 0 0.8454 4.3415 -0.5221 H 0 0 0 0 0 0 -0.7028 0.8455 0.4138 H 0 0 0 0 0 0 -3.6237 2.3072 0.3088 H 0 0 0 0 0 0 -3.3237 1.7377 -1.3224 H 0 0 0 0 0 0 -9.2977 -1.8043 -0.2423 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 23 2 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 22 2 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 M END > ZINC04249683 > -150.622 > 8.11807e-05 > 1 > ZINC04249683-1965 $$$$ ZINC04249738 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -5.2471 10.4103 0.4811 C 0 0 0 0 0 0 -3.7341 10.4273 0.2174 C 0 0 0 0 0 0 -2.9754 11.1755 1.3215 C 0 0 0 0 0 0 -3.2239 9.0643 0.1114 N 0 0 0 0 0 0 -3.1758 8.3391 -1.0164 C 0 0 0 0 0 0 -3.5638 8.7679 -2.0994 O 0 0 0 0 0 0 -2.5924 6.9310 -0.9271 C 0 0 0 0 0 0 -2.9358 6.0805 0.6451 S 0 0 0 0 0 0 -2.1181 4.4902 0.3504 C 0 0 0 0 0 0 -2.3043 3.6706 1.4835 N 0 0 0 0 0 0 -2.8325 4.0168 2.2673 H 0 0 0 0 0 0 -1.8155 2.4218 1.5903 C 0 0 0 0 0 0 -1.9701 1.7019 2.5727 O 0 0 0 0 0 0 -1.0627 2.0098 0.3804 C 0 0 0 0 0 0 -0.3871 0.8093 0.0464 C 0 0 0 0 0 0 0.1436 0.9237 -1.1762 N 0 0 0 0 0 0 -0.1908 2.1730 -1.6087 N 0 0 0 0 0 0 0.0854 2.5237 -2.5166 H 0 0 0 0 0 0 -0.9288 2.8517 -0.6680 C 0 0 0 0 0 0 -1.4540 4.1310 -0.7204 N 0 0 0 0 0 0 -5.4894 9.8947 1.4107 H 0 0 0 0 0 0 -5.6439 11.4238 0.5495 H 0 0 0 0 0 0 -5.7804 9.9089 -0.3279 H 0 0 0 0 0 0 -3.5543 10.9515 -0.7245 H 0 0 0 0 0 0 -1.9046 11.2031 1.1156 H 0 0 0 0 0 0 -3.3168 12.2087 1.3960 H 0 0 0 0 0 0 -3.1189 10.7104 2.2974 H 0 0 0 0 0 0 -2.8940 8.6230 0.9561 H 0 0 0 0 0 0 -1.5145 6.9925 -1.0788 H 0 0 0 0 0 0 -2.9953 6.3341 -1.7464 H 0 0 0 0 0 0 -0.2669 -0.0997 0.6183 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 20 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 M END > ZINC04249738 > -31.8667 > 0.000151295 > 1 > ZINC04249738-1966 $$$$ ZINC04249738 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -4.7813 10.4088 1.4719 C 0 0 0 0 0 0 -4.0129 10.2894 0.1491 C 0 0 0 0 0 0 -2.9186 11.3605 0.0301 C 0 0 0 0 0 0 -3.4301 8.9559 0.0418 N 0 0 0 0 0 0 -3.2358 8.2848 -1.1035 C 0 0 0 0 0 0 -3.5265 8.7463 -2.2036 O 0 0 0 0 0 0 -2.6089 6.8981 -1.0000 C 0 0 0 0 0 0 -3.3495 5.8669 0.3029 S 0 0 0 0 0 0 -2.3340 4.3731 0.1590 C 0 0 0 0 0 0 -2.8020 3.4105 1.0769 N 0 0 0 0 0 0 -3.5919 3.6297 1.6609 H 0 0 0 0 0 0 -2.2638 2.1866 1.2305 C 0 0 0 0 0 0 -2.6720 1.3495 2.0314 O 0 0 0 0 0 0 -1.1115 1.9445 0.3268 C 0 0 0 0 0 0 -0.3010 0.8659 0.1619 C 0 0 0 0 0 0 0.5761 1.2751 -0.8326 N 0 0 0 0 0 0 0.3527 2.5409 -1.2880 N 0 0 0 0 0 0 1.3250 0.7083 -1.2089 H 0 0 0 0 0 0 -0.6848 2.9375 -0.5705 C 0 0 0 0 0 0 -1.3239 4.1795 -0.6438 N 0 0 0 0 0 0 -4.1248 10.2843 2.3336 H 0 0 0 0 0 0 -5.2563 11.3868 1.5584 H 0 0 0 0 0 0 -5.5706 9.6589 1.5385 H 0 0 0 0 0 0 -4.7270 10.4345 -0.6652 H 0 0 0 0 0 0 -2.4036 11.2896 -0.9291 H 0 0 0 0 0 0 -3.3433 12.3628 0.0949 H 0 0 0 0 0 0 -2.1714 11.2642 0.8183 H 0 0 0 0 0 0 -3.1725 8.4895 0.8977 H 0 0 0 0 0 0 -1.5405 7.0117 -0.8143 H 0 0 0 0 0 0 -2.7117 6.3871 -1.9583 H 0 0 0 0 0 0 -0.2758 -0.1024 0.6406 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 20 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 31 1 0 0 0 15 16 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 19 20 1 0 0 0 M END > ZINC04249738 > -45.4702 > 0.000141228 > 1 > ZINC04249738-1967 $$$$ ZINC04249738 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -5.2037 10.4890 0.9278 C 0 0 0 0 0 0 -3.9053 10.3939 0.1158 C 0 0 0 0 0 0 -2.8288 11.3478 0.6545 C 0 0 0 0 0 0 -3.4183 9.0189 0.1346 N 0 0 0 0 0 0 -2.7333 8.4196 -0.8504 C 0 0 0 0 0 0 -2.4335 8.9901 -1.8955 O 0 0 0 0 0 0 -2.3080 6.9640 -0.6544 C 0 0 0 0 0 0 -2.8335 6.2117 0.9210 S 0 0 0 0 0 0 -2.1846 4.5069 0.8598 C 0 0 0 0 0 0 -2.3575 3.6433 1.8300 N 0 0 0 0 0 0 -1.3631 4.8899 -1.0607 H 0 0 0 0 0 0 -1.8361 2.3357 1.7358 C 0 0 0 0 0 0 -1.9554 1.4703 2.6008 O 0 0 0 0 0 0 -1.0906 2.0184 0.4772 C 0 0 0 0 0 0 -0.4331 0.8548 0.0065 C 0 0 0 0 0 0 0.0839 1.1016 -1.2047 N 0 0 0 0 0 0 -0.2402 2.3950 -1.4941 N 0 0 0 0 0 0 0.0369 2.8305 -2.3631 H 0 0 0 0 0 0 -0.9594 2.9577 -0.4650 C 0 0 0 0 0 0 -1.4897 4.2214 -0.3211 N 0 0 0 0 0 0 -5.0459 10.2249 1.9741 H 0 0 0 0 0 0 -5.6065 11.5022 0.9011 H 0 0 0 0 0 0 -5.9702 9.8251 0.5259 H 0 0 0 0 0 0 -4.1342 10.6782 -0.9141 H 0 0 0 0 0 0 -1.9230 11.2996 0.0485 H 0 0 0 0 0 0 -3.1762 12.3812 0.6348 H 0 0 0 0 0 0 -2.5560 11.1083 1.6827 H 0 0 0 0 0 0 -3.6157 8.4617 0.9541 H 0 0 0 0 0 0 -1.2208 6.9267 -0.7248 H 0 0 0 0 0 0 -2.7195 6.3865 -1.4824 H 0 0 0 0 0 0 -0.3152 -0.1133 0.4718 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 20 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 20 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 19 2 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 M END > ZINC04249738 > -23.6374 > 8.47923e-05 > 1 > ZINC04249738-1968 $$$$ ZINC04249738 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -5.2286 10.2703 0.8604 C 0 0 0 0 0 0 -3.9544 10.2827 0.0056 C 0 0 0 0 0 0 -2.9315 11.3030 0.5266 C 0 0 0 0 0 0 -3.3697 8.9471 -0.0174 N 0 0 0 0 0 0 -2.6785 8.4088 -1.0320 C 0 0 0 0 0 0 -2.4546 9.0119 -2.0784 O 0 0 0 0 0 0 -2.1572 6.9860 -0.8543 C 0 0 0 0 0 0 -2.6063 6.2052 0.7320 S 0 0 0 0 0 0 -2.0301 4.5430 0.4855 C 0 0 0 0 0 0 -2.5422 3.6607 1.3341 N 0 0 0 0 0 0 -2.3688 0.5967 1.9854 H 0 0 0 0 0 0 -2.1668 2.3759 1.2472 C 0 0 0 0 0 0 -2.6942 1.4704 2.1172 O 0 0 0 0 0 0 -1.2391 2.0000 0.2602 C 0 0 0 0 0 0 -0.5568 0.8316 -0.2195 C 0 0 0 0 0 0 0.2347 1.1166 -1.2279 N 0 0 0 0 0 0 0.0945 2.4540 -1.4316 N 0 0 0 0 0 0 0.6052 2.9293 -2.1619 H 0 0 0 0 0 0 -0.7890 3.0559 -0.5597 C 0 0 0 0 0 0 -1.1510 4.3563 -0.4942 N 0 0 0 0 0 0 -5.0168 10.0002 1.8955 H 0 0 0 0 0 0 -5.7041 11.2517 0.8657 H 0 0 0 0 0 0 -5.9573 9.5584 0.4705 H 0 0 0 0 0 0 -4.2364 10.5651 -1.0115 H 0 0 0 0 0 0 -2.0453 11.3281 -0.1091 H 0 0 0 0 0 0 -3.3517 12.3090 0.5366 H 0 0 0 0 0 0 -2.6080 11.0665 1.5407 H 0 0 0 0 0 0 -3.4931 8.3543 0.7923 H 0 0 0 0 0 0 -1.0716 7.0015 -0.9528 H 0 0 0 0 0 0 -2.5458 6.3784 -1.6718 H 0 0 0 0 0 0 -0.6190 -0.1878 0.1346 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 20 2 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 19 2 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 M END > ZINC04249738 > -136.76 > 0.000142071 > 1 > ZINC04249738-1969 $$$$ ZINC04249741 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.4971 11.8735 -1.8209 C 0 0 0 0 0 0 -2.5495 11.0103 -1.4248 O 0 0 0 0 0 0 -3.0938 11.3628 -0.1612 C 0 0 0 0 0 0 -4.2003 10.3592 0.1785 C 0 0 0 0 0 0 -3.6599 9.0060 0.1938 N 0 0 0 0 0 0 -3.1738 8.3883 1.2769 C 0 0 0 0 0 0 -3.1976 8.8987 2.3935 O 0 0 0 0 0 0 -2.5394 7.0129 1.0851 C 0 0 0 0 0 0 -3.3213 6.0044 -0.2126 S 0 0 0 0 0 0 -2.3064 4.5055 -0.1283 C 0 0 0 0 0 0 -2.7878 3.5813 -1.0794 N 0 0 0 0 0 0 -3.5788 3.8239 -1.6528 H 0 0 0 0 0 0 -2.2500 2.3640 -1.2765 C 0 0 0 0 0 0 -2.6602 1.5534 -2.1023 O 0 0 0 0 0 0 -1.0973 2.1091 -0.3784 C 0 0 0 0 0 0 -0.2397 0.9904 -0.2296 C 0 0 0 0 0 0 0.6606 1.2447 0.7267 N 0 0 0 0 0 0 0.3774 2.5010 1.1757 N 0 0 0 0 0 0 0.9109 2.9464 1.9108 H 0 0 0 0 0 0 -0.6953 3.0448 0.5097 C 0 0 0 0 0 0 -1.2887 4.2851 0.6669 N 0 0 0 0 0 0 -1.1154 11.5640 -2.7940 H 0 0 0 0 0 0 -1.8425 12.9045 -1.9083 H 0 0 0 0 0 0 -0.6701 11.8404 -1.1102 H 0 0 0 0 0 0 -3.5039 12.3734 -0.1943 H 0 0 0 0 0 0 -2.3192 11.3476 0.6080 H 0 0 0 0 0 0 -4.9914 10.4114 -0.5697 H 0 0 0 0 0 0 -4.6604 10.6104 1.1362 H 0 0 0 0 0 0 -3.5587 8.5513 -0.7009 H 0 0 0 0 0 0 -2.5871 6.4708 2.0304 H 0 0 0 0 0 0 -1.4838 7.1504 0.8497 H 0 0 0 0 0 0 -0.2360 0.0462 -0.7551 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 21 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 M END > ZINC04249741 > -37.3807 > 0.000116895 > 1 > ZINC04249741-1970 $$$$ ZINC04249741 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.9476 11.4422 -2.5594 C 0 0 0 0 0 0 -2.7384 10.7065 -1.6410 O 0 0 0 0 0 0 -2.8871 11.3727 -0.3947 C 0 0 0 0 0 0 -3.7693 10.5103 0.5121 C 0 0 0 0 0 0 -3.2515 9.1515 0.5295 N 0 0 0 0 0 0 -3.4245 8.2734 1.5229 C 0 0 0 0 0 0 -4.0374 8.5508 2.5502 O 0 0 0 0 0 0 -2.8106 6.8883 1.3461 C 0 0 0 0 0 0 -3.1310 6.1619 -0.2905 S 0 0 0 0 0 0 -2.1987 4.6147 -0.1548 C 0 0 0 0 0 0 -2.3629 3.8759 -1.3444 N 0 0 0 0 0 0 -2.9391 4.2501 -2.0801 H 0 0 0 0 0 0 -1.7979 2.6763 -1.5746 C 0 0 0 0 0 0 -1.9407 2.0339 -2.6119 O 0 0 0 0 0 0 -0.9716 2.1991 -0.4376 C 0 0 0 0 0 0 -0.2441 1.0647 -0.2604 C 0 0 0 0 0 0 0.2896 1.2234 1.0108 N 0 0 0 0 0 0 -0.0666 2.3879 1.6246 N 0 0 0 0 0 0 0.8921 0.5530 1.4702 H 0 0 0 0 0 0 -0.8404 2.9741 0.7267 C 0 0 0 0 0 0 -1.4774 4.2127 0.8555 N 0 0 0 0 0 0 -1.8634 10.8902 -3.4956 H 0 0 0 0 0 0 -2.3973 12.4111 -2.7810 H 0 0 0 0 0 0 -0.9402 11.6040 -2.1734 H 0 0 0 0 0 0 -3.3406 12.3556 -0.5331 H 0 0 0 0 0 0 -1.9095 11.5231 0.0669 H 0 0 0 0 0 0 -4.7928 10.4892 0.1360 H 0 0 0 0 0 0 -3.8041 10.9357 1.5171 H 0 0 0 0 0 0 -2.7600 8.8640 -0.3053 H 0 0 0 0 0 0 -3.2038 6.2209 2.1141 H 0 0 0 0 0 0 -1.7351 6.9618 1.5092 H 0 0 0 0 0 0 -0.0713 0.2075 -0.8948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 21 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 32 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 18 20 2 0 0 0 20 21 1 0 0 0 M END > ZINC04249741 > -51.1921 > 0.000103642 > 1 > ZINC04249741-1971 $$$$ ZINC04249741 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.7685 11.8305 -2.2037 C 0 0 0 0 0 0 -2.7580 11.0316 -1.5782 O 0 0 0 0 0 0 -2.9781 11.3976 -0.2243 C 0 0 0 0 0 0 -4.0367 10.4557 0.3590 C 0 0 0 0 0 0 -3.5866 9.0727 0.2679 N 0 0 0 0 0 0 -2.8635 8.4386 1.1978 C 0 0 0 0 0 0 -2.5589 8.9613 2.2667 O 0 0 0 0 0 0 -2.3909 7.0137 0.9069 C 0 0 0 0 0 0 -2.9312 6.3304 -0.6947 S 0 0 0 0 0 0 -2.2160 4.6520 -0.7475 C 0 0 0 0 0 0 -2.3841 3.8359 -1.7589 N 0 0 0 0 0 0 -1.3532 4.9635 1.1668 H 0 0 0 0 0 0 -1.8099 2.5472 -1.7520 C 0 0 0 0 0 0 -1.9214 1.7260 -2.6600 O 0 0 0 0 0 0 -1.0155 2.1922 -0.5341 C 0 0 0 0 0 0 -0.2995 1.0323 -0.1470 C 0 0 0 0 0 0 0.2435 1.2334 1.0612 N 0 0 0 0 0 0 -0.1219 2.4950 1.4308 N 0 0 0 0 0 0 0.1637 2.8936 2.3146 H 0 0 0 0 0 0 -0.8928 3.0834 0.4548 C 0 0 0 0 0 0 -1.4756 4.3306 0.3960 N 0 0 0 0 0 0 -1.6398 11.5115 -3.2381 H 0 0 0 0 0 0 -2.0553 12.8829 -2.2100 H 0 0 0 0 0 0 -0.8056 11.7328 -1.7003 H 0 0 0 0 0 0 -3.3243 12.4306 -0.1645 H 0 0 0 0 0 0 -2.0512 11.3282 0.3480 H 0 0 0 0 0 0 -4.9699 10.5569 -0.1955 H 0 0 0 0 0 0 -4.2573 10.7261 1.3935 H 0 0 0 0 0 0 -3.7444 8.5985 -0.6105 H 0 0 0 0 0 0 -2.7570 6.3748 1.7107 H 0 0 0 0 0 0 -1.3016 7.0148 0.9464 H 0 0 0 0 0 0 -0.1581 0.0965 -0.6686 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 21 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 21 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 2 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 M END > ZINC04249741 > -28.6609 > 0.000111475 > 1 > ZINC04249741-1972 $$$$ ZINC04249741 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.7931 11.8513 -2.2059 C 0 0 0 0 0 0 -2.7718 10.9942 -1.6442 O 0 0 0 0 0 0 -3.0779 11.3258 -0.2982 C 0 0 0 0 0 0 -4.0988 10.3112 0.2282 C 0 0 0 0 0 0 -3.5433 8.9651 0.1925 N 0 0 0 0 0 0 -2.8093 8.4091 1.1625 C 0 0 0 0 0 0 -2.5767 8.9830 2.2238 O 0 0 0 0 0 0 -2.2405 7.0151 0.9150 C 0 0 0 0 0 0 -2.7634 6.2470 -0.6542 S 0 0 0 0 0 0 -2.0940 4.6101 -0.4882 C 0 0 0 0 0 0 -2.6270 3.7193 -1.3150 N 0 0 0 0 0 0 -2.3596 0.6800 -2.0449 H 0 0 0 0 0 0 -2.1867 2.4528 -1.2845 C 0 0 0 0 0 0 -2.7355 1.5388 -2.1320 O 0 0 0 0 0 0 -1.1703 2.1040 -0.3781 C 0 0 0 0 0 0 -0.3999 0.9613 0.0237 C 0 0 0 0 0 0 0.4515 1.2657 0.9761 N 0 0 0 0 0 0 0.2647 2.5908 1.2187 N 0 0 0 0 0 0 0.8063 3.0770 1.9190 H 0 0 0 0 0 0 -0.7094 3.1653 0.4286 C 0 0 0 0 0 0 -1.1355 4.4477 0.4190 N 0 0 0 0 0 0 -1.5980 11.5581 -3.2374 H 0 0 0 0 0 0 -2.1306 12.8886 -2.2092 H 0 0 0 0 0 0 -0.8528 11.7903 -1.6562 H 0 0 0 0 0 0 -3.4936 12.3333 -0.2465 H 0 0 0 0 0 0 -2.1765 11.3116 0.3175 H 0 0 0 0 0 0 -4.9997 10.3361 -0.3850 H 0 0 0 0 0 0 -4.4038 10.5730 1.2432 H 0 0 0 0 0 0 -3.6389 8.4407 -0.6665 H 0 0 0 0 0 0 -2.5436 6.3730 1.7422 H 0 0 0 0 0 0 -1.1526 7.0787 0.9386 H 0 0 0 0 0 0 -0.4412 -0.0532 -0.3470 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 21 2 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 2 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 M END > ZINC04249741 > -141.526 > 0.000158507 > 1 > ZINC04249741-1973 $$$$ ZINC04249859 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 0.7377 4.1029 0.9047 C 0 0 0 0 0 0 1.6748 3.0019 0.4402 C 0 0 0 0 0 0 3.0279 3.1036 0.4796 C 0 0 0 0 0 0 3.9314 2.0384 0.0302 C 0 0 0 0 0 0 5.1549 2.1169 0.0602 O 0 0 0 0 0 0 3.3225 0.9334 -0.4321 N 0 0 0 0 0 0 3.8913 0.1672 -0.7551 H 0 0 0 0 0 0 1.9250 0.7841 -0.4913 C 0 0 0 0 0 0 1.1463 1.7880 -0.0680 N 0 0 0 0 0 0 -0.0807 1.2482 -0.2916 C 0 0 0 0 0 0 -0.0236 0.0105 -0.8112 N 0 0 0 0 0 0 1.3125 -0.3005 -0.9450 N 0 0 0 0 0 0 -1.6021 2.0760 0.0597 S 0 0 0 0 0 0 -2.7813 0.7872 -0.4784 C 0 0 0 0 0 0 -4.2506 1.1732 -0.3128 C 0 0 0 0 0 0 -5.1424 0.4000 -0.6351 O 0 0 0 0 0 0 -4.5351 2.3693 0.1900 N 0 0 0 0 0 0 1.2983 4.9659 1.2655 H 0 0 0 0 0 0 0.1030 4.4425 0.0857 H 0 0 0 0 0 0 0.1070 3.7551 1.7233 H 0 0 0 0 0 0 3.4794 4.0090 0.8585 H 0 0 0 0 0 0 -2.6073 0.5516 -1.5291 H 0 0 0 0 0 0 -2.6033 -0.1274 0.0886 H 0 0 0 0 0 0 -3.7742 2.9808 0.4448 H 0 0 0 0 0 0 -5.5010 2.6303 0.3020 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 23 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 M END > ZINC04249859 > -45.056 > 0.000105671 > 1 > ZINC04249859-1974 $$$$ ZINC04250371 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.4806 1.0772 0.4113 C 0 0 0 0 0 0 -0.5547 1.6724 1.3593 C 0 0 0 0 0 0 -0.6651 3.0227 1.5383 C 0 0 0 0 0 0 -1.6569 3.4757 2.4482 N 0 0 0 0 0 0 -2.4746 2.6422 3.0986 C 0 0 0 0 0 0 -2.3511 1.2639 2.8819 N 0 0 0 0 0 0 -2.9786 0.6518 3.3779 H 0 0 0 0 0 0 -1.4461 0.7184 2.0560 C 0 0 0 0 0 0 -1.4083 -0.5019 1.9232 O 0 0 0 0 0 0 -3.3612 3.1831 3.9214 N 0 0 0 0 0 0 -3.1072 4.5316 3.8157 N 0 0 0 0 0 0 -2.0954 4.6655 2.9424 C 0 0 0 0 0 0 -1.4155 6.2385 2.5069 S 0 0 0 0 0 0 -2.4946 7.3272 3.5030 C 0 0 0 0 0 0 -2.1867 8.8170 3.3586 C 0 0 0 0 0 0 -2.8458 9.6546 3.9595 O 0 0 0 0 0 0 -1.1856 9.1797 2.5646 N 0 0 0 0 0 0 0.1912 4.0637 0.8260 C 0 0 0 0 0 0 0.5872 -0.0021 0.5278 H 0 0 0 0 0 0 1.4653 1.5076 0.5923 H 0 0 0 0 0 0 0.1980 1.2712 -0.6234 H 0 0 0 0 0 0 -3.5352 7.1654 3.2189 H 0 0 0 0 0 0 -2.4052 7.0617 4.5572 H 0 0 0 0 0 0 -0.6642 8.4620 2.0840 H 0 0 0 0 0 0 -0.9771 10.1596 2.4650 H 0 0 0 0 0 0 0.8632 3.6297 0.0876 H 0 0 0 0 0 0 -0.4388 4.7720 0.2881 H 0 0 0 0 0 0 0.8054 4.6090 1.5429 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 10 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 23 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC04250371 > -45.1923 > 0.000134976 > 1 > ZINC04250371-1975 $$$$ ZINC04268733 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.8057 5.1495 -7.1452 C 0 0 0 0 0 0 1.8120 4.7745 -6.1426 N 0 0 0 0 0 0 2.7786 3.7052 -6.3770 C 0 0 0 0 0 0 1.3693 4.7817 -4.8575 N 0 0 0 0 0 0 1.0585 5.9071 -4.3135 C 0 0 0 0 0 0 0.5695 6.0010 -2.9618 C 0 0 0 0 0 0 0.1926 7.0812 -2.2136 C 0 0 0 0 0 0 -0.2058 6.5706 -0.9458 C 0 0 0 0 0 0 -0.0456 5.2120 -1.0038 C 0 0 0 0 0 0 0.4284 4.8570 -2.2341 O 0 0 0 0 0 0 -0.2796 4.0957 -0.0216 C 0 0 2 0 0 0 1.0548 3.3392 0.2404 C 0 0 0 0 0 0 1.9071 3.8223 0.9871 O 0 0 0 0 0 0 1.2772 2.1500 -0.3335 N 0 0 0 0 0 0 0.3835 1.4388 -1.0356 C 0 0 0 0 0 0 0.6856 0.3661 -1.5405 O 0 0 0 0 0 0 -0.8685 1.9120 -1.1133 N 0 0 0 0 0 0 -1.2972 3.0785 -0.6146 C 0 0 0 0 0 0 -2.5023 3.3339 -0.6164 O 0 0 0 0 0 0 -0.7828 4.5955 1.2103 O 0 0 0 0 0 0 0.7258 6.2346 -7.2136 H 0 0 0 0 0 0 1.0921 4.7646 -8.1243 H 0 0 0 0 0 0 -0.1686 4.7340 -6.8837 H 0 0 0 0 0 0 3.5808 3.7531 -5.6394 H 0 0 0 0 0 0 2.2880 2.7339 -6.3042 H 0 0 0 0 0 0 3.2150 3.8069 -7.3708 H 0 0 0 0 0 0 1.1597 6.8437 -4.8637 H 0 0 0 0 0 0 0.2021 8.1117 -2.5373 H 0 0 0 0 0 0 -0.5673 7.1190 -0.0872 H 0 0 0 0 0 0 2.1922 1.7474 -0.2099 H 0 0 0 0 0 0 -1.5530 1.3321 -1.5712 H 0 0 0 0 0 0 -0.9082 3.8566 1.7829 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 20 32 1 0 0 0 M END > ZINC04268733 > -15.999 > 0.000153929 > 1 > 11_ANS_9_12_18_20 > 11_ANS_9_12_18_20 > ZINC04268733-1976 $$$$ ZINC04281098 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -3.5989 -2.0421 0.4899 C 0 0 0 0 0 0 -2.3107 -2.8022 0.2055 C 0 0 0 0 0 0 -2.2984 -4.1970 0.4150 C 0 0 0 0 0 0 -1.1395 -4.9718 0.1806 C 0 0 0 0 0 0 0.0415 -4.3208 -0.2658 C 0 0 0 0 0 0 0.0293 -2.9258 -0.4750 C 0 0 0 0 0 0 -1.1298 -2.1513 -0.2414 C 0 0 0 0 0 0 -1.0795 -0.6679 -0.4976 C 0 0 0 0 0 0 -1.9835 -0.0727 -1.0842 O 0 0 0 0 0 0 0.0002 -0.0438 -0.0084 N 0 0 0 0 0 0 0.1588 1.3337 -0.1575 N 0 0 0 0 0 0 1.3304 -5.0803 -0.5484 C 0 0 0 0 0 0 -1.1907 -6.4554 0.4362 C 0 0 0 0 0 0 -0.2843 -7.0530 1.0166 O 0 0 0 0 0 0 -2.2741 -7.0773 -0.0476 N 0 0 0 0 0 0 -2.4440 -8.4512 0.1194 N 0 0 0 0 0 0 -4.0376 -1.6776 -0.4397 H 0 0 0 0 0 0 -4.3389 -2.6728 0.9827 H 0 0 0 0 0 0 -3.4118 -1.1870 1.1402 H 0 0 0 0 0 0 -3.1948 -4.6792 0.7788 H 0 0 0 0 0 0 0.9261 -2.4434 -0.8372 H 0 0 0 0 0 0 0.6885 -0.5660 0.5141 H 0 0 0 0 0 0 0.6042 1.5186 -1.0546 H 0 0 0 0 0 0 -0.7733 1.7473 -0.2030 H 0 0 0 0 0 0 1.7681 -5.4439 0.3821 H 0 0 0 0 0 0 1.1448 -5.9359 -1.1983 H 0 0 0 0 0 0 2.0708 -4.4494 -1.0404 H 0 0 0 0 0 0 -2.9770 -6.5497 -0.5446 H 0 0 0 0 0 0 -2.0222 -8.9342 -0.6718 H 0 0 0 0 0 0 -1.9155 -8.7273 0.9482 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 M END > ZINC04281098 > 27.1877 > 7.23918e-05 > 1 > ZINC04281098-1977 $$$$ ZINC04285384 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 2.8375 3.2609 -0.3855 C 0 0 0 0 0 0 1.4130 2.7914 -0.1745 C 0 0 0 0 0 0 1.0961 1.4220 -0.2722 C 0 0 0 0 0 0 -0.2283 0.9870 -0.0750 C 0 0 0 0 0 0 -1.2521 1.9159 0.2141 C 0 0 0 0 0 0 -0.9258 3.2875 0.3216 C 0 0 0 0 0 0 0.3985 3.7223 0.1246 C 0 0 0 0 0 0 -2.6874 1.4230 0.3859 C 0 0 1 0 0 0 -2.6801 0.5111 0.9857 H 0 0 0 0 0 0 -3.6303 2.3828 0.9620 N 0 0 2 0 0 0 -4.0955 2.0586 2.1905 N 0 0 0 0 0 0 -5.3676 1.8352 2.1728 C 0 0 0 0 0 0 -6.1613 1.7289 1.0458 N 0 0 0 0 0 0 -6.0361 1.6469 3.3463 N 0 0 0 0 0 0 -3.3301 0.9911 -1.2984 P 0 0 1 0 0 0 -2.7893 -0.2503 -1.6920 H 0 0 0 0 0 0 -4.8151 1.1409 -1.3494 O 0 0 0 0 0 0 -2.5169 2.0196 -2.2426 O 0 0 0 0 0 0 3.0017 3.5066 -1.4349 H 0 0 0 0 0 0 3.0468 4.1486 0.2122 H 0 0 0 0 0 0 3.5502 2.4877 -0.0973 H 0 0 0 0 0 0 1.8687 0.6996 -0.4942 H 0 0 0 0 0 0 -0.4508 -0.0683 -0.1462 H 0 0 0 0 0 0 -1.6872 4.0178 0.5591 H 0 0 0 0 0 0 0.6309 4.7744 0.2104 H 0 0 0 0 0 0 -4.4067 2.5339 0.3161 H 0 0 0 0 0 0 -5.7912 1.5294 0.1101 H 0 0 0 0 0 0 -7.1560 1.5773 1.0607 H 0 0 0 0 0 0 -5.5504 1.7148 4.2288 H 0 0 0 0 0 0 -7.0246 1.4907 3.4496 H 0 0 0 0 0 0 -1.7642 2.3643 -1.7805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 15 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 31 1 0 0 0 M END > ZINC04285384 > 8_S_15_10_5_9 > 15_S_18_17_8_16 > -59.8225 > 0.000102466 > 1 > 8_S_15_10_5_9 > 10_R_11_8_26 > 15_S_18_17_8_16 > 8_S_15_10_5_9 > 10_R_11_8_26 > 15_S_18_17_8_16 > ZINC04285384-1978 $$$$ ZINC04293820 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -2.7836 4.0597 -0.9118 C 0 0 0 0 0 0 -1.5009 4.0594 -1.1189 N 0 0 0 0 0 0 -0.7029 3.1388 -0.4188 C 0 0 0 0 0 0 -1.2696 2.2179 0.4856 C 0 0 0 0 0 0 -2.7426 2.1847 0.7350 C 0 0 0 0 0 0 -3.2845 1.3836 1.5030 O 0 0 0 0 0 0 -3.4667 3.1546 0.0028 N 0 0 0 0 0 0 -4.9737 3.2568 0.1498 C 0 0 2 0 0 0 -5.3151 3.9050 -0.6589 H 0 0 0 0 0 0 -5.4446 3.7848 1.5245 C 0 0 1 0 0 0 -6.0860 4.6507 1.3507 H 0 0 0 0 0 0 -6.2635 2.6269 2.0856 C 0 0 1 0 0 0 -7.1475 2.9794 2.6197 H 0 0 0 0 0 0 -6.6531 1.8371 0.8246 C 0 0 1 0 0 0 -7.5126 2.3321 0.3675 H 0 0 0 0 0 0 -5.5350 1.9949 -0.0446 O 0 0 0 0 0 0 -6.9588 0.3471 1.0368 C 0 0 0 0 0 0 -7.5330 -0.1637 -0.1491 O 0 0 0 0 0 0 -5.4710 1.8740 2.9955 O 0 0 0 0 0 0 -4.4143 4.1270 2.4291 O 0 0 0 0 0 0 -0.2775 1.4771 0.9885 N 0 3 0 0 0 0 -0.3801 0.5231 1.8439 O 0 5 0 0 0 0 0.9153 1.9076 0.4230 O 0 0 0 0 0 0 0.6249 2.9722 -0.4767 N 0 0 0 0 0 0 -3.4433 4.7611 -1.4247 H 0 0 0 0 0 0 -6.0585 -0.2121 1.2969 H 0 0 0 0 0 0 -7.6697 0.2183 1.8541 H 0 0 0 0 0 0 -6.8825 -0.0936 -0.8334 H 0 0 0 0 0 0 -4.7272 1.5056 2.5085 H 0 0 0 0 0 0 -4.4684 3.4511 3.1051 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 24 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 21 2 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 M CHG 2 21 1 22 -1 M END > ZINC04293820 > 8_S_16_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > 36.8691 > 6.9348e-05 > 1 > 8_S_16_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > 8_S_16_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > ZINC04293820-1979 $$$$ ZINC04295833 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -0.1204 6.0685 -1.6131 C 0 0 0 0 0 0 0.5618 4.9783 -0.9421 N 0 0 0 0 0 0 0.0651 3.6826 -0.8131 C 0 0 0 0 0 0 0.7400 2.6442 -0.2314 C 0 0 0 0 0 0 2.1072 2.9045 0.2605 C 0 0 0 0 0 0 2.9393 2.0453 0.5480 O 0 0 0 0 0 0 2.5123 4.2582 0.2567 N 0 0 0 0 0 0 1.7847 5.3112 -0.3222 C 0 0 0 0 0 0 2.2086 6.4709 -0.3228 O 0 0 0 0 0 0 3.8004 4.5599 0.8528 C 0 0 0 0 0 0 0.0019 1.3446 -0.0333 C 0 0 0 0 0 0 0.1271 0.3323 0.7277 N 0 0 0 0 0 0 1.0151 0.1761 1.8779 C 0 0 1 0 0 0 2.0496 0.1384 1.5483 H 0 0 0 0 0 0 0.7765 1.2667 2.9694 C 0 0 0 0 0 0 2.0092 1.5618 3.8321 C 0 0 0 0 0 0 2.3353 2.7203 4.0824 O 0 0 0 0 0 0 2.6847 0.5337 4.3237 N 0 0 0 0 0 0 0.7790 -1.2093 2.5225 C 0 0 0 0 0 0 -0.3422 -1.7504 2.4066 O 0 0 0 0 0 0 -1.2139 3.6198 -1.2439 O 0 0 0 0 0 0 -0.6628 6.6226 -0.8462 H 0 0 0 0 0 0 0.6149 6.6948 -2.1217 H 0 0 0 0 0 0 -0.7934 5.6645 -2.3682 H 0 0 0 0 0 0 3.9178 3.9455 1.7489 H 0 0 0 0 0 0 4.5591 4.3261 0.1055 H 0 0 0 0 0 0 3.8446 5.6060 1.1562 H 0 0 0 0 0 0 -0.8738 1.2922 -0.6821 H 0 0 0 0 0 0 0.4556 2.2122 2.5400 H 0 0 0 0 0 0 -0.0381 0.9658 3.6305 H 0 0 0 0 0 0 2.3783 -0.4128 4.0056 H 0 0 0 0 0 0 3.5068 0.6599 4.8791 H 0 0 0 0 0 0 -1.5580 2.7615 -1.0470 H 0 0 0 0 0 0 1.7214 -1.6588 3.2161 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 21 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC04295833 > 13_S_12_19_15_14 > -13.1458 > 0.000103969 > 1 > 13_S_12_19_15_14 > 13_S_12_19_15_14 > ZINC04295833-1980 $$$$ ZINC04297077 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.8743 0.7994 5.2362 C 0 0 0 0 0 0 -1.0532 1.2461 3.8143 C 0 0 0 0 0 0 -0.0963 1.6337 2.8411 C 0 0 0 0 0 0 -0.7918 1.9218 1.7066 C 0 0 0 0 0 0 -2.1163 1.7466 1.9652 O 0 0 0 0 0 0 -2.2719 1.3233 3.2964 N 0 0 0 0 0 0 -0.4173 2.3719 0.3361 C 0 0 0 0 0 0 1.6960 1.7203 3.0413 S 0 0 0 0 0 0 1.9991 1.5081 4.4634 O 0 0 0 0 0 0 2.2830 0.9070 1.9686 O 0 0 0 0 0 0 2.1151 3.3526 2.6750 N 0 0 0 0 0 0 1.5873 4.5056 3.1268 C 0 0 0 0 0 0 0.7560 4.5534 4.2704 C 0 0 0 0 0 0 0.2110 5.7763 4.7114 C 0 0 0 0 0 0 0.4957 6.9669 4.0148 C 0 0 0 0 0 0 1.3288 6.9182 2.8816 C 0 0 0 0 0 0 1.8783 5.7013 2.4389 C 0 0 0 0 0 0 1.7232 8.4082 1.9807 S 0 0 0 0 0 0 1.4774 8.1881 0.5503 O 0 0 0 0 0 0 1.1518 9.5584 2.6923 O 0 0 0 0 0 0 3.4067 8.5217 2.1738 N 0 0 0 0 0 0 -0.4763 1.6048 5.8525 H 0 0 0 0 0 0 -1.8183 0.4787 5.6775 H 0 0 0 0 0 0 -0.1804 -0.0389 5.2961 H 0 0 0 0 0 0 0.4110 1.7792 -0.0523 H 0 0 0 0 0 0 -0.1144 3.4187 0.3444 H 0 0 0 0 0 0 -1.2573 2.2678 -0.3510 H 0 0 0 0 0 0 2.8250 3.4193 1.9631 H 0 0 0 0 0 0 0.5308 3.6579 4.8305 H 0 0 0 0 0 0 -0.4247 5.7999 5.5850 H 0 0 0 0 0 0 0.0818 7.9105 4.3415 H 0 0 0 0 0 0 2.5118 5.7119 1.5635 H 0 0 0 0 0 0 3.6036 8.8425 3.1193 H 0 0 0 0 0 0 3.7558 9.1939 1.4937 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC04297077 > -53.3734 > 7.95524e-05 > 1 > ZINC04297077-1981 $$$$ ZINC04306233 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 3.0071 -1.0850 5.1406 C 0 0 0 0 0 0 2.3522 -0.6493 3.9188 N 0 0 0 0 0 0 1.2540 0.1637 3.8287 C 0 0 0 0 0 0 0.7070 0.5888 4.9572 N 0 0 0 0 0 0 -0.3691 1.3805 4.8442 C 0 0 0 0 0 0 -0.9121 1.7583 3.5918 C 0 0 0 0 0 0 -0.2210 1.2377 2.4678 C 0 0 0 0 0 0 0.8554 0.4337 2.6018 N 0 0 0 0 0 0 -0.5984 1.4701 1.1943 N 0 0 0 0 0 0 0.1550 1.1737 -0.0097 C 0 0 0 0 0 0 -0.6756 1.5692 -1.2322 C 0 0 0 0 0 0 -1.0818 2.9160 -1.0667 O 0 0 0 0 0 0 -2.1083 2.6210 3.4675 N 0 3 0 0 0 0 -3.0005 2.5051 4.3038 O 0 0 0 0 0 0 -2.1658 3.4158 2.5341 O 0 5 0 0 0 0 -0.8481 1.7740 6.0337 N 0 0 0 0 0 0 2.3111 -1.6516 5.7602 H 0 0 0 0 0 0 3.8666 -1.7157 4.9149 H 0 0 0 0 0 0 3.3481 -0.2222 5.7140 H 0 0 0 0 0 0 2.7314 -0.9375 3.0311 H 0 0 0 0 0 0 -1.2374 2.2481 1.0414 H 0 0 0 0 0 0 0.4071 0.1127 -0.0427 H 0 0 0 0 0 0 1.0938 1.7291 0.0128 H 0 0 0 0 0 0 -0.0892 1.4617 -2.1461 H 0 0 0 0 0 0 -1.5540 0.9286 -1.3281 H 0 0 0 0 0 0 -1.5912 3.1786 -1.8192 H 0 0 0 0 0 0 -1.7920 2.1351 6.0866 H 0 0 0 0 0 0 -0.4966 1.3019 6.8519 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC04306233 > -90.0087 > 6.94607e-05 > 1 > ZINC04306233-1982 $$$$ ZINC04306234 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 2.6528 -2.8904 4.8713 C 0 0 0 0 0 0 3.1200 -3.6074 6.1394 C 0 0 0 0 0 0 3.8734 -4.7416 5.7485 O 0 0 0 0 0 0 1.9771 -3.8405 4.0076 N 0 0 0 0 0 0 1.3956 -3.5835 2.8183 C 0 0 0 0 0 0 0.9611 -4.5990 1.9286 C 0 0 0 0 0 0 0.3568 -4.1214 0.7400 C 0 0 0 0 0 0 0.2017 -2.8152 0.4800 N 0 0 0 0 0 0 0.6448 -1.9684 1.3981 C 0 0 0 0 0 0 1.2218 -2.2738 2.5438 N 0 0 0 0 0 0 0.4898 -0.6330 1.1553 N 0 0 0 0 0 0 0.2014 -0.0137 -0.1220 C 0 0 0 0 0 0 -0.0435 1.4826 0.0804 C 0 0 0 0 0 0 1.0800 2.0328 0.7451 O 0 0 0 0 0 0 -0.1065 -4.9026 -0.2472 N 0 0 0 0 0 0 1.1189 -6.0412 2.2205 N 0 3 0 0 0 0 2.1208 -6.4135 2.8238 O 0 0 0 0 0 0 0.2370 -6.8115 1.8489 O 0 5 0 0 0 0 3.5025 -2.4649 4.3351 H 0 0 0 0 0 0 1.9821 -2.0665 5.1200 H 0 0 0 0 0 0 3.7298 -2.9427 6.7534 H 0 0 0 0 0 0 2.2671 -3.9221 6.7432 H 0 0 0 0 0 0 4.1792 -5.1894 6.5234 H 0 0 0 0 0 0 2.3416 -4.7811 4.1456 H 0 0 0 0 0 0 0.9595 -0.0204 1.8073 H 0 0 0 0 0 0 -0.6712 -0.4879 -0.5735 H 0 0 0 0 0 0 1.0439 -0.1811 -0.7943 H 0 0 0 0 0 0 -0.1872 1.9778 -0.8812 H 0 0 0 0 0 0 -0.9439 1.6520 0.6734 H 0 0 0 0 0 0 0.9538 2.9658 0.8364 H 0 0 0 0 0 0 -0.6781 -4.4643 -0.9520 H 0 0 0 0 0 0 -0.2936 -5.8776 -0.0509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC04306234 > -98.8177 > 5.17447e-05 > 1 > ZINC04306234-1983 $$$$ ZINC04306241 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.6147 1.3851 -0.7435 C 0 0 0 0 0 0 -0.1003 1.2440 -0.5035 C 0 0 0 0 0 0 0.2748 2.0023 0.6459 O 0 0 0 0 0 0 -0.0483 3.3864 0.5166 C 0 0 0 0 0 0 -1.5625 3.5423 0.2858 C 0 0 0 0 0 0 -1.9565 2.7976 -0.9101 N 0 0 0 0 0 0 -2.1309 3.3956 -2.1529 C 0 0 0 0 0 0 -2.2384 2.5929 -3.2045 N 0 0 0 0 0 0 -2.3996 3.1652 -4.4046 C 0 0 0 0 0 0 -2.4539 4.5676 -4.5820 C 0 0 0 0 0 0 -2.3304 5.3152 -3.3853 C 0 0 0 0 0 0 -2.1591 4.7195 -2.1899 N 0 0 0 0 0 0 -2.3345 6.6632 -3.3499 N 0 0 0 0 0 0 -2.4450 7.5051 -2.1733 C 0 0 0 0 0 0 -2.3845 8.9734 -2.5990 C 0 0 0 0 0 0 -3.3552 9.1739 -3.6111 O 0 0 0 0 0 0 -2.6190 5.2010 -5.9098 N 0 3 0 0 0 0 -2.0912 4.6655 -6.8811 O 0 0 0 0 0 0 -3.2735 6.2359 -5.9901 O 0 5 0 0 0 0 -2.5138 2.2670 -5.3948 N 0 0 0 0 0 0 -1.9174 0.7844 -1.6013 H 0 0 0 0 0 0 -2.1640 0.9850 0.1091 H 0 0 0 0 0 0 0.1593 0.1983 -0.3380 H 0 0 0 0 0 0 0.4643 1.5789 -1.3753 H 0 0 0 0 0 0 0.5179 3.8301 -0.3042 H 0 0 0 0 0 0 0.2497 3.9062 1.4273 H 0 0 0 0 0 0 -1.8263 4.5980 0.2190 H 0 0 0 0 0 0 -2.1103 3.1522 1.1439 H 0 0 0 0 0 0 -2.6986 7.1417 -4.1722 H 0 0 0 0 0 0 -3.3890 7.2901 -1.6701 H 0 0 0 0 0 0 -1.6435 7.2745 -1.4698 H 0 0 0 0 0 0 -2.5841 9.6284 -1.7494 H 0 0 0 0 0 0 -1.3946 9.2257 -2.9832 H 0 0 0 0 0 0 -3.3411 10.0821 -3.8755 H 0 0 0 0 0 0 -2.3935 2.5670 -6.3542 H 0 0 0 0 0 0 -2.3054 1.3024 -5.1896 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC04306241 > -76.924 > 7.37353e-05 > 1 > ZINC04306241-1984 $$$$ ZINC04306526 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 0.1626 -2.5119 0.7645 C 0 0 0 0 0 0 0.2128 -3.8852 1.0363 C 0 0 0 0 0 0 0.8333 -4.3802 2.2008 C 0 0 0 0 0 0 1.4401 -3.4638 3.1145 C 0 0 0 0 0 0 1.3685 -2.0562 2.8451 C 0 0 0 0 0 0 0.7288 -1.5830 1.6589 C 0 0 0 0 0 0 0.6469 -0.2639 1.3616 N 0 0 0 0 0 0 0.1922 0.3771 0.1404 C 0 0 0 0 0 0 0.2001 1.8963 0.3424 C 0 0 0 0 0 0 1.4838 2.2742 0.8079 O 0 0 0 0 0 0 1.9249 -1.0806 3.7910 C 0 0 0 0 0 0 2.3654 -0.3061 4.5340 N 0 0 0 0 0 0 2.0900 -3.9477 4.2061 N 0 0 0 0 0 0 3.5112 -3.7564 4.4508 C 0 0 0 0 0 0 4.0794 -5.0118 5.1179 C 0 0 0 0 0 0 3.7538 -6.1172 4.2957 O 0 0 0 0 0 0 0.8223 -5.8477 2.4053 N 0 3 0 0 0 0 0.9213 -6.5618 1.4111 O 0 0 0 0 0 0 0.6552 -6.2846 3.5407 O 0 5 0 0 0 0 -0.3256 -2.1877 -0.1422 H 0 0 0 0 0 0 -0.2381 -4.5759 0.3385 H 0 0 0 0 0 0 1.2206 0.3904 1.8913 H 0 0 0 0 0 0 -0.8132 0.0418 -0.1180 H 0 0 0 0 0 0 0.8552 0.1011 -0.6813 H 0 0 0 0 0 0 -0.0278 2.4104 -0.5926 H 0 0 0 0 0 0 -0.5557 2.1924 1.0721 H 0 0 0 0 0 0 1.4954 3.2091 0.9517 H 0 0 0 0 0 0 1.9122 -4.9426 4.3548 H 0 0 0 0 0 0 4.0317 -3.5615 3.5113 H 0 0 0 0 0 0 3.6706 -2.8916 5.0968 H 0 0 0 0 0 0 5.1616 -4.9318 5.2320 H 0 0 0 0 0 0 3.6530 -5.1506 6.1131 H 0 0 0 0 0 0 4.0702 -6.9096 4.7050 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 11 12 3 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC04306526 > 68.9795 > 6.58237e-05 > 1 > ZINC04306526-1985 $$$$ ZINC04307354 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -6.6612 2.5820 -1.3287 C 0 0 0 0 0 0 -5.3549 3.1237 -0.7146 C 0 0 2 0 0 0 -4.1536 2.2388 -1.0553 C 0 0 0 0 0 0 -3.8257 1.9178 -2.1991 O 0 0 0 0 0 0 -3.5759 1.8440 0.0798 N 0 0 0 0 0 0 -4.3010 2.2095 1.1420 C 0 0 0 0 0 0 -4.0825 1.9164 2.3137 O 0 0 0 0 0 0 -5.3552 2.9113 0.7215 N 0 0 0 0 0 0 -2.4269 0.9426 0.1468 C 0 0 0 0 0 0 -1.1285 1.7445 0.2615 C 0 0 0 0 0 0 -1.1288 2.9697 0.3109 O 0 0 0 0 0 0 0.0101 1.0672 0.3064 N 0 0 0 0 0 0 -5.0808 4.5828 -1.1210 C 0 0 0 0 0 0 -4.9897 4.9273 -2.4895 C 0 0 0 0 0 0 -4.7421 6.2559 -2.8858 C 0 0 0 0 0 0 -4.5811 7.2775 -1.9234 C 0 0 0 0 0 0 -4.6736 6.9367 -0.5552 C 0 0 0 0 0 0 -4.9211 5.6081 -0.1571 C 0 0 0 0 0 0 -4.3218 8.6717 -2.3384 N 0 3 0 0 0 0 -4.1987 9.5235 -1.4636 O 0 0 0 0 0 0 -4.2483 8.9151 -3.5389 O 0 5 0 0 0 0 -6.8419 1.5461 -1.0386 H 0 0 0 0 0 0 -7.5202 3.1720 -1.0094 H 0 0 0 0 0 0 -6.6327 2.6063 -2.4185 H 0 0 0 0 0 0 -6.0457 3.2934 1.3454 H 0 0 0 0 0 0 -2.3830 0.3091 -0.7407 H 0 0 0 0 0 0 -2.5143 0.2745 1.0052 H 0 0 0 0 0 0 0.0219 0.0617 0.2652 H 0 0 0 0 0 0 0.8614 1.6014 0.3813 H 0 0 0 0 0 0 -5.0948 4.1666 -3.2506 H 0 0 0 0 0 0 -4.6705 6.4898 -3.9385 H 0 0 0 0 0 0 -4.5492 7.7005 0.1992 H 0 0 0 0 0 0 -4.9750 5.3974 0.9007 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC04307354 > 2_S_8_3_13_1 > -50.9186 > 7.16285e-05 > 1 > 2_S_8_3_13_1 > 2_S_8_3_13_1 > ZINC04307354-1986 $$$$ ZINC04317926 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.2701 -0.7812 0.1705 C 0 0 0 0 0 0 -0.0125 -0.0343 0.1271 N 0 0 0 0 0 0 -0.0434 1.3842 0.0427 C 0 0 0 0 0 0 1.1319 2.0571 0.0085 C 0 0 0 0 0 0 2.4246 1.3776 0.0312 C 0 0 0 0 0 0 3.4992 1.9765 -0.0269 O 0 0 0 0 0 0 2.3254 0.0380 0.1157 N 0 0 0 0 0 0 3.1865 -0.4810 0.1352 H 0 0 0 0 0 0 1.1847 -0.6997 0.1642 C 0 0 0 0 0 0 1.2598 -1.9244 0.2414 O 0 0 0 0 0 0 0.8367 3.4162 -0.0728 N 0 0 0 0 0 0 -0.5147 3.4463 -0.1012 C 0 0 0 0 0 0 -1.1189 2.2644 -0.0196 N 0 0 0 0 0 0 -1.2023 4.6366 -0.2001 N 0 0 0 0 0 0 1.7612 4.5443 -0.1194 C 0 0 0 0 0 0 2.1714 4.9280 -1.5552 C 0 0 1 0 0 0 1.2873 5.2741 -2.0933 H 0 0 0 0 0 0 3.2405 6.0350 -1.5619 C 0 0 0 0 0 0 3.1923 6.7140 -2.8046 O 0 0 0 0 0 0 4.2027 7.6961 -2.9387 C 0 0 0 0 0 0 4.0666 8.3965 -4.2714 C 0 0 0 0 0 0 3.8698 9.7152 -4.4249 C 0 0 0 0 0 0 2.6869 3.7911 -2.2251 O 0 0 0 0 0 0 -1.3414 -1.4547 -0.6845 H 0 0 0 0 0 0 -1.3269 -1.3808 1.0798 H 0 0 0 0 0 0 -2.1430 -0.1284 0.1506 H 0 0 0 0 0 0 -0.7463 5.5102 -0.4053 H 0 0 0 0 0 0 -2.2057 4.6068 -0.3056 H 0 0 0 0 0 0 1.2943 5.3972 0.3742 H 0 0 0 0 0 0 2.6368 4.3088 0.4846 H 0 0 0 0 0 0 3.0302 6.7600 -0.7738 H 0 0 0 0 0 0 4.2326 5.6240 -1.3657 H 0 0 0 0 0 0 4.1353 8.4243 -2.1285 H 0 0 0 0 0 0 5.1887 7.2320 -2.8869 H 0 0 0 0 0 0 4.1344 7.7632 -5.1446 H 0 0 0 0 0 0 3.7792 10.1514 -5.4091 H 0 0 0 0 0 0 3.7943 10.3767 -3.5742 H 0 0 0 0 0 0 3.3974 3.4271 -1.7117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC04317926 > 16_S_23_18_15_17 > -57.7411 > 0.000115702 > 1 > 16_S_23_18_15_17 > 16_S_23_18_15_17 > ZINC04317926-1987 $$$$ ZINC04323176 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.2146 6.8042 0.0153 C 0 0 0 0 0 0 -3.8279 8.0781 0.0418 C 0 0 0 0 0 0 -2.9995 9.2005 0.1859 C 0 0 0 0 0 0 -1.6316 9.0786 0.2988 C 0 0 0 0 0 0 -0.9968 7.8271 0.2756 C 0 0 0 0 0 0 -1.8013 6.6690 0.1314 C 0 0 0 0 0 0 -1.1430 5.3518 0.1062 C 0 0 0 0 0 0 -1.8169 4.2579 -0.0239 N 0 0 0 0 0 0 -0.8839 3.2429 -0.0042 N 0 0 0 0 0 0 -1.2538 1.9508 -0.1409 C 0 0 0 0 0 0 -0.2155 0.9140 -0.1088 C 0 0 0 0 0 0 -0.4745 -0.4816 0.0437 C 0 0 0 0 0 0 0.6378 -1.1589 0.0047 N 0 0 0 0 0 0 1.6379 -0.1859 -0.1562 O 0 0 0 0 0 0 1.0751 1.1003 -0.2248 N 0 0 0 0 0 0 -1.7224 -1.1095 0.1775 N 0 0 0 0 0 0 -1.0740 10.3085 0.4258 O 0 0 0 0 0 0 -2.1427 11.2215 0.3888 C 0 0 0 0 0 0 -3.3455 10.5104 0.2383 O 0 0 0 0 0 0 -3.8471 5.9359 -0.0954 H 0 0 0 0 0 0 -4.8988 8.1923 -0.0455 H 0 0 0 0 0 0 0.0782 7.7736 0.3669 H 0 0 0 0 0 0 -0.0530 5.3645 0.2044 H 0 0 0 0 0 0 0.1021 3.4666 0.0946 H 0 0 0 0 0 0 -3.2560 2.3766 -0.3506 H 0 0 0 0 0 0 -1.8646 -1.3852 1.1437 H 0 0 0 0 0 0 -1.6736 -2.0099 -0.2908 H 0 0 0 0 0 0 -2.1695 11.7953 1.3165 H 0 0 0 0 0 0 -2.0137 11.9059 -0.4511 H 0 0 0 0 0 0 -2.5558 1.6483 -0.3130 N 0 3 0 0 0 0 -2.8141 0.6604 -0.3444 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 19 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 30 2 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 25 30 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC04323176 > 61.0515 > 0.000101657 > 1 > ZINC04323176-1988 $$$$ ZINC04325115 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.4766 6.1193 2.2250 C 0 0 0 0 0 0 -3.1575 5.1030 1.3600 C 0 0 0 0 0 0 -2.5876 4.0350 0.7166 C 0 0 0 0 0 0 -3.8379 3.2332 -0.1704 S 0 0 0 0 0 0 -5.0341 4.2742 0.3662 N 0 0 0 0 0 0 -4.5446 5.1955 1.1457 N 0 0 0 0 0 0 -1.1977 3.5436 0.6214 C 0 0 0 0 0 0 -0.2673 4.3200 0.8223 O 0 0 0 0 0 0 -1.0463 2.2260 0.3896 N 0 0 0 0 0 0 0.1417 1.4574 0.2316 C 0 0 0 0 0 0 -0.0038 0.0515 0.2156 C 0 0 0 0 0 0 1.1153 -0.7887 0.0490 C 0 0 0 0 0 0 2.3977 -0.2294 -0.1075 C 0 0 0 0 0 0 2.5487 1.1695 -0.0933 C 0 0 0 0 0 0 1.4343 2.0148 0.0665 C 0 0 0 0 0 0 4.1707 1.8892 -0.3203 S 0 0 0 0 0 0 4.5854 2.5672 0.9136 O 0 0 0 0 0 0 5.0316 0.8927 -0.9706 O 0 0 0 0 0 0 3.8992 3.0999 -1.4813 N 0 0 0 0 0 0 -1.7668 6.7109 1.6467 H 0 0 0 0 0 0 -3.1910 6.8085 2.6759 H 0 0 0 0 0 0 -1.9238 5.6409 3.0333 H 0 0 0 0 0 0 -1.9086 1.7083 0.3425 H 0 0 0 0 0 0 -0.9782 -0.4009 0.3350 H 0 0 0 0 0 0 0.9912 -1.8622 0.0414 H 0 0 0 0 0 0 3.2651 -0.8613 -0.2375 H 0 0 0 0 0 0 1.6125 3.0795 0.0559 H 0 0 0 0 0 0 4.6757 3.7564 -1.4416 H 0 0 0 0 0 0 3.8377 2.6650 -2.3986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC04325115 > -19.0259 > 0.000116864 > 1 > ZINC04325115-1989 $$$$ ZINC04336571 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 0.9133 2.3506 -0.0472 C 0 0 0 0 0 0 0.0804 1.6238 1.0257 C 0 0 2 0 0 0 0.0395 0.5598 0.7853 H 0 0 0 0 0 0 -1.3506 2.1836 1.0869 C 0 0 2 0 0 0 -1.9714 1.5111 1.6821 H 0 0 0 0 0 0 -1.9702 2.3569 -0.3138 C 0 0 2 0 0 0 -2.2221 1.3906 -0.7540 H 0 0 0 0 0 0 -0.9741 3.1012 -1.2349 C 0 0 1 0 0 0 -0.7636 4.0992 -0.8404 H 0 0 0 0 0 0 0.2005 2.3605 -1.2788 O 0 0 0 0 0 0 -1.5276 3.2088 -2.5792 N 0 0 1 0 0 0 -0.7349 4.0426 -3.5037 C 0 0 2 0 0 0 -1.5404 4.4066 -4.7404 C 0 0 0 0 0 0 -0.7727 4.9570 -5.8394 C 0 0 0 0 0 0 -0.1343 5.4298 -6.6816 N 0 0 0 0 0 0 -2.7989 4.2635 -4.8094 N 0 0 0 0 0 0 0.5032 3.3617 -3.9268 C 0 0 0 0 0 0 1.4699 2.8231 -4.2595 N 0 0 0 0 0 0 -3.1270 3.1249 -0.0932 O 0 0 0 0 0 0 -1.3096 3.4309 1.7638 O 0 0 0 0 0 0 0.6664 1.8041 2.3073 O 0 0 0 0 0 0 1.8674 1.8440 -0.1947 H 0 0 0 0 0 0 1.1428 3.3745 0.2544 H 0 0 0 0 0 0 -1.6327 2.2774 -2.9695 H 0 0 0 0 0 0 -3.1669 3.8996 -3.9380 H 0 0 0 0 0 0 -0.4356 4.9709 -3.0162 H 0 0 0 0 0 0 -2.8811 3.6890 0.6370 H 0 0 0 0 0 0 -0.6526 3.2885 2.4423 H 0 0 0 0 0 0 1.5198 1.3925 2.3099 H 0 0 0 0 0 0 1 10 1 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 17 1 0 0 0 12 26 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 2 0 0 0 14 15 3 0 0 0 16 25 1 0 0 0 17 18 3 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 M END > ZINC04336571 > 2_R_21_4_1_3 > 4_R_20_6_2_5 > 6_R_19_8_4_7 > 8_R_10_11_6_9 > 12_R_11_17_13_26 > 27.0036 > 0.000121599 > 1 > 2_R_21_4_1_3 > 4_R_20_6_2_5 > 6_R_19_8_4_7 > 8_R_10_11_6_9 > 11_R_8_12_24 > 12_R_11_17_13_26 > 2_R_21_4_1_3 > 4_R_20_6_2_5 > 6_R_19_8_4_7 > 8_R_10_11_6_9 > 11_R_8_12_24 > 12_R_11_17_13_26 > ZINC04336571-1990 $$$$ ZINC04336571 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 0.2049 1.2727 0.0107 C 0 0 0 0 0 0 -0.5919 1.7003 1.2748 C 0 0 2 0 0 0 -1.4414 1.0268 1.4072 H 0 0 0 0 0 0 -1.1101 3.1563 1.1888 C 0 0 2 0 0 0 -1.8788 3.3143 1.9488 H 0 0 0 0 0 0 -1.6534 3.4749 -0.2085 C 0 0 2 0 0 0 -2.5722 2.9083 -0.3819 H 0 0 0 0 0 0 -0.5806 3.0722 -1.2229 C 0 0 1 0 0 0 0.3625 3.6175 -1.1190 H 0 0 0 0 0 0 -0.4417 1.6953 -1.1969 O 0 0 0 0 0 0 -0.5343 3.5055 -3.7443 C 0 0 2 0 0 0 -1.2075 4.3612 -4.7925 C 0 0 0 0 0 0 -2.2187 3.6822 -5.5732 C 0 0 0 0 0 0 -3.0810 3.0707 -6.0301 N 0 0 0 0 0 0 -0.9804 5.5980 -4.9302 N 0 0 0 0 0 0 -0.4414 2.1060 -4.1722 C 0 0 0 0 0 0 -0.3801 1.0045 -4.4952 N 0 0 0 0 0 0 -1.9015 4.8568 -0.3136 O 0 0 0 0 0 0 -0.0519 4.0563 1.4479 O 0 0 0 0 0 0 0.2428 1.6473 2.4179 O 0 0 0 0 0 0 0.3285 0.1891 -0.0086 H 0 0 0 0 0 0 1.2122 1.6945 0.0357 H 0 0 0 0 0 0 -0.2561 6.0328 -4.3726 H 0 0 0 0 0 0 0.4653 3.8859 -3.5334 H 0 0 0 0 0 0 -1.4234 5.2481 0.4236 H 0 0 0 0 0 0 0.4252 3.6505 2.1732 H 0 0 0 0 0 0 0.4438 0.7430 2.6264 H 0 0 0 0 0 0 -1.3687 3.4640 -2.5305 N 0 3 0 0 0 0 -1.7454 4.3907 -2.3466 H 0 0 0 0 0 0 -2.1449 2.8321 -2.6663 H 0 0 0 0 0 0 1 10 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 18 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 28 1 0 0 0 11 16 1 0 0 0 11 24 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 15 2 0 0 0 13 14 3 0 0 0 15 23 1 0 0 0 16 17 3 0 0 0 18 25 1 0 0 0 19 26 1 0 0 0 20 27 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 M CHG 1 28 1 M END > ZINC04336571 > 2_R_20_4_1_3 > 4_R_19_6_2_5 > 6_R_18_8_4_7 > 8_R_10_28_6_9 > 11_R_28_16_12_24 > -19.4571 > 9.00089e-05 > 1 > 2_R_20_4_1_3 > 4_R_19_6_2_5 > 6_R_18_8_4_7 > 8_R_10_28_6_9 > 11_R_28_16_12_24 > 2_R_20_4_1_3 > 4_R_19_6_2_5 > 6_R_18_8_4_7 > 8_R_10_28_6_9 > 11_R_28_16_12_24 > ZINC04336571-1991 $$$$ ZINC04336571 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 0.2784 1.3668 0.0132 C 0 0 0 0 0 0 -0.4627 1.7657 1.3180 C 0 0 2 0 0 0 -1.2872 1.0706 1.4901 H 0 0 0 0 0 0 -1.0192 3.2075 1.2627 C 0 0 2 0 0 0 -1.7408 3.3499 2.0705 H 0 0 0 0 0 0 -1.6614 3.5109 -0.0965 C 0 0 2 0 0 0 -2.5796 2.9287 -0.2089 H 0 0 0 0 0 0 -0.6513 3.1289 -1.1833 C 0 0 1 0 0 0 0.2778 3.7063 -1.1587 H 0 0 0 0 0 0 -0.4554 1.7564 -1.1541 O 0 0 0 0 0 0 -0.8513 3.2343 -3.7342 C 0 0 2 0 0 0 -1.3605 4.2300 -4.7447 C 0 0 0 0 0 0 -1.0058 3.9578 -6.1205 C 0 0 0 0 0 0 -0.6771 3.7222 -7.1983 N 0 0 0 0 0 0 -2.0438 5.2397 -4.3950 N 0 0 0 0 0 0 -1.2408 1.8744 -4.1085 C 0 0 0 0 0 0 -1.5649 0.8072 -4.3877 N 0 0 0 0 0 0 -1.9383 4.8874 -0.1671 O 0 0 0 0 0 0 0.0351 4.1294 1.4554 O 0 0 0 0 0 0 0.4313 1.7284 2.4163 O 0 0 0 0 0 0 0.4452 0.2891 -0.0109 H 0 0 0 0 0 0 1.2666 1.8308 -0.0204 H 0 0 0 0 0 0 -2.3086 5.8309 -5.1819 H 0 0 0 0 0 0 0.2332 3.3059 -3.6477 H 0 0 0 0 0 0 -1.3872 5.2841 0.5129 H 0 0 0 0 0 0 0.5611 3.7379 2.1538 H 0 0 0 0 0 0 0.6608 0.8282 2.6121 H 0 0 0 0 0 0 -1.5297 3.4612 -2.4481 N 0 3 0 0 0 0 -1.7842 4.4464 -2.4111 H 0 0 0 0 0 0 -2.3939 2.9418 -2.4328 H 0 0 0 0 0 0 1 10 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 18 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 28 1 0 0 0 11 16 1 0 0 0 11 24 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 15 2 0 0 0 13 14 3 0 0 0 15 23 1 0 0 0 16 17 3 0 0 0 18 25 1 0 0 0 19 26 1 0 0 0 20 27 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 M CHG 1 28 1 M END > ZINC04336571 > 2_R_20_4_1_3 > 4_R_19_6_2_5 > 6_R_18_8_4_7 > 8_R_10_28_6_9 > 11_R_28_16_12_24 > -33.4438 > 5.51555e-05 > 1 > 2_R_20_4_1_3 > 4_R_19_6_2_5 > 6_R_18_8_4_7 > 8_R_10_28_6_9 > 11_R_28_16_12_24 > 2_R_20_4_1_3 > 4_R_19_6_2_5 > 6_R_18_8_4_7 > 8_R_10_28_6_9 > 11_R_28_16_12_24 > ZINC04336571-1992 $$$$ ZINC04336678 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 0.7424 0.3849 4.5323 C 0 0 0 0 0 0 1.0537 0.2195 3.1184 N 0 0 0 0 0 0 0.5010 1.1377 2.1537 C 0 0 0 0 0 0 1.1940 0.7359 0.8485 C 0 0 1 0 0 0 2.0149 1.4316 0.6806 H 0 0 0 0 0 0 1.7719 -0.5395 1.1253 O 0 0 0 0 0 0 1.7521 -0.7870 2.4723 C 0 0 0 0 0 0 2.3529 -1.8879 2.9780 C 0 0 0 0 0 0 3.0054 -2.7831 2.0833 C 0 0 0 0 0 0 3.5145 -3.5280 1.3552 N 0 0 0 0 0 0 2.3456 -2.1687 4.3734 C 0 0 0 0 0 0 2.3195 -2.3849 5.5126 N 0 0 0 0 0 0 0.2817 0.6575 -0.3952 C 0 0 1 0 0 0 -0.2046 1.6230 -0.5447 H 0 0 0 0 0 0 1.0121 0.2544 -1.7011 C 0 0 2 0 0 0 1.6974 -0.5734 -1.5097 H 0 0 0 0 0 0 1.7432 1.4119 -2.4213 C 0 0 2 0 0 0 1.0496 2.2296 -2.6257 H 0 0 0 0 0 0 2.4256 0.9846 -3.7331 C 0 0 0 0 0 0 3.3070 2.0217 -4.1546 O 0 0 0 0 0 0 2.8061 1.9181 -1.6526 O 0 0 0 0 0 0 -0.0196 -0.2096 -2.5465 O 0 0 0 0 0 0 -0.7369 -0.3052 -0.1295 O 0 0 0 0 0 0 1.6564 0.4593 5.1231 H 0 0 0 0 0 0 0.1607 1.2913 4.7046 H 0 0 0 0 0 0 0.1600 -0.4600 4.9023 H 0 0 0 0 0 0 0.7059 2.1769 2.4137 H 0 0 0 0 0 0 -0.5802 1.0027 2.0997 H 0 0 0 0 0 0 2.9950 0.0642 -3.5913 H 0 0 0 0 0 0 1.6778 0.7839 -4.5025 H 0 0 0 0 0 0 3.6585 1.7879 -5.0029 H 0 0 0 0 0 0 3.3817 2.2801 -2.3269 H 0 0 0 0 0 0 -0.7179 -0.4352 -1.9322 H 0 0 0 0 0 0 -0.3025 -1.0505 0.2687 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 13 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 3 0 0 0 11 12 3 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC04336678 > 4_R_6_13_3_5 > 13_S_23_15_4_14 > 15_S_22_13_17_16 > 17_S_21_15_19_18 > 50.0961 > 3.74331e-05 > 1 > 4_R_6_13_3_5 > 13_S_23_15_4_14 > 15_S_22_13_17_16 > 17_S_21_15_19_18 > 4_R_6_13_3_5 > 13_S_23_15_4_14 > 15_S_22_13_17_16 > 17_S_21_15_19_18 > ZINC04336678-1993 $$$$ ZINC04336680 3D Structure written by MMmdl. 36 35 0 0 1 0 999 V2000 -4.2371 2.8036 3.4783 C 0 0 0 0 0 0 -4.3193 1.3578 3.6842 N 0 0 0 0 0 0 -3.2114 0.6051 3.0889 C 0 0 0 0 0 0 -1.9505 0.6537 3.9760 C 0 0 2 0 0 0 -1.6750 1.6879 4.1914 H 0 0 0 0 0 0 -0.7344 -0.1022 3.3746 C 0 0 1 0 0 0 -1.0786 -0.8810 2.6914 H 0 0 0 0 0 0 0.3298 0.7920 2.6946 C 0 0 2 0 0 0 0.6356 1.5889 3.3750 H 0 0 0 0 0 0 -0.0774 1.3853 1.3287 C 0 0 2 0 0 0 -0.4768 0.6076 0.6755 H 0 0 0 0 0 0 1.0687 2.1182 0.6077 C 0 0 0 0 0 0 0.5207 2.9112 -0.4422 O 0 0 0 0 0 0 -1.0478 2.3927 1.4877 O 0 0 0 0 0 0 1.4285 -0.0744 2.5245 O 0 0 0 0 0 0 -0.0939 -0.7467 4.4659 O 0 0 0 0 0 0 -2.3355 0.0314 5.1981 O 0 0 0 0 0 0 -5.4210 0.6956 4.2343 C 0 0 0 0 0 0 -6.5025 1.1784 4.8884 C 0 0 0 0 0 0 -6.6887 2.5653 5.1516 C 0 0 0 0 0 0 -6.8160 3.6982 5.3599 N 0 0 0 0 0 0 -7.4794 0.2395 5.3245 C 0 0 0 0 0 0 -8.2471 -0.5577 5.6637 N 0 0 0 0 0 0 -5.1284 3.1764 2.9716 H 0 0 0 0 0 0 -4.1381 3.3261 4.4307 H 0 0 0 0 0 0 -3.3786 3.0840 2.8654 H 0 0 0 0 0 0 -3.0021 1.0025 2.0961 H 0 0 0 0 0 0 -3.5028 -0.4332 2.9212 H 0 0 0 0 0 0 1.6123 2.7636 1.3001 H 0 0 0 0 0 0 1.7874 1.3997 0.2091 H 0 0 0 0 0 0 1.2368 3.2717 -0.9478 H 0 0 0 0 0 0 -0.8792 2.9397 0.7179 H 0 0 0 0 0 0 1.3637 -0.6370 3.2972 H 0 0 0 0 0 0 -0.7842 -0.7234 5.1349 H 0 0 0 0 0 0 -3.1769 0.4146 5.4173 H 0 0 0 0 0 0 -5.3707 -0.3760 4.0873 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 17 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 16 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 15 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 14 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 3 0 0 0 22 23 3 0 0 0 M END > ZINC04336680 > 4_R_17_6_3_5 > 6_S_16_8_4_7 > 8_S_15_6_10_9 > 10_S_14_8_12_11 > 37.3449 > 5.4879e-05 > 1 > 4_R_17_6_3_5 > 6_S_16_8_4_7 > 8_S_15_6_10_9 > 10_S_14_8_12_11 > 4_R_17_6_3_5 > 6_S_16_8_4_7 > 8_S_15_6_10_9 > 10_S_14_8_12_11 > ZINC04336680-1994 $$$$ ZINC04338193 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.9061 4.0668 -0.2019 C 0 0 0 0 0 0 2.5754 3.4286 -0.3981 C 0 0 0 0 0 0 1.5913 3.0359 0.4637 C 0 0 0 0 0 0 0.5978 2.5035 -0.4041 C 0 0 0 0 0 0 0.9453 2.5645 -1.6741 N 0 0 0 0 0 0 2.2131 3.1576 -1.6806 O 0 0 0 0 0 0 -0.6438 1.9497 -0.0316 N 0 0 0 0 0 0 -1.1836 1.8218 1.1913 C 0 0 0 0 0 0 -0.6383 2.1764 2.2344 O 0 0 0 0 0 0 -2.5611 1.1670 1.2629 C 0 0 0 0 0 0 -3.6641 1.6161 -0.1127 S 0 0 0 0 0 0 -5.1464 0.6320 0.3048 C 0 0 0 0 0 0 -5.2564 -0.1528 1.3425 N 0 0 0 0 0 0 -6.5241 -0.8845 1.5473 N 0 0 0 0 0 0 -7.4913 -0.7411 0.7203 C 0 0 0 0 0 0 -7.4027 0.1574 -0.4853 C 0 0 0 0 0 0 -8.3468 0.2893 -1.2701 O 0 0 0 0 0 0 -6.2108 0.7923 -0.6175 N 0 0 0 0 0 0 -6.0696 1.6332 -1.7338 N 0 0 0 0 0 0 4.6991 3.4293 -0.5927 H 0 0 0 0 0 0 3.9536 5.0235 -0.7219 H 0 0 0 0 0 0 4.1024 4.2443 0.8553 H 0 0 0 0 0 0 1.5835 3.1169 1.5405 H 0 0 0 0 0 0 -1.2049 1.6308 -0.8050 H 0 0 0 0 0 0 -2.4302 0.0847 1.2847 H 0 0 0 0 0 0 -3.0383 1.4470 2.2032 H 0 0 0 0 0 0 -8.4230 -1.2877 0.8866 H 0 0 0 0 0 0 -6.8829 1.4818 -2.3325 H 0 0 0 0 0 0 -6.0896 2.6021 -1.4232 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC04338193 > 14.2396 > 0.000164957 > 1 > ZINC04338193-1995 $$$$ ZINC04341243 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.0662 2.7587 0.2877 C 0 0 0 0 0 0 -0.7558 2.2418 -0.9824 C 0 0 0 0 0 0 0.5841 2.1771 -1.4064 C 0 0 0 0 0 0 1.6272 2.6299 -0.5650 C 0 0 0 0 0 0 1.3182 3.1344 0.7254 C 0 0 0 0 0 0 -0.0342 3.2039 1.1354 C 0 0 0 0 0 0 2.3979 3.6476 1.6382 C 0 0 0 0 0 0 3.3652 4.2816 1.2255 O 0 0 0 0 0 0 2.2687 3.3428 2.9240 N 0 0 0 0 0 0 2.9398 2.5472 -0.9638 O 0 0 0 0 0 0 3.2301 2.9731 -2.2922 C 0 0 0 0 0 0 4.5956 3.6622 -2.3007 C 0 0 0 0 0 0 5.2885 3.6597 -3.3161 O 0 0 0 0 0 0 4.9799 4.2597 -1.1649 N 0 0 0 0 0 0 6.2433 4.9623 -0.9766 C 0 0 2 0 0 0 6.4267 5.6080 -1.8386 H 0 0 0 0 0 0 7.4330 3.9899 -0.8406 C 0 0 0 0 0 0 8.6353 4.7593 -0.2787 C 0 0 0 0 0 0 7.9549 6.1040 0.7349 S 0 0 0 0 0 0 8.4130 7.3825 0.1787 O 0 0 0 0 0 0 8.1264 5.7744 2.1550 O 0 0 0 0 0 0 6.2174 5.8448 0.2773 C 0 0 0 0 0 0 -2.0965 2.8179 0.6094 H 0 0 0 0 0 0 -1.5454 1.8948 -1.6334 H 0 0 0 0 0 0 0.8059 1.7657 -2.3802 H 0 0 0 0 0 0 -0.2914 3.6182 2.0994 H 0 0 0 0 0 0 1.4967 2.7721 3.2253 H 0 0 0 0 0 0 2.9834 3.6520 3.5628 H 0 0 0 0 0 0 3.2435 2.1135 -2.9630 H 0 0 0 0 0 0 2.4934 3.6854 -2.6684 H 0 0 0 0 0 0 4.3384 4.1890 -0.3756 H 0 0 0 0 0 0 7.1673 3.1971 -0.1397 H 0 0 0 0 0 0 7.6742 3.5084 -1.7892 H 0 0 0 0 0 0 9.2187 5.2273 -1.0704 H 0 0 0 0 0 0 9.2966 4.1504 0.3352 H 0 0 0 0 0 0 5.7431 6.8126 0.1240 H 0 0 0 0 0 0 5.7453 5.3521 1.1259 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC04341243 > 15_R_14_22_17_16 > -64.8462 > 8.30483e-05 > 1 > 15_R_14_22_17_16 > 15_R_14_22_17_16 > ZINC04341243-1996 $$$$ ZINC04342509 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 4.2310 1.2580 0.3767 C 0 0 0 0 0 0 3.9251 2.6586 -0.0717 C 0 0 0 0 0 0 2.7389 3.3298 -0.2690 C 0 0 0 0 0 0 3.0444 4.6337 -0.6666 N 0 0 0 0 0 0 4.3248 4.7800 -0.7426 N 0 0 0 0 0 0 4.8944 3.6050 -0.3877 N 0 0 0 0 0 0 6.3066 3.4736 -0.4012 C 0 0 0 0 0 0 7.2166 4.5166 -0.0359 C 0 0 0 0 0 0 8.4504 4.1046 -0.1534 N 0 0 0 0 0 0 8.3414 2.7779 -0.5988 O 0 0 0 0 0 0 6.9936 2.4097 -0.7432 N 0 0 0 0 0 0 6.9332 5.8149 0.4156 N 0 0 0 0 0 0 1.3723 2.7489 -0.1038 C 0 0 0 0 0 0 1.1614 1.4895 -0.1146 N 0 0 0 0 0 0 -0.2336 1.2042 0.0508 O 0 0 0 0 0 0 0.2439 3.7599 0.0795 C 0 0 0 0 0 0 4.2569 0.5775 -0.4748 H 0 0 0 0 0 0 5.1895 1.1957 0.8910 H 0 0 0 0 0 0 3.4789 0.8922 1.0755 H 0 0 0 0 0 0 5.9883 6.1672 0.4693 H 0 0 0 0 0 0 7.6839 6.4613 0.6066 H 0 0 0 0 0 0 -0.2566 0.2600 -0.0198 H 0 0 0 0 0 0 -0.3342 3.5263 0.9733 H 0 0 0 0 0 0 0.6189 4.7761 0.1919 H 0 0 0 0 0 0 -0.4211 3.7357 -0.7833 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 20 1 0 0 0 12 21 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 22 1 0 0 0 16 23 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 M END > ZINC04342509 > 32.1036 > 8.19759e-05 > 1 > ZINC04342509-1997 $$$$ ZINC04349472 3D Structure written by MMmdl. 24 25 0 0 1 0 999 V2000 -2.1370 -2.8631 -1.1957 C 0 0 0 0 0 0 -2.3096 -2.9631 0.2971 C 0 0 0 0 0 0 -1.1798 -2.1294 -0.2762 C 0 0 0 0 0 0 -1.2944 -0.6302 -0.1900 C 0 0 0 0 0 0 -2.3790 -0.0452 -0.2686 O 0 0 0 0 0 0 -0.0788 -0.0520 -0.0268 O 0 0 0 0 0 0 -0.1751 1.3507 0.0811 N 0 0 0 0 0 0 0.9935 1.8975 0.1188 C 0 0 0 0 0 0 1.0743 3.3855 0.2121 C 0 0 0 0 0 0 0.0512 4.3217 -0.1658 C 0 0 0 0 0 0 0.4591 5.5471 0.0336 N 0 0 0 0 0 0 1.7606 5.4120 0.5394 O 0 0 0 0 0 0 2.1203 4.0578 0.6352 N 0 0 0 0 0 0 -1.2274 4.0751 -0.6879 N 0 0 0 0 0 0 2.2143 1.2439 0.0581 N 0 0 0 0 0 0 -2.8728 -2.2784 -1.7462 H 0 0 0 0 0 0 -1.7570 -3.7384 -1.7180 H 0 0 0 0 0 0 -2.0446 -3.9051 0.7724 H 0 0 0 0 0 0 -3.1598 -2.4449 0.7385 H 0 0 0 0 0 0 -0.1761 -2.5395 -0.1878 H 0 0 0 0 0 0 -1.5987 3.1329 -0.6543 H 0 0 0 0 0 0 -1.8968 4.8273 -0.7325 H 0 0 0 0 0 0 2.2922 0.2411 0.0074 H 0 0 0 0 0 0 3.0934 1.7343 0.1400 H 0 0 0 0 0 0 1 3 1 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 21 1 0 0 0 14 22 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 M END > ZINC04349472 > 26.2345 > 3.29314e-05 > 1 > ZINC04349472-1998 $$$$ ZINC04353166 3D Structure written by MMmdl. 32 31 0 0 1 0 999 V2000 1.4267 1.5775 7.6724 C 0 0 0 0 0 0 2.1754 1.2490 6.3669 C 0 0 1 0 0 0 2.5149 0.2119 6.3975 H 0 0 0 0 0 0 1.3436 1.5021 5.0817 C 0 0 1 0 0 0 1.0040 2.5391 5.0534 H 0 0 0 0 0 0 2.0939 1.1673 3.7545 C 0 0 1 0 0 0 2.4150 0.1241 3.7788 H 0 0 0 0 0 0 1.2768 1.4391 2.4482 C 0 0 1 0 0 0 0.9587 2.4832 2.4235 H 0 0 0 0 0 0 2.0267 1.0999 1.1185 C 0 0 1 0 0 0 2.3559 0.0592 1.1493 H 0 0 0 0 0 0 1.2182 1.3714 -0.1845 C 0 0 1 0 0 0 1.0298 2.4411 -0.2828 H 0 0 0 0 0 0 1.9636 0.9138 -1.4464 C 0 0 0 0 0 0 1.3378 0.3685 -2.3600 O 0 0 0 0 0 0 -0.0352 0.7021 -0.1777 O 0 0 0 0 0 0 3.1691 1.9263 1.0529 O 0 0 0 0 0 0 0.1142 0.6354 2.4946 O 0 0 0 0 0 0 3.2540 1.9763 3.7251 O 0 0 0 0 0 0 0.2087 0.6721 5.1822 O 0 0 0 0 0 0 3.3103 2.0860 6.4266 O 0 0 0 0 0 0 2.3659 1.6290 8.7431 O 0 0 0 0 0 0 0.9166 2.5393 7.5952 H 0 0 0 0 0 0 0.6625 0.8242 7.8726 H 0 0 0 0 0 0 3.0351 1.1111 -1.4796 H 0 0 0 0 0 0 -0.1781 0.4594 -1.0910 H 0 0 0 0 0 0 3.4662 2.0402 1.9623 H 0 0 0 0 0 0 -0.2045 0.5824 1.5866 H 0 0 0 0 0 0 3.5160 2.0966 4.6459 H 0 0 0 0 0 0 -0.1020 0.5472 4.2809 H 0 0 0 0 0 0 3.4647 2.1329 7.3726 H 0 0 0 0 0 0 1.8874 1.7191 9.5561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC04353166 > 2_S_21_4_1_3 > 4_S_20_6_2_5 > 6_S_19_8_4_7 > 8_S_18_10_6_9 > 10_S_17_12_8_11 > 12_S_16_14_10_13 > 33.8594 > 0.000140198 > 1 > 2_S_21_4_1_3 > 4_S_20_6_2_5 > 6_S_19_8_4_7 > 8_S_18_10_6_9 > 10_S_17_12_8_11 > 12_S_16_14_10_13 > 2_S_21_4_1_3 > 4_S_20_6_2_5 > 6_S_19_8_4_7 > 8_S_18_10_6_9 > 10_S_17_12_8_11 > 12_S_16_14_10_13 > ZINC04353166-1999 $$$$ ZINC04369529 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.3812 1.9117 0.2859 C 0 0 0 0 0 0 -0.2503 1.0717 0.2788 C 0 0 0 0 0 0 1.0281 1.5979 -0.0135 C 0 0 0 0 0 0 1.1634 2.9860 -0.2844 C 0 0 0 0 0 0 0.0348 3.8271 -0.2756 C 0 0 0 0 0 0 -1.2308 3.2825 0.0083 C 0 0 0 0 0 0 -2.6758 4.3329 0.0089 S 0 0 0 0 0 0 -3.4847 4.0501 1.2010 O 0 0 0 0 0 0 -2.2694 5.7015 -0.3348 O 0 0 0 0 0 0 -3.5533 3.7539 -1.3247 N 0 0 0 0 0 0 2.3799 3.5026 -0.5133 N 0 0 0 0 0 0 2.1105 0.7856 -0.0273 N 0 0 0 0 0 0 2.8192 0.4931 -1.2749 C 0 0 0 0 0 0 4.3039 0.1732 -1.0169 C 0 0 0 0 0 0 4.4143 -0.8870 -0.0725 O 0 0 0 0 0 0 3.8282 -0.5365 1.1770 C 0 0 0 0 0 0 2.3272 -0.2424 0.9900 C 0 0 0 0 0 0 -2.3643 1.5183 0.5010 H 0 0 0 0 0 0 -0.3743 0.0192 0.4844 H 0 0 0 0 0 0 0.1259 4.8836 -0.4804 H 0 0 0 0 0 0 -4.5016 4.1171 -1.2591 H 0 0 0 0 0 0 -3.1039 4.0822 -2.1764 H 0 0 0 0 0 0 3.1029 2.8400 -0.2588 H 0 0 0 0 0 0 2.5573 4.4435 -0.1968 H 0 0 0 0 0 0 2.3413 -0.3627 -1.7536 H 0 0 0 0 0 0 2.7342 1.3225 -1.9784 H 0 0 0 0 0 0 4.8329 1.0560 -0.6545 H 0 0 0 0 0 0 4.7890 -0.1273 -1.9458 H 0 0 0 0 0 0 4.3415 0.3273 1.6027 H 0 0 0 0 0 0 3.9641 -1.3616 1.8764 H 0 0 0 0 0 0 1.8950 0.0738 1.9407 H 0 0 0 0 0 0 1.8097 -1.1554 0.6924 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 M END > ZINC04369529 > -13.1157 > 0.000101129 > 1 > ZINC04369529-2000 $$$$ ZINC04387058 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 1.8194 3.0332 0.1826 C 0 0 0 0 0 0 3.1686 3.4541 0.1686 C 0 0 0 0 0 0 4.1542 2.4848 -0.0706 C 0 0 0 0 0 0 3.8297 1.1623 -0.2869 C 0 0 0 0 0 0 2.4981 0.7185 -0.2783 C 0 0 0 0 0 0 1.4767 1.6707 -0.0389 C 0 0 0 0 0 0 0.0189 1.2166 -0.0254 C 0 0 2 0 0 0 0.0120 0.1254 -0.0192 H 0 0 0 0 0 0 -0.7290 1.6651 -1.3095 C 0 0 0 0 0 0 -1.4066 3.0401 -1.1935 C 0 0 0 0 0 0 -1.5909 3.7290 -2.1918 O 0 0 0 0 0 0 -1.8344 3.4282 0.0180 N 0 0 0 0 0 0 -1.5803 2.7156 1.1909 C 0 0 0 0 0 0 -0.7240 1.6647 1.2302 C 0 0 0 0 0 0 -0.5549 0.9457 2.5010 C 0 0 0 0 0 0 0.1433 -0.0538 2.6596 O 0 0 0 0 0 0 -1.2521 1.4569 3.5396 N 0 0 0 0 0 0 -1.1354 0.9753 4.4143 H 0 0 0 0 0 0 -2.0949 2.5653 3.4390 C 0 0 0 0 0 0 -2.2682 3.1805 2.3151 N 0 0 0 0 0 0 -2.7058 2.9219 4.6184 N 0 0 0 0 0 0 4.9626 0.4438 -0.4917 O 0 0 0 0 0 0 6.0211 1.3620 -0.3966 C 0 0 0 0 0 0 5.5009 2.6396 -0.1320 O 0 0 0 0 0 0 1.0490 3.7680 0.3631 H 0 0 0 0 0 0 3.4364 4.4868 0.3342 H 0 0 0 0 0 0 2.2722 -0.3240 -0.4465 H 0 0 0 0 0 0 -0.0703 1.6385 -2.1785 H 0 0 0 0 0 0 -1.5311 0.9564 -1.5162 H 0 0 0 0 0 0 -2.3521 4.2902 0.0886 H 0 0 0 0 0 0 -2.5856 2.4691 5.5109 H 0 0 0 0 0 0 -3.3372 3.7091 4.6635 H 0 0 0 0 0 0 6.5747 1.3799 -1.3361 H 0 0 0 0 0 0 6.6904 1.0651 0.4116 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC04387058 > 7_S_14_6_9_8 > -3.82924 > 6.28437e-05 > 1 > 7_S_14_6_9_8 > 7_S_14_6_9_8 > ZINC04387058-2001 $$$$ ZINC04387058 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 1.8449 3.0487 0.2053 C 0 0 0 0 0 0 3.1945 3.4668 0.1670 C 0 0 0 0 0 0 4.1734 2.4969 -0.0954 C 0 0 0 0 0 0 3.8422 1.1761 -0.3107 C 0 0 0 0 0 0 2.5102 0.7352 -0.2780 C 0 0 0 0 0 0 1.4945 1.6876 -0.0157 C 0 0 0 0 0 0 0.0364 1.2302 0.0183 C 0 0 2 0 0 0 0.0351 0.1393 0.0519 H 0 0 0 0 0 0 -0.7106 1.6347 -1.2761 C 0 0 0 0 0 0 -1.3416 3.0290 -1.1973 C 0 0 0 0 0 0 -1.5081 3.7022 -2.2079 O 0 0 0 0 0 0 -1.7515 3.4680 0.0036 N 0 0 0 0 0 0 -1.5510 2.7771 1.2123 C 0 0 0 0 0 0 -0.7148 1.7092 1.2617 C 0 0 0 0 0 0 -0.5791 0.9706 2.5338 C 0 0 0 0 0 0 0.1038 -0.0467 2.6226 O 0 0 0 0 0 0 -1.2761 1.4620 3.6479 N 0 0 0 0 0 0 -2.8440 3.9907 2.2925 H 0 0 0 0 0 0 -2.0280 2.5027 3.5323 C 0 0 0 0 0 0 -2.2203 3.2031 2.3529 N 0 0 0 0 0 0 -2.7027 2.9775 4.6267 N 0 0 0 0 0 0 4.9695 0.4566 -0.5407 O 0 0 0 0 0 0 6.0323 1.3702 -0.4514 C 0 0 0 0 0 0 5.5189 2.6497 -0.1819 O 0 0 0 0 0 0 1.0830 3.7860 0.4052 H 0 0 0 0 0 0 3.4694 4.4974 0.3336 H 0 0 0 0 0 0 2.2795 -0.3071 -0.4425 H 0 0 0 0 0 0 -0.0596 1.5579 -2.1481 H 0 0 0 0 0 0 -1.5319 0.9382 -1.4464 H 0 0 0 0 0 0 -2.2069 4.3669 0.0048 H 0 0 0 0 0 0 -2.5958 2.5035 5.5132 H 0 0 0 0 0 0 -3.3054 3.7811 4.6818 H 0 0 0 0 0 0 6.5811 1.3861 -1.3936 H 0 0 0 0 0 0 6.7040 1.0692 0.3534 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 15 17 1 0 0 0 15 16 2 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC04387058 > 7_S_14_6_9_8 > 4.38965 > 0.000100812 > 1 > 7_S_14_6_9_8 > 7_S_14_6_9_8 > ZINC04387058-2002 $$$$ ZINC04387058 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 1.8011 2.9952 0.3196 C 0 0 0 0 0 0 3.1574 3.3924 0.3449 C 0 0 0 0 0 0 4.1268 2.4319 0.0194 C 0 0 0 0 0 0 3.7800 1.1407 -0.3173 C 0 0 0 0 0 0 2.4413 0.7206 -0.3506 C 0 0 0 0 0 0 1.4371 1.6646 -0.0243 C 0 0 0 0 0 0 -0.0241 1.2336 -0.0401 C 0 0 2 0 0 0 -0.0397 0.1423 -0.0347 H 0 0 0 0 0 0 -0.7645 1.6648 -1.3251 C 0 0 0 0 0 0 -1.4165 3.0463 -1.2269 C 0 0 0 0 0 0 -1.5623 3.7371 -2.2319 O 0 0 0 0 0 0 -1.8528 3.4482 -0.0273 N 0 0 0 0 0 0 -1.6639 2.7499 1.1855 C 0 0 0 0 0 0 -0.7571 1.6694 1.2228 C 0 0 0 0 0 0 -0.5644 1.0521 2.4716 C 0 0 0 0 0 0 0.3391 0.0431 2.6142 O 0 0 0 0 0 0 -1.2355 1.4541 3.5592 N 0 0 0 0 0 0 1.0856 0.1661 2.0500 H 0 0 0 0 0 0 -2.0678 2.4621 3.4013 C 0 0 0 0 0 0 -2.3085 3.1446 2.2972 N 0 0 0 0 0 0 -2.7438 2.8604 4.5080 N 0 0 0 0 0 0 4.8999 0.4235 -0.5846 O 0 0 0 0 0 0 5.9748 1.3118 -0.4110 C 0 0 0 0 0 0 5.4759 2.5672 -0.0260 O 0 0 0 0 0 0 1.0427 3.7235 0.5661 H 0 0 0 0 0 0 3.4431 4.4012 0.6042 H 0 0 0 0 0 0 2.2003 -0.2961 -0.6250 H 0 0 0 0 0 0 -0.1148 1.6020 -2.1995 H 0 0 0 0 0 0 -1.5853 0.9708 -1.5095 H 0 0 0 0 0 0 -2.3633 4.3152 0.0175 H 0 0 0 0 0 0 -2.4187 2.5037 5.3913 H 0 0 0 0 0 0 -3.1961 3.7579 4.4771 H 0 0 0 0 0 0 6.5243 1.4089 -1.3482 H 0 0 0 0 0 0 6.6443 0.9312 0.3614 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 15 16 1 0 0 0 16 18 1 0 0 0 17 19 1 0 0 0 19 21 1 0 0 0 19 20 2 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC04387058 > 7_S_14_6_9_8 > -128.203 > 0.000110959 > 1 > 7_S_14_6_9_8 > 7_S_14_6_9_8 > ZINC04387058-2003 $$$$ ZINC04387066 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.9514 2.8375 4.8956 C 0 0 0 0 0 0 3.6736 2.5288 5.4333 O 0 0 0 0 0 0 2.6955 2.0969 4.5608 C 0 0 0 0 0 0 2.8534 2.0064 3.1559 C 0 0 0 0 0 0 1.7983 1.5445 2.3378 C 0 0 0 0 0 0 0.5758 1.1629 2.9349 C 0 0 0 0 0 0 0.4081 1.2569 4.3286 C 0 0 0 0 0 0 1.4641 1.7226 5.1305 C 0 0 0 0 0 0 1.3189 1.8142 6.4802 O 0 0 0 0 0 0 2.0113 1.4381 0.8281 C 0 0 2 0 0 0 2.9353 1.9670 0.5893 H 0 0 0 0 0 0 0.8914 2.1365 0.0075 C 0 0 0 0 0 0 -0.2628 1.2120 -0.4137 C 0 0 0 0 0 0 -1.3764 1.6747 -0.6382 O 0 0 0 0 0 0 -0.0009 -0.0950 -0.5674 N 0 0 0 0 0 0 1.2282 -0.6794 -0.2606 C 0 0 0 0 0 0 2.2123 -0.0068 0.3854 C 0 0 0 0 0 0 3.4924 -0.6912 0.6192 C 0 0 0 0 0 0 4.4824 -0.1776 1.1389 O 0 0 0 0 0 0 3.5348 -1.9754 0.2006 N 0 0 0 0 0 0 4.4032 -2.4544 0.3649 H 0 0 0 0 0 0 2.4711 -2.6209 -0.4326 C 0 0 0 0 0 0 1.3561 -2.0101 -0.6682 N 0 0 0 0 0 0 2.7238 -3.9288 -0.7742 N 0 0 0 0 0 0 4.8979 3.6734 4.1969 H 0 0 0 0 0 0 5.6226 3.1270 5.7041 H 0 0 0 0 0 0 5.3926 1.9748 4.3940 H 0 0 0 0 0 0 3.7869 2.2743 2.6854 H 0 0 0 0 0 0 -0.2441 0.7940 2.3376 H 0 0 0 0 0 0 -0.5281 0.9694 4.7840 H 0 0 0 0 0 0 2.1316 2.1459 6.8375 H 0 0 0 0 0 0 1.3198 2.5091 -0.9231 H 0 0 0 0 0 0 0.5060 3.0119 0.5317 H 0 0 0 0 0 0 -0.7368 -0.6924 -0.9106 H 0 0 0 0 0 0 3.5745 -4.4379 -0.5924 H 0 0 0 0 0 0 2.0235 -4.4936 -1.2340 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC04387066 > 10_S_17_5_12_11 > -22.0961 > 0.000107828 > 1 > 10_S_17_5_12_11 > 10_S_17_5_12_11 > ZINC04387066-2004 $$$$ ZINC04387066 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 5.0392 2.3021 4.8455 C 0 0 0 0 0 0 3.7272 2.3083 5.3918 O 0 0 0 0 0 0 2.6758 2.0618 4.5329 C 0 0 0 0 0 0 2.7985 1.9416 3.1274 C 0 0 0 0 0 0 1.6731 1.6691 2.3174 C 0 0 0 0 0 0 0.4066 1.5223 2.9306 C 0 0 0 0 0 0 0.2728 1.6543 4.3252 C 0 0 0 0 0 0 1.4032 1.9219 5.1157 C 0 0 0 0 0 0 1.2904 2.0438 6.4659 O 0 0 0 0 0 0 1.8719 1.5197 0.8049 C 0 0 2 0 0 0 2.7518 2.1102 0.5431 H 0 0 0 0 0 0 0.7087 2.1055 -0.0374 C 0 0 0 0 0 0 -0.3996 1.0896 -0.3394 C 0 0 0 0 0 0 -1.5494 1.4609 -0.5440 O 0 0 0 0 0 0 -0.0699 -0.2100 -0.3982 N 0 0 0 0 0 0 1.2187 -0.7150 -0.1520 C 0 0 0 0 0 0 2.1723 0.0742 0.4039 C 0 0 0 0 0 0 3.5382 -0.4696 0.5626 C 0 0 0 0 0 0 4.4681 0.2196 0.9776 O 0 0 0 0 0 0 3.7520 -1.8084 0.2043 N 0 0 0 0 0 0 0.7807 -2.5984 -0.9078 H 0 0 0 0 0 0 2.7849 -2.5086 -0.2818 C 0 0 0 0 0 0 1.5037 -2.0300 -0.4987 N 0 0 0 0 0 0 3.0002 -3.8181 -0.6247 N 0 0 0 0 0 0 5.1787 3.1190 4.1363 H 0 0 0 0 0 0 5.7651 2.4356 5.6475 H 0 0 0 0 0 0 5.2637 1.3549 4.3522 H 0 0 0 0 0 0 3.7611 2.0416 2.6486 H 0 0 0 0 0 0 -0.4798 1.3113 2.3539 H 0 0 0 0 0 0 -0.6955 1.5473 4.7913 H 0 0 0 0 0 0 2.1559 2.2180 6.8115 H 0 0 0 0 0 0 1.0976 2.4190 -1.0065 H 0 0 0 0 0 0 0.2955 3.0028 0.4253 H 0 0 0 0 0 0 -0.8227 -0.8390 -0.6283 H 0 0 0 0 0 0 3.9173 -4.2193 -0.4844 H 0 0 0 0 0 0 2.3355 -4.4785 -0.9911 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 18 20 1 0 0 0 18 19 2 0 0 0 20 22 2 0 0 0 21 23 1 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC04387066 > 10_S_17_5_12_11 > -15.0557 > 0.000116237 > 1 > 10_S_17_5_12_11 > 10_S_17_5_12_11 > ZINC04387066-2005 $$$$ ZINC04387066 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.4370 3.8552 4.8482 C 0 0 0 0 0 0 3.4323 3.0284 5.4174 O 0 0 0 0 0 0 2.6919 2.2297 4.5705 C 0 0 0 0 0 0 2.8899 2.1401 3.1703 C 0 0 0 0 0 0 2.0822 1.2911 2.3819 C 0 0 0 0 0 0 1.0641 0.5304 2.9982 C 0 0 0 0 0 0 0.8633 0.6122 4.3881 C 0 0 0 0 0 0 1.6759 1.4566 5.1638 C 0 0 0 0 0 0 1.4931 1.5431 6.5089 O 0 0 0 0 0 0 2.3246 1.2082 0.8790 C 0 0 2 0 0 0 3.3448 1.5504 0.6971 H 0 0 0 0 0 0 1.4047 2.1507 0.0726 C 0 0 0 0 0 0 0.0727 1.5125 -0.3301 C 0 0 0 0 0 0 -0.9287 2.2077 -0.4777 O 0 0 0 0 0 0 0.0549 0.1935 -0.5565 N 0 0 0 0 0 0 1.1433 -0.6830 -0.3529 C 0 0 0 0 0 0 2.2682 -0.2259 0.3660 C 0 0 0 0 0 0 3.2953 -1.1598 0.5885 C 0 0 0 0 0 0 4.3920 -0.8203 1.3209 O 0 0 0 0 0 0 3.2174 -2.4095 0.1126 N 0 0 0 0 0 0 4.1477 -0.3280 2.0884 H 0 0 0 0 0 0 2.1221 -2.7229 -0.5480 C 0 0 0 0 0 0 1.0848 -1.9477 -0.8048 N 0 0 0 0 0 0 2.0465 -3.9944 -1.0144 N 0 0 0 0 0 0 4.0145 4.5603 4.1309 H 0 0 0 0 0 0 4.9152 4.4357 5.6372 H 0 0 0 0 0 0 5.2119 3.2625 4.3602 H 0 0 0 0 0 0 3.6569 2.7218 2.6827 H 0 0 0 0 0 0 0.4284 -0.1206 2.4164 H 0 0 0 0 0 0 0.0856 0.0300 4.8610 H 0 0 0 0 0 0 2.1171 2.1648 6.8585 H 0 0 0 0 0 0 1.8973 2.4089 -0.8655 H 0 0 0 0 0 0 1.2409 3.0934 0.5970 H 0 0 0 0 0 0 -0.7998 -0.2094 -0.9051 H 0 0 0 0 0 0 2.9017 -4.5252 -1.0195 H 0 0 0 0 0 0 1.3466 -4.1894 -1.7097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 18 20 2 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 22 24 1 0 0 0 22 23 2 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC04387066 > 10_S_17_5_12_11 > -145.493 > 9.22861e-05 > 1 > 10_S_17_5_12_11 > 10_S_17_5_12_11 > ZINC04387066-2006 $$$$ ZINC04389412 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -3.3795 2.7533 1.7770 C 0 0 0 0 0 0 -1.9711 2.2561 1.9272 C 0 0 0 0 0 0 -0.7110 2.9097 1.7730 C 0 0 0 0 0 0 0.2316 1.9436 1.9656 C 0 0 0 0 0 0 -0.3901 0.7699 2.2395 O 0 0 0 0 0 0 -1.7766 0.9771 2.2109 N 0 0 0 0 0 0 1.7206 1.9317 1.9394 C 0 0 0 0 0 0 -0.4247 4.2589 1.4352 N 0 0 0 0 0 0 -1.1246 5.3362 1.8119 C 0 0 0 0 0 0 -2.1116 5.2853 2.5364 O 0 0 0 0 0 0 -0.6143 6.4662 1.2991 N 0 0 0 0 0 0 -1.0444 7.8069 1.5073 C 0 0 0 0 0 0 -1.7801 8.2274 2.6445 C 0 0 0 0 0 0 -2.1561 9.5774 2.7967 C 0 0 0 0 0 0 -1.7946 10.5250 1.8200 C 0 0 0 0 0 0 -1.0500 10.1118 0.7003 C 0 0 0 0 0 0 -0.6741 8.7648 0.5397 C 0 0 0 0 0 0 -0.6026 11.3066 -0.5517 S 0 0 0 0 0 0 0.3128 12.2984 0.0249 O 0 0 0 0 0 0 -0.2675 10.5836 -1.7855 O 0 0 0 0 0 0 -2.0686 12.1097 -0.8583 N 0 0 0 0 0 0 -3.7329 3.2001 2.7059 H 0 0 0 0 0 0 -3.4498 3.5068 0.9937 H 0 0 0 0 0 0 -4.0622 1.9443 1.5178 H 0 0 0 0 0 0 2.1088 1.0350 2.4227 H 0 0 0 0 0 0 2.1225 2.7974 2.4650 H 0 0 0 0 0 0 2.0874 1.9489 0.9138 H 0 0 0 0 0 0 0.4412 4.4120 0.9488 H 0 0 0 0 0 0 0.1328 6.3557 0.6362 H 0 0 0 0 0 0 -2.0637 7.5293 3.4194 H 0 0 0 0 0 0 -2.7202 9.8834 3.6661 H 0 0 0 0 0 0 -2.0745 11.5639 1.9220 H 0 0 0 0 0 0 -0.1070 8.4838 -0.3357 H 0 0 0 0 0 0 -1.8590 12.9697 -1.3604 H 0 0 0 0 0 0 -2.6627 11.5029 -1.4185 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC04389412 > -52.5964 > 0.00012143 > 1 > ZINC04389412-2007 $$$$ ZINC04389476 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 -0.0848 4.1934 -5.5983 C 0 0 0 0 0 0 -1.5581 4.4620 -4.5625 S 0 0 0 0 0 0 -2.7402 4.2880 -5.4189 O 0 0 0 0 0 0 -1.3909 5.7138 -3.8089 O 0 0 0 0 0 0 -1.5276 3.0991 -3.4081 C 0 0 0 0 0 0 -0.7084 3.1209 -2.2308 C 0 0 0 0 0 0 -0.8432 1.9486 -1.5353 C 0 0 0 0 0 0 -1.9615 0.9285 -2.3817 S 0 0 0 0 0 0 -2.2223 2.0027 -3.6472 N 0 0 0 0 0 0 -0.0671 1.4190 -0.0191 S 0 0 0 0 0 0 -0.1864 -0.0435 0.0309 O 0 0 0 0 0 0 1.2472 2.0665 0.0704 O 0 0 0 0 0 0 -1.1207 2.1020 1.2997 C 0 0 0 0 0 0 0.2264 4.1970 -1.8554 C 0 0 0 0 0 0 1.2370 4.4358 -2.5002 O 0 0 0 0 0 0 -0.1047 4.9118 -0.7875 N 0 0 0 0 0 0 -0.1643 3.2123 -6.0606 H 0 0 0 0 0 0 -0.0563 4.9690 -6.3587 H 0 0 0 0 0 0 0.8061 4.2478 -4.9768 H 0 0 0 0 0 0 -0.7313 1.7456 2.2514 H 0 0 0 0 0 0 -1.0780 3.1859 1.2715 H 0 0 0 0 0 0 -2.1383 1.7431 1.1619 H 0 0 0 0 0 0 -1.0005 4.8219 -0.3432 H 0 0 0 0 0 0 0.5295 5.6557 -0.5361 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 20 1 0 0 0 13 21 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 23 1 0 0 0 16 24 1 0 0 0 M END > ZINC04389476 > -107.914 > 9.82775e-05 > 1 > ZINC04389476-2008 $$$$ ZINC04390881 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.1491 7.9490 2.6025 C 0 0 0 0 0 0 -0.9049 7.1125 2.6169 C 0 0 0 0 0 0 0.0911 7.5069 3.3375 N 0 0 0 0 0 0 1.2100 6.7493 3.4221 N 0 0 0 0 0 0 -0.8814 5.8936 1.7859 C 0 0 0 0 0 0 -0.0468 5.8150 0.6536 C 0 0 0 0 0 0 -0.0318 4.6521 -0.1395 C 0 0 0 0 0 0 -0.8529 3.5431 0.1868 C 0 0 0 0 0 0 -1.6935 3.6274 1.3239 C 0 0 0 0 0 0 -1.7086 4.8011 2.1079 C 0 0 0 0 0 0 -2.5910 2.4654 1.7332 C 0 0 0 0 0 0 -2.1715 1.8042 3.0409 C 0 0 0 0 0 0 -1.2011 0.8601 3.1167 C 0 0 0 0 0 0 -0.8028 0.2425 4.3018 N 0 0 0 0 0 0 -1.3975 0.5902 5.3955 C 0 0 0 0 0 0 -2.4132 1.5466 5.3993 N 0 0 0 0 0 0 -2.8520 2.1812 4.2898 C 0 0 0 0 0 0 -3.7589 3.0084 4.3789 O 0 0 0 0 0 0 -1.1050 0.0696 6.6348 N 0 0 0 0 0 0 -0.4963 0.3951 2.0795 O 0 0 0 0 0 0 -0.8818 2.3802 -0.5537 O 0 0 0 0 0 0 0.0421 2.2308 -1.6206 C 0 0 0 0 0 0 -3.0053 7.3735 2.9540 H 0 0 0 0 0 0 -2.0507 8.8251 3.2445 H 0 0 0 0 0 0 -2.3658 8.2960 1.5925 H 0 0 0 0 0 0 2.0384 7.1975 3.7998 H 0 0 0 0 0 0 1.2883 5.9671 2.7788 H 0 0 0 0 0 0 0.5817 6.6544 0.3922 H 0 0 0 0 0 0 0.6194 4.6391 -0.9992 H 0 0 0 0 0 0 -2.3540 4.8612 2.9729 H 0 0 0 0 0 0 -3.6178 2.8256 1.8056 H 0 0 0 0 0 0 -2.6147 1.7008 0.9576 H 0 0 0 0 0 0 -2.8715 1.8093 6.2542 H 0 0 0 0 0 0 -1.5413 0.3299 7.5051 H 0 0 0 0 0 0 -0.3838 -0.6274 6.7526 H 0 0 0 0 0 0 0.1182 -0.2312 2.4287 H 0 0 0 0 0 0 -0.0725 1.2386 -2.0567 H 0 0 0 0 0 0 1.0720 2.3203 -1.2724 H 0 0 0 0 0 0 -0.1402 2.9606 -2.4103 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 33 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC04390881 > -8.11992 > 8.20448e-05 > 1 > ZINC04390881-2009 $$$$ ZINC04391225 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 -2.8558 3.8974 7.2048 C 0 0 0 0 0 0 -2.6440 3.3280 5.7896 C 0 0 0 0 0 0 -3.1486 4.3522 4.7467 C 0 0 0 0 0 0 -2.6692 4.0323 3.3359 C 0 0 0 0 0 0 -3.4928 4.5871 2.4300 O 0 0 0 0 0 0 -1.5911 3.2750 3.0152 C 0 0 0 0 0 0 -1.2485 3.0202 1.6552 C 0 0 0 0 0 0 0.1078 1.9018 -0.1507 C 0 0 0 0 0 0 -0.9894 0.9678 -0.7421 C 0 0 0 0 0 0 -0.6405 0.4792 -2.0252 O 0 0 0 0 0 0 1.4371 1.1058 0.0272 C 0 0 0 0 0 0 1.4750 0.4751 1.3088 O 0 0 0 0 0 0 0.3553 3.1354 -1.0732 C 0 0 0 0 0 0 -0.7660 4.0049 -1.1579 O 0 0 0 0 0 0 -0.7777 2.7038 4.1261 C 0 0 0 0 0 0 0.1850 1.9593 3.9283 O 0 0 0 0 0 0 -1.1325 3.0797 5.5697 C 0 0 0 0 0 0 -3.4451 2.0106 5.6772 C 0 0 0 0 0 0 -3.9089 4.1044 7.4011 H 0 0 0 0 0 0 -2.5150 3.1996 7.9713 H 0 0 0 0 0 0 -2.3093 4.8300 7.3525 H 0 0 0 0 0 0 -2.7777 5.3482 4.9981 H 0 0 0 0 0 0 -4.2384 4.4138 4.7849 H 0 0 0 0 0 0 -1.8728 3.4691 0.8887 H 0 0 0 0 0 0 -4.1681 5.0650 2.8958 H 0 0 0 0 0 0 -1.1578 0.1146 -0.0822 H 0 0 0 0 0 0 -1.9406 1.4951 -0.8283 H 0 0 0 0 0 0 -1.3377 -0.0731 -2.3580 H 0 0 0 0 0 0 1.5786 0.3654 -0.7625 H 0 0 0 0 0 0 2.2996 1.7722 -0.0302 H 0 0 0 0 0 0 2.2292 -0.1057 1.3491 H 0 0 0 0 0 0 1.2046 3.7190 -0.7141 H 0 0 0 0 0 0 0.6192 2.8027 -2.0791 H 0 0 0 0 0 0 -0.6298 4.6069 -1.8819 H 0 0 0 0 0 0 -0.5660 3.9761 5.8240 H 0 0 0 0 0 0 -0.7778 2.2927 6.2367 H 0 0 0 0 0 0 -3.3774 1.5565 4.6888 H 0 0 0 0 0 0 -3.0917 1.2708 6.3974 H 0 0 0 0 0 0 -4.5046 2.1724 5.8817 H 0 0 0 0 0 0 -0.2576 2.3014 1.2249 N 0 3 0 0 0 0 0.3235 1.7775 1.9021 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 17 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 24 1 0 0 0 7 40 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 13 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 17 1 0 0 0 15 16 2 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC04391225 > 43.3874 > 0.000108355 > 1 > ZINC04391225-2010 $$$$ ZINC04391225 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 -2.7656 5.0875 6.6751 C 0 0 0 0 0 0 -2.5578 4.8525 5.1671 C 0 0 0 0 0 0 -1.0595 5.0792 4.8297 C 0 0 0 0 0 0 -0.6988 4.6186 3.4124 C 0 0 0 0 0 0 -0.1293 5.3866 2.6347 O 0 0 0 0 0 0 -1.0722 3.1664 3.0647 C 0 0 0 0 0 0 -0.7574 2.8071 1.6204 C 0 0 0 0 0 0 -0.2487 1.6866 1.2818 N 0 0 0 0 0 0 0.0990 1.4186 -0.1232 C 0 0 0 0 0 0 0.8390 0.0537 -0.1363 C 0 0 0 0 0 0 1.2398 -0.3604 -1.4345 O 0 0 0 0 0 0 1.0476 2.5229 -0.6971 C 0 0 0 0 0 0 2.1166 2.8433 0.1851 O 0 0 0 0 0 0 -1.2080 1.3155 -0.9648 C 0 0 0 0 0 0 -2.1848 0.5687 -0.2610 O 0 0 0 0 0 0 -2.5574 2.9734 3.4140 C 0 0 0 0 0 0 -3.3807 2.4775 2.6434 O 0 0 0 0 0 0 -2.9748 3.3959 4.8280 C 0 0 0 0 0 0 -3.4435 5.8601 4.3969 C 0 0 0 0 0 0 -2.4882 6.1027 6.9631 H 0 0 0 0 0 0 -3.8081 4.9415 6.9621 H 0 0 0 0 0 0 -2.1645 4.4037 7.2760 H 0 0 0 0 0 0 -0.4268 4.5272 5.5253 H 0 0 0 0 0 0 -0.7959 6.1319 4.9395 H 0 0 0 0 0 0 -0.9994 3.5878 0.8933 H 0 0 0 0 0 0 -0.4888 2.5116 3.7107 H 0 0 0 0 0 0 1.7254 0.1066 0.4979 H 0 0 0 0 0 0 0.1999 -0.7217 0.2890 H 0 0 0 0 0 0 1.6284 -1.2192 -1.3609 H 0 0 0 0 0 0 1.4595 2.2088 -1.6572 H 0 0 0 0 0 0 0.4948 3.4400 -0.9027 H 0 0 0 0 0 0 2.6687 3.4896 -0.2271 H 0 0 0 0 0 0 -1.6207 2.3062 -1.1576 H 0 0 0 0 0 0 -1.0256 0.8643 -1.9410 H 0 0 0 0 0 0 -2.0387 0.7597 0.6592 H 0 0 0 0 0 0 -2.5138 2.6980 5.5275 H 0 0 0 0 0 0 -4.0534 3.2712 4.9321 H 0 0 0 0 0 0 -3.3560 5.7584 3.3144 H 0 0 0 0 0 0 -4.4983 5.7308 4.6443 H 0 0 0 0 0 0 -3.1790 6.8896 4.6427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 16 1 0 0 0 6 26 1 0 0 0 6 7 1 0 0 0 7 25 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 M END > ZINC04391225 > 41.9677 > 9.41497e-05 > 1 > ZINC04391225-2011 $$$$ ZINC04391225 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 -3.3247 3.5112 7.1667 C 0 0 0 0 0 0 -2.7816 3.5946 5.7280 C 0 0 0 0 0 0 -1.2512 3.8262 5.7890 C 0 0 0 0 0 0 -0.5740 3.6937 4.4206 C 0 0 0 0 0 0 0.2149 4.5552 4.0313 O 0 0 0 0 0 0 -0.8638 2.4114 3.6081 C 0 0 0 0 0 0 -0.2302 2.4679 2.2196 C 0 0 0 0 0 0 -0.1384 1.7578 -0.2068 C 0 0 0 0 0 0 1.1479 0.8822 -0.2188 C 0 0 0 0 0 0 1.6360 0.6588 -1.5310 O 0 0 0 0 0 0 0.1343 3.1631 -0.8298 C 0 0 0 0 0 0 1.0901 3.9282 -0.1075 O 0 0 0 0 0 0 -1.2763 1.0457 -1.0038 C 0 0 0 0 0 0 -2.0598 0.2099 -0.1447 O 0 0 0 0 0 0 -2.3868 2.1366 3.6473 C 0 0 0 0 0 0 -3.0100 1.7423 2.6586 O 0 0 0 0 0 0 -3.0901 2.2604 5.0038 C 0 0 0 0 0 0 -3.4846 4.7757 5.0180 C 0 0 0 0 0 0 -3.1322 4.4311 7.7217 H 0 0 0 0 0 0 -4.4038 3.3481 7.1795 H 0 0 0 0 0 0 -2.8681 2.6946 7.7280 H 0 0 0 0 0 0 -0.7858 3.1069 6.4639 H 0 0 0 0 0 0 -1.0331 4.8144 6.1974 H 0 0 0 0 0 0 0.6660 3.0730 2.0992 H 0 0 0 0 0 0 -0.3794 1.5996 4.1504 H 0 0 0 0 0 0 1.9374 1.3580 0.3650 H 0 0 0 0 0 0 0.9518 -0.0861 0.2447 H 0 0 0 0 0 0 2.4568 0.1840 -1.4880 H 0 0 0 0 0 0 0.4863 3.0499 -1.8571 H 0 0 0 0 0 0 -0.7886 3.7424 -0.8850 H 0 0 0 0 0 0 1.3398 4.6818 -0.6298 H 0 0 0 0 0 0 -1.9546 1.7789 -1.4438 H 0 0 0 0 0 0 -0.8855 0.4637 -1.8406 H 0 0 0 0 0 0 -2.6681 -0.2925 -0.6787 H 0 0 0 0 0 0 -2.7774 1.4162 5.6195 H 0 0 0 0 0 0 -4.1657 2.1495 4.8568 H 0 0 0 0 0 0 -3.1609 4.9125 3.9858 H 0 0 0 0 0 0 -4.5671 4.6373 4.9968 H 0 0 0 0 0 0 -3.2966 5.7174 5.5372 H 0 0 0 0 0 0 -0.6780 1.8386 1.1707 N 0 3 0 0 0 0 -1.5450 1.2713 1.2000 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 17 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 15 1 0 0 0 6 25 1 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 7 40 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 13 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC04391225 > 78.2824 > 0.000101907 > 1 > ZINC04391225-2012 $$$$ ZINC04392635 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.1068 -3.9332 1.3355 C 0 0 0 0 0 0 1.9868 -2.8573 0.5262 C 0 0 0 0 0 0 1.3511 -1.6870 0.9219 N 0 0 0 0 0 0 0.8106 -1.6121 2.2254 C 0 0 0 0 0 0 0.2404 -0.6021 2.6247 O 0 0 0 0 0 0 0.9347 -2.7098 3.0323 N 0 0 0 0 0 0 1.5353 -3.8143 2.6554 C 0 0 0 0 0 0 1.5950 -4.8167 3.5381 N 0 0 0 0 0 0 1.2832 -0.5719 -0.0458 C 0 0 1 0 0 0 1.6818 -0.9061 -1.0051 H 0 0 0 0 0 0 -0.1415 0.0104 -0.2941 C 0 0 1 0 0 0 -0.8868 -0.5702 0.2543 H 0 0 0 0 0 0 -0.1599 1.4659 0.2424 C 0 0 1 0 0 0 -0.3431 1.4340 1.3168 H 0 0 0 0 0 0 1.2356 2.0607 -0.0011 C 0 0 2 0 0 0 1.3479 2.2376 -1.0722 H 0 0 0 0 0 0 2.4134 0.7644 0.4462 S 0 0 0 0 0 0 1.5300 3.3650 0.7592 C 0 0 0 0 0 0 1.5176 3.1470 2.1564 O 0 0 0 0 0 0 -1.1888 2.2627 -0.3287 O 0 0 0 0 0 0 -0.4495 -0.0494 -1.7341 N 0 0 0 0 0 0 -1.6500 -0.0687 -2.0364 N 0 3 0 0 0 0 -2.7315 -0.2293 -2.3509 N 0 5 0 0 0 0 2.6118 -4.8189 0.9783 H 0 0 0 0 0 0 2.4137 -2.9334 -0.4630 H 0 0 0 0 0 0 2.0457 -5.6917 3.3233 H 0 0 0 0 0 0 1.1782 -4.6621 4.4450 H 0 0 0 0 0 0 2.5111 3.7464 0.4732 H 0 0 0 0 0 0 0.8039 4.1371 0.5027 H 0 0 0 0 0 0 2.0257 2.3645 2.3362 H 0 0 0 0 0 0 -1.3472 2.9904 0.2559 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 22 2 0 0 0 22 23 2 0 0 0 M CHG 2 22 1 23 -1 M END > ZINC04392635 > 9_R_17_3_11_10 > 11_R_21_9_13_12 > 13_S_20_15_11_14 > 15_R_17_13_18_16 > -14.0433 > 6.66973e-05 > 1 > 9_R_17_3_11_10 > 11_R_21_9_13_12 > 13_S_20_15_11_14 > 15_R_17_13_18_16 > 9_R_17_3_11_10 > 11_R_21_9_13_12 > 13_S_20_15_11_14 > 15_R_17_13_18_16 > ZINC04392635-2013 $$$$ ZINC04392746 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.5197 3.1319 -0.7397 C 0 0 0 0 0 0 2.8341 3.6399 -0.7637 C 0 0 0 0 0 0 3.8309 3.0383 0.0254 C 0 0 0 0 0 0 3.5285 1.9238 0.8291 C 0 0 0 0 0 0 2.2136 1.4172 0.8538 C 0 0 0 0 0 0 1.1964 2.0201 0.0796 C 0 0 0 0 0 0 -0.1002 1.4389 0.1526 N 0 0 0 0 0 0 -1.2870 1.9456 -0.2273 C 0 0 0 0 0 0 -1.4422 3.0575 -0.7251 O 0 0 0 0 0 0 -2.5046 1.0417 0.0071 C 0 0 0 0 0 0 -3.8571 1.7918 0.0770 C 0 0 2 0 0 0 -3.9825 2.3688 -0.8418 H 0 0 0 0 0 0 -3.9588 2.7925 1.2515 C 0 0 0 0 0 0 -5.4238 3.2049 1.4049 C 0 0 0 0 0 0 -6.3807 1.7080 1.0576 S 0 0 0 0 0 0 -7.4667 2.0353 0.1273 O 0 0 0 0 0 0 -6.6252 1.0002 2.3196 O 0 0 0 0 0 0 -5.0609 0.8305 0.1655 C 0 0 0 0 0 0 5.5049 3.6736 -0.0278 S 0 0 0 0 0 0 5.5339 5.0271 0.5392 O 0 0 0 0 0 0 6.4150 2.6243 0.4490 O 0 0 0 0 0 0 5.8039 3.8327 -1.6932 N 0 0 0 0 0 0 0.7821 3.6122 -1.3649 H 0 0 0 0 0 0 3.0853 4.4897 -1.3818 H 0 0 0 0 0 0 4.3069 1.4671 1.4233 H 0 0 0 0 0 0 1.9973 0.5640 1.4803 H 0 0 0 0 0 0 -0.1408 0.5330 0.5914 H 0 0 0 0 0 0 -2.5339 0.3201 -0.8100 H 0 0 0 0 0 0 -2.3564 0.4707 0.9244 H 0 0 0 0 0 0 -3.6338 2.3056 2.1722 H 0 0 0 0 0 0 -3.3200 3.6649 1.1076 H 0 0 0 0 0 0 -5.7143 3.9491 0.6645 H 0 0 0 0 0 0 -5.6824 3.5716 2.3971 H 0 0 0 0 0 0 -5.4466 0.5319 -0.8087 H 0 0 0 0 0 0 -4.8480 -0.0660 0.7455 H 0 0 0 0 0 0 6.6116 4.4405 -1.8110 H 0 0 0 0 0 0 5.9902 2.9102 -2.0793 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC04392746 > 11_R_18_13_10_12 > -60.0171 > 0.000150863 > 1 > 11_R_18_13_10_12 > 11_R_18_13_10_12 > ZINC04392746-2014 $$$$ ZINC04402322 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.2594 0.8703 0.0271 C 0 0 0 0 0 0 -0.8614 1.5038 1.2514 C 0 0 0 0 0 0 -2.0855 1.8945 1.3331 N 0 0 0 0 0 0 -2.2750 2.4082 2.5713 N 0 0 0 0 0 0 -1.1910 2.3753 3.3426 C 0 0 0 0 0 0 -1.0826 2.7760 4.5010 O 0 0 0 0 0 0 -0.1652 1.7630 2.5011 C 0 0 0 0 0 0 1.0590 1.5396 2.8688 N 0 0 0 0 0 0 1.9763 0.9930 2.0619 N 0 0 0 0 0 0 3.2399 0.7183 2.4443 C 0 0 0 0 0 0 3.6248 0.7442 3.8030 C 0 0 0 0 0 0 4.9519 0.4449 4.1819 C 0 0 0 0 0 0 5.8901 0.0967 3.1869 C 0 0 0 0 0 0 5.5239 0.0852 1.8244 C 0 0 0 0 0 0 4.1928 0.3873 1.4606 C 0 0 0 0 0 0 6.5365 -0.2860 0.7853 C 0 0 0 0 0 0 7.3939 -1.1370 0.9803 O 0 0 0 0 0 0 6.4939 0.4104 -0.3431 N 0 0 0 0 0 0 5.3598 0.4518 5.6250 C 0 0 0 0 0 0 6.2692 -0.2500 6.0498 O 0 0 0 0 0 0 4.7305 1.3174 6.4094 N 0 0 0 0 0 0 0.1192 -0.1272 0.2515 H 0 0 0 0 0 0 0.5541 1.4795 -0.3664 H 0 0 0 0 0 0 -1.0057 0.7682 -0.7614 H 0 0 0 0 0 0 -3.1778 2.7719 2.8411 H 0 0 0 0 0 0 1.7601 0.7920 1.0966 H 0 0 0 0 0 0 2.8905 0.9727 4.5612 H 0 0 0 0 0 0 6.9026 -0.1600 3.4717 H 0 0 0 0 0 0 3.9039 0.3467 0.4214 H 0 0 0 0 0 0 5.8398 1.1668 -0.4425 H 0 0 0 0 0 0 7.1907 0.2062 -1.0407 H 0 0 0 0 0 0 4.0163 1.9146 6.0273 H 0 0 0 0 0 0 5.0017 1.3591 7.3775 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC04402322 > -3.65335 > 6.10151e-05 > 1 > ZINC04402322-2015 $$$$ ZINC04410545 3D Structure written by MMmdl. 28 27 0 0 1 0 999 V2000 1.8474 6.1872 -0.7482 C 0 0 0 0 0 0 1.0795 5.6746 0.4587 C 0 0 0 0 0 0 1.5067 5.8143 1.6032 O 0 0 0 0 0 0 -0.0622 5.0727 0.1227 O 0 0 0 0 0 0 -0.8823 4.5312 1.1479 C 0 0 0 0 0 0 -1.9563 3.6033 0.5648 C 0 0 0 0 0 0 -3.1729 3.9584 0.3754 N 0 0 0 0 0 0 -3.3830 5.3229 0.7540 O 0 0 0 0 0 0 -1.5723 2.1986 0.2054 C 0 0 0 0 0 0 -0.2776 1.8143 0.3315 C 0 0 0 0 0 0 0.1801 0.5539 0.0421 O 0 0 0 0 0 0 1.4393 0.4164 -0.4217 C 0 0 0 0 0 0 2.2622 1.3165 -0.5957 O 0 0 0 0 0 0 1.7813 -1.0320 -0.7300 C 0 0 0 0 0 0 -2.5847 1.3589 -0.2659 N 0 0 0 0 0 0 -2.2854 0.1152 -0.8572 O 0 0 0 0 0 0 1.2110 6.8291 -1.3566 H 0 0 0 0 0 0 2.7168 6.7607 -0.4274 H 0 0 0 0 0 0 2.1880 5.3508 -1.3581 H 0 0 0 0 0 0 -1.3302 5.3479 1.7134 H 0 0 0 0 0 0 -0.2862 3.9803 1.8759 H 0 0 0 0 0 0 -4.2803 5.4751 0.4896 H 0 0 0 0 0 0 0.5195 2.4589 0.6768 H 0 0 0 0 0 0 1.0125 -1.4699 -1.3661 H 0 0 0 0 0 0 2.7384 -1.0926 -1.2475 H 0 0 0 0 0 0 1.8449 -1.6077 0.1926 H 0 0 0 0 0 0 -3.4804 1.7511 -0.5402 H 0 0 0 0 0 0 -2.3471 -0.5294 -0.1656 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC04410545 > 18.5385 > 6.56884e-05 > 1 > ZINC04410545-2016 $$$$ ZINC04413092 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -4.1756 1.6002 -0.3050 C 0 0 0 0 0 0 -3.7766 2.9837 0.1244 C 0 0 0 0 0 0 -2.5492 3.5791 0.3178 C 0 0 0 0 0 0 -2.7669 4.9070 0.6899 N 0 0 0 0 0 0 -4.0347 5.1387 0.7608 N 0 0 0 0 0 0 -4.6801 3.9981 0.4236 N 0 0 0 0 0 0 -6.0973 3.9652 0.4358 C 0 0 0 0 0 0 -6.9286 5.0487 0.0079 C 0 0 0 0 0 0 -8.1892 4.7339 0.1404 N 0 0 0 0 0 0 -8.1771 3.4296 0.6598 O 0 0 0 0 0 0 -6.8595 2.9742 0.8329 N 0 0 0 0 0 0 -6.5494 6.2957 -0.5124 N 0 0 0 0 0 0 -1.2260 2.9207 0.1644 C 0 0 0 0 0 0 -1.1461 1.6324 0.0898 N 0 0 0 0 0 0 0.0615 1.0272 -0.0417 N 0 0 0 0 0 0 0.0099 3.7914 0.1038 C 0 0 0 0 0 0 -4.1430 0.9114 0.5395 H 0 0 0 0 0 0 -5.1785 1.5725 -0.7287 H 0 0 0 0 0 0 -3.5032 1.2189 -1.0733 H 0 0 0 0 0 0 -5.5803 6.5729 -0.5766 H 0 0 0 0 0 0 -7.2492 6.9853 -0.7409 H 0 0 0 0 0 0 0.0477 0.0439 -0.2945 H 0 0 0 0 0 0 0.8423 1.6109 -0.3226 H 0 0 0 0 0 0 0.5511 3.6366 -0.8290 H 0 0 0 0 0 0 -0.2340 4.8517 0.1570 H 0 0 0 0 0 0 0.6775 3.5721 0.9370 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 20 1 0 0 0 12 21 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 22 1 0 0 0 15 23 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 M END > ZINC04413092 > 34.187 > 5.49002e-05 > 1 > ZINC04413092-2017 $$$$ ZINC04419831 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 2.5864 2.8134 2.0844 C 0 0 0 0 0 0 1.8034 1.7433 2.8467 C 0 0 0 0 0 0 2.1031 1.5602 4.0268 O 0 0 0 0 0 0 0.7983 1.0622 2.2426 N 0 0 0 0 0 0 -0.0614 0.1360 3.0098 C 0 0 1 0 0 0 -0.3926 0.6906 3.8904 H 0 0 0 0 0 0 -1.3220 -0.1678 2.1905 C 0 0 0 0 0 0 -1.5077 1.2048 1.0499 S 0 0 0 0 0 0 0.2933 1.3308 0.8811 C 0 0 2 0 0 0 0.4808 2.3543 0.5598 H 0 0 0 0 0 0 0.8832 0.3401 -0.1706 C 0 0 1 0 0 0 0.8441 -0.6765 0.2208 H 0 0 0 0 0 0 0.1731 0.3804 -1.5701 C 0 0 2 0 0 0 -0.6066 1.1429 -1.5855 H 0 0 0 0 0 0 -0.4413 -0.9794 -2.0013 C 0 0 2 0 0 0 0.3405 -1.7334 -2.1083 H 0 0 0 0 0 0 -1.3045 -0.9212 -3.2858 C 0 0 1 0 0 0 -2.0135 -0.0926 -3.2300 H 0 0 0 0 0 0 -0.5184 -0.8348 -4.6073 C 0 0 0 0 0 0 -1.3952 -1.1674 -5.6787 O 0 0 0 0 0 0 -2.0477 -2.1249 -3.3931 O 0 0 0 0 0 0 -1.3555 -1.4554 -1.0446 O 0 0 0 0 0 0 1.1401 0.7435 -2.5461 O 0 0 0 0 0 0 2.2572 0.6784 -0.3650 O 0 0 0 0 0 0 0.6754 -1.1286 3.5129 C 0 0 0 0 0 0 1.0928 -1.9480 2.4388 O 0 0 0 0 0 0 1.9300 3.5905 1.6958 H 0 0 0 0 0 0 3.2943 3.2981 2.7571 H 0 0 0 0 0 0 3.1650 2.3779 1.2732 H 0 0 0 0 0 0 -2.2073 -0.2896 2.8145 H 0 0 0 0 0 0 -1.2046 -1.0821 1.6083 H 0 0 0 0 0 0 -0.1169 0.1687 -4.7559 H 0 0 0 0 0 0 0.3250 -1.5273 -4.6049 H 0 0 0 0 0 0 -0.9364 -1.0320 -6.4965 H 0 0 0 0 0 0 -2.2273 -2.1674 -4.3324 H 0 0 0 0 0 0 -1.9392 -1.9982 -1.5770 H 0 0 0 0 0 0 1.9448 0.3403 -2.2302 H 0 0 0 0 0 0 2.2692 1.5302 -0.7823 H 0 0 0 0 0 0 1.5391 -0.8783 4.1292 H 0 0 0 0 0 0 0.0079 -1.7097 4.1505 H 0 0 0 0 0 0 1.6091 -2.6629 2.7820 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 25 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC04419831 > 5_R_4_7_25_6 > 9_R_8_4_11_10 > 11_R_24_9_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_R_21_15_19_18 > 25.2093 > 5.32354e-05 > 1 > 5_R_4_7_25_6 > 9_R_8_4_11_10 > 11_R_24_9_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_R_21_15_19_18 > 5_R_4_7_25_6 > 9_R_8_4_11_10 > 11_R_24_9_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_R_21_15_19_18 > ZINC04419831-2018 $$$$ ZINC04429361 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 0.2469 3.7268 1.0374 C 0 0 0 0 0 0 -0.6368 2.7236 1.0680 N 0 0 0 0 0 0 0.1337 1.7528 0.4614 C 0 0 0 0 0 0 1.4002 2.1455 0.0817 C 0 0 0 0 0 0 1.4554 3.4802 0.4603 N 0 0 0 0 0 0 2.6303 4.3974 0.2967 C 0 0 1 0 0 0 3.4331 3.9055 0.8482 H 0 0 0 0 0 0 2.9265 4.6238 -1.1991 C 0 0 1 0 0 0 2.2450 4.0416 -1.8221 H 0 0 0 0 0 0 2.7123 6.1298 -1.3786 C 0 0 1 0 0 0 2.2297 6.3526 -2.3319 H 0 0 0 0 0 0 1.8037 6.4883 -0.1925 C 0 0 1 0 0 0 0.7814 6.1943 -0.4396 H 0 0 0 0 0 0 2.3016 5.6443 0.8381 O 0 0 0 0 0 0 1.8300 7.9515 0.2716 C 0 0 0 0 0 0 0.7873 8.1468 1.2023 O 0 0 0 0 0 0 3.9691 6.8134 -1.3318 O 0 0 0 0 0 0 4.2650 4.3479 -1.5339 O 0 0 0 0 0 0 2.3574 1.3637 -0.5308 N 0 0 0 0 0 0 2.0129 0.0686 -0.7886 C 0 0 0 0 0 0 0.7477 -0.3561 -0.4224 N 0 0 0 0 0 0 -0.1746 0.3739 0.1623 C 0 0 0 0 0 0 -1.3021 -0.1889 0.4316 N 0 0 0 0 0 0 -1.0076 -1.4757 -0.0775 N 0 0 0 0 0 0 0.2125 -1.5906 -0.5906 N 0 0 0 0 0 0 0.0041 4.6948 1.4518 H 0 0 0 0 0 0 2.7902 8.2089 0.7213 H 0 0 0 0 0 0 1.6675 8.6227 -0.5724 H 0 0 0 0 0 0 0.9621 7.5878 1.9472 H 0 0 0 0 0 0 3.8280 7.7330 -1.5035 H 0 0 0 0 0 0 4.6749 5.2107 -1.4500 H 0 0 0 0 0 0 2.6966 -0.6181 -1.2662 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 22 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 M END > ZINC04429361 > 6_R_14_5_8_7 > 8_R_18_6_10_9 > 10_R_17_8_12_11 > 12_S_14_10_15_13 > 84.0456 > 0.000129191 > 1 > 6_R_14_5_8_7 > 8_R_18_6_10_9 > 10_R_17_8_12_11 > 12_S_14_10_15_13 > 6_R_14_5_8_7 > 8_R_18_6_10_9 > 10_R_17_8_12_11 > 12_S_14_10_15_13 > ZINC04429361-2019 $$$$ ZINC04430255 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.6454 4.8344 2.6779 C 0 0 0 0 0 0 -1.4822 3.3898 2.4978 N 0 0 0 0 0 0 -1.9934 2.5131 3.4836 C 0 0 0 0 0 0 -1.8292 1.1907 3.2921 C 0 0 0 0 0 0 -1.1636 0.6101 2.1440 C 0 0 0 0 0 0 -1.0576 -0.6137 2.0501 O 0 0 0 0 0 0 -0.7039 1.5297 1.2464 N 0 0 0 0 0 0 -0.8420 2.8981 1.3859 C 0 0 0 0 0 0 -0.4009 3.6708 0.5302 O 0 0 0 0 0 0 -0.0099 1.0452 0.0384 C 0 0 0 0 0 0 -2.4055 0.5562 4.3715 N 0 0 0 0 0 0 -2.4517 -0.4409 4.5226 H 0 0 0 0 0 0 -2.8920 1.5311 5.1655 C 0 0 0 0 0 0 -2.6723 2.7605 4.6777 N 0 0 0 0 0 0 -3.5517 1.2554 6.3643 N 0 0 0 0 0 0 -4.1247 2.2903 7.2266 C 0 0 0 0 0 0 -5.4154 2.8813 6.6376 C 0 0 0 0 0 0 -6.4957 1.9960 6.8552 O 0 0 0 0 0 0 -3.6707 -0.0652 6.6645 N 0 0 0 0 0 0 -4.2228 -0.3621 7.7030 O 0 0 0 0 0 0 -0.6728 5.3279 2.7001 H 0 0 0 0 0 0 -2.2205 5.2583 1.8537 H 0 0 0 0 0 0 -2.1625 5.0847 3.6042 H 0 0 0 0 0 0 0.0776 -0.0403 -0.0285 H 0 0 0 0 0 0 1.0036 1.4474 -0.0032 H 0 0 0 0 0 0 -0.5354 1.3763 -0.8588 H 0 0 0 0 0 0 -4.2899 1.9443 8.2471 H 0 0 0 0 0 0 -3.3827 3.0856 7.3067 H 0 0 0 0 0 0 -5.6438 3.8236 7.1369 H 0 0 0 0 0 0 -5.3106 3.1038 5.5748 H 0 0 0 0 0 0 -7.2737 2.3553 6.4568 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 M END > ZINC04430255 > -22.0035 > 0.000121674 > 1 > ZINC04430255-2020 $$$$ ZINC04430436 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -10.8376 5.4027 -2.7621 C 0 0 0 0 0 0 -9.4824 4.7311 -2.9987 C 0 0 0 0 0 0 -8.8051 4.5993 -1.7605 O 0 0 0 0 0 0 -7.5913 4.0271 -1.7358 C 0 0 0 0 0 0 -6.9946 3.6010 -2.7268 O 0 0 0 0 0 0 -7.0212 3.9722 -0.3138 C 0 0 0 0 0 0 -5.7264 3.1815 -0.2084 C 0 0 0 0 0 0 -5.8250 1.6389 -0.2888 C 0 0 0 0 0 0 -6.9324 1.1179 -0.4168 O 0 0 0 0 0 0 -4.6387 0.8855 -0.1962 N 0 0 0 0 0 0 -3.5305 1.5464 -0.0331 C 0 0 0 0 0 0 -2.3025 0.9107 0.0690 N 0 0 0 0 0 0 -2.3360 -0.0900 0.0028 H 0 0 0 0 0 0 -1.0868 1.5582 0.2451 C 0 0 0 0 0 0 -1.0322 2.8490 0.3281 N 0 0 0 0 0 0 -2.2260 3.5832 0.2393 C 0 0 0 0 0 0 -3.4451 3.0072 0.0618 C 0 0 0 0 0 0 -4.6087 3.7859 -0.0325 N 0 0 0 0 0 0 -2.0263 4.9400 0.3429 N 0 0 0 0 0 0 0.0446 0.7795 0.3261 N 0 0 0 0 0 0 -11.3818 5.5172 -3.6995 H 0 0 0 0 0 0 -11.4555 4.8108 -2.0866 H 0 0 0 0 0 0 -10.7129 6.3933 -2.3243 H 0 0 0 0 0 0 -8.8818 5.3266 -3.6881 H 0 0 0 0 0 0 -9.6230 3.7481 -3.4507 H 0 0 0 0 0 0 -7.7647 3.5312 0.3494 H 0 0 0 0 0 0 -6.8483 4.9907 0.0315 H 0 0 0 0 0 0 -2.8025 5.5381 0.0976 H 0 0 0 0 0 0 -1.1037 5.3174 0.1984 H 0 0 0 0 0 0 0.0987 -0.2251 0.2739 H 0 0 0 0 0 0 0.9490 1.2106 0.4588 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 7 18 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC04430436 > -4.58681 > 4.95778e-05 > 1 > ZINC04430436-2021 $$$$ ZINC04430487 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.4301 3.7556 0.7404 C 0 0 0 0 0 0 0.6021 4.8069 1.5335 N 0 0 0 0 0 0 1.9861 5.0177 1.5257 C 0 0 0 0 0 0 2.5826 4.0616 0.7189 C 0 0 0 0 0 0 1.5617 3.2429 0.2340 N 0 0 0 0 0 0 1.7010 2.0836 -0.7084 C 0 0 1 0 0 0 2.0934 2.5317 -1.6221 H 0 0 0 0 0 0 2.5971 0.9958 -0.0865 C 0 0 1 0 0 0 2.9302 1.2883 0.9112 H 0 0 0 0 0 0 1.6736 -0.2213 -0.0245 C 0 0 1 0 0 0 1.8568 -0.8139 0.8734 H 0 0 0 0 0 0 0.2785 0.4213 0.0018 C 0 0 1 0 0 0 0.1009 0.8121 1.0062 H 0 0 0 0 0 0 0.4432 1.5048 -0.9040 O 0 0 0 0 0 0 -0.8972 -0.4702 -0.4304 C 0 0 0 0 0 0 -2.1071 0.0584 0.0787 O 0 0 0 0 0 0 1.8805 -1.0505 -1.1732 O 0 0 0 0 0 0 3.6903 0.6620 -0.9094 O 0 0 0 0 0 0 3.9099 3.8228 0.3618 N 0 0 0 0 0 0 2.6422 6.1263 2.2910 C 0 0 0 0 0 0 3.8582 6.3264 2.3143 O 0 0 0 0 0 0 1.7697 6.8915 2.9580 N 0 0 0 0 0 0 2.1874 7.9739 3.7362 N 0 0 0 0 0 0 -0.5460 3.3454 0.5230 H 0 0 0 0 0 0 -0.9390 -0.5511 -1.5177 H 0 0 0 0 0 0 -0.7784 -1.4773 -0.0297 H 0 0 0 0 0 0 -2.8334 -0.3372 -0.3803 H 0 0 0 0 0 0 1.3360 -1.8195 -1.0994 H 0 0 0 0 0 0 3.3349 -0.0628 -1.4261 H 0 0 0 0 0 0 4.2211 3.0443 -0.2132 H 0 0 0 0 0 0 4.6647 4.4064 0.7049 H 0 0 0 0 0 0 0.7882 6.6500 2.8925 H 0 0 0 0 0 0 3.1626 7.8133 3.9914 H 0 0 0 0 0 0 2.1628 8.8187 3.1679 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC04430487 > 6_R_14_5_8_7 > 8_R_18_6_10_9 > 10_R_17_8_12_11 > 12_S_14_10_15_13 > 78.9458 > 7.28447e-05 > 1 > 6_R_14_5_8_7 > 8_R_18_6_10_9 > 10_R_17_8_12_11 > 12_S_14_10_15_13 > 6_R_14_5_8_7 > 8_R_18_6_10_9 > 10_R_17_8_12_11 > 12_S_14_10_15_13 > ZINC04430487-2022 $$$$ ZINC04430906 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 3.5862 6.4135 -4.0911 C 0 0 0 0 0 0 3.8670 5.1719 -3.2361 C 0 0 0 0 0 0 5.0908 5.3600 -2.5661 O 0 0 0 0 0 0 4.7758 4.8674 -1.2858 C 0 0 1 0 0 0 4.6852 3.7809 -1.3425 H 0 0 0 0 0 0 5.4363 5.2259 0.0439 C 0 0 2 0 0 0 6.1863 4.4757 0.2986 H 0 0 0 0 0 0 4.3101 5.1595 0.9544 O 0 0 0 0 0 0 3.0810 5.1083 0.2566 C 0 0 1 0 0 0 2.3042 5.7126 0.7251 H 0 0 0 0 0 0 3.4601 5.5530 -1.1450 C 0 0 2 0 0 0 3.5323 6.6423 -1.1762 H 0 0 0 0 0 0 2.8392 5.0233 -2.2903 O 0 0 0 0 0 0 2.5270 3.7125 0.2822 N 0 0 0 0 0 0 1.2242 3.3119 0.0595 C 0 0 0 0 0 0 1.2803 1.9615 0.1708 C 0 0 0 0 0 0 0.0196 1.2052 -0.0417 C 0 0 0 0 0 0 -0.0859 -0.0186 0.0242 O 0 0 0 0 0 0 -1.0306 2.0097 -0.3247 N 0 0 0 0 0 0 -1.9013 1.5358 -0.4766 H 0 0 0 0 0 0 -0.9456 3.4182 -0.4082 C 0 0 0 0 0 0 0.1400 4.1172 -0.2234 N 0 0 0 0 0 0 -2.1475 4.0108 -0.7083 N 0 0 0 0 0 0 2.5765 1.5617 0.4700 N 0 0 0 0 0 0 3.3168 2.6298 0.5470 N 0 0 0 0 0 0 6.0578 6.6360 0.0790 C 0 0 0 0 0 0 6.9456 6.7505 1.1747 O 0 0 0 0 0 0 3.9402 3.8931 -4.0802 C 0 0 0 0 0 0 4.3741 6.5375 -4.8342 H 0 0 0 0 0 0 2.6299 6.3030 -4.6027 H 0 0 0 0 0 0 3.5504 7.3064 -3.4679 H 0 0 0 0 0 0 -2.2132 5.0137 -0.8027 H 0 0 0 0 0 0 -3.0232 3.5406 -0.8693 H 0 0 0 0 0 0 6.6288 6.8094 -0.8345 H 0 0 0 0 0 0 5.2941 7.4117 0.1354 H 0 0 0 0 0 0 7.2857 7.6314 1.2077 H 0 0 0 0 0 0 4.1162 3.0241 -3.4465 H 0 0 0 0 0 0 3.0005 3.7468 -4.6130 H 0 0 0 0 0 0 4.7512 3.9705 -4.8044 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 26 34 1 0 0 0 26 35 1 0 0 0 27 36 1 0 0 0 28 37 1 0 0 0 28 38 1 0 0 0 28 39 1 0 0 0 M END > ZINC04430906 > 4_S_3_11_6_5 > 6_R_8_4_26_7 > 9_S_8_14_11_10 > 11_R_13_9_4_12 > 27.3058 > 9.50479e-05 > 1 > 4_S_3_11_6_5 > 6_R_8_4_26_7 > 9_S_8_14_11_10 > 11_R_13_9_4_12 > 4_S_3_11_6_5 > 6_R_8_4_26_7 > 9_S_8_14_11_10 > 11_R_13_9_4_12 > ZINC04430906-2023 $$$$ ZINC04430906 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 0.0209 -1.0410 1.7151 C 0 0 0 0 0 0 0.8168 -0.4569 0.5430 C 0 0 0 0 0 0 0.3668 0.8536 0.3090 O 0 0 0 0 0 0 1.5720 1.5435 0.0771 C 0 0 1 0 0 0 1.9698 1.2643 -0.9018 H 0 0 0 0 0 0 1.8471 3.0284 0.3240 C 0 0 2 0 0 0 1.8470 3.5635 -0.6269 H 0 0 0 0 0 0 3.1788 3.0012 0.8968 O 0 0 0 0 0 0 3.6542 1.6819 1.0545 C 0 0 1 0 0 0 4.3484 1.5721 1.8880 H 0 0 0 0 0 0 2.3354 0.9355 1.2038 C 0 0 2 0 0 0 1.9076 1.1641 2.1833 H 0 0 0 0 0 0 2.1813 -0.4268 0.8843 O 0 0 0 0 0 0 4.4622 1.3226 -0.1709 N 0 0 0 0 0 0 4.7357 0.1134 -0.7842 C 0 0 0 0 0 0 5.6184 0.3796 -1.7651 C 0 0 0 0 0 0 6.0994 -0.7631 -2.6192 C 0 0 0 0 0 0 6.9048 -0.5742 -3.5287 O 0 0 0 0 0 0 5.5755 -2.0420 -2.3172 N 0 0 0 0 0 0 4.7268 -2.1893 -1.3432 C 0 0 0 0 0 0 4.2704 -1.1600 -0.5339 N 0 0 0 0 0 0 3.5164 -1.2361 0.1463 H 0 0 0 0 0 0 4.2177 -3.4274 -1.0571 N 0 0 0 0 0 0 5.8949 1.7431 -1.7469 N 0 0 0 0 0 0 5.2146 2.2894 -0.7765 N 0 0 0 0 0 0 0.8697 3.6906 1.3134 C 0 0 0 0 0 0 0.9738 5.0977 1.2209 O 0 0 0 0 0 0 0.6568 -1.2843 -0.7388 C 0 0 0 0 0 0 -1.0396 -1.0727 1.4631 H 0 0 0 0 0 0 0.3622 -2.0531 1.9331 H 0 0 0 0 0 0 0.1472 -0.4269 2.6065 H 0 0 0 0 0 0 4.5148 -4.2280 -1.5972 H 0 0 0 0 0 0 3.6192 -3.6693 -0.2856 H 0 0 0 0 0 0 -0.1554 3.4127 1.0632 H 0 0 0 0 0 0 1.0526 3.3655 2.3378 H 0 0 0 0 0 0 0.3986 5.4967 1.8562 H 0 0 0 0 0 0 1.2497 -0.8600 -1.5492 H 0 0 0 0 0 0 0.9856 -2.3093 -0.5675 H 0 0 0 0 0 0 -0.3901 -1.2970 -1.0435 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 20 23 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 26 34 1 0 0 0 26 35 1 0 0 0 27 36 1 0 0 0 28 37 1 0 0 0 28 38 1 0 0 0 28 39 1 0 0 0 M END > ZINC04430906 > 4_S_3_11_6_5 > 6_R_8_4_26_7 > 9_S_8_14_11_10 > 11_R_13_9_4_12 > 19.345 > 0.000170895 > 1 > 4_S_3_11_6_5 > 6_R_8_4_26_7 > 9_S_8_14_11_10 > 11_R_13_9_4_12 > 4_S_3_11_6_5 > 6_R_8_4_26_7 > 9_S_8_14_11_10 > 11_R_13_9_4_12 > ZINC04430906-2024 $$$$ ZINC04430906 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -0.5078 -1.1746 1.0975 C 0 0 0 0 0 0 0.2138 -0.3636 0.0142 C 0 0 0 0 0 0 -0.1096 0.9964 0.1838 O 0 0 0 0 0 0 1.1470 1.5978 -0.0154 C 0 0 1 0 0 0 1.4010 1.5285 -1.0751 H 0 0 0 0 0 0 1.6403 2.9465 0.5019 C 0 0 2 0 0 0 1.5076 3.7097 -0.2663 H 0 0 0 0 0 0 3.0472 2.6692 0.7162 O 0 0 0 0 0 0 3.3101 1.2794 0.7118 C 0 0 1 0 0 0 4.0119 0.9753 1.4895 H 0 0 0 0 0 0 1.9330 0.6584 0.8355 C 0 0 2 0 0 0 1.6223 0.6527 1.8826 H 0 0 0 0 0 0 1.6020 -0.5298 0.1615 O 0 0 0 0 0 0 3.9740 0.8770 -0.5703 N 0 0 0 0 0 0 4.6696 -0.2869 -0.7888 C 0 0 0 0 0 0 5.0161 -0.1660 -2.1466 C 0 0 0 0 0 0 5.7502 -1.2421 -2.6831 C 0 0 0 0 0 0 6.1486 -1.2404 -3.9884 O 0 0 0 0 0 0 6.0574 -2.2812 -1.8740 N 0 0 0 0 0 0 5.6572 -2.2507 -0.6054 C 0 0 0 0 0 0 4.9772 -1.3190 0.0517 N 0 0 0 0 0 0 5.8610 -0.4493 -4.4210 H 0 0 0 0 0 0 6.0018 -3.3306 0.1355 N 0 0 0 0 0 0 4.5427 1.0279 -2.6634 N 0 0 0 0 0 0 3.9230 1.6502 -1.7004 N 0 0 0 0 0 0 0.9825 3.3971 1.8214 C 0 0 0 0 0 0 1.2191 4.7753 2.0361 O 0 0 0 0 0 0 -0.1819 -0.8079 -1.3997 C 0 0 0 0 0 0 -1.5865 -1.0599 0.9895 H 0 0 0 0 0 0 -0.2526 -2.2303 1.0027 H 0 0 0 0 0 0 -0.2184 -0.8314 2.0902 H 0 0 0 0 0 0 6.6588 -3.9839 -0.2602 H 0 0 0 0 0 0 5.8855 -3.2847 1.1340 H 0 0 0 0 0 0 -0.0967 3.2465 1.7646 H 0 0 0 0 0 0 1.3457 2.8204 2.6721 H 0 0 0 0 0 0 0.8362 5.0314 2.8613 H 0 0 0 0 0 0 0.3583 -0.2309 -2.1498 H 0 0 0 0 0 0 0.0559 -1.8630 -1.5367 H 0 0 0 0 0 0 -1.2520 -0.6634 -1.5491 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 23 1 0 0 0 20 21 2 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 26 34 1 0 0 0 26 35 1 0 0 0 27 36 1 0 0 0 28 37 1 0 0 0 28 38 1 0 0 0 28 39 1 0 0 0 M END > ZINC04430906 > 4_S_3_11_6_5 > 6_R_8_4_26_7 > 9_S_8_14_11_10 > 11_R_13_9_4_12 > -31.9898 > 6.79732e-05 > 1 > 4_S_3_11_6_5 > 6_R_8_4_26_7 > 9_S_8_14_11_10 > 11_R_13_9_4_12 > 4_S_3_11_6_5 > 6_R_8_4_26_7 > 9_S_8_14_11_10 > 11_R_13_9_4_12 > ZINC04430906-2025 $$$$ ZINC04440651 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.9400 1.9351 -0.2268 C 0 0 0 0 0 0 2.3364 2.5040 1.0093 C 0 0 0 0 0 0 1.7417 3.6982 1.4767 C 0 0 0 0 0 0 0.7520 4.2918 0.6745 C 0 0 0 0 0 0 0.3602 3.7354 -0.5405 C 0 0 0 0 0 0 0.9422 2.5485 -1.0187 C 0 0 0 0 0 0 -0.6728 4.5910 -1.1094 C 0 0 0 0 0 0 -1.2231 4.2556 -2.2912 O 0 0 0 0 0 0 -0.9185 5.6410 -0.2945 C 0 0 0 0 0 0 -1.8405 6.7010 -0.4796 C 0 0 0 0 0 0 -2.9167 8.8715 0.2238 C 0 0 0 0 0 0 -2.7914 9.5655 1.6164 C 0 0 0 0 0 0 -1.5346 9.2479 2.2216 O 0 0 0 0 0 0 -2.3720 9.8186 -0.8860 C 0 0 0 0 0 0 -3.1236 11.0151 -0.9777 O 0 0 0 0 0 0 -4.4058 8.4857 -0.0425 C 0 0 0 0 0 0 -4.5822 7.6972 -1.2134 O 0 0 0 0 0 0 -0.0338 5.5131 0.8863 C 0 0 0 0 0 0 0.0119 6.2935 1.8385 O 0 0 0 0 0 0 2.4062 1.0212 -0.5678 H 0 0 0 0 0 0 3.1015 2.0188 1.5997 H 0 0 0 0 0 0 2.0376 4.1397 2.4183 H 0 0 0 0 0 0 0.6371 2.1174 -1.9619 H 0 0 0 0 0 0 -2.4398 6.7102 -1.3817 H 0 0 0 0 0 0 -1.9149 4.8490 -2.5291 H 0 0 0 0 0 0 -2.9132 10.6483 1.5463 H 0 0 0 0 0 0 -3.5737 9.2213 2.2954 H 0 0 0 0 0 0 -1.4240 9.7768 3.0074 H 0 0 0 0 0 0 -1.3308 10.0795 -0.6867 H 0 0 0 0 0 0 -2.3962 9.3285 -1.8604 H 0 0 0 0 0 0 -2.7644 11.5705 -1.6596 H 0 0 0 0 0 0 -4.8147 7.9274 0.8014 H 0 0 0 0 0 0 -5.0149 9.3878 -0.1311 H 0 0 0 0 0 0 -5.5068 7.7032 -1.4414 H 0 0 0 0 0 0 -2.0444 7.6832 0.3438 N 0 3 0 0 0 0 -1.4704 7.7905 1.1994 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 9 2 0 0 0 7 8 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 24 1 0 0 0 10 35 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 16 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC04440651 > 63.9263 > 0.000193162 > 1 > ZINC04440651-2026 $$$$ ZINC04440651 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.5928 1.9046 0.7164 C 0 0 0 0 0 0 2.7246 2.7471 0.5961 C 0 0 0 0 0 0 2.5846 4.0826 0.1561 C 0 0 0 0 0 0 1.2931 4.5414 -0.1609 C 0 0 0 0 0 0 0.1807 3.7139 -0.0416 C 0 0 0 0 0 0 0.3018 2.3834 0.3990 C 0 0 0 0 0 0 -1.0313 4.4491 -0.4180 C 0 0 0 0 0 0 -2.1948 4.0504 -0.3812 O 0 0 0 0 0 0 -0.6364 5.8609 -0.8807 C 0 0 2 0 0 0 -1.3476 6.9387 -0.1019 C 0 0 0 0 0 0 -3.0334 8.8111 -0.0045 C 0 0 0 0 0 0 -3.7898 8.3738 1.2897 C 0 0 0 0 0 0 -2.9302 7.8704 2.3054 O 0 0 0 0 0 0 -2.0819 10.0096 0.2820 C 0 0 0 0 0 0 -2.7885 11.1550 0.7250 O 0 0 0 0 0 0 -4.0607 9.1922 -1.1231 C 0 0 0 0 0 0 -3.6820 8.6459 -2.3982 O 0 0 0 0 0 0 0.8785 5.8714 -0.6193 C 0 0 0 0 0 0 1.5806 6.8725 -0.7551 O 0 0 0 0 0 0 1.7191 0.8855 1.0560 H 0 0 0 0 0 0 3.7049 2.3638 0.8451 H 0 0 0 0 0 0 3.4466 4.7305 0.0664 H 0 0 0 0 0 0 -0.5660 1.7438 0.4929 H 0 0 0 0 0 0 -1.0844 7.0792 0.9438 H 0 0 0 0 0 0 -0.8282 5.9597 -1.9485 H 0 0 0 0 0 0 -4.3516 9.2180 1.6945 H 0 0 0 0 0 0 -4.5243 7.6001 1.0595 H 0 0 0 0 0 0 -3.4244 7.8019 3.1148 H 0 0 0 0 0 0 -1.3478 9.7426 1.0439 H 0 0 0 0 0 0 -1.5218 10.2758 -0.6161 H 0 0 0 0 0 0 -2.1721 11.8387 0.9587 H 0 0 0 0 0 0 -5.0540 8.8074 -0.8845 H 0 0 0 0 0 0 -4.1819 10.2737 -1.2117 H 0 0 0 0 0 0 -4.2700 9.0011 -3.0608 H 0 0 0 0 0 0 -2.2754 7.6957 -0.6119 N 0 3 0 0 0 0 -2.5928 7.6550 -1.5969 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 18 1 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 24 1 0 0 0 10 35 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 16 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC04440651 > 101.88 > 9.24328e-05 > 1 > 9_ANS_7_10_18_25 > 9_ANS_7_10_18_25 > ZINC04440651-2027 $$$$ ZINC04457342 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -1.2659 2.7461 0.0010 C 0 0 0 0 0 0 -2.3361 3.6353 0.2258 C 0 0 0 0 0 0 -3.6531 3.1427 0.2828 C 0 0 0 0 0 0 -3.9111 1.7672 0.1297 C 0 0 0 0 0 0 -2.8396 0.8790 -0.0924 C 0 0 0 0 0 0 -1.5139 1.3680 -0.1796 C 0 0 0 0 0 0 -0.4003 0.5036 -0.3537 N 0 0 0 0 0 0 -0.2125 -0.4664 -1.2868 C 0 0 0 0 0 0 -1.2292 -0.8476 -2.5582 S 0 0 0 0 0 0 0.9707 -1.0766 -1.0394 N 0 0 0 0 0 0 1.5401 -2.1800 -1.8034 C 0 0 0 0 0 0 3.0437 -2.2666 -1.5075 C 0 0 0 0 0 0 3.2779 -2.0763 -0.1196 O 0 0 0 0 0 0 -4.9963 4.2868 0.5892 S 0 0 0 0 0 0 -4.8743 5.4420 -0.3085 O 0 0 0 0 0 0 -6.2499 3.5303 0.7020 O 0 0 0 0 0 0 -4.6506 4.8510 2.1537 N 0 0 0 0 0 0 -0.2581 3.1323 -0.0455 H 0 0 0 0 0 0 -2.1619 4.6940 0.3530 H 0 0 0 0 0 0 -4.9253 1.3988 0.1820 H 0 0 0 0 0 0 -3.0421 -0.1770 -0.2023 H 0 0 0 0 0 0 0.3871 0.7073 0.2395 H 0 0 0 0 0 0 1.5246 -0.8364 -0.2283 H 0 0 0 0 0 0 1.0401 -3.1011 -1.5008 H 0 0 0 0 0 0 1.3805 -2.0601 -2.8761 H 0 0 0 0 0 0 3.4375 -3.2319 -1.8296 H 0 0 0 0 0 0 3.5813 -1.4975 -2.0648 H 0 0 0 0 0 0 4.1904 -2.2553 0.0615 H 0 0 0 0 0 0 -5.2070 5.6878 2.3132 H 0 0 0 0 0 0 -4.9013 4.1242 2.8199 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC04457342 > -27.3129 > 0.000122072 > 1 > ZINC04457342-2028 $$$$ ZINC04462716 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 6.6567 -0.7468 1.8124 C 0 0 0 0 0 0 6.2382 -0.8805 0.3375 C 0 0 2 0 0 0 6.2294 -1.9358 0.0562 H 0 0 0 0 0 0 7.2548 -0.2012 -0.5939 C 0 0 0 0 0 0 8.4583 -0.3870 -0.4637 O 0 0 0 0 0 0 6.7946 0.5971 -1.5514 N 0 0 0 0 0 0 4.9572 -0.2759 0.1425 O 0 0 0 0 0 0 3.8235 -0.9866 0.3004 C 0 0 0 0 0 0 3.7968 -2.1809 0.5963 O 0 0 0 0 0 0 2.5959 -0.1739 0.0650 C 0 0 0 0 0 0 2.6542 1.2207 -0.1739 C 0 0 0 0 0 0 1.4726 1.9563 -0.3883 C 0 0 0 0 0 0 0.2248 1.3080 -0.3716 C 0 0 0 0 0 0 0.1482 -0.0842 -0.1345 C 0 0 0 0 0 0 1.3349 -0.8129 0.0886 C 0 0 0 0 0 0 -1.0849 -0.7830 -0.0753 N 0 0 0 0 0 0 -2.2923 -0.3576 -0.4740 C 0 0 0 0 0 0 -3.2751 -1.0779 -0.3343 O 0 0 0 0 0 0 -2.4492 1.0108 -1.1440 C 0 0 0 0 0 0 -1.2357 2.2522 -0.6231 S 0 0 0 0 0 0 6.7077 0.2990 2.1166 H 0 0 0 0 0 0 5.9521 -1.2556 2.4698 H 0 0 0 0 0 0 7.6388 -1.1897 1.9830 H 0 0 0 0 0 0 5.8009 0.7441 -1.6253 H 0 0 0 0 0 0 7.4562 1.0446 -2.1644 H 0 0 0 0 0 0 3.5984 1.7459 -0.1834 H 0 0 0 0 0 0 1.5213 3.0217 -0.5613 H 0 0 0 0 0 0 1.2827 -1.8764 0.2782 H 0 0 0 0 0 0 -1.0696 -1.7176 0.2997 H 0 0 0 0 0 0 -2.3596 0.8685 -2.2207 H 0 0 0 0 0 0 -3.4522 1.3952 -0.9569 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC04462716 > 2_R_7_4_1_3 > -33.1673 > 0.000135012 > 1 > 2_R_7_4_1_3 > 2_R_7_4_1_3 > ZINC04462716-2029 $$$$ ZINC04464467 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.4299 1.3051 1.5076 C 0 0 0 0 0 0 -1.5504 1.3148 3.0040 C 0 0 0 0 0 0 -2.5519 1.9292 3.8135 C 0 0 0 0 0 0 -2.1771 1.5983 5.0891 C 0 0 0 0 0 0 -1.0164 0.8641 5.0031 N 0 0 0 0 0 0 -0.6299 0.6940 3.7248 N 0 0 0 0 0 0 -0.2267 0.2824 6.0654 C 0 0 0 0 0 0 -3.7329 2.6871 3.3650 C 0 0 0 0 0 0 -4.2219 3.7268 3.9484 N 0 0 0 0 0 0 -3.5227 4.3052 4.9536 N 0 0 0 0 0 0 -4.0245 5.2128 5.8090 C 0 0 0 0 0 0 -5.1790 5.6328 5.7378 O 0 0 0 0 0 0 -3.1011 5.7569 6.9053 C 0 0 0 0 0 0 -2.0878 4.8042 7.3263 N 0 0 2 0 0 0 -0.8323 4.8027 6.8292 N 0 0 0 0 0 0 -0.3376 3.7784 7.4926 C 0 0 0 0 0 0 -1.2208 3.1494 8.3101 N 0 0 0 0 0 0 -2.3310 3.8065 8.2039 N 0 0 0 0 0 0 0.9738 3.3424 7.3513 N 0 0 0 0 0 0 -2.2085 0.6887 1.0588 H 0 0 0 0 0 0 -1.5218 2.3119 1.1007 H 0 0 0 0 0 0 -0.4669 0.9070 1.1859 H 0 0 0 0 0 0 -2.6410 1.8112 6.0421 H 0 0 0 0 0 0 0.7878 0.6794 6.0268 H 0 0 0 0 0 0 -0.1917 -0.8006 5.9463 H 0 0 0 0 0 0 -0.6651 0.5206 7.0348 H 0 0 0 0 0 0 -4.2327 2.3292 2.4642 H 0 0 0 0 0 0 -2.5639 3.9944 5.0361 H 0 0 0 0 0 0 -2.6144 6.6631 6.5449 H 0 0 0 0 0 0 -3.6986 6.0355 7.7738 H 0 0 0 0 0 0 1.6246 3.9582 6.8899 H 0 0 0 0 0 0 1.3305 2.7123 8.0524 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC04464467 > -34.4539 > 7.7987e-05 > 1 > 14_R_18_15_13 > 14_R_18_15_13 > ZINC04464467-2030 $$$$ ZINC04464485 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.8459 -3.0233 0.8515 C 0 0 0 0 0 0 -1.1600 -2.3107 -0.3156 C 0 0 0 0 0 0 -1.2052 -0.9054 -0.3147 C 0 0 0 0 0 0 -0.9392 -0.1758 0.8895 C 0 0 0 0 0 0 -0.6134 -0.9209 2.0465 C 0 0 0 0 0 0 -0.5649 -2.3324 2.0467 C 0 0 0 0 0 0 -0.2260 -3.0719 3.2782 N 0 3 0 0 0 0 -0.2082 -4.2994 3.2379 O 0 0 0 0 0 0 0.0274 -2.4304 4.2947 O 0 5 0 0 0 0 -0.9442 1.3074 1.1077 C 0 0 0 0 0 0 -1.6592 2.2250 0.5484 N 0 0 0 0 0 0 -2.4351 1.8571 -0.4807 N 0 0 0 0 0 0 -3.3005 2.6227 -1.1505 C 0 0 0 0 0 0 -3.6198 3.7638 -0.7985 O 0 0 0 0 0 0 -3.8712 1.9856 -2.4211 C 0 0 0 0 0 0 -5.1782 2.5003 -2.7894 N 0 0 1 0 0 0 -5.3813 3.2973 -3.8656 N 0 0 0 0 0 0 -6.6869 3.4299 -3.7877 C 0 0 0 0 0 0 -7.2816 2.7467 -2.7767 N 0 0 0 0 0 0 -6.3202 2.1446 -2.1520 N 0 0 0 0 0 0 -7.4213 4.2150 -4.6726 N 0 0 0 0 0 0 -0.8163 -4.1017 0.8200 H 0 0 0 0 0 0 -1.3627 -2.8446 -1.2328 H 0 0 0 0 0 0 -0.4045 -0.3986 2.9681 H 0 0 0 0 0 0 -0.2791 1.6583 1.8960 H 0 0 0 0 0 0 -2.1575 0.9249 -0.8749 H 0 0 0 0 0 0 -3.1719 2.1519 -3.2399 H 0 0 0 0 0 0 -3.9512 0.9056 -2.2877 H 0 0 0 0 0 0 -6.8923 4.8961 -5.1908 H 0 0 0 0 0 0 -8.3435 4.4706 -4.3619 H 0 0 0 0 0 0 -1.4890 -0.3428 -1.5254 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 M CHG 3 7 1 9 -1 31 -1 M END > ZINC04464485 > -39.9617 > 0.000106617 > 1 > 16_S_20_17_15 > 16_S_20_17_15 > ZINC04464485-2031 $$$$ ZINC04466283 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.0765 0.5980 -1.0887 C 0 0 0 0 0 0 -1.3590 1.2067 0.1206 C 0 0 0 0 0 0 0.1238 0.8840 0.1170 C 0 0 0 0 0 0 1.1225 1.7789 0.0442 C 0 0 0 0 0 0 0.9680 3.1495 -0.0432 N 0 0 0 0 0 0 2.0529 4.0104 -0.1793 N 0 0 0 0 0 0 1.8843 5.3157 -0.4174 C 0 0 0 0 0 0 0.7692 5.8265 -0.5321 O 0 0 0 0 0 0 3.1664 6.0762 -0.5310 C 0 0 0 0 0 0 3.3318 7.3940 -0.8719 C 0 0 0 0 0 0 4.7040 7.5790 -0.7910 N 0 0 0 0 0 0 5.3355 6.4304 -0.4504 N 0 0 0 0 0 0 4.4290 5.5195 -0.2942 N 0 0 0 0 0 0 5.4490 8.7636 -0.9938 C 0 0 0 0 0 0 6.6276 8.8304 -1.7968 C 0 0 0 0 0 0 7.1109 10.0440 -1.7923 N 0 0 0 0 0 0 6.2297 10.7736 -0.9771 O 0 0 0 0 0 0 5.2015 9.9490 -0.4897 N 0 0 0 0 0 0 7.2440 7.8042 -2.5290 N 0 0 0 0 0 0 2.3631 8.4720 -1.2484 C 0 0 0 0 0 0 2.8814 9.0841 -2.4187 O 0 0 0 0 0 0 2.0978 10.1844 -2.8473 C 0 0 0 0 0 0 -1.6725 0.9891 -2.0232 H 0 0 0 0 0 0 -1.9728 -0.4874 -1.1069 H 0 0 0 0 0 0 -3.1419 0.8287 -1.0658 H 0 0 0 0 0 0 -1.7911 0.8149 1.0421 H 0 0 0 0 0 0 -1.5230 2.2840 0.1389 H 0 0 0 0 0 0 0.3746 -0.1660 0.1803 H 0 0 0 0 0 0 2.1526 1.4489 0.0526 H 0 0 0 0 0 0 0.0519 3.5790 -0.1276 H 0 0 0 0 0 0 2.9812 3.6239 -0.0750 H 0 0 0 0 0 0 6.7800 6.9174 -2.6614 H 0 0 0 0 0 0 7.9910 8.0334 -3.1666 H 0 0 0 0 0 0 1.3699 8.0739 -1.4523 H 0 0 0 0 0 0 2.2742 9.1953 -0.4363 H 0 0 0 0 0 0 2.5330 10.6144 -3.7494 H 0 0 0 0 0 0 1.0771 9.8771 -3.0793 H 0 0 0 0 0 0 2.0651 10.9650 -2.0860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC04466283 > 18.8526 > 0.000112373 > 1 > ZINC04466283-2032 $$$$ ZINC04466803 3D Structure written by MMmdl. 36 35 0 0 1 0 999 V2000 -2.5182 1.6066 -0.7925 C 0 0 0 0 0 0 -1.1378 2.0633 -1.3062 C 0 0 0 0 0 0 -0.8806 3.5009 -0.8124 C 0 0 0 0 0 0 -1.0827 2.0833 -2.8444 C 0 0 0 0 0 0 -1.8537 1.4251 -3.6144 N 0 0 0 0 0 0 -1.4780 1.6987 -4.9663 O 0 0 0 0 0 0 -0.1139 1.1843 -0.7229 N 0 0 0 0 0 0 0.3214 -0.0431 -1.2091 C 0 0 0 0 0 0 1.3050 -0.7802 -0.6602 C 0 0 0 0 0 0 1.6090 -2.0664 -1.1567 N 0 3 0 0 0 0 0.8432 -2.6199 -2.1997 O 0 0 0 0 0 0 2.6246 -2.8834 -0.4198 C 0 0 0 0 0 0 3.8895 -2.0717 -0.0175 C 0 0 0 0 0 0 1.9717 -3.4241 0.8745 C 0 0 0 0 0 0 3.0648 -4.0805 -1.2845 C 0 0 0 0 0 0 3.5997 -4.0713 -2.4409 N 0 0 0 0 0 0 3.7223 -2.7340 -2.9294 O 0 0 0 0 0 0 0.2286 1.2091 0.6634 O 0 5 0 0 0 0 -2.5459 1.6356 0.2974 H 0 0 0 0 0 0 -3.3198 2.2431 -1.1659 H 0 0 0 0 0 0 -2.7316 0.5806 -1.0905 H 0 0 0 0 0 0 0.1227 3.8350 -1.0769 H 0 0 0 0 0 0 -1.5990 4.2092 -1.2241 H 0 0 0 0 0 0 -0.9518 3.5546 0.2747 H 0 0 0 0 0 0 -0.2893 2.7234 -3.2420 H 0 0 0 0 0 0 -2.1815 1.2941 -5.4541 H 0 0 0 0 0 0 -0.2454 -0.3813 -2.0646 H 0 0 0 0 0 0 1.8719 -0.4359 0.1895 H 0 0 0 0 0 0 3.6967 -1.3678 0.7924 H 0 0 0 0 0 0 4.6871 -2.7267 0.3352 H 0 0 0 0 0 0 4.2904 -1.4965 -0.8526 H 0 0 0 0 0 0 1.0875 -4.0259 0.6581 H 0 0 0 0 0 0 2.6621 -4.0423 1.4500 H 0 0 0 0 0 0 1.6497 -2.6105 1.5277 H 0 0 0 0 0 0 2.8866 -5.0453 -0.8014 H 0 0 0 0 0 0 4.1573 -2.8585 -3.7679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 M CHG 2 10 1 18 -1 M END > ZINC04466803 > -44.2927 > 8.38929e-05 > 1 > ZINC04466803-2033 $$$$ ZINC04467488 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 1.6899 2.1186 2.2654 C 0 0 0 0 0 0 1.5274 1.9038 0.7453 C 0 0 2 0 0 0 1.8271 2.8217 0.2362 H 0 0 0 0 0 0 0.0874 1.5841 0.3962 C 0 0 0 0 0 0 -0.9231 2.4657 0.2706 C 0 0 0 0 0 0 -0.8361 3.8308 0.4862 N 0 0 0 0 0 0 -1.9678 4.6537 0.4120 N 0 0 0 0 0 0 -2.1388 5.6225 -0.4939 C 0 0 0 0 0 0 -3.0397 6.4386 -0.4395 O 0 0 0 0 0 0 -1.2434 5.6228 -1.4642 N 0 0 0 0 0 0 -0.0172 0.1515 0.0841 C 0 0 0 0 0 0 1.3495 -0.4760 0.1871 C 0 0 2 0 0 0 2.3271 0.7059 0.1645 C 0 0 0 0 0 0 3.5509 0.3695 0.9017 C 0 0 0 0 0 0 4.5075 0.1025 1.4931 N 0 0 0 0 0 0 2.6953 1.0329 -1.2232 C 0 0 0 0 0 0 2.9716 1.3033 -2.3119 N 0 0 0 0 0 0 1.6379 -1.4716 -0.8553 C 0 0 0 0 0 0 1.8798 -2.2537 -1.6709 N 0 0 0 0 0 0 -1.0869 -0.4596 -0.1905 N 0 0 0 0 0 0 1.4309 1.2229 2.8323 H 0 0 0 0 0 0 2.7148 2.3889 2.5252 H 0 0 0 0 0 0 1.0483 2.9251 2.6229 H 0 0 0 0 0 0 -1.9105 2.1440 -0.0370 H 0 0 0 0 0 0 0.0174 4.2745 0.8044 H 0 0 0 0 0 0 -2.6179 4.5937 1.1853 H 0 0 0 0 0 0 -0.5842 4.8678 -1.5134 H 0 0 0 0 0 0 -1.3396 6.3170 -2.1866 H 0 0 0 0 0 0 -1.9122 0.1247 -0.2028 H 0 0 0 0 0 0 1.4086 -0.9907 1.1460 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 20 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 3 0 0 0 16 17 3 0 0 0 18 19 3 0 0 0 20 29 1 0 0 0 M END > ZINC04467488 > 2_R_13_4_1_3 > -59.2748 > 0.000119272 > 1 > 2_R_13_4_1_3 > 12_S_18_11_13_30 > 2_R_13_4_1_3 > 12_S_18_11_13_30 > ZINC04467488-2034 $$$$ ZINC04469004 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 2.3855 0.6367 -0.0787 C 0 0 0 0 0 0 1.0698 1.2535 -0.0312 N 0 0 0 0 0 0 -0.0915 0.5957 -0.0540 C 0 0 0 0 0 0 -0.1651 -0.6315 -0.1198 O 0 0 0 0 0 0 -1.2580 1.5361 0.0104 C 0 0 0 0 0 0 -2.5928 1.1863 0.0181 C 0 0 0 0 0 0 -3.1443 -0.0449 -0.0262 N 0 0 0 0 0 0 -4.4688 -0.1379 -0.0068 N 0 0 0 0 0 0 -5.2436 0.9781 0.0560 C 0 0 0 0 0 0 -4.7217 2.3185 0.1087 C 0 0 0 0 0 0 -3.3270 2.3786 0.0858 N 0 0 0 0 0 0 -2.4278 3.4086 0.1251 C 0 0 0 0 0 0 -1.1751 2.9361 0.0765 N 0 0 0 0 0 0 -5.4054 3.4702 0.1673 N 0 0 0 0 0 0 -6.7352 0.7091 0.0439 C 0 0 0 0 0 0 -7.5721 1.5999 -0.0892 O 0 0 0 0 0 0 -7.1261 -0.5604 0.1902 N 0 0 0 0 0 0 3.1637 1.3989 -0.0460 H 0 0 0 0 0 0 2.5245 -0.0358 0.7690 H 0 0 0 0 0 0 2.5053 0.0594 -0.9966 H 0 0 0 0 0 0 0.9654 2.2590 0.0248 H 0 0 0 0 0 0 -2.6826 4.4572 0.1872 H 0 0 0 0 0 0 -4.9280 4.2992 -0.1397 H 0 0 0 0 0 0 -6.3960 3.4091 -0.0349 H 0 0 0 0 0 0 -6.4102 -1.2704 0.2761 H 0 0 0 0 0 0 -8.1072 -0.7865 0.1849 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 M END > ZINC04469004 > 34.9751 > 9.90029e-05 > 1 > ZINC04469004-2035 $$$$ ZINC04469553 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.1843 -2.4848 -3.0972 C 0 0 0 0 0 0 -1.0998 -1.1340 -2.5925 N 0 0 3 0 0 0 -2.1640 -0.4709 -2.1107 N 0 0 0 0 0 0 -1.5872 0.6805 -1.7978 C 0 0 0 0 0 0 -0.2437 0.7112 -2.0567 N 0 0 0 0 0 0 0.0533 -0.4396 -2.5686 N 0 0 0 0 0 0 -2.3526 1.7989 -1.1463 C 0 0 1 0 0 0 -3.4060 1.6933 -1.4112 H 0 0 0 0 0 0 -2.2319 1.7787 0.3858 C 0 0 0 0 0 0 -2.8429 2.9845 0.9398 N 0 0 0 0 0 0 -3.4091 2.9524 2.0897 C 0 0 0 0 0 0 -3.3964 1.8722 3.1175 C 0 0 0 0 0 0 -2.1880 1.2169 3.4477 C 0 0 0 0 0 0 -2.1420 0.1984 4.4264 C 0 0 0 0 0 0 -3.3313 -0.1591 5.0973 C 0 0 0 0 0 0 -4.5368 0.4975 4.7982 C 0 0 0 0 0 0 -4.5713 1.5079 3.8225 C 0 0 0 0 0 0 -0.8698 -0.4786 4.7440 N 0 3 0 0 0 0 0.1361 -0.1570 4.1168 O 0 0 0 0 0 0 -0.8673 -1.3399 5.6199 O 0 5 0 0 0 0 -1.9512 3.0926 -1.5482 O 0 0 0 0 0 0 -1.2300 -2.4618 -4.1854 H 0 0 0 0 0 0 -0.3062 -3.0497 -2.7846 H 0 0 0 0 0 0 -2.0782 -2.9736 -2.7092 H 0 0 0 0 0 0 -2.6937 0.8596 0.7551 H 0 0 0 0 0 0 -1.1759 1.7436 0.6586 H 0 0 0 0 0 0 -3.9817 3.8325 2.3950 H 0 0 0 0 0 0 -1.2776 1.5117 2.9504 H 0 0 0 0 0 0 -3.3254 -0.9323 5.8498 H 0 0 0 0 0 0 -5.4468 0.2330 5.3165 H 0 0 0 0 0 0 -2.2406 3.6190 -0.8067 H 0 0 0 0 0 0 -5.7713 2.1111 3.5854 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 21 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 31 1 0 0 0 M CHG 3 18 1 20 -1 32 -1 M END > ZINC04469553 > 7_R_21_4_9_8 > 7.7663 > 0.000170004 > 1 > 7_R_21_4_9_8 > 7_R_21_4_9_8 > ZINC04469553-2036 $$$$ ZINC04469929 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.3783 -0.5939 0.6702 C 0 0 0 0 0 0 -1.4556 -0.4804 1.7052 C 0 0 0 0 0 0 -2.7574 -0.0936 1.5192 C 0 0 0 0 0 0 -3.5507 -0.1796 3.0547 S 0 0 0 0 0 0 -2.1686 -0.6692 3.8623 N 0 0 0 0 0 0 -1.1611 -0.7887 3.0458 N 0 0 0 0 0 0 -3.5249 0.3076 0.3216 C 0 0 0 0 0 0 -3.0962 0.0488 -0.8021 O 0 0 0 0 0 0 -4.6530 1.0044 0.5332 N 0 0 0 0 0 0 -5.4756 1.4567 -0.4476 N 0 0 0 0 0 0 -6.5183 2.1562 -0.1487 C 0 0 0 0 0 0 -6.8836 2.6662 1.1919 C 0 0 0 0 0 0 -5.9168 3.2898 2.0204 C 0 0 0 0 0 0 -6.2625 3.7678 3.3004 C 0 0 0 0 0 0 -7.5888 3.6508 3.7488 C 0 0 0 0 0 0 -8.5641 3.0675 2.9253 C 0 0 0 0 0 0 -8.2207 2.5649 1.6558 C 0 0 0 0 0 0 -9.2051 1.9596 0.9226 O 0 0 0 0 0 0 -9.8598 3.0195 3.3551 O 0 0 0 0 0 0 -7.9706 4.1099 4.9694 O 0 0 0 0 0 0 -0.6247 -1.3585 -0.0667 H 0 0 0 0 0 0 0.5813 -0.8595 1.1141 H 0 0 0 0 0 0 -0.2467 0.3467 0.1356 H 0 0 0 0 0 0 -4.9440 1.2061 1.4766 H 0 0 0 0 0 0 -7.2121 2.3885 -0.9578 H 0 0 0 0 0 0 -4.9013 3.4179 1.6728 H 0 0 0 0 0 0 -5.5196 4.2374 3.9296 H 0 0 0 0 0 0 -9.7795 1.4418 1.4690 H 0 0 0 0 0 0 -10.4536 3.1246 2.6247 H 0 0 0 0 0 0 -8.8968 3.9215 5.0661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC04469929 > 4.19514 > 5.26257e-05 > 1 > ZINC04469929-2037 $$$$ ZINC04469957 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -3.0612 4.9277 1.9644 C 0 0 0 0 0 0 -2.9392 3.4759 1.8099 N 0 0 0 0 0 0 -3.1082 2.6495 2.9444 C 0 0 0 0 0 0 -2.9914 1.3194 2.7768 C 0 0 0 0 0 0 -2.7034 0.6824 1.5060 C 0 0 0 0 0 0 -2.6139 -0.5451 1.4448 O 0 0 0 0 0 0 -2.5563 1.5560 0.4682 N 0 0 0 0 0 0 -2.6648 2.9300 0.5791 C 0 0 0 0 0 0 -2.5187 3.6583 -0.4066 O 0 0 0 0 0 0 -2.2609 1.0117 -0.8705 C 0 0 0 0 0 0 -3.1957 0.7397 4.0124 N 0 0 0 0 0 0 -3.1705 -0.2518 4.2051 H 0 0 0 0 0 0 -3.4275 1.7495 4.8744 C 0 0 0 0 0 0 -3.3872 2.9542 4.2768 N 0 0 0 0 0 0 -3.6841 1.4916 6.2742 C 0 0 0 0 0 0 -3.9210 2.3502 7.2107 N 0 0 0 0 0 0 -3.9485 3.6830 6.9195 N 0 0 0 0 0 0 -4.1839 4.6778 7.8048 C 0 0 0 0 0 0 -4.2084 6.2779 7.4114 S 0 0 0 0 0 0 -4.3991 4.2332 9.0528 N 0 0 0 0 0 0 -2.1342 5.4219 1.6705 H 0 0 0 0 0 0 -3.8634 5.3126 1.3334 H 0 0 0 0 0 0 -3.2799 5.2240 2.9907 H 0 0 0 0 0 0 -2.1845 -0.0759 -0.9099 H 0 0 0 0 0 0 -1.3146 1.4094 -1.2406 H 0 0 0 0 0 0 -3.0408 1.3003 -1.5771 H 0 0 0 0 0 0 -3.6762 0.4433 6.5736 H 0 0 0 0 0 0 -3.7732 3.9227 5.9427 H 0 0 0 0 0 0 -4.3674 3.2387 9.2123 H 0 0 0 0 0 0 -4.5837 4.9039 9.7819 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC04469957 > -26.4586 > 0.00010216 > 1 > ZINC04469957-2038 $$$$ ZINC04469975 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.8988 9.3665 -0.7185 C 0 0 0 0 0 0 1.8816 7.8693 -0.7264 C 0 0 0 0 0 0 0.8727 7.0075 -0.3919 C 0 0 0 0 0 0 1.4345 5.7458 -0.6266 N 0 0 0 0 0 0 2.7174 5.8773 -1.0514 N 0 0 0 0 0 0 3.0008 7.1357 -1.1014 N 0 0 0 0 0 0 0.8750 4.4399 -0.5342 C 0 0 0 0 0 0 1.6254 3.2538 -0.2344 C 0 0 0 0 0 0 0.8339 2.2158 -0.1775 N 0 0 0 0 0 0 -0.4404 2.7219 -0.4688 O 0 0 0 0 0 0 -0.3842 4.1059 -0.6936 N 0 0 0 0 0 0 2.9955 3.1129 0.0257 N 0 0 0 0 0 0 -0.5147 7.2653 0.0625 C 0 0 0 0 0 0 -1.1183 8.2507 -0.3571 O 0 0 0 0 0 0 -1.0207 6.4539 1.0028 N 0 0 0 0 0 0 -2.3130 6.4782 1.4159 N 0 0 0 0 0 0 -2.7902 5.5126 2.1259 C 0 0 0 0 0 0 -2.0984 4.3354 2.6204 C 0 0 0 0 0 0 -2.6083 3.1913 3.1793 C 0 0 0 0 0 0 -1.4990 2.3586 3.5055 C 0 0 0 0 0 0 -0.3976 3.0722 3.1277 C 0 0 0 0 0 0 -0.7321 4.2718 2.5796 O 0 0 0 0 0 0 0.9621 2.6526 3.2827 N 0 3 0 0 0 0 1.1816 1.5270 3.7172 O 0 0 0 0 0 0 1.8364 3.4556 2.9747 O 0 5 0 0 0 0 1.6722 9.7572 0.2733 H 0 0 0 0 0 0 2.8714 9.7591 -1.0159 H 0 0 0 0 0 0 1.1555 9.7685 -1.4074 H 0 0 0 0 0 0 3.5900 3.9222 0.1397 H 0 0 0 0 0 0 3.3479 2.2392 0.3873 H 0 0 0 0 0 0 -0.4711 5.6895 1.3644 H 0 0 0 0 0 0 -3.8479 5.5612 2.3869 H 0 0 0 0 0 0 -3.6569 2.9783 3.3329 H 0 0 0 0 0 0 -1.4972 1.3784 3.9608 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC04469975 > 22.5277 > 8.92457e-05 > 1 > ZINC04469975-2039 $$$$ ZINC04470149 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.0429 1.0103 0.1985 C 0 0 0 0 0 0 0.4470 0.7341 0.2674 C 0 0 0 0 0 0 1.4491 1.6321 0.2307 C 0 0 0 0 0 0 1.3361 3.1430 0.1145 C 0 0 0 0 0 0 2.0167 3.8214 1.2106 N 0 0 0 0 0 0 1.4894 4.2032 2.4428 C 0 0 0 0 0 0 0.1373 4.0571 2.9845 C 0 0 0 0 0 0 -0.7915 3.5495 2.3630 O 0 0 0 0 0 0 0.0054 4.5416 4.2335 N 0 0 0 0 0 0 -0.9055 4.4630 4.6526 H 0 0 0 0 0 0 0.9653 5.1294 4.9941 C 0 0 0 0 0 0 0.6864 5.5224 6.1249 O 0 0 0 0 0 0 2.2184 5.2589 4.4561 N 0 0 0 0 0 0 2.4900 4.7807 3.1465 C 0 0 0 0 0 0 3.6675 4.7900 2.4117 N 0 0 0 0 0 0 3.3197 4.1978 1.2647 C 0 0 0 0 0 0 4.4401 3.9072 -0.0667 S 0 0 0 0 0 0 5.9640 4.5835 0.6811 C 0 0 0 0 0 0 7.1970 4.4959 -0.2173 C 0 0 0 0 0 0 8.2928 4.8659 0.1828 O 0 0 0 0 0 0 7.0480 4.0088 -1.4439 N 0 0 0 0 0 0 3.2897 5.8858 5.2317 C 0 0 0 0 0 0 -1.5180 0.7062 1.1315 H 0 0 0 0 0 0 -1.2846 2.0575 0.0308 H 0 0 0 0 0 0 -1.4895 0.4334 -0.6113 H 0 0 0 0 0 0 0.7077 -0.3109 0.3609 H 0 0 0 0 0 0 2.4615 1.2570 0.2874 H 0 0 0 0 0 0 1.7827 3.4526 -0.8303 H 0 0 0 0 0 0 0.3051 3.4845 0.0690 H 0 0 0 0 0 0 5.8051 5.6304 0.9423 H 0 0 0 0 0 0 6.1774 4.0517 1.6091 H 0 0 0 0 0 0 6.1288 3.7117 -1.7357 H 0 0 0 0 0 0 7.8539 3.9478 -2.0439 H 0 0 0 0 0 0 3.0070 6.8977 5.5248 H 0 0 0 0 0 0 3.4858 5.3136 6.1393 H 0 0 0 0 0 0 4.2244 5.9538 4.6749 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC04470149 > -68.5805 > 6.76983e-05 > 1 > ZINC04470149-2040 $$$$ ZINC04470161 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 5.4068 -2.0775 1.3926 C 0 0 0 0 0 0 3.9706 -1.7161 1.0514 C 0 0 0 0 0 0 3.0696 -2.5508 1.1473 O 0 0 0 0 0 0 3.8559 -0.4241 0.6554 O 0 0 0 0 0 0 2.5212 -0.0893 0.3383 N 0 0 0 0 0 0 2.4071 1.1434 -0.0354 C 0 0 0 0 0 0 1.0541 1.7525 -0.4387 C 0 0 0 0 0 0 -0.1218 1.2034 -0.4055 N 0 0 0 0 0 0 -0.1585 -0.1129 0.0867 O 0 0 0 0 0 0 -1.4002 -0.6433 0.0493 C 0 0 0 0 0 0 -2.4311 -0.0984 -0.3516 O 0 0 0 0 0 0 -1.4248 -2.0663 0.5827 C 0 0 0 0 0 0 1.1231 3.0727 -0.8966 N 0 0 0 0 0 0 0.2772 3.5289 -1.1911 H 0 0 0 0 0 0 2.2615 3.8746 -0.9664 C 0 0 0 0 0 0 3.4776 3.3368 -0.5618 C 0 0 0 0 0 0 3.5028 2.0184 -0.1134 N 0 0 0 0 0 0 4.4108 1.6775 0.1479 H 0 0 0 0 0 0 4.4422 4.2055 -0.6834 N 0 0 0 0 0 0 3.7842 5.3493 -1.1914 O 0 0 0 0 0 0 2.4008 5.1097 -1.3605 N 0 0 0 0 0 0 6.0474 -1.9375 0.5227 H 0 0 0 0 0 0 5.7705 -1.4494 2.2050 H 0 0 0 0 0 0 5.4675 -3.1199 1.7050 H 0 0 0 0 0 0 -0.4654 -2.5544 0.4101 H 0 0 0 0 0 0 -1.6245 -2.0592 1.6535 H 0 0 0 0 0 0 -2.2042 -2.6416 0.0843 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 17 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 21 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 2 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 M END > ZINC04470161 > -9.20114 > 0.000135335 > 1 > ZINC04470161-2041 $$$$ ZINC04470227 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -6.7695 -0.4862 0.4086 C 0 0 0 0 0 0 -6.1969 0.0787 1.5754 C 0 0 0 0 0 0 -6.6224 1.3668 2.0341 C 0 0 0 0 0 0 -7.6336 2.0654 1.3294 C 0 0 0 0 0 0 -8.1753 1.4777 0.1784 C 0 0 0 0 0 0 -7.7552 0.2451 -0.2687 C 0 0 0 0 0 0 -8.4318 -0.0853 -1.3967 O 0 0 0 0 0 0 -9.2935 0.9939 -1.6580 C 0 0 0 0 0 0 -9.1309 1.9618 -0.6532 O 0 0 0 0 0 0 -6.0437 2.0084 3.2265 N 0 3 0 0 0 0 -6.8257 2.4278 4.0719 O 0 0 0 0 0 0 -4.8252 2.1186 3.2987 O 0 5 0 0 0 0 -5.1621 -0.7097 2.2718 C 0 0 0 0 0 0 -3.9034 -0.6479 2.0022 N 0 0 0 0 0 0 -3.4988 0.1728 1.0014 N 0 0 0 0 0 0 -2.2853 0.7412 0.9241 C 0 0 0 0 0 0 -1.3344 0.4333 1.6390 O 0 0 0 0 0 0 -2.1272 1.8540 -0.1071 C 0 0 0 0 0 0 -3.1917 2.8233 0.0582 N 0 0 0 0 0 0 -3.3811 3.7833 0.9696 C 0 0 0 0 0 0 -4.5432 4.3875 0.7976 N 0 0 0 0 0 0 -5.0868 3.7364 -0.2963 N 0 0 0 0 0 0 -4.2944 2.7989 -0.7333 N 0 0 0 0 0 0 -2.4693 4.0505 1.9710 N 0 0 0 0 0 0 -6.4610 -1.4546 0.0404 H 0 0 0 0 0 0 -7.9648 3.0391 1.6604 H 0 0 0 0 0 0 -10.3273 0.6460 -1.6690 H 0 0 0 0 0 0 -9.0508 1.4308 -2.6279 H 0 0 0 0 0 0 -5.4885 -1.3760 3.0711 H 0 0 0 0 0 0 -4.2305 0.5090 0.3905 H 0 0 0 0 0 0 -2.1547 1.4405 -1.1152 H 0 0 0 0 0 0 -1.1683 2.3566 0.0212 H 0 0 0 0 0 0 -2.7922 4.6288 2.7320 H 0 0 0 0 0 0 -1.7784 3.3557 2.2164 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 33 1 0 0 0 24 34 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC04470227 > -6.55926 > 0.00011264 > 1 > ZINC04470227-2042 $$$$ ZINC04471000 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.4005 -0.3425 8.1284 C 0 0 0 0 0 0 -1.0798 0.9312 7.6564 C 0 0 0 0 0 0 -1.7779 1.6203 8.4032 O 0 0 0 0 0 0 -0.8383 1.2098 6.3720 O 0 0 0 0 0 0 -1.5108 2.3988 5.9657 N 0 0 0 0 0 0 -2.3050 2.3348 4.8242 C 0 0 0 0 0 0 -2.0188 1.8498 3.6551 N 0 0 0 0 0 0 -0.7175 1.4028 3.4032 C 0 0 0 0 0 0 -0.5205 0.0247 3.1788 C 0 0 0 0 0 0 0.7641 -0.4804 2.9116 C 0 0 0 0 0 0 1.8615 0.3963 2.8568 C 0 0 0 0 0 0 1.6728 1.7764 3.0609 C 0 0 0 0 0 0 0.3819 2.2996 3.3291 C 0 0 0 0 0 0 0.1334 3.6449 3.5262 O 0 0 0 0 0 0 1.2026 4.5609 3.3476 C 0 0 0 0 0 0 -3.6843 2.8656 4.9928 C 0 0 0 0 0 0 -4.0046 4.0479 5.7326 C 0 0 0 0 0 0 -5.2951 4.2419 5.7585 N 0 0 0 0 0 0 -5.8240 3.1864 5.0004 O 0 0 0 0 0 0 -4.7991 2.3461 4.5346 N 0 0 0 0 0 0 -3.1316 4.9303 6.3902 N 0 0 0 0 0 0 0.6802 -0.2538 8.0219 H 0 0 0 0 0 0 -0.6344 -0.5318 9.1758 H 0 0 0 0 0 0 -0.7412 -1.1912 7.5357 H 0 0 0 0 0 0 -1.9195 2.7627 6.8263 H 0 0 0 0 0 0 -1.3632 -0.6501 3.2162 H 0 0 0 0 0 0 0.9045 -1.5386 2.7459 H 0 0 0 0 0 0 2.8494 0.0114 2.6504 H 0 0 0 0 0 0 2.5400 2.4148 3.0029 H 0 0 0 0 0 0 1.6199 4.4965 2.3417 H 0 0 0 0 0 0 1.9934 4.3971 4.0806 H 0 0 0 0 0 0 0.8319 5.5765 3.4850 H 0 0 0 0 0 0 -2.2329 5.0818 5.9524 H 0 0 0 0 0 0 -3.5706 5.7807 6.7146 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC04471000 > 9.43086 > 8.42079e-05 > 1 > ZINC04471000-2043 $$$$ ZINC04475363 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.1869 1.1569 -0.3401 C 0 0 0 0 0 0 -0.4724 1.5604 1.1140 C 0 0 2 0 0 0 -1.2762 0.9322 1.5008 H 0 0 0 0 0 0 -0.8505 3.0535 1.2735 C 0 0 2 0 0 0 -0.0040 3.6713 0.9691 H 0 0 0 0 0 0 -1.3123 3.4435 2.6984 C 0 0 1 0 0 0 -0.6282 3.0003 3.4246 H 0 0 0 0 0 0 -1.2561 4.9915 2.9162 C 0 0 0 0 0 0 -2.1871 5.4768 3.9335 N 0 0 0 0 0 0 -3.3312 4.7757 4.2514 C 0 0 0 0 0 0 -3.5555 3.5272 3.7927 C 0 0 0 0 0 0 -4.7752 2.8207 4.1906 C 0 0 0 0 0 0 -5.0523 1.6733 3.8405 O 0 0 0 0 0 0 -5.5949 3.5316 4.9942 N 0 0 0 0 0 0 -6.4369 3.0640 5.2767 H 0 0 0 0 0 0 -5.3130 4.8317 5.4296 C 0 0 0 0 0 0 -4.2264 5.4449 5.0820 N 0 0 0 0 0 0 -6.2798 5.3772 6.2428 N 0 0 0 0 0 0 -2.6371 2.8807 2.9909 N 0 0 0 0 0 0 -1.9476 3.3559 0.4417 O 0 0 0 0 0 0 0.6967 1.2849 1.8570 O 0 0 0 0 0 0 0.1096 0.1098 -0.4088 H 0 0 0 0 0 0 0.6035 1.7641 -0.7813 H 0 0 0 0 0 0 -1.0759 1.2804 -0.9599 H 0 0 0 0 0 0 -0.2405 5.3048 3.1590 H 0 0 0 0 0 0 -1.5215 5.4983 1.9873 H 0 0 0 0 0 0 -2.1040 6.4308 4.2502 H 0 0 0 0 0 0 -6.1756 6.3101 6.6141 H 0 0 0 0 0 0 -7.1347 4.9305 6.5323 H 0 0 0 0 0 0 -2.7616 1.8778 2.9324 H 0 0 0 0 0 0 -2.7064 3.2931 1.0158 H 0 0 0 0 0 0 1.4353 1.6845 1.4225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC04475363 > 2_R_21_4_1_3 > 4_S_20_2_6_5 > 6_R_19_4_8_7 > -14.0664 > 8.20953e-05 > 1 > 2_R_21_4_1_3 > 4_S_20_2_6_5 > 6_R_19_4_8_7 > 2_R_21_4_1_3 > 4_S_20_2_6_5 > 6_R_19_4_8_7 > ZINC04475363-2044 $$$$ ZINC04475363 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.2327 1.1071 -0.3012 C 0 0 0 0 0 0 -0.4927 1.5569 1.1441 C 0 0 2 0 0 0 -1.3052 0.9572 1.5579 H 0 0 0 0 0 0 -0.8332 3.0624 1.2698 C 0 0 2 0 0 0 0.0352 3.6493 0.9664 H 0 0 0 0 0 0 -1.2961 3.4868 2.6845 C 0 0 1 0 0 0 -0.6284 3.0411 3.4243 H 0 0 0 0 0 0 -1.2295 5.0295 2.8777 C 0 0 0 0 0 0 -2.1434 5.5325 3.9061 N 0 0 0 0 0 0 -3.3168 4.8727 4.2706 C 0 0 0 0 0 0 -3.5317 3.6257 3.7915 C 0 0 0 0 0 0 -4.7345 2.8656 4.1712 C 0 0 0 0 0 0 -4.8999 1.7175 3.7563 O 0 0 0 0 0 0 -5.6545 3.4973 5.0133 N 0 0 0 0 0 0 -4.1122 6.3536 5.4611 H 0 0 0 0 0 0 -5.4060 4.6928 5.4329 C 0 0 0 0 0 0 -4.2699 5.4259 5.1106 N 0 0 0 0 0 0 -6.3040 5.3184 6.2594 N 0 0 0 0 0 0 -2.6333 2.9746 2.9749 N 0 0 0 0 0 0 -1.9059 3.3854 0.4132 O 0 0 0 0 0 0 0.6803 1.2802 1.8808 O 0 0 0 0 0 0 0.0436 0.0531 -0.3434 H 0 0 0 0 0 0 0.5626 1.6869 -0.7696 H 0 0 0 0 0 0 -1.1273 1.2285 -0.9134 H 0 0 0 0 0 0 -0.2074 5.3393 3.0977 H 0 0 0 0 0 0 -1.5067 5.5226 1.9446 H 0 0 0 0 0 0 -1.9299 6.4519 4.2603 H 0 0 0 0 0 0 -6.2346 6.2411 6.6523 H 0 0 0 0 0 0 -7.1477 4.8318 6.5266 H 0 0 0 0 0 0 -2.8250 1.9787 2.9227 H 0 0 0 0 0 0 -2.6893 3.2585 0.9403 H 0 0 0 0 0 0 1.4257 1.6078 1.4004 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC04475363 > 2_R_21_4_1_3 > 4_S_20_2_6_5 > 6_R_19_4_8_7 > -6.45647 > 9.98815e-05 > 1 > 2_R_21_4_1_3 > 4_S_20_2_6_5 > 6_R_19_4_8_7 > 2_R_21_4_1_3 > 4_S_20_2_6_5 > 6_R_19_4_8_7 > ZINC04475363-2045 $$$$ ZINC04475363 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.0946 1.0168 -0.0764 C 0 0 0 0 0 0 -0.4012 1.5431 1.2795 C 0 0 2 0 0 0 -1.2044 0.8980 1.6404 H 0 0 0 0 0 0 -0.8964 3.0108 1.2338 C 0 0 2 0 0 0 -0.0466 3.6596 1.0144 H 0 0 0 0 0 0 -1.5768 3.4725 2.5515 C 0 0 1 0 0 0 -1.0724 2.9657 3.3775 H 0 0 0 0 0 0 -1.4124 4.9969 2.8085 C 0 0 0 0 0 0 -2.2396 5.4500 3.9262 N 0 0 0 0 0 0 -3.3673 4.8126 4.2833 C 0 0 0 0 0 0 -3.7334 3.6174 3.6246 C 0 0 0 0 0 0 -4.9303 3.0377 4.0643 C 0 0 0 0 0 0 -5.3000 1.8715 3.4777 O 0 0 0 0 0 0 -5.6788 3.5805 5.0350 N 0 0 0 0 0 0 -4.5410 1.6531 2.9545 H 0 0 0 0 0 0 -5.2184 4.7035 5.5573 C 0 0 0 0 0 0 -4.1079 5.3575 5.2535 N 0 0 0 0 0 0 -5.9813 5.2547 6.5355 N 0 0 0 0 0 0 -2.9954 3.0865 2.6172 N 0 0 0 0 0 0 -1.8348 3.1571 0.1855 O 0 0 0 0 0 0 0.6820 1.4350 2.1787 O 0 0 0 0 0 0 0.4781 -0.0003 0.0125 H 0 0 0 0 0 0 0.8881 1.6422 -0.4859 H 0 0 0 0 0 0 -0.7111 0.9914 -0.8106 H 0 0 0 0 0 0 -0.3668 5.2397 3.0006 H 0 0 0 0 0 0 -1.7104 5.5532 1.9183 H 0 0 0 0 0 0 -2.0439 6.3263 4.3815 H 0 0 0 0 0 0 -5.5506 5.9583 7.1110 H 0 0 0 0 0 0 -6.6969 4.6693 6.9337 H 0 0 0 0 0 0 -3.4185 3.3538 1.7376 H 0 0 0 0 0 0 -2.5127 2.5183 0.3452 H 0 0 0 0 0 0 1.4272 1.8928 1.8195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 16 18 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC04475363 > 2_R_21_4_1_3 > 4_S_20_2_6_5 > 6_R_19_4_8_7 > -94.4474 > 7.18688e-05 > 1 > 2_R_21_4_1_3 > 4_S_20_2_6_5 > 6_R_19_4_8_7 > 2_R_21_4_1_3 > 4_S_20_2_6_5 > 6_R_19_4_8_7 > ZINC04475363-2046 $$$$ ZINC04475366 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 10.1500 2.0040 -0.1404 C 0 0 0 0 0 0 8.7861 1.4983 -0.1051 N 0 0 0 0 0 0 8.4563 0.2090 0.0021 C 0 0 0 0 0 0 9.2838 -0.6966 0.0836 O 0 0 0 0 0 0 6.9860 -0.0309 0.0121 C 0 0 0 0 0 0 6.4217 -1.2789 0.1025 C 0 0 0 0 0 0 4.6816 -1.2153 0.0875 S 0 0 0 0 0 0 4.7910 0.5407 -0.0429 C 0 0 0 0 0 0 6.0387 1.0027 -0.0700 N 0 0 0 0 0 0 3.6871 1.3779 -0.1113 N 0 0 0 0 0 0 2.4531 0.8934 -0.1096 N 0 0 0 0 0 0 1.4889 1.7435 -0.1812 C 0 0 0 0 0 0 0.0402 1.3021 -0.1933 C 0 0 1 0 0 0 -0.3961 1.5442 0.7767 H 0 0 0 0 0 0 -0.7744 2.0255 -1.3100 C 0 0 1 0 0 0 -0.2828 1.8747 -2.2737 H 0 0 0 0 0 0 -2.2594 1.5744 -1.4251 C 0 0 1 0 0 0 -2.7478 1.6785 -0.4544 H 0 0 0 0 0 0 -3.0607 2.3400 -2.4948 C 0 0 0 0 0 0 -4.3171 1.7070 -2.5802 O 0 0 0 0 0 0 -2.3359 0.2116 -1.8067 O 0 0 0 0 0 0 -0.7739 3.4166 -1.0321 O 0 0 0 0 0 0 -0.0518 -0.1044 -0.3442 O 0 0 0 0 0 0 10.6840 1.7352 0.7723 H 0 0 0 0 0 0 10.6936 1.5861 -0.9892 H 0 0 0 0 0 0 10.1514 3.0900 -0.2324 H 0 0 0 0 0 0 8.0054 2.1374 -0.1646 H 0 0 0 0 0 0 6.9432 -2.2217 0.1757 H 0 0 0 0 0 0 3.8849 2.3652 -0.1916 H 0 0 0 0 0 0 1.6851 2.8170 -0.2267 H 0 0 0 0 0 0 -3.1863 3.3930 -2.2402 H 0 0 0 0 0 0 -2.5621 2.2904 -3.4640 H 0 0 0 0 0 0 -4.1018 0.7804 -2.5028 H 0 0 0 0 0 0 -1.6433 -0.2387 -1.3195 H 0 0 0 0 0 0 -1.3505 3.5849 -0.3005 H 0 0 0 0 0 0 0.8418 -0.4235 -0.2490 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC04475366 > 13_S_23_15_12_14 > 15_S_22_17_13_16 > 17_R_21_15_19_18 > 10.0355 > 0.000166266 > 1 > 13_S_23_15_12_14 > 15_S_22_17_13_16 > 17_R_21_15_19_18 > 13_S_23_15_12_14 > 15_S_22_17_13_16 > 17_R_21_15_19_18 > ZINC04475366-2047 $$$$ ZINC04494194 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 1.7399 -8.5508 -2.7306 C 0 0 0 0 0 0 2.1408 -7.2170 -2.0898 C 0 0 0 0 0 0 1.8080 -6.0995 -2.9860 N 0 0 0 0 0 0 2.8920 -5.5572 -3.8224 C 0 0 0 0 0 0 3.8797 -4.6993 -3.0161 C 0 0 0 0 0 0 0.3345 -5.2171 -2.7525 S 0 0 0 0 0 0 -0.6667 -6.1698 -2.2516 O 0 0 0 0 0 0 0.0859 -4.4343 -3.9713 O 0 0 0 0 0 0 0.6689 -4.0422 -1.4061 C 0 0 0 0 0 0 0.4048 -4.4100 -0.0333 C 0 0 0 0 0 0 0.5261 -3.4962 0.9524 C 0 0 0 0 0 0 0.9223 -2.1133 0.6710 C 0 0 0 0 0 0 1.0489 -1.2689 1.5601 O 0 0 0 0 0 0 1.1330 -1.8062 -0.6453 N 0 0 0 0 0 0 0.9786 -2.7613 -1.6718 C 0 0 0 0 0 0 1.5478 -0.4481 -1.0348 C 0 0 0 0 0 0 0.3824 0.5488 -1.0612 C 0 0 0 0 0 0 -0.0015 0.9637 -2.1530 O 0 0 0 0 0 0 -0.1180 0.8968 0.1407 N 0 0 0 0 0 0 -1.1002 1.7633 0.4178 C 0 0 0 0 0 0 -1.7244 2.4528 -0.3758 O 0 0 0 0 0 0 -1.3696 1.8352 1.7145 N 0 0 0 0 0 0 2.2659 -8.7135 -3.6715 H 0 0 0 0 0 0 1.9725 -9.3862 -2.0701 H 0 0 0 0 0 0 0.6692 -8.5814 -2.9373 H 0 0 0 0 0 0 3.2053 -7.2205 -1.8577 H 0 0 0 0 0 0 1.6159 -7.0899 -1.1421 H 0 0 0 0 0 0 3.4193 -6.3835 -4.3004 H 0 0 0 0 0 0 2.4630 -4.9674 -4.6339 H 0 0 0 0 0 0 3.3895 -3.8371 -2.5676 H 0 0 0 0 0 0 4.3604 -5.2652 -2.2188 H 0 0 0 0 0 0 4.6694 -4.3196 -3.6650 H 0 0 0 0 0 0 0.0968 -5.4211 0.1923 H 0 0 0 0 0 0 0.3202 -3.7796 1.9737 H 0 0 0 0 0 0 1.1080 -2.3929 -2.6804 H 0 0 0 0 0 0 2.0178 -0.4577 -2.0192 H 0 0 0 0 0 0 2.3179 -0.0759 -0.3571 H 0 0 0 0 0 0 0.3064 0.4065 0.9154 H 0 0 0 0 0 0 -0.8966 1.2858 2.4116 H 0 0 0 0 0 0 -2.1043 2.4771 1.9711 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC04494194 > -47.6027 > 0.000105045 > 1 > ZINC04494194-2048 $$$$ ZINC04494200 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 0.0123 3.3355 -3.0855 C 0 0 0 0 0 0 -0.9957 3.0936 -1.9558 C 0 0 0 0 0 0 -0.8074 1.7526 -1.3806 N 0 0 0 0 0 0 -1.8035 0.7209 -1.7246 C 0 0 0 0 0 0 -3.1898 1.0016 -1.1193 C 0 0 0 0 0 0 0.2224 1.5520 0.0001 S 0 0 0 0 0 0 0.5630 0.1252 0.0986 O 0 0 0 0 0 0 1.2805 2.5689 -0.0890 O 0 0 0 0 0 0 -0.7967 1.9678 1.4436 C 0 0 0 0 0 0 -0.7579 3.2927 2.0199 C 0 0 0 0 0 0 -1.4222 3.5543 3.1657 C 0 0 0 0 0 0 -2.1992 2.5203 3.8586 C 0 0 0 0 0 0 -2.8271 2.7571 4.8907 O 0 0 0 0 0 0 -2.1899 1.2814 3.2813 N 0 0 0 0 0 0 -1.4564 1.0061 2.1090 C 0 0 0 0 0 0 -2.8856 0.1610 3.9307 C 0 0 0 0 0 0 -4.2142 -0.1524 3.2393 C 0 0 0 0 0 0 -4.2699 -0.3741 2.0357 O 0 0 0 0 0 0 -5.3093 -0.2010 3.9883 N 0 0 0 0 0 0 1.0384 3.2638 -2.7230 H 0 0 0 0 0 0 -0.1099 2.6061 -3.8865 H 0 0 0 0 0 0 -0.1165 4.3284 -3.5164 H 0 0 0 0 0 0 -2.0075 3.2135 -2.3407 H 0 0 0 0 0 0 -0.8683 3.8431 -1.1733 H 0 0 0 0 0 0 -1.8792 0.6501 -2.8101 H 0 0 0 0 0 0 -1.4465 -0.2525 -1.3853 H 0 0 0 0 0 0 -3.8743 0.1832 -1.3440 H 0 0 0 0 0 0 -3.1506 1.0904 -0.0354 H 0 0 0 0 0 0 -3.6399 1.9123 -1.5116 H 0 0 0 0 0 0 -0.1838 4.0661 1.5300 H 0 0 0 0 0 0 -1.3844 4.5447 3.5934 H 0 0 0 0 0 0 -1.4788 -0.0231 1.7779 H 0 0 0 0 0 0 -2.2589 -0.7294 3.8694 H 0 0 0 0 0 0 -3.0371 0.3264 4.9986 H 0 0 0 0 0 0 -5.2724 0.0107 4.9730 H 0 0 0 0 0 0 -6.1817 -0.4136 3.5306 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC04494200 > -28.991 > 5.42472e-05 > 1 > ZINC04494200-2049 $$$$ ZINC04501862 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -4.0407 0.0836 -0.3369 C 0 0 0 0 0 0 -4.9113 0.3389 -1.4246 C 0 0 0 0 0 0 -4.4428 -0.0040 -2.7037 C 0 0 0 0 0 0 -3.1977 -0.5638 -2.9106 C 0 0 0 0 0 0 -2.3126 -0.8305 -1.8554 C 0 0 0 0 0 0 -2.7628 -0.4973 -0.5562 C 0 0 0 0 0 0 -1.6694 -0.7799 0.8302 S 0 0 0 0 0 0 -1.4567 -2.2245 0.9794 O 0 0 0 0 0 0 -2.1176 0.0464 1.9598 O 0 0 0 0 0 0 -0.1839 -0.1199 0.2896 N 0 0 1 0 0 0 -0.0513 1.3379 0.2500 C 0 0 0 0 0 0 1.2391 1.7456 -0.4762 C 0 0 0 0 0 0 1.4186 3.2686 -0.5460 C 0 0 0 0 0 0 2.6202 3.5637 -1.2265 O 0 0 0 0 0 0 -3.0786 -0.7611 -4.2890 N 0 0 0 0 0 0 -2.2774 -1.1599 -4.7517 H 0 0 0 0 0 0 -4.1957 -0.3443 -4.9056 C 0 0 0 0 0 0 -4.4111 -0.3760 -6.1088 O 0 0 0 0 0 0 -5.0330 0.1170 -3.9631 N 0 0 0 0 0 0 -5.9512 0.4914 -4.1401 H 0 0 0 0 0 0 -4.3434 0.3289 0.6712 H 0 0 0 0 0 0 -5.8870 0.7777 -1.2737 H 0 0 0 0 0 0 -1.3359 -1.2655 -2.0089 H 0 0 0 0 0 0 0.5722 -0.5657 0.8077 H 0 0 0 0 0 0 -0.9185 1.7650 -0.2557 H 0 0 0 0 0 0 -0.0573 1.7225 1.2715 H 0 0 0 0 0 0 2.1008 1.3058 0.0281 H 0 0 0 0 0 0 1.2330 1.3373 -1.4881 H 0 0 0 0 0 0 0.5819 3.7311 -1.0718 H 0 0 0 0 0 0 1.4552 3.6979 0.4565 H 0 0 0 0 0 0 2.7353 4.5024 -1.2670 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 19 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 M END > ZINC04501862 > -13.103 > 7.10025e-05 > 1 > 10_R_7_11_24 > 10_R_7_11_24 > ZINC04501862-2050 $$$$ ZINC04509264 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 0.7576 1.1959 0.1280 C 0 0 0 0 0 0 -0.2093 1.5384 1.2753 C 0 0 1 0 0 0 -1.0972 0.9064 1.2035 H 0 0 0 0 0 0 0.4188 1.2351 2.6450 C 0 0 0 0 0 0 1.0169 0.1866 2.8521 O 0 0 0 0 0 0 0.2956 2.1432 3.6073 N 0 0 0 0 0 0 -0.5480 2.9264 1.2214 O 0 0 0 0 0 0 -1.6032 3.3559 0.5022 C 0 0 0 0 0 0 -2.3514 2.6123 -0.1309 O 0 0 0 0 0 0 -1.7785 4.8354 0.5646 C 0 0 0 0 0 0 -0.8398 5.6754 1.2001 C 0 0 0 0 0 0 -1.0419 7.0659 1.2360 C 0 0 0 0 0 0 -2.1792 7.6599 0.6404 C 0 0 0 0 0 0 -3.1400 6.8222 -0.0102 C 0 0 0 0 0 0 -2.9143 5.4235 -0.0325 C 0 0 0 0 0 0 -4.3741 7.3388 -0.6591 N 0 3 0 0 0 0 -5.2924 6.5482 -0.8577 O 0 0 0 0 0 0 -4.4375 8.5222 -0.9836 O 0 5 0 0 0 0 -2.3191 9.0037 0.7151 N 0 0 0 0 0 0 -1.4362 9.9725 1.3485 C 0 0 0 0 0 0 1.0403 0.1427 0.1547 H 0 0 0 0 0 0 1.6723 1.7860 0.1910 H 0 0 0 0 0 0 0.3000 1.3849 -0.8428 H 0 0 0 0 0 0 -0.1879 3.0033 3.4051 H 0 0 0 0 0 0 0.7034 1.9491 4.5072 H 0 0 0 0 0 0 0.0498 5.2703 1.6602 H 0 0 0 0 0 0 -0.2984 7.6723 1.7312 H 0 0 0 0 0 0 -3.6349 4.7842 -0.5242 H 0 0 0 0 0 0 -3.0995 9.3961 0.1915 H 0 0 0 0 0 0 -0.4453 9.9526 0.8927 H 0 0 0 0 0 0 -1.8387 10.9799 1.2349 H 0 0 0 0 0 0 -1.3354 9.7686 2.4154 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC04509264 > 2_S_7_4_1_3 > 0.906503 > 8.99321e-05 > 1 > 2_S_7_4_1_3 > 2_S_7_4_1_3 > ZINC04509264-2051 $$$$ ZINC04510620 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.6542 1.4922 -2.6498 C 0 0 0 0 0 0 0.1369 1.1027 -1.3887 O 0 0 0 0 0 0 0.8687 1.6429 -0.2995 C 0 0 0 0 0 0 0.1913 1.2044 1.0032 C 0 0 0 0 0 0 -0.0004 -0.2458 0.9924 N 0 0 1 0 0 0 -1.5902 -0.8734 1.1073 S 0 0 0 0 0 0 -1.4613 -2.3366 1.1247 O 0 0 0 0 0 0 -2.2652 -0.1545 2.1975 O 0 0 0 0 0 0 -2.3236 -0.3944 -0.4521 C 0 0 0 0 0 0 -3.1517 0.7586 -0.5170 C 0 0 0 0 0 0 -3.7046 1.1786 -1.7514 C 0 0 0 0 0 0 -3.3919 0.4036 -2.8801 C 0 0 0 0 0 0 -2.5958 -0.7221 -2.8082 C 0 0 0 0 0 0 -2.0378 -1.1684 -1.6014 C 0 0 0 0 0 0 -2.5014 -1.2220 -4.1098 N 0 0 0 0 0 0 -1.9866 -2.0448 -4.3797 H 0 0 0 0 0 0 -3.2013 -0.4411 -4.9475 C 0 0 0 0 0 0 -3.3104 -0.5948 -6.1557 O 0 0 0 0 0 0 -3.7511 0.5452 -4.2218 N 0 0 0 0 0 0 -4.3332 1.2792 -4.5915 H 0 0 0 0 0 0 0.6225 2.5755 -2.7728 H 0 0 0 0 0 0 1.6836 1.1546 -2.7770 H 0 0 0 0 0 0 0.0538 1.0475 -3.4441 H 0 0 0 0 0 0 0.8980 2.7323 -0.3563 H 0 0 0 0 0 0 1.8992 1.2844 -0.3291 H 0 0 0 0 0 0 -0.7692 1.7088 1.1170 H 0 0 0 0 0 0 0.7958 1.4817 1.8673 H 0 0 0 0 0 0 0.4757 -0.6818 0.2051 H 0 0 0 0 0 0 -3.3481 1.3195 0.3853 H 0 0 0 0 0 0 -4.3301 2.0568 -1.8181 H 0 0 0 0 0 0 -1.4088 -2.0440 -1.5399 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 M END > ZINC04510620 > -29.7938 > 5.55944e-05 > 1 > 5_S_6_4_28 > 5_S_6_4_28 > ZINC04510620-2052 $$$$ ZINC04511120 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.8910 1.7544 4.9283 C 0 0 0 0 0 0 -0.5107 2.2086 4.4315 C 0 0 0 0 0 0 0.2792 1.0980 3.9041 N 0 0 0 0 0 0 1.0862 0.2040 4.5420 C 0 0 0 0 0 0 1.6501 -0.6585 3.6837 N 0 0 0 0 0 0 1.1908 -0.3333 2.4355 N 0 0 0 0 0 0 0.3806 0.7070 2.6157 C 0 0 0 0 0 0 -0.4964 1.5128 1.3114 S 0 0 0 0 0 0 0.0445 0.4781 -0.0943 C 0 0 0 0 0 0 -0.5487 0.8895 -1.4411 C 0 0 0 0 0 0 -0.2662 0.2790 -2.4632 O 0 0 0 0 0 0 -1.3784 1.9261 -1.4740 N 0 0 0 0 0 0 1.3614 0.1173 5.9953 C 0 0 0 0 0 0 2.2281 -0.7804 6.6952 C 0 0 0 0 0 0 2.1986 -0.5409 7.9790 N 0 0 0 0 0 0 1.3012 0.5277 8.1190 O 0 0 0 0 0 0 0.7957 0.9176 6.8686 N 0 0 0 0 0 0 3.0336 -1.8010 6.1736 N 0 0 0 0 0 0 -1.8092 1.0227 5.7325 H 0 0 0 0 0 0 -2.4611 2.6008 5.3125 H 0 0 0 0 0 0 -2.4727 1.3034 4.1235 H 0 0 0 0 0 0 0.0455 2.7096 5.2226 H 0 0 0 0 0 0 -0.6309 2.9650 3.6560 H 0 0 0 0 0 0 -0.2276 -0.5611 0.0948 H 0 0 0 0 0 0 1.1317 0.5148 -0.1745 H 0 0 0 0 0 0 -1.5883 2.4056 -0.6113 H 0 0 0 0 0 0 -1.7733 2.2032 -2.3576 H 0 0 0 0 0 0 3.0329 -2.0027 5.1808 H 0 0 0 0 0 0 3.5850 -2.3919 6.7766 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC04511120 > -9.47763 > 0.000106665 > 1 > ZINC04511120-2053 $$$$ ZINC04516971 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 7.3800 0.6383 -0.0615 C 0 0 0 0 0 0 6.1415 1.5610 -0.0470 C 0 0 0 0 0 0 6.1732 2.4495 -1.3079 C 0 0 0 0 0 0 6.1929 2.4362 1.2226 C 0 0 0 0 0 0 4.8458 0.7175 -0.0414 C 0 0 0 0 0 0 4.8813 -0.5106 -0.0488 O 0 0 0 0 0 0 3.6884 1.3875 -0.0281 N 0 0 0 0 0 0 2.3843 0.7440 -0.0213 C 0 0 0 0 0 0 1.2631 1.7891 -0.0067 C 0 0 0 0 0 0 -0.0413 1.1467 0.0001 N 0 0 0 0 0 0 -1.2083 1.8062 0.0131 C 0 0 0 0 0 0 -1.2614 3.0369 0.0205 O 0 0 0 0 0 0 -2.4190 0.9241 0.0179 C 0 0 0 0 0 0 -3.7963 1.3173 0.0311 C 0 0 0 0 0 0 -4.5822 0.2742 0.0316 N 0 0 0 0 0 0 -3.7109 -0.8224 0.0184 O 0 0 0 0 0 0 -2.3751 -0.3914 0.0101 N 0 0 0 0 0 0 -4.3314 2.6122 0.0427 N 0 0 0 0 0 0 7.3886 -0.0044 -0.9433 H 0 0 0 0 0 0 8.3077 1.2106 -0.0656 H 0 0 0 0 0 0 7.4022 -0.0137 0.8132 H 0 0 0 0 0 0 5.3616 3.1773 -1.3199 H 0 0 0 0 0 0 7.1074 3.0081 -1.3731 H 0 0 0 0 0 0 6.0897 1.8497 -2.2158 H 0 0 0 0 0 0 6.1234 1.8270 2.1253 H 0 0 0 0 0 0 7.1281 2.9940 1.2792 H 0 0 0 0 0 0 5.3818 3.1640 1.2548 H 0 0 0 0 0 0 3.7347 2.3939 -0.0227 H 0 0 0 0 0 0 2.3129 0.0946 0.8537 H 0 0 0 0 0 0 2.2989 0.1043 -0.9022 H 0 0 0 0 0 0 1.3364 2.4375 -0.8822 H 0 0 0 0 0 0 1.3504 2.4278 0.8746 H 0 0 0 0 0 0 -0.0951 0.1371 -0.0051 H 0 0 0 0 0 0 -3.7258 3.4232 0.0424 H 0 0 0 0 0 0 -5.3284 2.7634 0.0515 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC04516971 > -0.830273 > 8.10445e-05 > 1 > ZINC04516971-2054 $$$$ ZINC04516972 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 6.9328 0.7392 0.3842 C 0 0 0 0 0 0 5.9061 1.7351 -0.1795 C 0 0 0 0 0 0 6.3502 2.2757 -1.5485 C 0 0 0 0 0 0 4.5257 1.0765 -0.2880 C 0 0 0 0 0 0 4.3608 0.0943 -1.0073 O 0 0 0 0 0 0 3.5321 1.6212 0.4225 N 0 0 0 0 0 0 2.1668 1.1140 0.4494 C 0 0 0 0 0 0 1.4076 1.4640 -0.8443 C 0 0 0 0 0 0 0.0332 0.9840 -0.8043 N 0 0 0 0 0 0 -0.9699 1.5631 -0.1280 C 0 0 0 0 0 0 -0.7995 2.5749 0.5544 O 0 0 0 0 0 0 -2.2931 0.8754 -0.2714 C 0 0 0 0 0 0 -3.5445 1.2407 0.3221 C 0 0 0 0 0 0 -4.4895 0.4087 -0.0252 N 0 0 0 0 0 0 -3.8522 -0.5188 -0.8591 O 0 0 0 0 0 0 -2.4906 -0.2063 -0.9950 N 0 0 0 0 0 0 -3.8231 2.3201 1.1710 N 0 0 0 0 0 0 7.0665 -0.1133 -0.2837 H 0 0 0 0 0 0 7.9062 1.2106 0.5196 H 0 0 0 0 0 0 6.6165 0.3506 1.3530 H 0 0 0 0 0 0 5.8385 2.5769 0.5107 H 0 0 0 0 0 0 7.3057 2.7952 -1.4758 H 0 0 0 0 0 0 6.4649 1.4695 -2.2748 H 0 0 0 0 0 0 5.6214 2.9799 -1.9515 H 0 0 0 0 0 0 3.7414 2.4276 0.9901 H 0 0 0 0 0 0 1.6649 1.5465 1.3157 H 0 0 0 0 0 0 2.1805 0.0329 0.6034 H 0 0 0 0 0 0 1.8981 1.0120 -1.7076 H 0 0 0 0 0 0 1.4149 2.5428 -1.0116 H 0 0 0 0 0 0 -0.2012 0.1556 -1.3344 H 0 0 0 0 0 0 -3.0980 2.9788 1.4255 H 0 0 0 0 0 0 -4.7579 2.4874 1.5098 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 M END > ZINC04516972 > -6.06603 > 9.28699e-05 > 1 > ZINC04516972-2055 $$$$ ZINC04530571 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -4.8376 6.4058 -1.5673 C 0 0 0 0 0 0 -3.6329 6.7149 -0.7025 C 0 0 0 0 0 0 -2.4803 5.9000 -0.7364 C 0 0 0 0 0 0 -1.3825 6.2541 0.0820 C 0 0 0 0 0 0 -1.5066 7.3771 0.9300 C 0 0 0 0 0 0 -2.7074 8.1121 0.8824 C 0 0 0 0 0 0 -3.7472 7.7976 0.0860 N 0 0 0 0 0 0 -0.3810 7.8278 1.8456 C 0 0 0 0 0 0 -0.1212 6.9081 2.8861 O 0 0 0 0 0 0 -0.1751 5.4172 0.0944 C 0 0 0 0 0 0 0.7174 5.2554 -0.9088 C 0 0 0 0 0 0 1.7906 4.2610 -0.7650 C 0 0 0 0 0 0 1.9950 3.5950 0.2502 O 0 0 0 0 0 0 2.5860 4.0734 -1.8300 N 0 0 0 0 0 0 2.5153 4.7187 -3.0012 C 0 0 0 0 0 0 3.2827 4.4662 -3.9217 O 0 0 0 0 0 0 1.5746 5.6654 -3.1095 N 0 0 0 0 0 0 0.6858 6.0251 -2.1692 C 0 0 0 0 0 0 -0.0571 6.9760 -2.4124 O 0 0 0 0 0 0 -2.4237 4.7929 -1.5425 O 0 0 0 0 0 0 -5.2381 5.4230 -1.3201 H 0 0 0 0 0 0 -5.6296 7.1406 -1.4177 H 0 0 0 0 0 0 -4.5588 6.4211 -2.6207 H 0 0 0 0 0 0 -2.8413 8.9860 1.5030 H 0 0 0 0 0 0 0.5248 7.9711 1.2546 H 0 0 0 0 0 0 -0.6226 8.7967 2.2852 H 0 0 0 0 0 0 0.5651 7.2514 3.4398 H 0 0 0 0 0 0 -0.0756 4.8112 0.9834 H 0 0 0 0 0 0 3.3050 3.3737 -1.7387 H 0 0 0 0 0 0 1.5373 6.1728 -3.9789 H 0 0 0 0 0 0 -3.2065 4.6673 -2.0564 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 20 31 1 0 0 0 M END > ZINC04530571 > -88.6853 > 6.12404e-05 > 1 > ZINC04530571-2056 $$$$ ZINC04533229 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.0753 1.8456 -0.8287 C 0 0 0 0 0 0 -0.8024 2.4229 -0.4203 N 0 0 0 0 0 0 -0.5191 3.7718 -0.2306 C 0 0 0 0 0 0 -1.3795 4.9438 -0.3814 C 0 0 0 0 0 0 -2.5568 4.8716 -0.7241 O 0 0 0 0 0 0 -0.7547 6.1047 -0.1087 N 0 0 0 0 0 0 -1.3023 6.9438 -0.1968 H 0 0 0 0 0 0 0.5391 6.2720 0.2734 C 0 0 0 0 0 0 0.9661 7.4045 0.4873 O 0 0 0 0 0 0 1.3189 5.1525 0.4040 N 0 0 0 0 0 0 0.7760 3.8656 0.1449 C 0 0 0 0 0 0 1.3599 2.6075 0.2063 N 0 0 0 0 0 0 0.3643 1.7859 -0.1443 C 0 0 0 0 0 0 0.5362 0.0333 -0.2463 S 0 0 0 0 0 0 2.2873 -0.1199 0.2543 C 0 0 0 0 0 0 2.8260 -1.5505 0.2903 C 0 0 0 0 0 0 3.9664 -1.7662 0.6972 O 0 0 0 0 0 0 2.0222 -2.5349 -0.1345 N 0 0 0 0 0 0 2.4556 -3.8598 -0.1433 N 0 0 0 0 0 0 2.7190 5.2753 0.8121 C 0 0 0 0 0 0 -2.8610 2.1676 -0.1448 H 0 0 0 0 0 0 -2.3238 2.1837 -1.8350 H 0 0 0 0 0 0 -2.0432 0.7570 -0.8249 H 0 0 0 0 0 0 2.9087 0.4576 -0.4308 H 0 0 0 0 0 0 2.4157 0.3156 1.2457 H 0 0 0 0 0 0 1.0928 -2.3122 -0.4671 H 0 0 0 0 0 0 3.4750 -3.8483 -0.1993 H 0 0 0 0 0 0 2.2153 -4.2920 0.7469 H 0 0 0 0 0 0 3.2714 5.8869 0.0976 H 0 0 0 0 0 0 2.7900 5.7520 1.7906 H 0 0 0 0 0 0 3.2211 4.3100 0.8780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC04533229 > -44.3659 > 0.000163799 > 1 > ZINC04533229-2057 $$$$ ZINC04578575 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 4.6109 3.2935 1.5019 C 0 0 0 0 0 0 3.7487 2.8218 0.3183 C 0 0 0 0 0 0 2.6058 3.7017 0.0653 N 0 0 0 0 0 0 2.9199 5.1339 0.0182 C 0 0 0 0 0 0 3.7879 5.5909 1.2034 C 0 0 0 0 0 0 5.9301 5.2004 2.4024 C 0 0 0 0 0 0 7.3601 4.8156 1.9922 C 0 0 0 0 0 0 7.4672 5.0376 0.5952 O 0 0 0 0 0 0 1.4801 3.1967 -0.5943 C 0 0 0 0 0 0 1.5008 2.1358 -1.3424 N 0 0 0 0 0 0 0.2179 1.7925 -1.8693 O 0 0 0 0 0 0 0.2190 3.9683 -0.3602 C 0 0 0 0 0 0 -0.6140 4.5312 -1.3780 C 0 0 0 0 0 0 -1.5882 5.2170 -0.8432 N 0 0 0 0 0 0 -1.3987 5.0835 0.5407 O 0 0 0 0 0 0 -0.2581 4.3109 0.8141 N 0 0 0 0 0 0 -0.4517 4.4654 -2.7664 N 0 0 0 0 0 0 4.0611 3.1460 2.4337 H 0 0 0 0 0 0 5.5059 2.6729 1.5638 H 0 0 0 0 0 0 3.4029 1.8042 0.5148 H 0 0 0 0 0 0 4.3511 2.7679 -0.5905 H 0 0 0 0 0 0 3.4384 5.3348 -0.9213 H 0 0 0 0 0 0 2.0169 5.7462 -0.0072 H 0 0 0 0 0 0 3.1952 5.5738 2.1204 H 0 0 0 0 0 0 4.0924 6.6269 1.0441 H 0 0 0 0 0 0 5.8847 6.2896 2.4630 H 0 0 0 0 0 0 5.6769 4.8253 3.3959 H 0 0 0 0 0 0 8.0937 5.4163 2.5344 H 0 0 0 0 0 0 7.5752 3.7684 2.2132 H 0 0 0 0 0 0 8.3866 5.0014 0.3430 H 0 0 0 0 0 0 0.3587 0.9168 -2.2101 H 0 0 0 0 0 0 -0.0632 3.5748 -3.0566 H 0 0 0 0 0 0 -1.2749 4.7277 -3.2886 H 0 0 0 0 0 0 4.9786 4.7239 1.3694 N 0 3 0 0 0 0 5.5507 4.8138 0.5309 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 4 23 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 31 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC04578575 > 69.9562 > 8.86975e-05 > 1 > ZINC04578575-2058 $$$$ ZINC04586790 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.0703 -3.0673 2.4095 C 0 0 0 0 0 0 0.8658 -2.4988 0.1753 C 0 0 2 0 0 0 0.1796 -2.9180 -0.5626 H 0 0 0 0 0 0 1.9427 -3.4892 0.5221 C 0 0 0 0 0 0 1.9135 -4.3099 1.5861 C 0 0 0 0 0 0 0.8520 -4.1739 2.4683 N 0 0 0 0 0 0 2.9519 -5.1352 1.9738 N 0 0 0 0 0 0 3.1058 -3.2074 -0.1747 N 0 0 0 0 0 0 2.9711 -2.0344 -0.7004 C 0 0 0 0 0 0 1.6954 -1.4354 -0.4048 N 0 0 0 0 0 0 1.1062 -0.2927 -1.1566 C 0 0 2 0 0 0 0.8380 -0.6005 -2.1679 H 0 0 0 0 0 0 1.9924 0.9447 -1.1920 C 0 0 0 0 0 0 3.0908 1.0522 -1.7312 O 0 0 0 0 0 0 1.3207 2.0899 -0.4768 C 0 0 2 0 0 0 1.9987 2.5180 0.2624 H 0 0 0 0 0 0 0.1141 1.4080 0.1921 C 0 0 1 0 0 0 -0.7808 2.0282 0.1161 H 0 0 0 0 0 0 -0.0953 0.1797 -0.5181 O 0 0 0 0 0 0 0.3808 1.0587 1.6677 C 0 0 0 0 0 0 -0.7323 0.3448 2.1828 O 0 0 0 0 0 0 0.9470 3.0970 -1.3978 O 0 0 0 0 0 0 -0.6712 -2.9074 3.1856 H 0 0 0 0 0 0 0.6609 -4.7855 3.2519 H 0 0 0 0 0 0 3.7845 -5.1674 1.3920 H 0 0 0 0 0 0 2.9768 -5.7396 2.7833 H 0 0 0 0 0 0 3.6896 -1.4951 -1.3215 H 0 0 0 0 0 0 1.2896 0.4668 1.7841 H 0 0 0 0 0 0 0.5221 1.9709 2.2510 H 0 0 0 0 0 0 -1.4768 0.9381 2.2014 H 0 0 0 0 0 0 1.7247 3.3736 -1.8670 H 0 0 0 0 0 0 0.1645 -2.1565 1.4164 N 0 3 0 0 0 0 -0.3076 -1.2479 1.4985 H 0 0 0 0 0 0 1 6 1 0 0 0 1 23 1 0 0 0 1 32 2 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC04586790 > 2_R_32_10_4_3 > 11_S_19_10_13_12 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 70.2289 > 0.00013994 > 1 > 2_R_32_10_4_3 > 11_S_19_10_13_12 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 2_R_32_10_4_3 > 11_S_19_10_13_12 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC04586790-2059 $$$$ ZINC04605507 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.1922 3.3607 -6.0436 C 0 0 0 0 0 0 0.3723 4.4009 -5.0925 C 0 0 0 0 0 0 0.5537 4.1643 -3.7679 C 0 0 0 0 0 0 1.0665 5.1090 -2.8888 N 0 0 0 0 0 0 1.4254 6.3781 -3.3698 C 0 0 0 0 0 0 1.8916 7.2501 -2.6422 O 0 0 0 0 0 0 1.2399 6.6169 -4.7215 N 0 0 0 0 0 0 1.4937 7.5258 -5.0712 H 0 0 0 0 0 0 0.7301 5.7098 -5.6426 C 0 0 0 0 0 0 0.6168 6.0455 -6.8197 O 0 0 0 0 0 0 1.2586 4.8308 -1.4181 C 0 0 2 0 0 0 0.8448 5.6882 -0.8782 H 0 0 0 0 0 0 2.7238 4.5508 -1.0966 C 0 0 0 0 0 0 2.6172 3.6504 0.0846 C 0 0 0 0 0 0 3.5619 3.4547 0.9142 N 0 0 0 0 0 0 3.1082 2.6213 1.9808 O 0 0 0 0 0 0 1.1897 3.1161 0.0859 C 0 0 1 0 0 0 0.6879 3.4585 0.9922 H 0 0 0 0 0 0 0.5633 3.6786 -1.0674 O 0 0 0 0 0 0 1.1046 1.5840 -0.0643 C 0 0 0 0 0 0 -0.2250 1.1480 0.1619 O 0 0 0 0 0 0 -1.1046 3.7354 -6.5088 H 0 0 0 0 0 0 0.5269 3.1460 -6.8348 H 0 0 0 0 0 0 -0.4294 2.4268 -5.5349 H 0 0 0 0 0 0 0.2825 3.1891 -3.3903 H 0 0 0 0 0 0 3.2051 4.0251 -1.9211 H 0 0 0 0 0 0 3.2570 5.4748 -0.8721 H 0 0 0 0 0 0 3.8549 2.6149 2.5659 H 0 0 0 0 0 0 1.7450 1.0786 0.6584 H 0 0 0 0 0 0 1.4378 1.2740 -1.0556 H 0 0 0 0 0 0 -0.2629 0.2092 0.0600 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC04605507 > 11_S_19_4_13_12 > 17_R_19_20_14_18 > -17.1318 > 0.000118762 > 1 > 11_S_19_4_13_12 > 17_R_19_20_14_18 > 11_S_19_4_13_12 > 17_R_19_20_14_18 > ZINC04605507-2060 $$$$ ZINC04621316 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.4281 1.3819 4.3434 C 0 0 0 0 0 0 -1.3927 1.6526 5.6214 N 0 0 0 0 0 0 -0.4492 2.6638 5.7105 C 0 0 0 0 0 0 0.0665 3.4249 6.7864 C 0 0 0 0 0 0 0.9966 4.3704 6.5310 N 0 0 0 0 0 0 1.3992 4.5577 5.2743 C 0 0 0 0 0 0 1.0174 3.9357 4.1629 N 0 0 0 0 0 0 0.0815 2.9761 4.4283 C 0 0 0 0 0 0 -0.5516 2.1012 3.5532 N 0 0 0 0 0 0 -0.4464 1.9859 2.1004 C 0 0 1 0 0 0 -1.3244 2.4720 1.6706 H 0 0 0 0 0 0 0.7975 2.6070 1.4545 C 0 0 0 0 0 0 0.8130 1.9965 0.0508 C 0 0 2 0 0 0 0.0557 2.5289 -0.5290 H 0 0 0 0 0 0 0.3509 0.5442 0.2687 C 0 0 1 0 0 0 1.2077 -0.1314 0.3101 H 0 0 0 0 0 0 -0.3847 0.5257 1.6236 C 0 0 2 0 0 0 0.1707 -0.0927 2.3316 H 0 0 0 0 0 0 -1.6701 -0.0089 1.4218 O 0 0 0 0 0 0 -0.5080 0.1422 -0.7910 O 0 0 0 0 0 0 2.1658 2.1260 -0.6666 C 0 0 0 0 0 0 2.0558 1.5789 -1.9670 O 0 0 0 0 0 0 2.3373 5.5275 5.0993 N 0 0 0 0 0 0 -0.3342 3.2477 8.0511 N 0 0 0 0 0 0 -2.1010 0.6365 3.9364 H 0 0 0 0 0 0 1.6959 2.3188 2.0029 H 0 0 0 0 0 0 0.7526 3.6963 1.4278 H 0 0 0 0 0 0 -1.6796 -0.1249 0.4675 H 0 0 0 0 0 0 -0.0266 0.3060 -1.5962 H 0 0 0 0 0 0 2.4528 3.1761 -0.7419 H 0 0 0 0 0 0 2.9552 1.6125 -0.1151 H 0 0 0 0 0 0 2.8614 1.7439 -2.4385 H 0 0 0 0 0 0 2.5118 5.8506 4.1616 H 0 0 0 0 0 0 2.5111 6.1557 5.8679 H 0 0 0 0 0 0 0.0642 3.8089 8.7863 H 0 0 0 0 0 0 -1.0331 2.5427 8.2369 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC04621316 > 10_S_9_17_12_11 > 13_S_15_21_12_14 > 15_S_20_17_13_16 > 17_R_19_15_10_18 > -21.9811 > 0.00012707 > 1 > 10_S_9_17_12_11 > 13_S_15_21_12_14 > 15_S_20_17_13_16 > 17_R_19_15_10_18 > 10_S_9_17_12_11 > 13_S_15_21_12_14 > 15_S_20_17_13_16 > 17_R_19_15_10_18 > ZINC04621316-2061 $$$$ ZINC04621319 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.3740 3.4438 1.8959 C 0 0 0 0 0 0 -0.0229 3.7984 2.1615 C 0 0 0 0 0 0 0.3838 4.2574 3.3833 C 0 0 0 0 0 0 -0.5959 4.4040 4.4963 C 0 0 0 0 0 0 -0.2104 4.9454 6.0192 S 0 0 0 0 0 0 -1.8671 4.0427 4.1495 N 0 0 0 0 0 0 -2.5527 4.1330 4.8811 H 0 0 0 0 0 0 -2.2862 3.5654 2.8837 C 0 0 0 0 0 0 -3.6116 3.2341 2.6882 N 0 0 0 0 0 0 1.7549 4.5180 3.3383 N 0 0 0 0 0 0 2.0872 4.2049 2.0845 C 0 0 0 0 0 0 1.0773 3.7483 1.3192 N 0 0 0 0 0 0 1.1129 3.3093 -0.1075 C 0 0 2 0 0 0 0.3985 3.9549 -0.6216 H 0 0 0 0 0 0 0.7980 1.8110 -0.2177 C 0 0 2 0 0 0 0.6804 1.3420 0.7612 H 0 0 0 0 0 0 2.0125 1.2517 -0.9657 C 0 0 2 0 0 0 2.6938 0.7846 -0.2520 H 0 0 0 0 0 0 2.6692 2.4993 -1.5761 C 0 0 1 0 0 0 2.1617 2.7715 -2.5044 H 0 0 0 0 0 0 2.4077 3.4862 -0.5909 O 0 0 0 0 0 0 4.1905 2.3756 -1.7764 C 0 0 0 0 0 0 4.6386 3.3305 -2.7179 O 0 0 0 0 0 0 1.5969 0.3074 -1.9537 O 0 0 0 0 0 0 -0.3350 1.5678 -1.0206 O 0 0 0 0 0 0 -1.6307 3.0839 0.9079 H 0 0 0 0 0 0 -3.9350 2.8787 1.7968 H 0 0 0 0 0 0 -4.3262 3.3071 3.3991 H 0 0 0 0 0 0 3.0975 4.3045 1.7148 H 0 0 0 0 0 0 4.7166 2.4966 -0.8284 H 0 0 0 0 0 0 4.4428 1.3874 -2.1621 H 0 0 0 0 0 0 5.5804 3.3999 -2.6686 H 0 0 0 0 0 0 2.3383 0.0923 -2.5020 H 0 0 0 0 0 0 -0.0001 0.9233 -1.6475 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 M END > ZINC04621319 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 60.4756 > 0.000129389 > 1 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > 13_S_21_12_15_14 > 15_S_25_13_17_16 > 17_S_24_15_19_18 > 19_S_21_17_22_20 > ZINC04621319-2062 $$$$ ZINC04621320 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.5071 -0.9540 -1.3216 C 0 0 0 0 0 0 -4.5985 -1.8863 -0.7638 C 0 0 2 0 0 0 -5.5419 -1.7245 -1.2882 H 0 0 0 0 0 0 -4.7269 -1.4662 0.7095 C 0 0 1 0 0 0 -5.1800 -2.2345 1.3385 H 0 0 0 0 0 0 -3.2990 -1.1133 1.1330 C 0 0 1 0 0 0 -2.7756 -2.0296 1.4135 H 0 0 0 0 0 0 -2.6607 -0.4793 -0.1183 C 0 0 1 0 0 0 -2.7575 0.6067 -0.0589 H 0 0 0 0 0 0 -1.2433 -0.7878 -0.2299 N 0 0 0 0 0 0 -0.1651 0.0588 -0.0561 C 0 0 0 0 0 0 0.9175 -0.8228 -0.2436 C 0 0 0 0 0 0 2.1974 -0.2374 -0.1261 C 0 0 0 0 0 0 2.2844 1.0824 0.1452 N 0 0 0 0 0 0 1.1606 1.7857 0.2900 C 0 0 0 0 0 0 -0.1049 1.3950 0.2171 N 0 0 0 0 0 0 1.3306 3.1043 0.5512 N 0 0 0 0 0 0 3.3449 -0.9159 -0.2677 N 0 0 0 0 0 0 0.4616 -2.1048 -0.5070 N 0 0 0 0 0 0 -0.8384 -2.0692 -0.4907 N 0 0 0 0 0 0 -3.3135 -0.2207 2.2372 O 0 0 0 0 0 0 -5.4635 -0.2640 0.8268 O 0 0 0 0 0 0 -4.1992 -3.3679 -0.9396 C 0 0 0 0 0 0 -5.2036 -4.2220 -0.4330 O 0 0 0 0 0 0 -3.9856 -0.0849 -1.7751 H 0 0 0 0 0 0 -2.9187 -1.4246 -2.1100 H 0 0 0 0 0 0 0.5290 3.6202 0.8760 H 0 0 0 0 0 0 2.2506 3.4092 0.8241 H 0 0 0 0 0 0 3.3385 -1.8954 -0.5145 H 0 0 0 0 0 0 4.2337 -0.4421 -0.2251 H 0 0 0 0 0 0 -3.6656 -0.6824 2.9865 H 0 0 0 0 0 0 -4.9218 0.2931 1.3804 H 0 0 0 0 0 0 -4.0590 -3.5908 -1.9984 H 0 0 0 0 0 0 -3.2544 -3.5899 -0.4418 H 0 0 0 0 0 0 -4.9997 -5.1159 -0.6692 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC04621320 > 2_S_4_23_1_3 > 4_S_22_6_2_5 > 6_R_21_4_8_7 > 8_S_10_6_1_9 > -41.6078 > 6.74133e-05 > 1 > 2_S_4_23_1_3 > 4_S_22_6_2_5 > 6_R_21_4_8_7 > 8_S_10_6_1_9 > 2_S_4_23_1_3 > 4_S_22_6_2_5 > 6_R_21_4_8_7 > 8_S_10_6_1_9 > ZINC04621320-2063 $$$$ ZINC04621404 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.4918 4.6435 -3.5386 C 0 0 0 0 0 0 0.5033 5.2119 -4.7405 N 0 0 0 0 0 0 0.6754 6.5679 -4.4545 C 0 0 0 0 0 0 0.7702 6.7496 -3.0910 C 0 0 0 0 0 0 0.6600 5.4891 -2.5085 N 0 0 0 0 0 0 0.7019 5.1521 -1.0498 C 0 0 2 0 0 0 -0.0353 5.8149 -0.5935 H 0 0 0 0 0 0 2.1264 5.3345 -0.5067 C 0 0 2 0 0 0 2.7735 5.8581 -1.2129 H 0 0 0 0 0 0 2.5848 3.9032 -0.2494 C 0 0 2 0 0 0 3.0760 3.5092 -1.1410 H 0 0 0 0 0 0 1.2633 3.1617 -0.0051 C 0 0 1 0 0 0 0.9222 3.3406 1.0170 H 0 0 0 0 0 0 0.3722 3.7988 -0.9111 O 0 0 0 0 0 0 1.3225 1.6576 -0.3289 C 0 0 0 0 0 0 0.2698 0.9700 0.3180 O 0 0 0 0 0 0 3.4653 3.8655 0.8733 O 0 0 0 0 0 0 2.1448 6.0056 0.7340 O 0 0 0 0 0 0 0.9387 7.8389 -2.2874 O 0 0 0 0 0 0 0.7395 7.6268 -5.4959 C 0 0 0 0 0 0 0.9078 8.8165 -5.2470 O 0 0 0 0 0 0 0.5934 7.1530 -6.7229 N 0 0 0 0 0 0 0.3628 3.5794 -3.4039 H 0 0 0 0 0 0 2.2614 1.2320 0.0266 H 0 0 0 0 0 0 1.2812 1.4928 -1.4064 H 0 0 0 0 0 0 0.2003 0.0970 -0.0376 H 0 0 0 0 0 0 3.5697 2.9668 1.1502 H 0 0 0 0 0 0 2.7710 5.4896 1.2397 H 0 0 0 0 0 0 0.9845 8.6073 -2.8450 H 0 0 0 0 0 0 0.4573 6.1524 -6.7818 H 0 0 0 0 0 0 0.6117 7.7656 -7.5184 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC04621404 > 6_S_14_5_8_7 > 8_S_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > 24.4668 > 0.000150354 > 1 > 6_S_14_5_8_7 > 8_S_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > 6_S_14_5_8_7 > 8_S_18_6_10_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > ZINC04621404-2064 $$$$ ZINC04623875 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 8.6533 -2.4787 -0.4893 C 0 0 0 0 0 0 7.5066 -1.5873 -0.3902 N 0 0 0 0 0 0 6.2050 -1.9203 -0.3297 C 0 0 0 0 0 0 5.7589 -3.0693 -0.3257 O 0 0 0 0 0 0 5.4189 -0.6554 -0.2743 C 0 0 0 0 0 0 4.1258 -0.6392 -0.2463 N 0 0 0 0 0 0 3.4655 0.5119 -0.2788 N 0 0 0 0 0 0 2.0757 0.6253 -0.1661 C 0 0 0 0 0 0 1.3367 1.7898 -0.2358 C 0 0 0 0 0 0 0.0201 1.3948 -0.0413 N 0 0 0 0 0 0 -0.7841 1.9938 0.0293 H 0 0 0 0 0 0 0.0185 0.0684 0.1136 C 0 0 0 0 0 0 1.2287 -0.4647 0.0453 N 0 0 0 0 0 0 1.6971 3.2080 -0.4351 C 0 0 0 0 0 0 2.8583 3.5857 -0.3324 O 0 0 0 0 0 0 0.7331 4.0564 -0.7795 N 0 0 0 0 0 0 6.4489 0.3838 -0.2746 C 0 0 0 0 0 0 6.2587 1.7090 -0.1082 C 0 0 0 0 0 0 7.6787 -0.2166 -0.3769 N 0 0 0 0 0 0 8.4260 -3.3193 -1.1471 H 0 0 0 0 0 0 9.5272 -1.9653 -0.8907 H 0 0 0 0 0 0 8.9043 -2.8804 0.4928 H 0 0 0 0 0 0 3.9597 1.3870 -0.4047 H 0 0 0 0 0 0 -0.8738 -0.5148 0.2908 H 0 0 0 0 0 0 -0.1986 3.7431 -0.9785 H 0 0 0 0 0 0 1.0055 5.0153 -0.9309 H 0 0 0 0 0 0 5.2971 2.1765 0.0289 H 0 0 0 0 0 0 7.1058 2.3792 -0.0944 H 0 0 0 0 0 0 8.4661 0.1642 0.1305 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC04623875 > 42.3041 > 0.000106909 > 1 > ZINC04623875-2065 $$$$ ZINC04626004 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.4488 0.5657 -0.2495 C 0 0 0 0 0 0 -1.2930 1.5449 -0.1507 C 0 0 0 0 0 0 0.0275 1.0547 -0.0848 C 0 0 0 0 0 0 1.1149 1.9430 0.0093 C 0 0 0 0 0 0 0.8970 3.3348 0.0434 C 0 0 0 0 0 0 -0.4244 3.8257 -0.0292 C 0 0 0 0 0 0 -1.5199 2.9411 -0.1233 C 0 0 0 0 0 0 -2.9274 3.5065 -0.1933 C 0 0 0 0 0 0 1.9606 4.1585 0.1195 N 0 0 0 0 0 0 2.1646 5.4273 0.6500 C 0 0 0 0 0 0 3.3741 5.9862 0.6154 N 0 0 0 0 0 0 4.2242 5.6101 0.2252 H 0 0 0 0 0 0 3.3125 7.2054 1.1946 N 0 0 0 0 0 0 2.0287 7.2834 1.5443 C 0 0 0 0 0 0 1.2589 6.2032 1.2297 N 0 0 0 0 0 0 1.4670 8.3852 2.1923 N 0 0 0 0 0 0 1.9740 9.5899 2.6238 C 0 0 0 0 0 0 1.2491 10.4777 3.2122 N 0 0 0 0 0 0 -0.1004 10.0026 3.3245 O 0 0 0 0 0 0 -3.1188 0.6799 0.6028 H 0 0 0 0 0 0 -3.0171 0.7370 -1.1638 H 0 0 0 0 0 0 -2.0976 -0.4663 -0.2625 H 0 0 0 0 0 0 0.2154 -0.0087 -0.1042 H 0 0 0 0 0 0 2.1145 1.5383 0.0621 H 0 0 0 0 0 0 -0.6054 4.8903 -0.0161 H 0 0 0 0 0 0 -3.4132 3.2089 -1.1226 H 0 0 0 0 0 0 -3.5255 3.1465 0.6439 H 0 0 0 0 0 0 -2.9211 4.5962 -0.1535 H 0 0 0 0 0 0 2.8068 3.6994 -0.1714 H 0 0 0 0 0 0 0.4829 8.2758 2.3860 H 0 0 0 0 0 0 3.0381 9.7413 2.4317 H 0 0 0 0 0 0 -0.5232 10.7256 3.7675 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 M END > ZINC04626004 > -53.1669 > 0.000122511 > 1 > ZINC04626004-2066 $$$$ ZINC04626375 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.2060 -0.7598 0.0890 C 0 0 0 0 0 0 -0.0761 0.0473 0.1305 C 0 0 0 0 0 0 -0.1201 1.3866 0.2142 C 0 0 0 0 0 0 -1.2741 2.1470 0.2376 N 0 0 0 0 0 0 -1.2248 3.5470 0.1531 N 0 0 0 0 0 0 -2.3702 4.1749 -0.1551 C 0 0 0 0 0 0 -3.3405 3.6268 -0.8977 N 0 5 0 0 0 0 -4.2749 4.5920 -0.8968 N 0 0 0 0 0 0 -3.8485 5.6428 -0.1718 N 0 0 0 0 0 0 -2.6242 5.3930 0.3219 N 0 0 0 0 0 0 1.2440 -1.7903 1.1997 C 0 0 0 0 0 0 1.4138 -3.1070 0.9993 C 0 0 0 0 0 0 1.4681 -4.0649 1.9943 N 0 0 0 0 0 0 1.8197 -5.3929 1.7073 N 0 0 0 0 0 0 2.1748 -6.1627 2.7477 C 0 0 0 0 0 0 2.7425 -5.6870 3.8634 N 0 5 0 0 0 0 2.8710 -6.7970 4.6092 N 0 0 0 0 0 0 2.3846 -7.8584 3.9397 N 0 0 0 0 0 0 1.9240 -7.4715 2.7384 N 0 0 0 0 0 0 1.2840 -1.2501 -0.8817 H 0 0 0 0 0 0 2.0687 -0.1005 0.1885 H 0 0 0 0 0 0 -0.9965 -0.5167 0.0781 H 0 0 0 0 0 0 0.7871 1.9712 0.2726 H 0 0 0 0 0 0 -2.1695 1.7568 -0.0451 H 0 0 0 0 0 0 -0.7426 4.0542 0.8754 H 0 0 0 0 0 0 1.1347 -1.4112 2.2057 H 0 0 0 0 0 0 1.5203 -3.5095 0.0019 H 0 0 0 0 0 0 1.6193 -3.8084 2.9666 H 0 0 0 0 0 0 1.2360 -5.9183 1.0790 H 0 0 0 0 0 0 1 2 1 0 0 0 1 11 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 M CHG 2 7 -1 16 -1 M END > ZINC04626375 > -13.2403 > 0.000184739 > 1 > ZINC04626375-2067 $$$$ ZINC04627783 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.2931 1.3838 0.3211 C 0 0 0 0 0 0 1.1194 2.1138 0.0683 C 0 0 0 0 0 0 -0.1119 1.4177 -0.0559 C 0 0 0 0 0 0 -1.1068 2.4150 -0.3093 C 0 0 0 0 0 0 -0.5002 3.6400 -0.3389 C 0 0 0 0 0 0 0.8615 3.4688 -0.0952 N 0 0 0 0 0 0 1.9081 4.5453 -0.0513 C 0 0 2 0 0 0 2.6533 4.2385 -0.7873 H 0 0 0 0 0 0 2.4887 4.7685 1.3720 C 0 0 1 0 0 0 3.5679 4.6062 1.3463 H 0 0 0 0 0 0 2.1386 6.2272 1.6639 C 0 0 2 0 0 0 1.8513 6.3874 2.7044 H 0 0 0 0 0 0 0.9536 6.4875 0.7205 C 0 0 2 0 0 0 0.0646 6.0441 1.1741 H 0 0 0 0 0 0 1.3099 5.7426 -0.4366 O 0 0 0 0 0 0 0.6734 7.9527 0.3505 C 0 0 0 0 0 0 -0.6546 8.0753 -0.1227 O 0 0 0 0 0 0 3.2582 7.0527 1.3883 O 0 0 0 0 0 0 1.9246 3.9343 2.3701 O 0 0 0 0 0 0 -3.0808 2.0836 -0.5921 Br 0 0 0 0 0 0 -0.0616 0.0060 0.0852 C 0 0 0 0 0 0 1.1120 -0.6254 0.3220 N 0 0 0 0 0 0 2.2662 0.0396 0.4382 N 0 0 0 0 0 0 -1.1371 -0.7785 -0.0100 N 0 0 0 0 0 0 3.2507 1.8703 0.4305 H 0 0 0 0 0 0 -0.9274 4.6181 -0.5145 H 0 0 0 0 0 0 0.7762 8.5922 1.2277 H 0 0 0 0 0 0 1.3837 8.3044 -0.3993 H 0 0 0 0 0 0 -0.7607 8.9210 -0.5326 H 0 0 0 0 0 0 3.0542 7.9435 1.6277 H 0 0 0 0 0 0 2.4052 4.0642 3.1745 H 0 0 0 0 0 0 -2.0582 -0.3886 -0.1543 H 0 0 0 0 0 0 -1.0511 -1.7728 0.1307 H 0 0 0 0 0 0 1 23 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 19 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 32 1 0 0 0 24 33 1 0 0 0 M END > ZINC04627783 > 7_S_15_6_9_8 > 9_R_19_7_11_10 > 11_S_18_9_13_12 > 13_R_15_11_16_14 > 49.3153 > 7.59367e-05 > 1 > 7_S_15_6_9_8 > 9_R_19_7_11_10 > 11_S_18_9_13_12 > 13_R_15_11_16_14 > 7_S_15_6_9_8 > 9_R_19_7_11_10 > 11_S_18_9_13_12 > 13_R_15_11_16_14 > ZINC04627783-2068 $$$$ ZINC04627798 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.4506 -1.3894 -0.1614 C 0 0 0 0 0 0 -2.2901 -0.0442 -0.5237 S 0 0 0 0 0 0 -0.6634 -0.5732 -0.0581 C 0 0 0 0 0 0 -0.4670 -1.7237 0.7349 C 0 0 0 0 0 0 0.8450 -2.1063 1.0834 C 0 0 0 0 0 0 1.9595 -1.4394 0.7151 N 0 0 0 0 0 0 1.7360 -0.3317 -0.0491 C 0 0 0 0 0 0 0.4694 0.1629 -0.4762 C 0 0 0 0 0 0 0.6164 1.3061 -1.2470 N 0 0 0 0 0 0 1.9416 1.4434 -1.2656 C 0 0 0 0 0 0 2.6703 0.5524 -0.5611 N 0 0 0 0 0 0 4.1590 0.4711 -0.4370 C 0 0 2 0 0 0 4.4411 -0.3819 -1.0566 H 0 0 0 0 0 0 4.6037 0.3635 1.0348 C 0 0 2 0 0 0 3.7598 0.5318 1.7063 H 0 0 0 0 0 0 5.6313 1.4799 1.1410 C 0 0 1 0 0 0 6.6040 1.1279 0.7896 H 0 0 0 0 0 0 5.1162 2.5218 0.1408 C 0 0 1 0 0 0 5.9307 3.1648 -0.1956 H 0 0 0 0 0 0 4.6903 1.6720 -0.9256 O 0 0 0 0 0 0 3.9466 3.3933 0.6570 C 0 0 0 0 0 0 3.6148 4.3723 -0.3093 O 0 0 0 0 0 0 5.7497 1.9317 2.4788 O 0 0 0 0 0 0 5.2630 -0.8460 1.3314 O 0 0 0 0 0 0 -3.1381 -2.3082 -0.6579 H 0 0 0 0 0 0 -3.5120 -1.5671 0.9121 H 0 0 0 0 0 0 -4.4459 -1.1270 -0.5202 H 0 0 0 0 0 0 -1.2981 -2.3155 1.0834 H 0 0 0 0 0 0 1.0072 -2.9867 1.6900 H 0 0 0 0 0 0 2.4125 2.2519 -1.8102 H 0 0 0 0 0 0 3.0691 2.8037 0.9191 H 0 0 0 0 0 0 4.2472 3.9158 1.5659 H 0 0 0 0 0 0 2.8856 4.8849 0.0079 H 0 0 0 0 0 0 6.4871 2.5230 2.5275 H 0 0 0 0 0 0 5.5283 -0.7919 2.2383 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC04627798 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 35.3637 > 0.000129925 > 1 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > ZINC04627798-2069 $$$$ ZINC04627814 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.9341 2.8604 -2.5387 C 0 0 0 0 0 0 3.2556 2.6399 -1.2035 C 0 0 0 0 0 0 3.9563 2.9030 -0.0227 C 0 0 0 0 0 0 3.3363 2.6330 1.2189 C 0 0 0 0 0 0 1.9972 2.1608 1.2108 C 0 0 0 0 0 0 1.3739 1.9542 -0.0478 C 0 0 0 0 0 0 2.0006 2.1549 -1.2238 N 0 0 0 0 0 0 -0.0392 1.4068 -0.1870 C 0 0 0 0 0 0 -0.1459 0.0978 0.3268 O 0 0 0 0 0 0 1.2517 1.8973 2.5154 C 0 0 0 0 0 0 1.6911 0.7139 3.1497 O 0 0 0 0 0 0 4.1005 2.8676 2.5171 C 0 0 0 0 0 0 4.1279 4.2327 2.8771 O 0 0 0 0 0 0 5.3718 3.4324 -0.1619 C 0 0 0 0 0 0 5.5681 4.2455 -1.3159 O 0 0 0 0 0 0 4.9658 3.9973 -2.5083 C 0 0 0 0 0 0 5.2231 4.6309 -3.5305 O 0 0 0 0 0 0 4.4272 1.9398 -2.8475 H 0 0 0 0 0 0 3.1800 3.0926 -3.2906 H 0 0 0 0 0 0 -0.3272 1.3844 -1.2395 H 0 0 0 0 0 0 -0.7514 2.0670 0.3078 H 0 0 0 0 0 0 0.6589 -0.3401 0.0868 H 0 0 0 0 0 0 1.3917 2.7431 3.1901 H 0 0 0 0 0 0 0.1754 1.8319 2.3652 H 0 0 0 0 0 0 1.0607 0.4787 3.8154 H 0 0 0 0 0 0 3.6928 2.2911 3.3446 H 0 0 0 0 0 0 5.1234 2.5078 2.4042 H 0 0 0 0 0 0 4.5664 4.3151 3.7094 H 0 0 0 0 0 0 5.6400 4.0295 0.7087 H 0 0 0 0 0 0 6.0619 2.5891 -0.1996 H 0 0 0 0 0 0 1 16 1 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 8 21 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 M END > ZINC04627814 > -24.3717 > 0.000107156 > 1 > ZINC04627814-2070 $$$$ ZINC04628066 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.1991 0.4508 1.8830 C 0 0 0 0 0 0 -2.3656 1.3654 0.2803 S 0 0 2 0 0 0 -3.6166 0.7847 -0.3831 O 0 0 0 0 0 0 -0.9109 0.5876 -0.5719 C 0 0 0 0 0 0 -0.4862 1.4533 -1.7795 C 0 0 1 0 0 0 0.0387 2.3253 -1.3865 H 0 0 0 0 0 0 0.3865 0.7000 -2.8047 C 0 0 1 0 0 0 0.5888 -0.3193 -2.4712 H 0 0 0 0 0 0 -0.4215 0.6885 -4.1124 C 0 0 1 0 0 0 -0.4902 -0.3100 -4.5468 H 0 0 0 0 0 0 -1.8038 1.2031 -3.6858 C 0 0 2 0 0 0 -2.3308 1.7695 -4.4557 H 0 0 0 0 0 0 -1.5801 1.9597 -2.5369 O 0 0 0 0 0 0 -2.7573 0.0964 -3.3382 N 0 0 0 0 0 0 -4.1253 0.2056 -3.2413 C 0 0 0 0 0 0 -4.4870 -1.0746 -2.7831 C 0 0 0 0 0 0 -5.8665 -1.2644 -2.5554 C 0 0 0 0 0 0 -6.7142 -0.2452 -2.7916 N 0 0 0 0 0 0 -6.2239 0.9216 -3.2307 C 0 0 0 0 0 0 -4.9615 1.2496 -3.5170 N 0 0 0 0 0 0 -6.4032 -2.4137 -2.1274 N 0 0 0 0 0 0 -3.3640 -1.8815 -2.6671 N 0 0 0 0 0 0 -2.3329 -1.1642 -3.0062 N 0 0 0 0 0 0 0.1800 1.5239 -5.0912 O 0 0 0 0 0 0 1.6167 1.3761 -3.0047 O 0 0 0 0 0 0 -1.2312 0.6485 2.3428 H 0 0 0 0 0 0 -2.9817 0.7679 2.5721 H 0 0 0 0 0 0 -2.3007 -0.6216 1.7173 H 0 0 0 0 0 0 -1.1787 -0.4293 -0.8477 H 0 0 0 0 0 0 -0.0741 0.5120 0.1221 H 0 0 0 0 0 0 -6.9562 1.6973 -3.4016 H 0 0 0 0 0 0 -5.7849 -3.1151 -1.7471 H 0 0 0 0 0 0 -7.3496 -2.3982 -1.7824 H 0 0 0 0 0 0 1.0796 1.2335 -5.1732 H 0 0 0 0 0 0 1.3859 2.2127 -3.3927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 25 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 24 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 23 2 0 0 0 24 34 1 0 0 0 25 35 1 0 0 0 M END > ZINC04628066 > 2_S_3_4_1 > 5_R_13_4_7_6 > 7_R_25_5_9_8 > 9_S_24_11_7_10 > 11_S_13_14_9_12 > -3.55504 > 8.45328e-05 > 1 > 2_S_3_4_1 > 5_R_13_4_7_6 > 7_R_25_5_9_8 > 9_S_24_11_7_10 > 11_S_13_14_9_12 > 2_S_3_4_1 > 5_R_13_4_7_6 > 7_R_25_5_9_8 > 9_S_24_11_7_10 > 11_S_13_14_9_12 > ZINC04628066-2071 $$$$ ZINC04628113 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.2416 2.0435 7.6807 C 0 0 0 0 0 0 2.9916 2.8507 6.0756 S 0 0 0 0 0 0 1.7243 1.9403 5.2399 C 0 0 0 0 0 0 1.2615 2.3006 3.9493 C 0 0 0 0 0 0 0.2492 1.4985 3.3843 C 0 0 0 0 0 0 -0.2732 0.3875 4.0677 C 0 0 0 0 0 0 0.2541 0.1175 5.3389 C 0 0 0 0 0 0 1.2195 0.8699 5.9038 N 0 0 0 0 0 0 0.0413 2.1097 2.1703 N 0 0 0 0 0 0 0.8605 3.1880 2.0022 N 0 0 0 0 0 0 1.5997 3.3157 3.0651 N 0 0 0 0 0 0 -0.9185 1.7033 1.1023 C 0 0 2 0 0 0 -1.5833 0.9785 1.5731 H 0 0 0 0 0 0 -0.1677 1.1473 -0.1221 C 0 0 2 0 0 0 0.9126 1.1662 0.0394 H 0 0 0 0 0 0 -0.6017 2.0782 -1.2542 C 0 0 1 0 0 0 -0.8407 1.5382 -2.1719 H 0 0 0 0 0 0 -1.8591 2.7662 -0.6925 C 0 0 1 0 0 0 -2.7105 2.1025 -0.8588 H 0 0 0 0 0 0 -1.6227 2.8392 0.7027 O 0 0 0 0 0 0 -2.1683 4.1701 -1.2313 C 0 0 0 0 0 0 -3.4635 4.5395 -0.8103 O 0 0 0 0 0 0 0.4515 2.9760 -1.5544 O 0 0 0 0 0 0 -0.5692 -0.1759 -0.4207 O 0 0 0 0 0 0 4.0138 2.5620 8.2481 H 0 0 0 0 0 0 2.3177 2.0554 8.2591 H 0 0 0 0 0 0 3.5497 1.0073 7.5404 H 0 0 0 0 0 0 -1.0430 -0.2368 3.6413 H 0 0 0 0 0 0 -0.1026 -0.7216 5.9195 H 0 0 0 0 0 0 -1.4352 4.8974 -0.8786 H 0 0 0 0 0 0 -2.1468 4.1768 -2.3215 H 0 0 0 0 0 0 -3.4723 4.4947 0.1367 H 0 0 0 0 0 0 0.1657 3.5927 -2.2105 H 0 0 0 0 0 0 -0.0118 -0.4970 -1.1153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 M END > ZINC04628113 > 12_S_20_9_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 36.4676 > 0.000105728 > 1 > 12_S_20_9_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_9_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > ZINC04628113-2072 $$$$ ZINC04628170 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 4.2281 -2.0852 2.0956 C 0 0 0 0 0 0 3.5631 -0.7358 2.2823 C 0 0 0 0 0 0 2.8568 -0.1228 1.2273 C 0 0 0 0 0 0 2.2264 1.1183 1.4605 C 0 0 0 0 0 0 2.3475 1.7089 2.7440 C 0 0 0 0 0 0 3.0905 1.0098 3.7188 C 0 0 0 0 0 0 3.6816 -0.1828 3.5053 N 0 0 0 0 0 0 1.6761 3.0395 3.0658 C 0 0 0 0 0 0 2.1810 3.6922 4.2143 O 0 0 0 0 0 0 1.4017 1.7763 0.3613 C 0 0 0 0 0 0 0.0401 1.9007 0.7246 O 0 0 0 0 0 0 2.7695 -0.7438 0.0077 O 0 0 0 0 0 0 3.8768 -0.5553 -0.8234 C 0 0 1 0 0 0 4.8015 -0.3628 -0.2779 H 0 0 0 0 0 0 4.0514 -1.7973 -1.7837 C 0 0 0 0 0 0 4.3929 -2.8776 -1.2611 O 0 0 0 0 0 0 3.6716 0.4918 -1.7244 O 0 0 0 0 0 0 5.1832 -1.9683 1.5847 H 0 0 0 0 0 0 4.4034 -2.5781 3.0510 H 0 0 0 0 0 0 3.6036 -2.7387 1.4851 H 0 0 0 0 0 0 3.2082 1.4047 4.7169 H 0 0 0 0 0 0 1.7883 3.7237 2.2248 H 0 0 0 0 0 0 0.6076 2.8691 3.2028 H 0 0 0 0 0 0 1.7256 4.5148 4.3106 H 0 0 0 0 0 0 1.4427 1.2027 -0.5637 H 0 0 0 0 0 0 1.8197 2.7547 0.1258 H 0 0 0 0 0 0 -0.2730 1.0141 0.8342 H 0 0 0 0 0 0 3.6576 -0.0635 -2.5289 H 0 0 0 0 0 0 3.8654 -1.5307 -2.9991 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 12 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 17 28 1 0 0 0 M CHG 1 29 -1 M END > ZINC04628170 > 13_S_12_17_15_14 > -35.9297 > 7.76416e-05 > 1 > 13_S_12_17_15_14 > 13_S_12_17_15_14 > ZINC04628170-2073 $$$$ ZINC04628215 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 3.5642 1.1768 1.2357 C 0 0 0 0 0 0 3.2610 1.3686 -0.1495 O 0 0 0 0 0 0 1.9257 1.7510 -0.5295 C 0 0 2 0 0 0 1.6608 3.1929 -0.1941 C 0 0 0 0 0 0 0.2648 3.6627 0.1583 C 0 0 0 0 0 0 -0.7874 2.7750 -0.5568 C 0 0 1 0 0 0 -0.6425 1.2773 -0.1823 C 0 0 0 0 0 0 0.8073 0.8072 -0.0246 C 0 0 0 0 0 0 1.0432 -0.2874 0.4780 O 0 0 0 0 0 0 -2.2320 3.2568 -0.3028 C 0 0 0 0 0 0 -3.0745 2.6222 -1.2535 O 0 0 0 0 0 0 -0.6446 2.9264 -1.9563 O 0 0 0 0 0 0 2.8117 5.4321 -0.1180 C 0 0 0 0 0 0 2.9150 5.8813 1.3567 C 0 0 0 0 0 0 1.7638 5.4829 2.0833 O 0 0 0 0 0 0 4.0552 5.8445 -0.9358 C 0 0 0 0 0 0 5.0500 4.8327 -0.8034 O 0 0 0 0 0 0 3.2312 2.0096 1.8555 H 0 0 0 0 0 0 3.1429 0.2558 1.6364 H 0 0 0 0 0 0 4.6454 1.0966 1.3506 H 0 0 0 0 0 0 0.1295 3.5781 1.2374 H 0 0 0 0 0 0 0.1244 4.7112 -0.1011 H 0 0 0 0 0 0 -1.1484 0.6436 -0.9116 H 0 0 0 0 0 0 -1.1338 1.0898 0.7727 H 0 0 0 0 0 0 -2.5594 3.0212 0.7120 H 0 0 0 0 0 0 -2.3192 4.3384 -0.4262 H 0 0 0 0 0 0 -3.9827 2.8250 -1.0627 H 0 0 0 0 0 0 -1.5211 2.7224 -2.2937 H 0 0 0 0 0 0 1.8875 1.6752 -1.6169 H 0 0 0 0 0 0 1.9250 5.8791 -0.5694 H 0 0 0 0 0 0 3.8053 5.4579 1.8263 H 0 0 0 0 0 0 3.0115 6.9669 1.4155 H 0 0 0 0 0 0 1.8463 5.7989 2.9769 H 0 0 0 0 0 0 3.7964 5.9374 -1.9925 H 0 0 0 0 0 0 4.4425 6.8150 -0.6188 H 0 0 0 0 0 0 5.8419 5.1091 -1.2559 H 0 0 0 0 0 0 2.6977 3.9702 -0.2274 N 0 3 0 0 0 0 3.6109 3.5471 -0.4361 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 29 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 37 2 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 30 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC04628215 > 3_R_2_8_4_29 > 6_R_12_10_7_5 > 32.1018 > 0.000101481 > 1 > 3_R_2_8_4_29 > 6_R_12_10_7_5 > 3_R_2_8_4_29 > 6_R_12_10_7_5 > ZINC04628215-2074 $$$$ ZINC04628401 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.2157 -1.7620 2.0410 C 0 0 0 0 0 0 1.5574 -2.8919 2.6025 N 0 0 0 0 0 0 2.1693 -3.5914 1.5713 C 0 0 0 0 0 0 2.7731 -4.8677 1.4736 C 0 0 0 0 0 0 3.2962 -5.2530 0.2888 N 0 0 0 0 0 0 3.2255 -4.4216 -0.7522 C 0 0 0 0 0 0 2.7010 -3.2015 -0.8261 N 0 0 0 0 0 0 2.1737 -2.8242 0.3748 C 0 0 0 0 0 0 1.5384 -1.6382 0.7044 N 0 0 0 0 0 0 1.2983 -0.4937 -0.1619 C 0 0 1 0 0 0 1.4994 -0.8007 -1.1903 H 0 0 0 0 0 0 -0.1507 0.0291 -0.0903 C 0 0 0 0 0 0 -0.0554 1.4582 0.4510 C 0 0 0 0 0 0 1.3301 1.9428 0.0167 C 0 0 2 0 0 0 1.2915 2.1839 -1.0476 H 0 0 0 0 0 0 2.2053 0.6990 0.1918 C 0 0 0 0 0 0 1.8394 3.1700 0.7886 C 0 0 0 0 0 0 0.9879 4.2674 0.5365 O 0 0 0 0 0 0 3.7722 -4.8852 -1.9086 N 0 0 0 0 0 0 2.8502 -5.7108 2.5103 N 0 0 0 0 0 0 0.7135 -0.9766 2.5892 H 0 0 0 0 0 0 -0.8177 -0.5931 0.5076 H 0 0 0 0 0 0 -0.5696 0.0538 -1.0976 H 0 0 0 0 0 0 -0.8534 2.1012 0.0769 H 0 0 0 0 0 0 -0.1249 1.4496 1.5392 H 0 0 0 0 0 0 2.5440 0.6326 1.2267 H 0 0 0 0 0 0 3.0972 0.7324 -0.4354 H 0 0 0 0 0 0 1.8743 2.9728 1.8611 H 0 0 0 0 0 0 2.8522 3.4228 0.4709 H 0 0 0 0 0 0 1.3235 5.0295 0.9852 H 0 0 0 0 0 0 4.3212 -5.7293 -1.8800 H 0 0 0 0 0 0 3.8849 -4.2459 -2.6790 H 0 0 0 0 0 0 2.4544 -5.4234 3.3936 H 0 0 0 0 0 0 3.2792 -6.6137 2.3878 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC04628401 > 10_S_9_16_12_11 > 14_R_17_16_13_15 > -12.8415 > 6.81636e-05 > 1 > 10_S_9_16_12_11 > 14_R_17_16_13_15 > 10_S_9_16_12_11 > 14_R_17_16_13_15 > ZINC04628401-2075 $$$$ ZINC04628402 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.7306 4.4911 -0.7430 C 0 0 0 0 0 0 -1.1966 3.1280 -1.2140 C 0 0 0 0 0 0 -1.0888 2.2535 0.0477 C 0 0 2 0 0 0 -2.0078 1.6706 0.1359 H 0 0 0 0 0 0 -1.0482 3.2487 1.2142 C 0 0 0 0 0 0 -1.9959 4.3624 0.7657 C 0 0 1 0 0 0 -3.0182 4.0044 0.9032 H 0 0 0 0 0 0 -1.8209 5.6735 1.5474 C 0 0 0 0 0 0 -2.7873 6.6067 1.1129 O 0 0 0 0 0 0 0.0301 1.3199 0.0248 N 0 0 0 0 0 0 -0.0038 -0.0626 0.0217 C 0 0 0 0 0 0 1.3677 -0.3802 -0.0141 C 0 0 0 0 0 0 1.6658 -1.7605 -0.0253 C 0 0 0 0 0 0 0.6450 -2.6443 0.0011 N 0 0 0 0 0 0 -0.6055 -2.1830 0.0380 C 0 0 0 0 0 0 -1.0552 -0.9347 0.0459 N 0 0 0 0 0 0 -1.5725 -3.1319 0.0706 N 0 0 0 0 0 0 2.9111 -2.2554 -0.0614 N 0 0 0 0 0 0 2.1336 0.7738 -0.0318 N 0 0 0 0 0 0 1.3164 1.7867 -0.0108 N 0 0 0 0 0 0 -0.9807 5.2604 -0.9328 H 0 0 0 0 0 0 -2.6333 4.7890 -1.2781 H 0 0 0 0 0 0 -0.2273 3.2651 -1.6958 H 0 0 0 0 0 0 -1.8575 2.6692 -1.9504 H 0 0 0 0 0 0 -1.3538 2.7951 2.1576 H 0 0 0 0 0 0 -0.0431 3.6515 1.3484 H 0 0 0 0 0 0 -1.9496 5.4985 2.6166 H 0 0 0 0 0 0 -0.8203 6.0846 1.4033 H 0 0 0 0 0 0 -2.6679 7.4173 1.5853 H 0 0 0 0 0 0 -2.5206 -2.8424 -0.1047 H 0 0 0 0 0 0 -1.3031 -4.0807 -0.1328 H 0 0 0 0 0 0 3.0759 -3.2493 -0.0295 H 0 0 0 0 0 0 3.7109 -1.6381 -0.0518 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 10 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 M END > ZINC04628402 > 3_R_10_5_2_4 > 6_S_8_5_1_7 > -35.5413 > 6.86535e-05 > 1 > 3_R_10_5_2_4 > 6_S_8_5_1_7 > 3_R_10_5_2_4 > 6_S_8_5_1_7 > ZINC04628402-2076 $$$$ ZINC04628404 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.5794 -0.3950 -0.0872 C 0 0 0 0 0 0 -0.1069 0.0389 -0.1100 C 0 0 1 0 0 0 0.3588 -0.3200 0.8099 H 0 0 0 0 0 0 0.6914 -0.5184 -1.3146 C 0 0 2 0 0 0 0.7422 -1.6065 -1.2524 H 0 0 0 0 0 0 2.1176 0.0579 -1.2999 C 0 0 2 0 0 0 2.6348 -0.3087 -0.4113 H 0 0 0 0 0 0 2.0628 1.5860 -1.2458 C 0 0 1 0 0 0 1.5849 1.9782 -2.1459 H 0 0 0 0 0 0 1.2534 2.0229 -0.0063 C 0 0 2 0 0 0 1.7434 1.6245 0.8835 H 0 0 0 0 0 0 -0.0584 1.4665 -0.0999 O 0 0 0 0 0 0 1.2503 3.8364 0.1221 S 0 0 0 0 0 0 0.7055 3.9986 1.7836 C 0 0 0 0 0 0 -0.1153 4.9809 2.1633 N 0 0 0 0 0 0 -0.4997 5.6789 1.5440 H 0 0 0 0 0 0 -0.3410 4.8553 3.5251 C 0 0 0 0 0 0 0.3956 3.7611 3.9146 C 0 0 0 0 0 0 1.0583 3.2289 2.8079 N 0 0 0 0 0 0 3.3957 2.0710 -1.1875 O 0 0 0 0 0 0 2.8843 -0.3286 -2.4217 O 0 0 0 0 0 0 0.0109 -0.1814 -2.5129 O 0 0 0 0 0 0 -2.1353 0.0190 -0.9285 H 0 0 0 0 0 0 -1.6725 -1.4808 -0.1161 H 0 0 0 0 0 0 -2.0654 -0.0452 0.8237 H 0 0 0 0 0 0 -0.9776 5.5245 4.0863 H 0 0 0 0 0 0 0.5017 3.3189 4.8952 H 0 0 0 0 0 0 3.3386 2.9991 -1.0021 H 0 0 0 0 0 0 3.5505 0.3450 -2.4914 H 0 0 0 0 0 0 -0.8709 -0.5113 -2.4557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 20 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 M END > ZINC04628404 > 2_S_12_4_1_3 > 4_R_22_6_2_5 > 6_R_21_8_4_7 > 8_S_20_10_6_9 > 10_R_13_12_8_11 > 13.4187 > 0.000147912 > 1 > 2_S_12_4_1_3 > 4_R_22_6_2_5 > 6_R_21_8_4_7 > 8_S_20_10_6_9 > 10_R_13_12_8_11 > 2_S_12_4_1_3 > 4_R_22_6_2_5 > 6_R_21_8_4_7 > 8_S_20_10_6_9 > 10_R_13_12_8_11 > ZINC04628404-2077 $$$$ ZINC04628406 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.0499 5.6685 -2.6741 C 0 0 0 0 0 0 0.5224 5.5376 -1.4276 C 0 0 0 0 0 0 0.6298 4.1524 -1.1803 N 0 0 0 0 0 0 0.1526 3.5827 -2.3052 C 0 0 0 0 0 0 -0.2987 4.4193 -3.2270 N 0 0 0 0 0 0 1.1843 3.4717 0.0097 C 0 0 2 0 0 0 2.1973 3.8646 0.1163 H 0 0 0 0 0 0 1.2783 1.9163 -0.0056 C 0 0 1 0 0 0 1.8768 1.6196 0.8581 H 0 0 0 0 0 0 -0.1184 1.2882 0.1058 C 0 0 2 0 0 0 -0.7440 1.5137 -0.7574 H 0 0 0 0 0 0 -0.7971 1.7954 1.3759 C 0 0 1 0 0 0 -0.2278 1.4983 2.2591 H 0 0 0 0 0 0 -0.8622 3.3309 1.2967 C 0 0 0 0 0 0 0.4615 3.8592 1.1590 O 0 0 0 0 0 0 -2.0872 1.2150 1.4358 O 0 0 0 0 0 0 0.0149 -0.1130 0.2037 O 0 0 0 0 0 0 1.8932 1.3876 -1.1545 O 0 0 0 0 0 0 0.9804 6.6233 -0.5243 C 0 0 0 0 0 0 1.1546 7.7567 -0.9530 O 0 0 0 0 0 0 1.1415 6.3814 0.7687 N 0 0 0 0 0 0 -0.2873 6.5743 -3.2140 H 0 0 0 0 0 0 0.1224 2.5194 -2.4811 H 0 0 0 0 0 0 -1.3069 3.7379 2.2052 H 0 0 0 0 0 0 -1.4897 3.6576 0.4654 H 0 0 0 0 0 0 -2.5164 1.5070 2.2276 H 0 0 0 0 0 0 -0.8381 -0.4164 0.4957 H 0 0 0 0 0 0 1.7149 0.4522 -1.1157 H 0 0 0 0 0 0 0.9342 5.4518 1.1312 H 0 0 0 0 0 0 1.4282 7.1385 1.3672 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC04628406 > 6_S_15_3_8_7 > 8_R_18_6_10_9 > 10_S_17_8_12_11 > 12_R_16_10_14_13 > 2.57272 > 0.000145899 > 1 > 6_S_15_3_8_7 > 8_R_18_6_10_9 > 10_S_17_8_12_11 > 12_R_16_10_14_13 > 6_S_15_3_8_7 > 8_R_18_6_10_9 > 10_S_17_8_12_11 > 12_R_16_10_14_13 > ZINC04628406-2078 $$$$ ZINC04628472 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.2762 4.3702 3.7025 C 0 0 0 0 0 0 1.4834 4.8712 4.9157 N 0 0 0 0 0 0 1.3668 6.2352 4.6998 C 0 0 0 0 0 0 1.0829 6.5185 3.3787 C 0 0 0 0 0 0 1.0440 5.2731 2.7321 N 0 0 0 0 0 0 0.8269 4.9501 1.2803 C 0 0 1 0 0 0 -0.0325 5.5402 0.9593 H 0 0 0 0 0 0 2.1191 5.2008 0.4792 C 0 0 1 0 0 0 2.8789 5.6886 1.0924 H 0 0 0 0 0 0 2.5274 3.7939 0.0770 C 0 0 0 0 0 0 1.1921 3.0581 0.0316 C 0 0 2 0 0 0 0.6441 3.3460 -0.8684 H 0 0 0 0 0 0 0.5493 3.5828 1.1841 O 0 0 0 0 0 0 1.3262 1.5310 0.1402 C 0 0 0 0 0 0 0.1362 0.9074 -0.2964 O 0 0 0 0 0 0 1.8810 5.9778 -0.6758 O 0 0 0 0 0 0 0.7889 7.8018 2.6979 C 0 0 0 0 0 0 0.0796 7.8717 1.7036 O 0 0 0 0 0 0 1.3169 8.9095 3.2270 N 0 0 0 0 0 0 2.3547 8.9663 4.2536 C 0 0 0 0 0 0 1.8867 8.4535 5.6229 C 0 0 0 0 0 0 1.9056 9.2055 6.5912 O 0 0 0 0 0 0 1.4809 7.1816 5.7418 N 0 0 0 0 0 0 1.3039 3.3067 3.5129 H 0 0 0 0 0 0 3.1593 3.3604 0.8532 H 0 0 0 0 0 0 3.0720 3.7432 -0.8663 H 0 0 0 0 0 0 1.5612 1.2335 1.1629 H 0 0 0 0 0 0 2.1389 1.1793 -0.4966 H 0 0 0 0 0 0 0.1733 -0.0130 -0.0871 H 0 0 0 0 0 0 2.6971 6.1428 -1.1223 H 0 0 0 0 0 0 1.0422 9.7778 2.7938 H 0 0 0 0 0 0 3.2332 8.4030 3.9352 H 0 0 0 0 0 0 2.6769 10.0029 4.3596 H 0 0 0 0 0 0 1.2966 6.8559 6.6779 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 23 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 16 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 34 1 0 0 0 M END > ZINC04628472 > 6_R_13_5_8_7 > 8_R_16_6_10_9 > 11_S_13_14_10_12 > 16.0106 > 8.89267e-05 > 1 > 6_R_13_5_8_7 > 8_R_16_6_10_9 > 11_S_13_14_10_12 > 6_R_13_5_8_7 > 8_R_16_6_10_9 > 11_S_13_14_10_12 > ZINC04628472-2079 $$$$ ZINC04628484 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -3.9168 5.0371 0.0498 C 0 0 0 0 0 0 -2.5861 4.9833 0.0181 N 0 0 0 0 0 0 -2.3529 3.6195 -0.0031 C 0 0 0 0 0 0 -3.5161 2.8994 0.0095 C 0 0 0 0 0 0 -4.5521 3.8474 0.0196 N 0 0 0 0 0 0 -5.9997 3.6900 0.0119 C 0 0 0 0 0 0 -6.5734 3.5333 1.4299 C 0 0 2 0 0 0 -6.0272 2.7621 1.9761 H 0 0 0 0 0 0 -8.0709 3.1981 1.4497 C 0 0 0 0 0 0 -8.5357 3.3167 2.7869 O 0 0 0 0 0 0 -6.4615 4.7470 2.1365 O 0 0 0 0 0 0 -3.5236 1.4555 0.0151 C 0 0 0 0 0 0 -4.8536 0.4525 0.0615 S 0 0 0 0 0 0 -2.2664 0.9306 -0.0095 N 0 0 0 0 0 0 -2.2124 -0.0727 -0.0037 H 0 0 0 0 0 0 -1.0913 1.7109 -0.0289 C 0 0 0 0 0 0 -1.0926 3.0097 -0.0274 N 0 0 0 0 0 0 0.0663 0.9651 -0.0501 N 0 0 0 0 0 0 -4.4505 5.9761 0.0861 H 0 0 0 0 0 0 -6.4391 4.5651 -0.4691 H 0 0 0 0 0 0 -6.2696 2.8502 -0.6246 H 0 0 0 0 0 0 -8.6330 3.8810 0.8101 H 0 0 0 0 0 0 -8.2401 2.1857 1.0783 H 0 0 0 0 0 0 -9.4426 3.0467 2.8183 H 0 0 0 0 0 0 -7.0924 4.6437 2.8451 H 0 0 0 0 0 0 0.1385 -0.0390 -0.0452 H 0 0 0 0 0 0 0.9645 1.4275 -0.0602 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 17 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 11 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 23 1 0 0 0 10 24 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 M END > ZINC04628484 > 7_R_11_9_6_8 > -28.1755 > 7.26781e-05 > 1 > 7_R_11_9_6_8 > 7_R_11_9_6_8 > ZINC04628484-2080 $$$$ ZINC04628614 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.0004 1.2751 -7.4160 C 0 0 0 0 0 0 0.1798 1.0438 -6.0191 C 0 0 0 0 0 0 -0.5419 1.9229 -5.2047 N 0 0 0 0 0 0 -1.3447 2.8935 -5.7957 C 0 0 0 0 0 0 -1.9525 3.6102 -4.7998 C 0 0 0 0 0 0 -1.5085 3.0650 -3.5876 N 0 0 0 0 0 0 -0.6620 2.0539 -3.8552 C 0 0 0 0 0 0 0.1879 1.0309 -2.7017 S 0 0 0 0 0 0 -0.6663 1.5586 -1.1869 C 0 0 2 0 0 0 -0.5970 2.6455 -1.1605 H 0 0 0 0 0 0 0.0192 0.9887 0.0640 C 0 0 2 0 0 0 -0.0720 -0.0996 0.0527 H 0 0 0 0 0 0 -0.6508 1.5705 1.3132 C 0 0 1 0 0 0 -0.4703 2.6465 1.3545 H 0 0 0 0 0 0 -2.1655 1.3064 1.3051 C 0 0 1 0 0 0 -2.6405 1.9020 2.0863 H 0 0 0 0 0 0 -2.8310 1.6138 -0.0640 C 0 0 2 0 0 0 -3.7866 1.0889 -0.1114 H 0 0 0 0 0 0 -2.0232 1.1331 -1.1456 O 0 0 0 0 0 0 -3.1203 3.1173 -0.2627 C 0 0 0 0 0 0 -3.7428 3.3170 -1.5145 O 0 0 0 0 0 0 -2.3413 -0.0426 1.6804 O 0 0 0 0 0 0 -0.0511 0.9549 2.4415 O 0 0 0 0 0 0 1.3933 1.3348 0.1094 O 0 0 0 0 0 0 -1.4572 3.0421 -7.1892 C 0 0 0 0 0 0 -0.7720 2.2221 -8.0075 N 0 0 0 0 0 0 0.5273 0.6366 -8.1088 H 0 0 0 0 0 0 0.8018 0.2778 -5.5807 H 0 0 0 0 0 0 -2.6447 4.4372 -4.8674 H 0 0 0 0 0 0 -3.8000 3.4687 0.5148 H 0 0 0 0 0 0 -2.2263 3.7356 -0.1933 H 0 0 0 0 0 0 -3.1395 3.0175 -2.1924 H 0 0 0 0 0 0 -1.6375 -0.1930 2.3070 H 0 0 0 0 0 0 0.8820 0.9724 2.2531 H 0 0 0 0 0 0 1.7561 1.1177 -0.7396 H 0 0 0 0 0 0 -2.0889 3.8058 -7.6233 H 0 0 0 0 0 0 1 26 1 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 26 2 0 0 0 25 36 1 0 0 0 M END > ZINC04628614 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_R_19_15_20_18 > 33.3017 > 0.000123227 > 1 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_R_19_15_20_18 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_R_19_15_20_18 > ZINC04628614-2081 $$$$ ZINC04632690 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.8106 4.6561 -0.9303 C 0 0 0 0 0 0 -0.8210 3.6292 -0.4096 C 0 0 0 0 0 0 -1.0687 2.2945 -0.4281 C 0 0 0 0 0 0 -0.1728 1.3430 0.0443 N 0 0 0 0 0 0 1.0517 1.7650 0.5904 C 0 0 0 0 0 0 1.8839 0.9784 1.0334 O 0 0 0 0 0 0 1.3024 3.1272 0.6069 N 0 0 0 0 0 0 2.1788 3.4316 0.9963 H 0 0 0 0 0 0 0.4469 4.1152 0.1366 C 0 0 0 0 0 0 0.7921 5.2932 0.2032 O 0 0 0 0 0 0 -0.4651 -0.1431 0.0217 C 0 0 2 0 0 0 -0.1978 -0.5144 1.0143 H 0 0 0 0 0 0 0.2884 -0.8150 -1.1270 C 0 0 0 0 0 0 -0.7088 -0.6629 -2.2545 C 0 0 2 0 0 0 -0.6743 0.3664 -2.6150 H 0 0 0 0 0 0 -2.0540 -0.8730 -1.5361 C 0 0 2 0 0 0 -2.8384 -0.3116 -2.0457 H 0 0 0 0 0 0 -1.8274 -0.3389 -0.2265 O 0 0 0 0 0 0 -2.4966 -2.3407 -1.3489 C 0 0 0 0 0 0 -3.8288 -2.3777 -0.8741 O 0 0 0 0 0 0 -0.3843 -1.7582 -3.6740 S 0 0 0 0 0 0 1.0573 -1.1312 -4.4513 C 0 0 0 0 0 0 1.7170 -1.7511 -5.5336 C 0 0 0 0 0 0 2.7519 -1.0198 -5.8684 N 0 0 0 0 0 0 3.3671 0.7696 -4.9900 H 0 0 0 0 0 0 2.6897 0.0176 -4.9874 N 0 0 3 0 0 0 1.6565 -0.0238 -4.1050 N 0 0 0 0 0 0 -1.3603 5.2361 -1.7365 H 0 0 0 0 0 0 -2.7202 4.1922 -1.3110 H 0 0 0 0 0 0 -2.0891 5.3455 -0.1325 H 0 0 0 0 0 0 -2.0155 1.9705 -0.8337 H 0 0 0 0 0 0 1.2548 -0.3490 -1.3189 H 0 0 0 0 0 0 0.4475 -1.8639 -0.8772 H 0 0 0 0 0 0 -2.4844 -2.8790 -2.2964 H 0 0 0 0 0 0 -1.8350 -2.8731 -0.6649 H 0 0 0 0 0 0 -4.0764 -3.2763 -0.7180 H 0 0 0 0 0 0 1.4755 -2.6679 -6.0516 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 27 2 0 0 0 23 37 1 0 0 0 23 24 2 0 0 0 24 26 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 M END > ZINC04632690 > 11_S_18_4_13_12 > 14_R_21_16_13_15 > 16_R_18_14_19_17 > -15.0538 > 8.90979e-05 > 1 > 11_S_18_4_13_12 > 14_R_21_16_13_15 > 16_R_18_14_19_17 > 11_S_18_4_13_12 > 14_R_21_16_13_15 > 16_R_18_14_19_17 > ZINC04632690-2082 $$$$ ZINC04632795 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.8359 3.2142 -0.7587 C 0 0 0 0 0 0 -1.5167 3.1206 -0.8628 N 0 0 0 0 0 0 -1.2536 1.8792 -0.3027 C 0 0 0 0 0 0 -2.4221 1.2327 0.0863 C 0 0 0 0 0 0 -3.4450 2.1540 -0.2042 N 0 0 0 0 0 0 -4.8887 2.0409 0.0092 C 0 0 2 0 0 0 -5.0611 1.3486 0.8343 H 0 0 0 0 0 0 -5.6389 1.5886 -1.2637 C 0 0 1 0 0 0 -5.3185 0.5727 -1.5021 H 0 0 0 0 0 0 -7.1577 1.5869 -1.0061 C 0 0 1 0 0 0 -7.4208 0.7263 -0.3882 H 0 0 0 0 0 0 -7.6446 2.8834 -0.3350 C 0 0 1 0 0 0 -8.6689 2.7571 0.0197 H 0 0 0 0 0 0 -6.7392 3.2904 0.8388 C 0 0 0 0 0 0 -5.3784 3.2892 0.4152 O 0 0 0 0 0 0 -7.6483 3.9243 -1.2975 O 0 0 0 0 0 0 -7.8317 1.5268 -2.2500 O 0 0 0 0 0 0 -5.3478 2.3913 -2.3944 O 0 0 0 0 0 0 -2.7649 -0.1185 0.6091 C 0 0 0 0 0 0 -3.7890 -0.7040 0.2719 O 0 0 0 0 0 0 -1.9685 -0.6584 1.5195 N 0 0 0 0 0 0 0.0675 1.3762 -0.3062 N 0 0 0 0 0 0 0.7830 1.0081 0.7640 C 0 0 0 0 0 0 0.3104 0.7638 1.8738 O 0 0 0 0 0 0 -3.3855 4.0780 -1.1046 H 0 0 0 0 0 0 -6.8660 2.6034 1.6771 H 0 0 0 0 0 0 -7.0054 4.2828 1.2047 H 0 0 0 0 0 0 -6.7324 4.0553 -1.5308 H 0 0 0 0 0 0 -8.1048 2.4326 -2.3903 H 0 0 0 0 0 0 -5.9627 2.0936 -3.0571 H 0 0 0 0 0 0 -1.1275 -0.1577 1.8204 H 0 0 0 0 0 0 -2.2024 -1.5583 1.9040 H 0 0 0 0 0 0 0.6090 1.6125 -1.1229 H 0 0 0 0 0 0 1.8501 0.9207 0.5078 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 23 24 2 0 0 0 23 34 1 0 0 0 M END > ZINC04632795 > 6_S_15_5_8_7 > 8_R_18_6_10_9 > 10_R_17_8_12_11 > 12_R_16_10_14_13 > 2.38082 > 9.23169e-05 > 1 > 6_S_15_5_8_7 > 8_R_18_6_10_9 > 10_R_17_8_12_11 > 12_R_16_10_14_13 > 6_S_15_5_8_7 > 8_R_18_6_10_9 > 10_R_17_8_12_11 > 12_R_16_10_14_13 > ZINC04632795-2083 $$$$ ZINC04632862 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.5775 3.5796 -0.3861 C 0 0 0 0 0 0 3.3595 2.5290 -0.1911 N 0 0 0 0 0 0 2.4548 1.5466 0.2187 C 0 0 0 0 0 0 1.1615 2.0420 0.2675 C 0 0 0 0 0 0 1.2756 3.3848 -0.1286 N 0 0 0 0 0 0 0.2094 4.4330 -0.2751 C 0 0 2 0 0 0 -0.5369 4.2200 0.4913 H 0 0 0 0 0 0 -0.3760 4.4998 -1.7013 C 0 0 1 0 0 0 -1.4332 4.2350 -1.6369 H 0 0 0 0 0 0 -0.1874 5.9679 -2.0603 C 0 0 2 0 0 0 0.7117 6.1114 -2.6614 H 0 0 0 0 0 0 -0.0157 6.6491 -0.7022 C 0 0 1 0 0 0 -0.9877 6.7586 -0.2158 H 0 0 0 0 0 0 0.7693 5.6826 -0.0147 O 0 0 0 0 0 0 0.7237 7.9946 -0.7728 C 0 0 0 0 0 0 0.5472 8.7121 0.4340 O 0 0 0 0 0 0 -1.2268 6.4387 -2.7503 F 0 0 0 0 0 0 0.2736 3.6755 -2.6551 O 0 0 0 0 0 0 -0.1644 1.4325 0.5488 C 0 0 0 0 0 0 -1.2006 1.8732 0.0664 O 0 0 0 0 0 0 -0.2320 0.4169 1.4003 N 0 0 0 0 0 0 2.8927 0.2167 0.5187 N 0 3 0 0 0 0 2.3886 -0.3508 1.4847 O 0 0 0 0 0 0 3.7656 -0.2709 -0.1906 O 0 5 0 0 0 0 2.9622 4.5306 -0.7251 H 0 0 0 0 0 0 1.7845 7.8444 -0.9775 H 0 0 0 0 0 0 0.3174 8.5989 -1.5852 H 0 0 0 0 0 0 1.0814 9.4915 0.4111 H 0 0 0 0 0 0 -0.2571 3.6629 -3.4395 H 0 0 0 0 0 0 -1.1418 0.0304 1.5978 H 0 0 0 0 0 0 0.6040 0.0093 1.8059 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC04632862 > 6_S_14_5_8_7 > 8_S_18_10_6_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > 23.8432 > 6.1399e-05 > 1 > 6_S_14_5_8_7 > 8_S_18_10_6_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > 6_S_14_5_8_7 > 8_S_18_10_6_9 > 10_S_17_8_12_11 > 12_S_14_10_15_13 > ZINC04632862-2084 $$$$ ZINC04632863 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.3408 -1.4313 -5.1657 C 0 0 0 0 0 0 -2.9120 -0.5831 -4.0399 C 0 0 0 0 0 0 -3.7321 0.3002 -4.2776 O 0 0 0 0 0 0 -2.4744 -0.8366 -2.8024 N 0 0 0 0 0 0 -2.9512 -0.1400 -1.6107 C 0 0 1 0 0 0 -4.0342 -0.2389 -1.5038 H 0 0 0 0 0 0 -2.2639 -0.6754 -0.3538 C 0 0 1 0 0 0 -1.2017 -0.8241 -0.5580 H 0 0 0 0 0 0 -2.4319 0.3933 0.5688 O 0 0 0 0 0 0 -2.3613 1.6195 -0.0948 C 0 0 2 0 0 0 -3.0885 2.3089 0.3372 H 0 0 0 0 0 0 -2.5317 1.3284 -1.5954 C 0 0 2 0 0 0 -1.5839 1.4761 -2.1189 H 0 0 0 0 0 0 -3.5479 2.1160 -2.1723 O 0 0 0 0 0 0 -1.0166 2.2396 0.1527 N 0 0 0 0 0 0 0.0928 1.5907 0.5487 C 0 0 0 0 0 0 1.1772 2.3391 0.6753 N 0 0 0 0 0 0 0.7087 3.6155 0.3520 C 0 0 0 0 0 0 -0.6374 3.5869 0.0468 C 0 0 0 0 0 0 -1.5602 4.7042 -0.2661 C 0 0 0 0 0 0 -1.3420 5.8206 0.1818 O 0 0 0 0 0 0 -2.6034 4.5177 -1.0691 N 0 0 0 0 0 0 1.5667 4.7594 0.3350 N 0 3 0 0 0 0 2.3333 4.9058 1.2818 O 0 0 0 0 0 0 1.5271 5.4830 -0.6551 O 0 5 0 0 0 0 -2.8941 -1.9547 0.2208 C 0 0 0 0 0 0 -1.9308 -2.6380 0.9977 O 0 0 0 0 0 0 -1.2608 -1.3019 -5.2353 H 0 0 0 0 0 0 -2.5603 -2.4863 -5.0023 H 0 0 0 0 0 0 -2.7791 -1.1384 -6.1205 H 0 0 0 0 0 0 -1.7910 -1.5682 -2.6747 H 0 0 0 0 0 0 -3.7926 1.6856 -2.9963 H 0 0 0 0 0 0 0.1127 0.5294 0.7496 H 0 0 0 0 0 0 -2.8648 3.6190 -1.4837 H 0 0 0 0 0 0 -3.1716 5.3266 -1.2648 H 0 0 0 0 0 0 -3.7778 -1.7188 0.8159 H 0 0 0 0 0 0 -3.2128 -2.6211 -0.5819 H 0 0 0 0 0 0 -2.3714 -3.2591 1.5597 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 32 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 26 27 1 0 0 0 26 36 1 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC04632863 > 5_S_4_12_7_6 > 7_R_9_26_5_8 > 10_R_9_15_12_11 > 12_R_14_10_5_13 > -15.2448 > 6.88977e-05 > 1 > 5_S_4_12_7_6 > 7_R_9_26_5_8 > 10_R_9_15_12_11 > 12_R_14_10_5_13 > 5_S_4_12_7_6 > 7_R_9_26_5_8 > 10_R_9_15_12_11 > 12_R_14_10_5_13 > ZINC04632863-2085 $$$$ ZINC04632895 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.2138 1.5401 -1.5696 C 0 0 0 0 0 0 0.1397 2.1382 -0.6781 C 0 0 0 0 0 0 -0.2191 3.4458 -0.7348 C 0 0 0 0 0 0 -1.2006 3.9990 0.0710 N 0 0 0 0 0 0 -1.8817 3.1948 1.0008 C 0 0 0 0 0 0 -2.7822 3.6138 1.7244 O 0 0 0 0 0 0 -1.5080 1.8618 1.0605 N 0 0 0 0 0 0 -1.9906 1.2767 1.7222 H 0 0 0 0 0 0 -0.5299 1.2556 0.2799 C 0 0 0 0 0 0 -0.2945 0.0599 0.4329 O 0 0 0 0 0 0 -1.5526 5.4249 0.0178 C 0 0 0 0 0 0 -2.3556 5.7145 -1.2472 C 0 0 0 0 0 0 -1.7811 6.0243 -2.2885 O 0 0 0 0 0 0 -3.6830 5.5809 -1.1553 N 0 0 0 0 0 0 -4.6180 5.7927 -2.2566 C 0 0 0 0 0 0 -4.6485 4.5992 -3.2254 C 0 0 0 0 0 0 -5.6324 4.8072 -4.3350 C 0 0 0 0 0 0 -5.3973 5.1548 -5.6469 C 0 0 0 0 0 0 -6.6478 5.2189 -6.2420 N 0 0 0 0 0 0 -6.8504 5.4473 -7.2044 H 0 0 0 0 0 0 -7.5514 4.9215 -5.3053 C 0 0 0 0 0 0 -7.0052 4.6632 -4.1242 N 0 0 0 0 0 0 0.7954 0.7322 -2.1711 H 0 0 0 0 0 0 1.6424 2.2796 -2.2456 H 0 0 0 0 0 0 2.0193 1.1259 -0.9621 H 0 0 0 0 0 0 0.2771 4.0952 -1.4428 H 0 0 0 0 0 0 -2.0788 5.8043 0.8958 H 0 0 0 0 0 0 -0.6310 6.0072 -0.0232 H 0 0 0 0 0 0 -4.0625 5.2837 -0.2673 H 0 0 0 0 0 0 -5.6136 5.9518 -1.8407 H 0 0 0 0 0 0 -4.3577 6.7057 -2.7955 H 0 0 0 0 0 0 -3.6540 4.4360 -3.6421 H 0 0 0 0 0 0 -4.8996 3.6894 -2.6795 H 0 0 0 0 0 0 -4.4763 5.3537 -6.1774 H 0 0 0 0 0 0 -8.6166 4.8945 -5.4863 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 M END > ZINC04632895 > -61.5162 > 0.000158572 > 1 > ZINC04632895-2086 $$$$ ZINC04632901 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.5658 0.6956 1.8523 C 0 0 0 0 0 0 -1.0938 1.7390 0.8383 C 0 0 0 0 0 0 -0.0170 1.2620 -0.1686 C 0 0 1 0 0 0 -0.1734 0.1990 -0.3703 H 0 0 0 0 0 0 -0.7474 2.0582 -1.2523 C 0 0 0 0 0 0 -2.0125 1.9348 -0.3932 C 0 0 2 0 0 0 -2.5240 1.0009 -0.6388 H 0 0 0 0 0 0 -3.0408 2.9386 -0.3963 N 0 0 0 0 0 0 -4.3152 2.8550 0.1314 C 0 0 0 0 0 0 -4.8183 4.1421 -0.1392 C 0 0 0 0 0 0 -6.1423 4.3737 0.2933 C 0 0 0 0 0 0 -6.8039 3.3764 0.9192 N 0 0 0 0 0 0 -6.1837 2.2111 1.1069 C 0 0 0 0 0 0 -4.9620 1.8282 0.7600 N 0 0 0 0 0 0 -6.9106 1.2649 1.7496 N 0 0 0 0 0 0 -6.7915 5.5341 0.1224 N 0 0 0 0 0 0 -3.8649 4.9107 -0.7865 N 0 0 0 0 0 0 -2.7998 4.1755 -0.9280 N 0 0 0 0 0 0 1.4646 1.5191 0.0962 C 0 0 0 0 0 0 2.3571 1.0999 -1.0810 C 0 0 0 0 0 0 3.8449 1.3571 -0.8135 C 0 0 0 0 0 0 4.5946 0.9367 -1.9329 O 0 0 0 0 0 0 -0.7800 3.0135 1.6359 C 0 0 0 0 0 0 -0.8005 0.4850 2.5999 H 0 0 0 0 0 0 -2.4627 1.0252 2.3789 H 0 0 0 0 0 0 -1.8131 -0.2508 1.3704 H 0 0 0 0 0 0 -0.3752 3.0795 -1.3470 H 0 0 0 0 0 0 -0.8049 1.5650 -2.2231 H 0 0 0 0 0 0 -6.5707 0.3178 1.7225 H 0 0 0 0 0 0 -7.8997 1.4270 1.8478 H 0 0 0 0 0 0 -6.3320 6.3209 -0.3144 H 0 0 0 0 0 0 -7.7243 5.6655 0.4808 H 0 0 0 0 0 0 1.6319 2.5762 0.3045 H 0 0 0 0 0 0 1.7737 0.9823 0.9938 H 0 0 0 0 0 0 2.2046 0.0408 -1.2933 H 0 0 0 0 0 0 2.0535 1.6395 -1.9792 H 0 0 0 0 0 0 4.0256 2.4180 -0.6335 H 0 0 0 0 0 0 4.1776 0.8113 0.0708 H 0 0 0 0 0 0 5.5117 1.1058 -1.7739 H 0 0 0 0 0 0 -0.4535 3.8279 0.9882 H 0 0 0 0 0 0 -1.6549 3.3739 2.1782 H 0 0 0 0 0 0 0.0113 2.8470 2.3673 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 19 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC04632901 > 3_R_2_5_19_4 > 6_S_8_2_5_7 > -44.5141 > 4.63034e-05 > 1 > 3_R_2_5_19_4 > 6_S_8_2_5_7 > 3_R_2_5_19_4 > 6_S_8_2_5_7 > ZINC04632901-2087 $$$$ ZINC04632917 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -4.5769 11.6781 -0.9951 C 0 0 0 0 0 0 -3.3417 11.2050 -1.7701 C 0 0 0 0 0 0 -2.8393 9.8339 -1.2967 C 0 0 0 0 0 0 -1.6034 9.3622 -2.0741 C 0 0 0 0 0 0 -1.1147 8.0594 -1.6292 N 0 0 3 0 0 0 -0.1650 7.8762 -0.5223 C 0 0 0 0 0 0 -1.6180 6.9649 -2.3015 N 0 0 0 0 0 0 -1.2552 5.8250 -1.9512 N 0 0 0 0 0 0 -1.7972 4.7446 -2.6805 C 0 0 0 0 0 0 -1.5111 3.4256 -2.3940 C 0 0 0 0 0 0 -2.2299 2.7015 -3.3397 N 0 0 0 0 0 0 -2.2053 1.7035 -3.4781 H 0 0 0 0 0 0 -2.8943 3.5747 -4.1038 C 0 0 0 0 0 0 -2.6895 4.8378 -3.7583 N 0 0 0 0 0 0 -0.6551 2.7468 -1.4003 C 0 0 0 0 0 0 0.3390 3.2965 -0.9317 O 0 0 0 0 0 0 -1.0501 1.5278 -1.0055 N 0 0 0 0 0 0 -0.3004 0.8102 -0.0764 N 0 0 0 0 0 0 -4.3634 11.7714 0.0701 H 0 0 0 0 0 0 -4.9115 12.6522 -1.3529 H 0 0 0 0 0 0 -5.4065 10.9798 -1.1107 H 0 0 0 0 0 0 -2.5456 11.9432 -1.6646 H 0 0 0 0 0 0 -3.5801 11.1590 -2.8337 H 0 0 0 0 0 0 -3.6351 9.0954 -1.4055 H 0 0 0 0 0 0 -2.6027 9.8776 -0.2329 H 0 0 0 0 0 0 -0.7959 10.0877 -1.9697 H 0 0 0 0 0 0 -1.8312 9.3072 -3.1400 H 0 0 0 0 0 0 0.7332 7.3691 -0.8769 H 0 0 0 0 0 0 0.1215 8.8433 -0.1090 H 0 0 0 0 0 0 -0.6212 7.2820 0.2703 H 0 0 0 0 0 0 -3.5273 3.2852 -4.9307 H 0 0 0 0 0 0 -1.9188 1.1334 -1.3302 H 0 0 0 0 0 0 0.6630 1.1433 -0.1391 H 0 0 0 0 0 0 -0.6253 1.0446 0.8603 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC04632917 > 11.7349 > 0.000119713 > 1 > ZINC04632917-2088 $$$$ ZINC04632922 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.1784 1.2036 0.3202 C 0 0 0 0 0 0 -1.2303 2.0234 0.1932 N 0 0 0 0 0 0 -2.2108 1.7781 0.1743 H 0 0 0 0 0 0 -0.7056 3.2984 0.0917 C 0 0 0 0 0 0 0.6493 3.1891 0.1650 C 0 0 0 0 0 0 0.9945 1.8383 0.3115 N 0 0 0 0 0 0 1.4983 4.3743 0.0896 C 0 0 0 0 0 0 2.7268 4.3263 0.1300 O 0 0 0 0 0 0 0.7638 5.6838 -0.0568 C 0 0 0 0 0 0 -0.6097 5.7531 -0.1464 C 0 0 0 0 0 0 -1.4544 4.5199 -0.0593 C 0 0 0 0 0 0 -2.6830 4.5032 -0.0961 O 0 0 0 0 0 0 -1.4002 7.3484 -0.3247 S 0 0 0 0 0 0 -2.6221 7.1342 -1.6526 C 0 0 0 0 0 0 -3.0178 8.4840 -2.2610 C 0 0 0 0 0 0 -3.9345 8.2800 -3.3167 O 0 0 0 0 0 0 1.7164 7.1947 -0.1584 S 0 0 0 0 0 0 2.7089 7.2125 1.3631 C 0 0 0 0 0 0 3.3139 8.5986 1.6107 C 0 0 0 0 0 0 4.0188 8.6000 2.8353 O 0 0 0 0 0 0 -0.2681 0.1310 0.4207 H 0 0 0 0 0 0 -2.1978 6.4911 -2.4243 H 0 0 0 0 0 0 -3.5057 6.6305 -1.2596 H 0 0 0 0 0 0 -3.4718 9.1240 -1.5030 H 0 0 0 0 0 0 -2.1371 9.0025 -2.6428 H 0 0 0 0 0 0 -4.1877 9.1193 -3.6730 H 0 0 0 0 0 0 2.0703 6.9307 2.2009 H 0 0 0 0 0 0 3.5024 6.4678 1.2972 H 0 0 0 0 0 0 3.9920 8.8662 0.7989 H 0 0 0 0 0 0 2.5298 9.3563 1.6460 H 0 0 0 0 0 0 4.4285 9.4443 2.9556 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC04632922 > 40.3018 > 5.46221e-05 > 1 > ZINC04632922-2089 $$$$ ZINC04633084 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.0681 -0.7986 3.4949 C 0 0 0 0 0 0 -0.1661 -1.4009 4.0482 C 0 0 0 0 0 0 -0.3864 -1.7898 5.2640 N 0 0 0 0 0 0 -1.7106 -2.3310 5.4264 O 0 0 0 0 0 0 -1.2058 -1.5605 3.1258 N 0 0 0 0 0 0 -2.0581 -1.9536 3.4915 H 0 0 0 0 0 0 -1.1939 -1.1840 1.8383 C 0 0 0 0 0 0 -2.1796 -1.3128 1.1192 O 0 0 0 0 0 0 0.0455 -0.6631 1.3854 N 0 0 0 0 0 0 1.1498 -0.4609 2.2494 N 0 0 0 0 0 0 0.1351 -0.0828 -0.0104 C 0 0 2 0 0 0 -0.7444 -0.4221 -0.5611 H 0 0 0 0 0 0 1.4545 -0.4529 -0.7196 C 0 0 2 0 0 0 2.1272 -0.9683 -0.0333 H 0 0 0 0 0 0 1.9911 0.9174 -1.1136 C 0 0 1 0 0 0 1.5765 1.2304 -2.0743 H 0 0 0 0 0 0 1.4323 1.8246 -0.0126 C 0 0 2 0 0 0 1.9923 1.6840 0.9132 H 0 0 0 0 0 0 0.1095 1.3101 0.1105 O 0 0 0 0 0 0 1.3736 3.3108 -0.3983 C 0 0 0 0 0 0 1.1619 4.1134 0.7497 O 0 0 0 0 0 0 3.4052 0.8933 -1.1748 O 0 0 0 0 0 0 1.2647 -1.2276 -1.8875 O 0 0 0 0 0 0 1.9056 -0.6489 4.1764 H 0 0 0 0 0 0 -1.7311 -2.5404 6.3507 H 0 0 0 0 0 0 2.3210 3.6112 -0.8479 H 0 0 0 0 0 0 0.5920 3.4878 -1.1380 H 0 0 0 0 0 0 1.0098 5.0044 0.4751 H 0 0 0 0 0 0 3.6526 0.4024 -1.9432 H 0 0 0 0 0 0 2.0656 -1.6961 -2.0634 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 27 1 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 M END > ZINC04633084 > 11_S_19_9_13_12 > 13_S_23_11_15_14 > 15_R_22_13_17_16 > 17_R_19_15_20_18 > 39.7418 > 0.000103768 > 1 > 11_S_19_9_13_12 > 13_S_23_11_15_14 > 15_R_22_13_17_16 > 17_R_19_15_20_18 > 11_S_19_9_13_12 > 13_S_23_11_15_14 > 15_R_22_13_17_16 > 17_R_19_15_20_18 > ZINC04633084-2090 $$$$ ZINC04633154 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.6887 0.5139 -0.6167 C 0 0 0 0 0 0 1.9620 0.9802 0.6467 C 0 0 0 0 0 0 0.8079 1.5566 1.1804 N 0 0 0 0 0 0 -0.1343 1.4063 0.2556 C 0 0 0 0 0 0 0.3544 0.8130 -0.8423 N 0 0 0 0 0 0 -0.1446 0.6471 -1.7058 H 0 0 0 0 0 0 -1.4720 1.9386 0.4577 C 0 0 0 0 0 0 -2.6427 1.6267 -0.2253 C 0 0 0 0 0 0 -3.6682 2.4094 0.2582 N 0 3 0 0 0 0 -3.0752 3.1302 1.2464 C 0 0 0 0 0 0 -1.7787 2.8876 1.3984 N 0 0 0 0 0 0 -1.1196 3.2835 2.0618 H 0 0 0 0 0 0 -5.1164 2.4394 -0.1081 C 0 0 2 0 0 0 -5.5090 1.4682 0.1998 H 0 0 0 0 0 0 -5.2798 2.7603 -1.6031 C 0 0 2 0 0 0 -4.3217 3.0625 -2.0332 H 0 0 0 0 0 0 -6.2484 3.9348 -1.5788 C 0 0 1 0 0 0 -7.2872 3.5994 -1.5325 H 0 0 0 0 0 0 -5.8410 4.6160 -0.2672 C 0 0 2 0 0 0 -4.8719 5.1056 -0.3906 H 0 0 0 0 0 0 -5.7098 3.4885 0.5917 O 0 0 0 0 0 0 -6.8640 5.5825 0.3429 C 0 0 0 0 0 0 -6.2273 6.2644 1.4072 O 0 0 0 0 0 0 -6.0024 4.7159 -2.7298 O 0 0 0 0 0 0 -5.8298 1.6891 -2.3316 O 0 0 0 0 0 0 -2.8186 0.7218 -1.2079 N 0 0 0 0 0 0 2.3234 0.0245 -1.3443 H 0 0 0 0 0 0 2.8889 0.9531 1.2036 H 0 0 0 0 0 0 -3.6292 3.8343 1.8493 H 0 0 0 0 0 0 -7.1856 6.3160 -0.3979 H 0 0 0 0 0 0 -7.7523 5.0556 0.6952 H 0 0 0 0 0 0 -6.8483 6.8584 1.8079 H 0 0 0 0 0 0 -6.6558 5.3989 -2.7993 H 0 0 0 0 0 0 -6.0853 2.0328 -3.1808 H 0 0 0 0 0 0 -2.1980 -0.0713 -1.3064 H 0 0 0 0 0 0 -3.7386 0.5740 -1.6193 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 26 35 1 0 0 0 26 36 1 0 0 0 M CHG 1 9 1 M END > ZINC04633154 > 13_S_21_9_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > 70.9011 > 0.000143975 > 1 > 13_S_21_9_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > 13_S_21_9_15_14 > 15_S_25_13_17_16 > 17_R_24_15_19_18 > 19_R_21_17_22_20 > ZINC04633154-2091 $$$$ ZINC04633512 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 0.1969 6.2302 -4.6807 C 0 0 0 0 0 0 0.3899 6.2782 -3.4165 N 0 0 0 0 0 0 1.0017 5.1253 -2.9504 N 0 0 0 0 0 0 1.2964 4.1118 -3.9416 C 0 0 0 0 0 0 1.8635 2.9944 -3.6285 N 0 0 0 0 0 0 2.0418 2.2010 -4.6730 C 0 0 0 0 0 0 2.2089 1.4912 -5.5725 N 0 0 0 0 0 0 0.7285 4.7703 -5.5323 S 0 0 0 0 0 0 1.2276 5.0099 -1.4692 C 0 0 2 0 0 0 0.8401 5.9379 -1.0459 H 0 0 0 0 0 0 2.7073 4.7708 -1.1168 C 0 0 2 0 0 0 3.3342 4.7714 -2.0099 H 0 0 0 0 0 0 2.6817 3.3961 -0.4496 C 0 0 2 0 0 0 2.9377 2.6241 -1.1766 H 0 0 0 0 0 0 1.2210 3.2421 -0.0007 C 0 0 1 0 0 0 1.0688 3.7559 0.9507 H 0 0 0 0 0 0 0.4901 3.9219 -1.0105 O 0 0 0 0 0 0 0.7531 1.7801 0.0704 C 0 0 0 0 0 0 -0.4252 1.6779 0.8490 O 0 0 0 0 0 0 3.5849 3.3593 0.6472 O 0 0 0 0 0 0 3.2070 5.7358 -0.2021 O 0 0 0 0 0 0 -0.2675 7.0117 -5.2820 H 0 0 0 0 0 0 1.5221 1.1678 0.5436 H 0 0 0 0 0 0 0.5904 1.3789 -0.9311 H 0 0 0 0 0 0 -0.7663 0.8001 0.7711 H 0 0 0 0 0 0 3.2816 4.0221 1.2549 H 0 0 0 0 0 0 4.0830 5.4498 0.0221 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 3 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 24 1 0 0 0 19 25 1 0 0 0 20 26 1 0 0 0 21 27 1 0 0 0 M END > ZINC04633512 > 9_S_17_3_11_10 > 11_S_21_9_13_12 > 13_S_20_11_15_14 > 15_S_17_13_18_16 > 38.5246 > 5.43926e-05 > 1 > 9_S_17_3_11_10 > 11_S_21_9_13_12 > 13_S_20_11_15_14 > 15_S_17_13_18_16 > 9_S_17_3_11_10 > 11_S_21_9_13_12 > 13_S_20_11_15_14 > 15_S_17_13_18_16 > ZINC04633512-2092 $$$$ ZINC04633681 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.6756 3.5420 -0.1570 C 0 0 0 0 0 0 1.3728 3.4432 -0.2374 N 0 0 0 0 0 0 1.1473 2.0756 -0.1539 C 0 0 0 0 0 0 -0.0143 1.2676 -0.1744 C 0 0 0 0 0 0 0.1225 -0.0732 -0.0709 N 0 0 0 0 0 0 1.3448 -0.5943 0.0492 C 0 0 0 0 0 0 2.5264 0.0169 0.0813 N 0 0 0 0 0 0 2.3735 1.3699 -0.0218 C 0 0 0 0 0 0 3.3503 2.3477 -0.0201 N 0 0 0 0 0 0 4.7652 2.1567 0.0874 C 0 0 2 0 0 0 5.0637 1.5003 -0.7318 H 0 0 0 0 0 0 5.3870 1.7569 1.4271 C 0 0 2 0 0 0 4.6056 1.5438 2.1577 H 0 0 0 0 0 0 5.7837 3.2364 1.4993 C 0 0 2 0 0 0 5.0508 3.7827 2.0979 H 0 0 0 0 0 0 5.5126 3.3971 0.0825 O 0 0 0 0 0 0 7.2138 3.6551 1.8252 C 0 0 0 0 0 0 7.2563 5.0564 2.0042 O 0 0 0 0 0 0 6.4500 0.6633 1.4134 C 0 0 0 0 0 0 7.0392 0.5371 2.6940 O 0 0 0 0 0 0 1.3938 -1.9502 0.1501 N 0 0 0 0 0 0 -1.2457 1.7781 -0.2933 N 0 0 0 0 0 0 3.1951 4.4916 -0.1912 H 0 0 0 0 0 0 7.5476 3.1881 2.7526 H 0 0 0 0 0 0 7.9071 3.3513 1.0401 H 0 0 0 0 0 0 8.1548 5.3166 2.1346 H 0 0 0 0 0 0 5.9985 -0.2904 1.1359 H 0 0 0 0 0 0 7.2232 0.8748 0.6734 H 0 0 0 0 0 0 7.5479 -0.2608 2.7216 H 0 0 0 0 0 0 0.5523 -2.4755 -0.0272 H 0 0 0 0 0 0 2.2868 -2.4093 0.0744 H 0 0 0 0 0 0 -2.0444 1.1647 -0.2914 H 0 0 0 0 0 0 -1.3434 2.7807 -0.3664 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 M END > ZINC04633681 > 10_S_16_9_12_11 > 12_S_10_14_19_13 > 14_S_16_17_12_15 > -28.5335 > 8.24939e-05 > 1 > 10_S_16_9_12_11 > 12_S_10_14_19_13 > 14_S_16_17_12_15 > 10_S_16_9_12_11 > 12_S_10_14_19_13 > 14_S_16_17_12_15 > ZINC04633681-2093 $$$$ ZINC04633698 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.1767 2.3976 2.3557 C 0 0 0 0 0 0 -2.7250 2.2008 2.3043 N 0 0 0 0 0 0 -1.9684 2.3406 3.4917 C 0 0 0 0 0 0 -0.6305 2.1517 3.4411 C 0 0 0 0 0 0 0.0598 1.7978 2.2004 C 0 0 0 0 0 0 1.2707 1.5783 2.1791 O 0 0 0 0 0 0 -0.7489 1.7169 1.1019 N 0 0 0 0 0 0 -2.1147 1.9030 1.1150 C 0 0 0 0 0 0 -2.7820 1.8005 0.0814 O 0 0 0 0 0 0 -0.1380 1.3877 -0.2018 C 0 0 0 0 0 0 -0.1236 2.3798 4.7242 N 0 0 0 0 0 0 -1.2373 2.6615 5.4494 C 0 0 0 0 0 0 -2.3827 2.6644 4.7762 N 0 0 0 0 0 0 -1.1757 2.9246 6.7996 N 0 0 0 0 0 0 1.3163 2.3690 5.1778 C 0 0 1 0 0 0 1.8791 1.7633 4.4721 H 0 0 0 0 0 0 1.8349 3.7991 5.3234 C 0 0 1 0 0 0 1.0206 4.4788 5.5858 H 0 0 0 0 0 0 2.8110 3.6323 6.4693 C 0 0 2 0 0 0 3.7499 3.1915 6.1261 H 0 0 0 0 0 0 2.0655 2.6412 7.3695 C 0 0 1 0 0 0 1.3194 3.1804 7.9559 H 0 0 0 0 0 0 1.4087 1.7722 6.4428 O 0 0 0 0 0 0 2.9780 1.7992 8.2763 C 0 0 0 0 0 0 2.2224 1.2616 9.3444 O 0 0 0 0 0 0 3.0289 4.9028 7.0543 O 0 0 0 0 0 0 2.5718 4.2525 4.2135 O 0 0 0 0 0 0 -4.4648 3.2541 1.7448 H 0 0 0 0 0 0 -4.6966 1.5189 1.9711 H 0 0 0 0 0 0 -4.5432 2.5759 3.3666 H 0 0 0 0 0 0 -0.4978 0.4187 -0.5510 H 0 0 0 0 0 0 0.9519 1.3420 -0.1967 H 0 0 0 0 0 0 -0.4095 2.1325 -0.9520 H 0 0 0 0 0 0 -2.0436 2.9061 7.3124 H 0 0 0 0 0 0 -0.3677 2.5488 7.2822 H 0 0 0 0 0 0 3.4622 1.0039 7.7076 H 0 0 0 0 0 0 3.7667 2.4198 8.7029 H 0 0 0 0 0 0 2.7326 0.5947 9.7798 H 0 0 0 0 0 0 3.4981 4.7917 7.8674 H 0 0 0 0 0 0 3.0067 5.0466 4.4967 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 27 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 27 40 1 0 0 0 M END > ZINC04633698 > 15_R_23_11_17_16 > 17_R_27_15_19_18 > 19_S_26_17_21_20 > 21_S_23_19_24_22 > 17.9362 > 0.000113388 > 1 > 15_R_23_11_17_16 > 17_R_27_15_19_18 > 19_S_26_17_21_20 > 21_S_23_19_24_22 > 15_R_23_11_17_16 > 17_R_27_15_19_18 > 19_S_26_17_21_20 > 21_S_23_19_24_22 > ZINC04633698-2094 $$$$ ZINC04633700 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.1137 -2.1120 0.6563 C 0 0 0 0 0 0 1.1846 -1.9712 0.5960 N 0 0 0 0 0 0 1.3468 -0.6432 0.2265 C 0 0 0 0 0 0 2.4734 0.1759 -0.0242 C 0 0 0 0 0 0 2.2770 1.4640 -0.3819 N 0 0 0 0 0 0 1.0292 1.9235 -0.4906 C 0 0 0 0 0 0 -0.1247 1.2941 -0.2871 N 0 0 0 0 0 0 0.0862 -0.0049 0.0745 C 0 0 0 0 0 0 -0.8519 -0.9802 0.3695 N 0 0 0 0 0 0 -2.3014 -0.8420 0.3330 C 0 0 1 0 0 0 -2.5306 0.2024 0.5527 H 0 0 0 0 0 0 -2.8621 -1.1685 -1.0672 C 0 0 0 0 0 0 -2.9899 -2.6829 -1.2976 C 0 0 0 0 0 0 -3.9203 -3.3482 -0.2588 C 0 0 2 0 0 0 -4.9496 -3.0981 -0.5216 H 0 0 0 0 0 0 -3.7004 -2.7845 1.1403 C 0 0 0 0 0 0 -2.9766 -1.6825 1.4053 C 0 0 0 0 0 0 -3.7802 -4.8810 -0.2900 C 0 0 0 0 0 0 -4.7305 -5.4783 0.5690 O 0 0 0 0 0 0 0.9168 3.2279 -0.8606 N 0 0 0 0 0 0 3.7298 -0.2745 0.0771 N 0 0 0 0 0 0 -0.5755 -3.0556 0.9134 H 0 0 0 0 0 0 -3.8483 -0.7136 -1.1707 H 0 0 0 0 0 0 -2.2414 -0.7130 -1.8406 H 0 0 0 0 0 0 -1.9984 -3.1341 -1.2581 H 0 0 0 0 0 0 -3.3662 -2.8733 -2.3033 H 0 0 0 0 0 0 -4.1752 -3.3192 1.9514 H 0 0 0 0 0 0 -2.8670 -1.3452 2.4264 H 0 0 0 0 0 0 -3.9403 -5.2532 -1.3033 H 0 0 0 0 0 0 -2.7765 -5.1852 0.0108 H 0 0 0 0 0 0 -4.6719 -6.4191 0.4882 H 0 0 0 0 0 0 0.0136 3.6685 -0.7893 H 0 0 0 0 0 0 1.7456 3.8005 -0.8570 H 0 0 0 0 0 0 3.8746 -1.2377 0.3428 H 0 0 0 0 0 0 4.4989 0.3447 -0.1212 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC04633700 > 10_S_9_17_12_11 > 14_R_18_16_13_15 > -28.8177 > 0.000112853 > 1 > 10_S_9_17_12_11 > 14_R_18_16_13_15 > 10_S_9_17_12_11 > 14_R_18_16_13_15 > ZINC04633700-2095 $$$$ ZINC04633720 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.8042 2.9604 1.3474 C 0 0 0 0 0 0 -0.7320 3.2508 2.8553 C 0 0 0 0 0 0 -0.3470 1.9293 3.5404 C 0 0 1 0 0 0 -1.2670 1.4181 3.8310 H 0 0 0 0 0 0 0.3081 1.1054 2.4297 C 0 0 0 0 0 0 -0.5042 1.4622 1.1836 C 0 0 2 0 0 0 -1.4539 0.9266 1.2468 H 0 0 0 0 0 0 0.1817 1.0762 -0.1409 C 0 0 0 0 0 0 -0.5847 1.4953 -1.2999 N 0 0 0 0 0 0 -1.6982 0.8996 -1.8579 C 0 0 0 0 0 0 -1.9732 1.7666 -2.9325 C 0 0 0 0 0 0 -3.0948 1.4153 -3.7152 C 0 0 0 0 0 0 -3.7940 0.3078 -3.3851 N 0 0 0 0 0 0 -3.4002 -0.4138 -2.3349 C 0 0 0 0 0 0 -2.3870 -0.2238 -1.4994 N 0 0 0 0 0 0 -4.1490 -1.5127 -2.0735 N 0 0 0 0 0 0 -3.5150 2.1185 -4.7763 N 0 0 0 0 0 0 -1.0486 2.7979 -2.9725 N 0 0 0 0 0 0 -0.2189 2.6198 -1.9850 N 0 0 0 0 0 0 0.5365 2.1006 4.7861 C 0 0 0 0 0 0 -0.1841 2.8000 5.7789 O 0 0 0 0 0 0 -0.0562 3.5619 0.8283 H 0 0 0 0 0 0 -1.7757 3.2236 0.9267 H 0 0 0 0 0 0 -1.6787 3.6273 3.2451 H 0 0 0 0 0 0 0.0170 4.0204 3.0463 H 0 0 0 0 0 0 0.2946 0.0359 2.6438 H 0 0 0 0 0 0 1.3486 1.4079 2.3008 H 0 0 0 0 0 0 0.3110 -0.0055 -0.1946 H 0 0 0 0 0 0 1.1786 1.5155 -0.2004 H 0 0 0 0 0 0 -4.0231 -1.9629 -1.1820 H 0 0 0 0 0 0 -5.0378 -1.5915 -2.5406 H 0 0 0 0 0 0 -3.0111 2.9390 -5.0825 H 0 0 0 0 0 0 -4.3006 1.8088 -5.3267 H 0 0 0 0 0 0 0.8303 1.1263 5.1793 H 0 0 0 0 0 0 1.4517 2.6433 4.5442 H 0 0 0 0 0 0 0.3671 2.9130 6.5391 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 20 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC04633720 > 3_S_20_5_2_4 > 6_R_8_5_1_7 > -41.776 > 6.34633e-05 > 1 > 3_S_20_5_2_4 > 6_R_8_5_1_7 > 3_S_20_5_2_4 > 6_R_8_5_1_7 > ZINC04633720-2096 $$$$ ZINC04633723 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 3.9046 -2.6889 -1.4854 C 0 0 0 0 0 0 2.8924 -2.7433 -2.5818 C 0 0 0 0 0 0 3.1874 -3.0854 -3.8310 N 0 0 0 0 0 0 1.9691 -3.0115 -4.5089 C 0 0 0 0 0 0 0.9773 -2.6268 -3.6375 C 0 0 0 0 0 0 1.5872 -2.4528 -2.3999 N 0 0 0 0 0 0 0.9225 -2.0253 -1.1788 C 0 0 0 0 0 0 0.7981 -0.4929 -1.1129 C 0 0 1 0 0 0 0.2342 -0.1833 -1.9947 H 0 0 0 0 0 0 0.0469 0.0268 0.1301 C 0 0 2 0 0 0 -0.9869 -0.3209 0.0913 H 0 0 0 0 0 0 0.0602 1.5656 0.1923 C 0 0 1 0 0 0 -0.2161 1.8861 1.1978 H 0 0 0 0 0 0 1.4439 2.1690 -0.1423 C 0 0 1 0 0 0 2.0996 2.0344 0.7198 H 0 0 0 0 0 0 2.1237 1.4756 -1.3459 C 0 0 1 0 0 0 3.1707 1.7824 -1.4009 H 0 0 0 0 0 0 2.0991 0.0937 -1.1715 O 0 0 0 0 0 0 1.4694 1.8814 -2.5090 O 0 0 0 0 0 0 2.1063 1.4331 -3.6979 C 0 0 0 0 0 0 1.2929 3.5497 -0.4156 O 0 0 0 0 0 0 -0.9276 2.1232 -0.6503 O 0 0 0 0 0 0 0.6112 -0.5213 1.3087 O 0 0 0 0 0 0 1.8133 -3.2949 -5.9071 N 0 3 0 0 0 0 0.6843 -3.1878 -6.3787 O 0 0 0 0 0 0 2.8074 -3.6206 -6.5487 O 0 5 0 0 0 0 3.6696 -3.4277 -0.7198 H 0 0 0 0 0 0 4.8981 -2.9037 -1.8793 H 0 0 0 0 0 0 3.9222 -1.6992 -1.0307 H 0 0 0 0 0 0 -0.0752 -2.4642 -3.8139 H 0 0 0 0 0 0 1.4716 -2.4057 -0.3175 H 0 0 0 0 0 0 -0.0654 -2.4848 -1.1425 H 0 0 0 0 0 0 1.5449 1.7796 -4.5655 H 0 0 0 0 0 0 3.1211 1.8248 -3.7779 H 0 0 0 0 0 0 2.1503 0.3440 -3.7450 H 0 0 0 0 0 0 1.1914 3.5897 -1.3612 H 0 0 0 0 0 0 -0.7371 3.0531 -0.6668 H 0 0 0 0 0 0 0.0551 -0.2941 2.0392 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC04633723 > 8_S_18_10_7_9 > 10_R_23_12_8_11 > 12_S_22_14_10_13 > 14_S_21_16_12_15 > 16_R_18_19_14_17 > 47.2411 > 8.06129e-05 > 1 > 8_S_18_10_7_9 > 10_R_23_12_8_11 > 12_S_22_14_10_13 > 14_S_21_16_12_15 > 16_R_18_19_14_17 > 8_S_18_10_7_9 > 10_R_23_12_8_11 > 12_S_22_14_10_13 > 14_S_21_16_12_15 > 16_R_18_19_14_17 > ZINC04633723-2097 $$$$ ZINC04633727 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.9640 3.3056 -4.0476 C 0 0 0 0 0 0 -2.6114 2.9017 -5.1091 N 0 0 0 0 0 0 -3.8984 2.6783 -4.6377 C 0 0 0 0 0 0 -5.1023 2.2349 -5.2352 C 0 0 0 0 0 0 -6.2095 2.1258 -4.4681 N 0 0 0 0 0 0 -6.1341 2.4359 -3.1723 C 0 0 0 0 0 0 -5.0936 2.8670 -2.4646 N 0 0 0 0 0 0 -3.9830 2.9714 -3.2500 C 0 0 0 0 0 0 -2.7100 3.3754 -2.8898 N 0 0 0 0 0 0 -2.2583 3.7839 -1.5729 C 0 0 0 0 0 0 -1.9321 2.5772 -0.6748 C 0 0 1 0 0 0 -2.8514 2.0072 -0.5215 H 0 0 0 0 0 0 -0.8768 1.6140 -1.2406 C 0 0 0 0 0 0 -0.1386 1.0233 -0.0283 C 0 0 0 0 0 0 -0.7642 1.6631 1.2215 C 0 0 2 0 0 0 -1.5744 1.0156 1.5630 H 0 0 0 0 0 0 -1.3939 2.9585 0.7049 C 0 0 0 0 0 0 0.2207 1.8752 2.3820 C 0 0 0 0 0 0 0.7018 0.6239 2.8259 O 0 0 0 0 0 0 -7.2907 2.2952 -2.4697 N 0 0 0 0 0 0 -5.1902 1.9187 -6.5328 N 0 0 0 0 0 0 -0.9137 3.5612 -4.0794 H 0 0 0 0 0 0 -3.0416 4.3908 -1.1158 H 0 0 0 0 0 0 -1.3864 4.4289 -1.6861 H 0 0 0 0 0 0 -0.1638 2.1463 -1.8708 H 0 0 0 0 0 0 -1.3373 0.8389 -1.8551 H 0 0 0 0 0 0 -0.2200 -0.0638 0.0108 H 0 0 0 0 0 0 0.9244 1.2593 -0.0926 H 0 0 0 0 0 0 -0.6345 3.7363 0.6122 H 0 0 0 0 0 0 -2.1765 3.3319 1.3666 H 0 0 0 0 0 0 1.0587 2.5022 2.0737 H 0 0 0 0 0 0 -0.2761 2.3809 3.2114 H 0 0 0 0 0 0 1.2917 0.7593 3.5525 H 0 0 0 0 0 0 -8.1458 2.1238 -2.9737 H 0 0 0 0 0 0 -7.3316 2.6565 -1.5302 H 0 0 0 0 0 0 -4.3606 1.9954 -7.1031 H 0 0 0 0 0 0 -6.0668 1.5954 -6.9089 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC04633727 > 11_S_10_17_13_12 > 15_R_18_17_14_16 > -17.387 > 9.63835e-05 > 1 > 11_S_10_17_13_12 > 15_R_18_17_14_16 > 11_S_10_17_13_12 > 15_R_18_17_14_16 > ZINC04633727-2098 $$$$ ZINC04633743 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.7664 3.5198 -1.4602 C 0 0 0 0 0 0 1.0474 4.7242 -1.9541 N 0 0 0 0 0 0 2.1256 5.1595 -1.1699 C 0 0 0 0 0 0 2.4155 4.1822 -0.2418 C 0 0 0 0 0 0 1.5384 3.1279 -0.4338 N 0 0 0 0 0 0 1.4843 1.8381 0.3187 C 0 0 2 0 0 0 1.9224 2.0625 1.2920 H 0 0 0 0 0 0 2.2097 0.7037 -0.4315 C 0 0 1 0 0 0 2.8614 0.1829 0.2721 H 0 0 0 0 0 0 1.0599 -0.1854 -0.8899 C 0 0 1 0 0 0 1.3401 -1.2401 -0.9124 H 0 0 0 0 0 0 -0.0565 0.1000 0.1237 C 0 0 2 0 0 0 -1.0391 -0.0582 -0.3240 H 0 0 0 0 0 0 0.1401 1.4755 0.4430 O 0 0 0 0 0 0 0.0647 -0.7366 1.4166 C 0 0 0 0 0 0 -1.1729 -0.7465 2.0995 O 0 0 0 0 0 0 0.6521 0.2015 -2.2031 O 0 0 0 0 0 0 2.9186 1.0963 -1.5867 O 0 0 0 0 0 0 3.8546 4.1849 1.1848 Br 0 0 0 0 0 0 2.7620 6.4308 -1.3643 N 0 3 0 0 0 0 2.3615 7.1363 -2.2857 O 0 0 0 0 0 0 3.6649 6.7505 -0.5996 O 0 5 0 0 0 0 -0.0252 2.8995 -1.8551 H 0 0 0 0 0 0 0.3142 -1.7715 1.1790 H 0 0 0 0 0 0 0.8534 -0.3560 2.0669 H 0 0 0 0 0 0 -1.0531 -1.1171 2.9614 H 0 0 0 0 0 0 -0.1720 -0.2246 -2.3972 H 0 0 0 0 0 0 2.2888 0.9210 -2.2880 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC04633743 > 6_S_14_5_8_7 > 8_R_18_6_10_9 > 10_R_17_8_12_11 > 12_R_14_10_15_13 > 60.3556 > 6.57873e-05 > 1 > 6_S_14_5_8_7 > 8_R_18_6_10_9 > 10_R_17_8_12_11 > 12_R_14_10_15_13 > 6_S_14_5_8_7 > 8_R_18_6_10_9 > 10_R_17_8_12_11 > 12_R_14_10_15_13 > ZINC04633743-2099 $$$$ ZINC04633746 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 2.4773 4.3869 2.7781 C 0 0 0 0 0 0 2.5442 3.9820 1.4698 C 0 0 0 0 0 0 1.2610 3.5960 1.0870 N 0 0 0 0 0 0 0.4849 3.7770 2.1846 C 0 0 0 0 0 0 1.1718 4.2554 3.2284 N 0 0 0 0 0 0 -0.9424 3.4845 2.2807 N 0 3 0 0 0 0 -1.4893 2.8826 1.3639 O 0 0 0 0 0 0 -1.5333 3.8422 3.2965 O 0 5 0 0 0 0 0.8986 3.0962 -0.2822 C 0 0 2 0 0 0 -0.0560 3.5629 -0.5279 H 0 0 0 0 0 0 0.8881 1.5569 -0.2933 C 0 0 2 0 0 0 0.8878 1.1537 0.7215 H 0 0 0 0 0 0 2.1566 1.2136 -1.0624 C 0 0 1 0 0 0 2.0545 0.2951 -1.6427 H 0 0 0 0 0 0 2.3349 2.4374 -1.9753 C 0 0 1 0 0 0 1.6384 2.3380 -2.8107 H 0 0 0 0 0 0 1.9017 3.5204 -1.1614 O 0 0 0 0 0 0 3.7607 2.6853 -2.5008 C 0 0 0 0 0 0 3.7280 3.4782 -3.6722 O 0 0 0 0 0 0 3.2329 1.0452 -0.1537 O 0 0 0 0 0 0 -0.2418 1.0534 -0.9736 O 0 0 0 0 0 0 3.2607 4.7561 3.4249 H 0 0 0 0 0 0 3.3769 3.9338 0.7838 H 0 0 0 0 0 0 4.3734 3.1605 -1.7336 H 0 0 0 0 0 0 4.2367 1.7390 -2.7589 H 0 0 0 0 0 0 4.5933 3.8180 -3.8423 H 0 0 0 0 0 0 3.9788 0.7087 -0.6255 H 0 0 0 0 0 0 -0.3143 0.1268 -0.7998 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 25 1 0 0 0 19 26 1 0 0 0 20 27 1 0 0 0 21 28 1 0 0 0 M CHG 2 6 1 8 -1 M END > ZINC04633746 > 9_S_17_3_11_10 > 11_S_21_9_13_12 > 13_R_20_11_15_14 > 15_S_17_13_18_16 > 65.5277 > 0.000108577 > 1 > 9_S_17_3_11_10 > 11_S_21_9_13_12 > 13_R_20_11_15_14 > 15_S_17_13_18_16 > 9_S_17_3_11_10 > 11_S_21_9_13_12 > 13_R_20_11_15_14 > 15_S_17_13_18_16 > ZINC04633746-2100 $$$$ ZINC04633812 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -3.4975 -0.8876 -0.0426 C 0 0 0 0 0 0 -2.3642 0.0963 0.2691 C 0 0 0 0 0 0 -1.0551 -0.5443 0.2472 N 0 0 0 0 0 0 0.1215 0.1436 0.5099 C 0 0 0 0 0 0 1.1961 -0.7502 0.5261 N 0 0 0 0 0 0 1.0146 -1.6991 0.8007 H 0 0 0 0 0 0 2.4755 -0.5919 0.1550 C 0 0 0 0 0 0 3.2295 -1.5607 0.1843 O 0 0 0 0 0 0 2.9240 0.7387 -0.3359 C 0 0 0 0 0 0 2.3673 1.9318 0.0430 C 0 0 0 0 0 0 1.2410 2.1764 0.9595 C 0 0 0 0 0 0 1.2809 3.1244 1.7341 O 0 0 0 0 0 0 0.1031 1.4112 0.7865 N 0 0 0 0 0 0 3.1204 2.9433 -0.5670 N 0 0 0 0 0 0 4.0860 2.2857 -1.2292 C 0 0 0 0 0 0 4.0258 0.9632 -1.1605 N 0 0 0 0 0 0 2.9677 4.4371 -0.4991 C 0 0 2 0 0 0 2.0082 4.6420 -0.0250 H 0 0 0 0 0 0 3.0823 5.0935 -1.8886 C 0 0 2 0 0 0 3.2871 4.3754 -2.6834 H 0 0 0 0 0 0 4.2310 6.0924 -1.7063 C 0 0 2 0 0 0 5.1522 5.6648 -2.1065 H 0 0 0 0 0 0 4.3388 6.2313 -0.1808 C 0 0 1 0 0 0 3.5859 6.9309 0.1903 H 0 0 0 0 0 0 4.0268 4.9230 0.2633 O 0 0 0 0 0 0 5.7425 6.5832 0.3295 C 0 0 0 0 0 0 5.6631 6.8549 1.7107 O 0 0 0 0 0 0 3.9308 7.3280 -2.3554 O 0 0 0 0 0 0 1.9363 5.8419 -2.2189 O 0 0 0 0 0 0 -3.3884 -1.3248 -1.0357 H 0 0 0 0 0 0 -3.5374 -1.6974 0.6868 H 0 0 0 0 0 0 -4.4616 -0.3779 -0.0157 H 0 0 0 0 0 0 -2.5233 0.5485 1.2501 H 0 0 0 0 0 0 -2.3729 0.9155 -0.4527 H 0 0 0 0 0 0 -1.0711 -1.5029 -0.0628 H 0 0 0 0 0 0 4.8597 2.7937 -1.7859 H 0 0 0 0 0 0 6.4442 5.7686 0.1452 H 0 0 0 0 0 0 6.1268 7.4702 -0.1748 H 0 0 0 0 0 0 5.1690 6.1482 2.1080 H 0 0 0 0 0 0 4.5907 7.9656 -2.1211 H 0 0 0 0 0 0 2.3080 6.6949 -2.4506 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 29 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 28 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 37 1 0 0 0 26 38 1 0 0 0 27 39 1 0 0 0 28 40 1 0 0 0 29 41 1 0 0 0 M END > ZINC04633812 > 17_S_25_14_19_18 > 19_S_29_17_21_20 > 21_S_28_19_23_22 > 23_S_25_21_26_24 > 4.17928 > 0.00013756 > 1 > 17_S_25_14_19_18 > 19_S_29_17_21_20 > 21_S_28_19_23_22 > 23_S_25_21_26_24 > 17_S_25_14_19_18 > 19_S_29_17_21_20 > 21_S_28_19_23_22 > 23_S_25_21_26_24 > ZINC04633812-2101 $$$$ ZINC04633936 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.0128 1.2748 1.2993 C 0 0 0 0 0 0 1.2387 1.4428 -0.0195 C 0 0 1 0 0 0 0.7708 2.4291 -0.0300 H 0 0 0 0 0 0 2.1078 1.2659 -1.2923 C 0 0 1 0 0 0 2.3979 0.2178 -1.3913 H 0 0 0 0 0 0 1.3444 1.6668 -2.5575 C 0 0 0 0 0 0 1.5604 2.9019 -3.2063 C 0 0 0 0 0 0 0.8836 3.2760 -4.3072 N 0 0 0 0 0 0 -0.0333 2.4086 -4.7931 C 0 0 0 0 0 0 -0.2446 1.1571 -4.1218 C 0 0 0 0 0 0 0.4347 0.7837 -3.0099 N 0 0 0 0 0 0 -1.2258 0.3421 -4.7217 C 0 0 0 0 0 0 -1.9156 0.6611 -5.8152 N 0 0 0 0 0 0 -1.6151 1.8524 -6.3281 C 0 0 0 0 0 0 -0.7280 2.7398 -5.8932 N 0 0 0 0 0 0 -2.2868 2.1997 -7.4170 N 0 0 0 0 0 0 -1.5225 -0.8543 -4.1927 N 0 0 0 0 0 0 3.3056 1.9984 -1.1319 O 0 0 0 0 0 0 0.2282 0.4573 -0.0055 O 0 0 0 0 0 0 2.5185 0.3097 1.3454 H 0 0 0 0 0 0 2.7580 2.0587 1.4348 H 0 0 0 0 0 0 1.3366 1.3315 2.1532 H 0 0 0 0 0 0 2.2898 3.6079 -2.8358 H 0 0 0 0 0 0 -2.9917 1.5926 -7.8019 H 0 0 0 0 0 0 -2.1245 3.0932 -7.8524 H 0 0 0 0 0 0 -0.9051 -1.2271 -3.4869 H 0 0 0 0 0 0 -2.0748 -1.5048 -4.7281 H 0 0 0 0 0 0 3.7411 1.6626 -0.3624 H 0 0 0 0 0 0 -0.1791 0.4451 -0.8656 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 18 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC04633936 > 2_S_19_4_1_3 > 4_R_18_2_6_5 > -47.525 > 0.00010195 > 1 > 2_S_19_4_1_3 > 4_R_18_2_6_5 > 2_S_19_4_1_3 > 4_R_18_2_6_5 > ZINC04633936-2102 $$$$ ZINC03889008 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 1.9424 0.5258 0.8671 C 0 0 0 0 0 0 0.7343 1.2566 0.7519 O 0 0 0 0 0 0 -0.4289 0.5910 0.6392 C 0 0 0 0 0 0 -0.5099 -0.6385 0.6299 O 0 0 0 0 0 0 -1.6119 1.4942 0.5266 C 0 0 0 0 0 0 -1.4828 2.9036 0.5407 C 0 0 0 0 0 0 -2.6204 3.7282 0.4324 C 0 0 0 0 0 0 -3.9093 3.1617 0.3078 C 0 0 0 0 0 0 -4.0396 1.7568 0.2935 C 0 0 0 0 0 0 -2.9022 0.9318 0.4018 C 0 0 0 0 0 0 -5.1144 3.9987 0.1929 C 0 0 0 0 0 0 -5.0576 5.2832 0.2000 N 0 0 0 0 0 0 -6.2011 5.9480 0.0908 N 0 0 0 0 0 0 -6.2646 7.3357 0.0865 C 0 0 0 0 0 0 -5.1999 8.0689 0.1897 N 0 0 0 0 0 0 -5.3242 9.4446 0.1795 N 0 3 0 0 0 0 -5.4804 10.0345 1.2438 O 0 0 0 0 0 0 -5.2749 10.0372 -0.8936 O 0 5 0 0 0 0 -7.5580 7.8135 -0.0373 N 0 0 0 0 0 0 2.7855 1.2114 0.9490 H 0 0 0 0 0 0 1.9300 -0.1077 1.7551 H 0 0 0 0 0 0 2.0995 -0.1055 -0.0085 H 0 0 0 0 0 0 -0.5127 3.3706 0.6346 H 0 0 0 0 0 0 -2.4951 4.8024 0.4457 H 0 0 0 0 0 0 -5.0135 1.2986 0.1993 H 0 0 0 0 0 0 -3.0243 -0.1427 0.3888 H 0 0 0 0 0 0 -6.0751 3.4895 0.0999 H 0 0 0 0 0 0 -7.0439 5.4029 0.0091 H 0 0 0 0 0 0 -8.3940 7.2571 -0.1184 H 0 0 0 0 0 0 -7.7704 8.8029 -0.0565 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC03889008 > 19.3695 > 0.000118775 > 1 > ZINC03889008-2103 $$$$ ZINC03889017 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -2.1286 8.6821 0.9057 C 0 0 0 0 0 0 -3.3333 7.9007 0.4688 C 0 0 0 0 0 0 -4.6260 8.4896 0.3070 C 0 0 0 0 0 0 -5.5832 7.5983 -0.0982 C 0 0 0 0 0 0 -4.9244 6.0005 -0.2947 S 0 0 0 0 0 0 -3.3340 6.5534 0.1788 C 0 0 0 0 0 0 -2.2209 5.6123 0.2249 C 0 0 0 0 0 0 -2.2971 4.3760 -0.0541 N 0 0 0 0 0 0 -1.0444 3.6945 0.0807 N 0 0 0 0 0 0 -1.1962 2.4077 0.0916 C 0 0 0 0 0 0 0.0151 1.5421 0.2125 C 0 0 0 0 0 0 1.3461 1.8827 -0.2052 C 0 0 0 0 0 0 2.1695 0.8983 0.0418 N 0 0 0 0 0 0 1.3674 -0.0995 0.6157 O 0 0 0 0 0 0 0.0312 0.3245 0.7049 N 0 0 0 0 0 0 1.8062 3.0642 -0.8044 N 0 0 0 0 0 0 -2.3958 1.7276 -0.0226 N 0 0 0 0 0 0 -1.3424 8.6515 0.1508 H 0 0 0 0 0 0 -2.3713 9.7306 1.0796 H 0 0 0 0 0 0 -1.7157 8.2860 1.8339 H 0 0 0 0 0 0 -4.8086 9.5389 0.4917 H 0 0 0 0 0 0 -6.6308 7.7775 -0.2940 H 0 0 0 0 0 0 -1.2639 6.0474 0.5296 H 0 0 0 0 0 0 1.1808 3.8601 -0.8104 H 0 0 0 0 0 0 2.7959 3.2446 -0.8524 H 0 0 0 0 0 0 -2.4853 0.7270 0.0543 H 0 0 0 0 0 0 -3.2573 2.2453 -0.1031 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC03889017 > 22.3996 > 0.000138404 > 1 > ZINC03889017-2104 $$$$ ZINC03889045 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -6.6730 9.1637 0.0681 C 0 0 0 0 0 0 -5.4243 8.3068 0.1137 C 0 0 0 0 0 0 -5.5039 6.9262 -0.1485 C 0 0 0 0 0 0 -4.3421 6.1351 -0.1020 C 0 0 0 0 0 0 -3.0932 6.7140 0.2121 C 0 0 0 0 0 0 -3.0006 8.1016 0.4711 C 0 0 0 0 0 0 -4.1787 8.8901 0.4223 C 0 0 0 0 0 0 -1.7508 8.6120 0.7574 O 0 0 0 0 0 0 -1.6346 10.0007 1.0303 C 0 0 0 0 0 0 -1.8362 5.8577 0.2529 C 0 0 0 0 0 0 -2.1109 4.4630 0.2009 O 0 0 0 0 0 0 -0.8851 3.7739 0.2130 N 0 0 0 0 0 0 -1.1031 2.5025 0.2559 C 0 0 0 0 0 0 0.0567 1.5634 0.2585 C 0 0 0 0 0 0 1.3680 1.8294 -0.2638 C 0 0 0 0 0 0 2.1409 0.7870 -0.1101 N 0 0 0 0 0 0 1.3262 -0.1716 0.5108 O 0 0 0 0 0 0 0.0336 0.3352 0.7233 N 0 0 0 0 0 0 1.8580 2.9925 -0.8761 N 0 0 0 0 0 0 -2.3529 1.9127 0.2823 N 0 0 0 0 0 0 -7.0728 9.2991 1.0732 H 0 0 0 0 0 0 -6.4530 10.1461 -0.3507 H 0 0 0 0 0 0 -7.4444 8.7016 -0.5486 H 0 0 0 0 0 0 -6.4526 6.4673 -0.3872 H 0 0 0 0 0 0 -4.4138 5.0784 -0.3110 H 0 0 0 0 0 0 -4.1503 9.9507 0.6177 H 0 0 0 0 0 0 -0.5921 10.2396 1.2397 H 0 0 0 0 0 0 -1.9447 10.6024 0.1749 H 0 0 0 0 0 0 -2.2197 10.2853 1.9059 H 0 0 0 0 0 0 -1.2893 6.0872 1.1695 H 0 0 0 0 0 0 -1.2029 6.1497 -0.5868 H 0 0 0 0 0 0 1.3024 3.8368 -0.8484 H 0 0 0 0 0 0 2.8452 3.0872 -1.0558 H 0 0 0 0 0 0 -2.5026 0.9225 0.3972 H 0 0 0 0 0 0 -3.1785 2.4904 0.3206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03889045 > 23.0505 > 0.000198739 > 1 > ZINC03889045-2105 $$$$ ZINC03889047 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 0.1983 1.3050 0.3019 C 0 0 0 0 0 0 -0.6525 1.6844 1.3742 O 0 0 0 0 0 0 -1.9446 1.2014 1.3743 C 0 0 0 0 0 0 -2.4871 0.3518 0.3799 C 0 0 0 0 0 0 -3.8231 -0.0876 0.4722 C 0 0 0 0 0 0 -4.6400 0.3116 1.5555 C 0 0 0 0 0 0 -4.0978 1.1579 2.5451 C 0 0 0 0 0 0 -2.7642 1.5944 2.4496 C 0 0 0 0 0 0 -2.2383 2.4109 3.4028 O 0 0 0 0 0 0 -6.0372 -0.1320 1.6766 C 0 0 0 0 0 0 -6.5850 -0.9031 0.8059 N 0 0 0 0 0 0 -7.8512 -1.2480 1.0033 N 0 0 0 0 0 0 -8.5475 -2.0755 0.1313 C 0 0 0 0 0 0 -7.9948 -2.5629 -0.9358 N 0 0 0 0 0 0 -8.7361 -3.3804 -1.7666 N 0 3 0 0 0 0 -9.3753 -2.8729 -2.6826 O 0 0 0 0 0 0 -8.7331 -4.5906 -1.5654 O 0 5 0 0 0 0 -9.8527 -2.3020 0.5333 N 0 0 0 0 0 0 0.3405 0.2239 0.2687 H 0 0 0 0 0 0 1.1784 1.7615 0.4404 H 0 0 0 0 0 0 -0.1918 1.6479 -0.6574 H 0 0 0 0 0 0 -1.9019 0.0216 -0.4642 H 0 0 0 0 0 0 -4.2179 -0.7361 -0.2980 H 0 0 0 0 0 0 -4.6971 1.4796 3.3842 H 0 0 0 0 0 0 -1.3375 2.5978 3.1723 H 0 0 0 0 0 0 -6.6053 0.2175 2.5405 H 0 0 0 0 0 0 -8.3050 -0.8831 1.8252 H 0 0 0 0 0 0 -10.2954 -1.9306 1.3587 H 0 0 0 0 0 0 -10.4896 -2.8842 0.0041 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC03889047 > 10.4399 > 0.000140485 > 1 > ZINC03889047-2106 $$$$ ZINC03889058 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -6.7471 6.8772 -0.1971 C 0 0 0 0 0 0 -5.3384 7.1794 0.1818 C 0 0 0 0 0 0 -4.6951 8.3055 0.6116 C 0 0 0 0 0 0 -3.3346 7.9360 0.8050 C 0 0 0 0 0 0 -3.2380 6.6105 0.4805 C 0 0 0 0 0 0 -4.4627 6.1402 0.0984 O 0 0 0 0 0 0 -2.1489 5.6452 0.4613 C 0 0 0 0 0 0 -2.2594 4.4282 0.1157 N 0 0 0 0 0 0 -1.0233 3.7068 0.1979 N 0 0 0 0 0 0 -1.2069 2.4282 0.0949 C 0 0 0 0 0 0 -0.0191 1.5238 0.1481 C 0 0 0 0 0 0 1.3247 1.8647 -0.2264 C 0 0 0 0 0 0 2.1197 0.8406 -0.0618 N 0 0 0 0 0 0 1.2862 -0.1826 0.4140 O 0 0 0 0 0 0 -0.0395 0.2671 0.5299 N 0 0 0 0 0 0 1.8217 3.0822 -0.7136 N 0 0 0 0 0 0 -2.4222 1.7922 -0.0869 N 0 0 0 0 0 0 -7.1667 6.1133 0.4574 H 0 0 0 0 0 0 -7.3718 7.7673 -0.1231 H 0 0 0 0 0 0 -6.8001 6.5106 -1.2223 H 0 0 0 0 0 0 -5.1467 9.2747 0.7674 H 0 0 0 0 0 0 -2.5216 8.5627 1.1409 H 0 0 0 0 0 0 -1.1806 6.0456 0.7777 H 0 0 0 0 0 0 1.2186 3.8924 -0.6516 H 0 0 0 0 0 0 2.8165 3.2386 -0.7361 H 0 0 0 0 0 0 -2.5383 0.7914 -0.0981 H 0 0 0 0 0 0 -3.2696 2.3377 -0.1273 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC03889058 > 21.9284 > 0.000113756 > 1 > ZINC03889058-2107 $$$$ ZINC03889069 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.8754 2.1110 1.2830 C 0 0 0 0 0 0 -0.8105 1.4045 2.6448 C 0 0 0 0 0 0 -0.8597 -0.1244 2.4800 C 0 0 0 0 0 0 0.2161 -0.5966 1.5684 N 0 3 0 0 0 0 1.0970 -0.3295 2.0042 H 0 0 0 0 0 0 0.1645 0.0492 0.2311 C 0 0 0 0 0 0 0.2282 1.5819 0.3557 C 0 0 0 0 0 0 0.3326 -2.0747 1.5110 C 0 0 0 0 0 0 1.5031 -2.4570 2.4136 C 0 0 0 0 0 0 2.1883 -1.5716 2.9362 O 0 0 0 0 0 0 1.6545 -3.7944 2.5339 O 0 0 0 0 0 0 2.7565 -4.1126 3.3530 N 0 0 0 0 0 0 2.8680 -5.3884 3.5299 C 0 0 0 0 0 0 3.9800 -5.8923 4.3922 C 0 0 0 0 0 0 4.6964 -5.1506 5.3936 C 0 0 0 0 0 0 5.5868 -5.9104 5.9724 N 0 0 0 0 0 0 5.4517 -7.1589 5.3474 O 0 0 0 0 0 0 4.4421 -7.1208 4.3721 N 0 0 0 0 0 0 4.5475 -3.8110 5.7845 N 0 0 0 0 0 0 2.0429 -6.3770 3.0159 N 0 0 0 0 0 0 -1.8543 1.9523 0.8266 H 0 0 0 0 0 0 -0.7721 3.1900 1.4136 H 0 0 0 0 0 0 -1.6371 1.7389 3.2747 H 0 0 0 0 0 0 0.1025 1.6952 3.1681 H 0 0 0 0 0 0 -0.7519 -0.5956 3.4591 H 0 0 0 0 0 0 -1.8340 -0.4259 2.0900 H 0 0 0 0 0 0 0.9998 -0.2957 -0.3814 H 0 0 0 0 0 0 -0.7505 -0.2462 -0.2863 H 0 0 0 0 0 0 1.2052 1.8862 0.7361 H 0 0 0 0 0 0 0.1338 2.0408 -0.6304 H 0 0 0 0 0 0 -0.5825 -2.5685 1.8402 H 0 0 0 0 0 0 0.5550 -2.4173 0.4997 H 0 0 0 0 0 0 4.0297 -3.1724 5.1989 H 0 0 0 0 0 0 5.2402 -3.4109 6.4005 H 0 0 0 0 0 0 1.2692 -6.2190 2.3942 H 0 0 0 0 0 0 2.2414 -7.3568 3.1807 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M CHG 1 4 1 M END > ZINC03889069 > 42.5513 > 0.000121833 > 1 > ZINC03889069-2108 $$$$ ZINC03889135 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.4961 10.7050 1.0033 C 0 0 0 0 0 0 -3.7847 10.2387 0.6303 O 0 0 0 0 0 0 -3.9315 8.8971 0.3423 C 0 0 0 0 0 0 -2.8846 7.9431 0.3917 C 0 0 0 0 0 0 -3.1261 6.5855 0.0808 C 0 0 0 0 0 0 -4.4320 6.1854 -0.2845 C 0 0 0 0 0 0 -5.4779 7.1254 -0.3366 C 0 0 0 0 0 0 -5.2223 8.4711 -0.0235 C 0 0 0 0 0 0 -6.2233 9.3908 -0.0691 O 0 0 0 0 0 0 -2.0137 5.6118 0.1421 C 0 0 0 0 0 0 -2.1290 4.3671 -0.0821 N 0 0 0 0 0 0 -0.8867 3.6645 0.0423 N 0 0 0 0 0 0 -1.0641 2.3940 0.2254 C 0 0 0 0 0 0 0.1353 1.5137 0.3593 C 0 0 0 0 0 0 1.4334 1.7560 -0.2048 C 0 0 0 0 0 0 2.2533 0.7850 0.0995 N 0 0 0 0 0 0 1.4814 -0.1057 0.8605 O 0 0 0 0 0 0 0.1668 0.3685 1.0019 N 0 0 0 0 0 0 1.8663 2.8363 -0.9875 N 0 0 0 0 0 0 -2.2817 1.7400 0.2911 N 0 0 0 0 0 0 -2.5431 11.7766 1.1970 H 0 0 0 0 0 0 -2.1454 10.2209 1.9158 H 0 0 0 0 0 0 -1.7683 10.5463 0.2064 H 0 0 0 0 0 0 -1.8837 8.2360 0.6687 H 0 0 0 0 0 0 -4.6372 5.1531 -0.5293 H 0 0 0 0 0 0 -6.4744 6.8163 -0.6168 H 0 0 0 0 0 0 -5.8670 10.2362 0.1692 H 0 0 0 0 0 0 -1.0387 6.0361 0.4043 H 0 0 0 0 0 0 1.2597 3.6430 -1.0599 H 0 0 0 0 0 0 2.8501 2.9690 -1.1584 H 0 0 0 0 0 0 -2.3786 0.7573 0.4937 H 0 0 0 0 0 0 -3.1408 2.2601 0.2108 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03889135 > 14.3922 > 0.000159346 > 1 > ZINC03889135-2109 $$$$ ZINC03889149 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.6026 2.1573 -0.2414 C 0 0 0 0 0 0 -0.4195 1.2300 0.0944 O 0 0 0 0 0 0 -0.0855 -0.1080 0.1683 C 0 0 0 0 0 0 1.2190 -0.6173 -0.0480 C 0 0 0 0 0 0 1.4700 -1.9988 0.0595 C 0 0 0 0 0 0 0.4256 -2.8825 0.3875 C 0 0 0 0 0 0 -0.8730 -2.3861 0.6037 C 0 0 0 0 0 0 -1.1307 -1.0021 0.4857 C 0 0 0 0 0 0 -2.3461 -0.4610 0.6861 N 0 0 0 0 0 0 -3.6612 -0.8979 0.6059 C 0 0 0 0 0 0 -4.0297 -2.1131 0.3446 N 0 0 0 0 0 0 -5.4463 -2.2467 0.2188 O 0 0 0 0 0 0 -4.6715 0.1754 0.8529 C 0 0 0 0 0 0 -4.7403 1.3872 0.0975 C 0 0 0 0 0 0 -5.6633 2.1787 0.5733 N 0 0 0 0 0 0 -6.2069 1.4717 1.6564 O 0 0 0 0 0 0 -5.5600 0.2352 1.8181 N 0 0 0 0 0 0 -3.9490 1.7797 -0.9941 N 0 0 0 0 0 0 0.1816 3.1624 -0.2692 H 0 0 0 0 0 0 1.4022 2.1557 0.5006 H 0 0 0 0 0 0 1.0223 1.9491 -1.2266 H 0 0 0 0 0 0 2.0460 0.0302 -0.2948 H 0 0 0 0 0 0 2.4672 -2.3810 -0.1055 H 0 0 0 0 0 0 0.6188 -3.9419 0.4762 H 0 0 0 0 0 0 -1.6607 -3.0777 0.8637 H 0 0 0 0 0 0 -2.2125 0.5428 0.7375 H 0 0 0 0 0 0 -5.5568 -3.1863 0.1788 H 0 0 0 0 0 0 -3.5222 1.0495 -1.5468 H 0 0 0 0 0 0 -4.2918 2.5685 -1.5221 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC03889149 > 25.0043 > 0.00026045 > 1 > ZINC03889149-2110 $$$$ ZINC03889171 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.7745 -0.7131 0.0126 C 0 0 0 0 0 0 2.4381 -0.0025 -0.0430 C 0 0 0 0 0 0 1.2467 -0.7428 -0.1625 C 0 0 0 0 0 0 0.0072 -0.0787 -0.2158 C 0 0 0 0 0 0 -0.0597 1.3305 -0.1470 C 0 0 0 0 0 0 1.1419 2.0759 -0.0403 C 0 0 0 0 0 0 2.3818 1.4038 0.0146 C 0 0 0 0 0 0 1.1255 3.5937 0.0162 C 0 0 0 0 0 0 -1.4124 2.0293 -0.2173 C 0 0 0 0 0 0 -2.5047 1.1416 -0.0219 O 0 0 0 0 0 0 -3.6977 1.8780 -0.1360 N 0 0 0 0 0 0 -4.7069 1.0987 0.0657 C 0 0 0 0 0 0 -6.0883 1.6602 0.0000 C 0 0 0 0 0 0 -6.4614 3.0303 0.2157 C 0 0 0 0 0 0 -7.7541 3.1764 0.0940 N 0 0 0 0 0 0 -8.2318 1.8897 -0.1961 O 0 0 0 0 0 0 -7.1757 0.9649 -0.2430 N 0 0 0 0 0 0 -5.6489 4.1316 0.5244 N 0 0 0 0 0 0 -4.6205 -0.2469 0.3696 N 0 0 0 0 0 0 4.1958 -0.7991 -0.9891 H 0 0 0 0 0 0 4.4799 -0.1645 0.6373 H 0 0 0 0 0 0 3.6670 -1.7153 0.4282 H 0 0 0 0 0 0 1.2767 -1.8214 -0.2159 H 0 0 0 0 0 0 -0.8964 -0.6614 -0.3130 H 0 0 0 0 0 0 3.2988 1.9691 0.0991 H 0 0 0 0 0 0 0.6734 3.9349 0.9476 H 0 0 0 0 0 0 2.1345 4.0038 -0.0348 H 0 0 0 0 0 0 0.5598 4.0057 -0.8196 H 0 0 0 0 0 0 -1.4497 2.8094 0.5447 H 0 0 0 0 0 0 -1.4947 2.5129 -1.1925 H 0 0 0 0 0 0 -4.6444 4.0370 0.4657 H 0 0 0 0 0 0 -6.0357 5.0621 0.5028 H 0 0 0 0 0 0 -3.7177 -0.6933 0.4243 H 0 0 0 0 0 0 -5.4191 -0.8551 0.4627 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC03889171 > 20.5004 > 0.000135448 > 1 > ZINC03889171-2111 $$$$ ZINC03889172 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.3326 1.3002 -0.3811 C 0 0 0 0 0 0 -0.9934 0.9011 -0.1060 C 0 0 0 0 0 0 -2.0053 1.8703 0.0399 C 0 0 0 0 0 0 -1.6653 3.2287 -0.0955 C 0 0 0 0 0 0 -0.3459 3.6530 -0.3692 C 0 0 0 0 0 0 0.6563 2.6683 -0.5116 C 0 0 0 0 0 0 -0.2964 5.0342 -0.4488 N 0 0 0 0 0 0 -1.4956 5.4902 -0.2444 N 0 0 0 0 0 0 -2.3347 4.4365 -0.0340 N 0 0 0 0 0 0 -3.7434 4.6914 0.1976 C 0 0 0 0 0 0 -4.4749 4.4387 -1.0337 N 0 0 0 0 0 0 -5.0969 3.2331 -1.4096 C 0 0 0 0 0 0 -5.3402 2.7400 -2.7351 C 0 0 0 0 0 0 -5.9404 1.5753 -2.6487 N 0 0 0 0 0 0 -6.0633 1.3185 -1.2738 O 0 0 0 0 0 0 -5.5246 2.3722 -0.5211 N 0 0 0 0 0 0 -4.9881 3.4380 -4.0060 C 0 0 0 0 0 0 -4.0490 4.3221 -4.0109 N 0 0 0 0 0 0 -3.9044 4.8599 -5.3326 O 0 0 0 0 0 0 -5.7317 3.0980 -5.1165 N 0 0 0 0 0 0 1.1062 0.5545 -0.4921 H 0 0 0 0 0 0 -1.2333 -0.1481 -0.0065 H 0 0 0 0 0 0 -3.0217 1.5738 0.2527 H 0 0 0 0 0 0 1.6718 2.9696 -0.7213 H 0 0 0 0 0 0 -4.0918 4.0480 1.0068 H 0 0 0 0 0 0 -3.8817 5.7264 0.5139 H 0 0 0 0 0 0 -4.1521 4.9754 -1.8301 H 0 0 0 0 0 0 -3.1376 5.4093 -5.2422 H 0 0 0 0 0 0 -6.4072 2.3508 -5.1460 H 0 0 0 0 0 0 -5.5070 3.5322 -5.9999 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC03889172 > 15.1342 > 0.000134117 > 1 > ZINC03889172-2112 $$$$ ZINC03889176 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 4.9601 -3.7720 0.2019 C 0 0 0 0 0 0 5.8081 -2.5149 0.3109 C 0 0 0 0 0 0 7.1841 -2.6431 0.5975 C 0 0 0 0 0 0 7.9999 -1.5021 0.7051 C 0 0 0 0 0 0 7.4434 -0.2240 0.5224 C 0 0 0 0 0 0 6.0728 -0.0875 0.2353 C 0 0 0 0 0 0 5.2415 -1.2274 0.1351 C 0 0 0 0 0 0 3.9276 -1.1205 -0.1517 N 0 0 0 0 0 0 2.9421 -0.1685 0.0917 C 0 0 0 0 0 0 3.1437 0.9724 0.6747 N 0 0 0 0 0 0 1.9662 1.7283 0.8425 O 0 0 0 0 0 0 2.2027 2.9316 1.4102 C 0 0 0 0 0 0 3.2897 3.3616 1.7976 O 0 0 0 0 0 0 1.0016 3.6025 1.4845 N 0 0 0 0 0 0 0.8823 4.9408 2.0428 C 0 0 0 0 0 0 1.5849 -0.5728 -0.3939 C 0 0 0 0 0 0 0.9548 -1.8075 -0.0423 C 0 0 0 0 0 0 -0.1878 -1.9375 -0.6593 N 0 0 0 0 0 0 -0.3108 -0.7656 -1.4204 O 0 0 0 0 0 0 0.8118 0.0605 -1.2456 N 0 0 0 0 0 0 1.4310 -2.8142 0.8127 N 0 0 0 0 0 0 4.5093 -3.8511 -0.7876 H 0 0 0 0 0 0 5.5589 -4.6689 0.3639 H 0 0 0 0 0 0 4.1684 -3.7652 0.9511 H 0 0 0 0 0 0 7.6255 -3.6193 0.7376 H 0 0 0 0 0 0 9.0526 -1.6066 0.9258 H 0 0 0 0 0 0 8.0658 0.6555 0.6012 H 0 0 0 0 0 0 5.6749 0.9071 0.0921 H 0 0 0 0 0 0 3.5900 -2.0030 -0.5060 H 0 0 0 0 0 0 0.1994 3.1231 1.1075 H 0 0 0 0 0 0 1.2103 4.9541 3.0834 H 0 0 0 0 0 0 1.4976 5.6467 1.4827 H 0 0 0 0 0 0 -0.1527 5.2800 2.0035 H 0 0 0 0 0 0 0.7404 -3.5034 1.0762 H 0 0 0 0 0 0 2.0256 -2.5176 1.5750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03889176 > 10.7396 > 9.33852e-05 > 1 > ZINC03889176-2113 $$$$ ZINC03889179 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -5.9375 10.7805 0.5665 C 0 0 0 0 0 0 -6.2318 9.4110 0.3324 O 0 0 0 0 0 0 -5.1891 8.5103 0.3375 C 0 0 0 0 0 0 -3.8393 8.8569 0.5658 C 0 0 0 0 0 0 -2.8453 7.8629 0.5516 C 0 0 0 0 0 0 -3.1611 6.5070 0.3097 C 0 0 0 0 0 0 -4.5197 6.1444 0.0812 C 0 0 0 0 0 0 -5.5106 7.1613 0.0998 C 0 0 0 0 0 0 -4.8352 4.8162 -0.1392 O 0 0 0 0 0 0 -6.1741 4.4693 -0.4619 C 0 0 0 0 0 0 -2.0274 5.5422 0.3140 C 0 0 0 0 0 0 -2.0790 4.3136 -0.0000 N 0 0 0 0 0 0 -0.8209 3.6389 0.1211 N 0 0 0 0 0 0 -0.9786 2.3551 0.2004 C 0 0 0 0 0 0 0.2306 1.4864 0.3170 C 0 0 0 0 0 0 1.5454 1.7940 -0.1715 C 0 0 0 0 0 0 2.3723 0.8172 0.0930 N 0 0 0 0 0 0 1.5884 -0.1430 0.7502 O 0 0 0 0 0 0 0.2594 0.2959 0.8712 N 0 0 0 0 0 0 1.9872 2.9392 -0.8497 N 0 0 0 0 0 0 -2.1875 1.6825 0.1651 N 0 0 0 0 0 0 -5.4958 10.9306 1.5526 H 0 0 0 0 0 0 -5.2671 11.1803 -0.1955 H 0 0 0 0 0 0 -6.8608 11.3584 0.5282 H 0 0 0 0 0 0 -3.5392 9.8764 0.7539 H 0 0 0 0 0 0 -1.8203 8.1564 0.7277 H 0 0 0 0 0 0 -6.5519 6.9342 -0.0645 H 0 0 0 0 0 0 -6.8533 4.6902 0.3626 H 0 0 0 0 0 0 -6.5148 4.9821 -1.3624 H 0 0 0 0 0 0 -6.2297 3.3980 -0.6540 H 0 0 0 0 0 0 -1.0692 5.9738 0.6213 H 0 0 0 0 0 0 1.3655 3.7376 -0.8754 H 0 0 0 0 0 0 2.9749 3.1092 -0.9497 H 0 0 0 0 0 0 -2.2885 0.6889 0.2957 H 0 0 0 0 0 0 -3.0430 2.2137 0.0907 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03889179 > 35.9561 > 7.15045e-05 > 1 > ZINC03889179-2114 $$$$ ZINC03889307 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.4460 3.8318 4.8961 C 0 0 0 0 0 0 -0.8268 3.2629 3.7658 C 0 0 0 0 0 0 -1.3478 3.4798 2.4705 C 0 0 0 0 0 0 -2.5035 4.2808 2.3326 C 0 0 0 0 0 0 -3.1249 4.8487 3.4617 C 0 0 0 0 0 0 -2.6009 4.6294 4.7553 C 0 0 0 0 0 0 -3.2275 5.2113 5.9533 C 0 0 0 0 0 0 -4.2778 5.9494 5.8833 N 0 0 0 0 0 0 -4.7687 6.4279 7.0198 N 0 0 0 0 0 0 -5.8970 7.2370 7.0673 C 0 0 0 0 0 0 -6.5411 7.5751 5.9936 N 0 0 0 0 0 0 -7.6566 8.3825 6.1019 N 0 3 0 0 0 0 -7.5155 9.6000 6.0484 O 0 0 0 0 0 0 -8.7564 7.8590 6.2486 O 0 5 0 0 0 0 -6.2299 7.6191 8.3556 N 0 0 0 0 0 0 -0.7512 2.9358 1.3844 N 0 0 0 0 0 0 -0.1254 1.6116 1.3653 C 0 0 0 0 0 0 1.2793 1.6677 0.7370 C 0 0 0 0 0 0 1.1961 2.2223 -0.5717 O 0 0 0 0 0 0 0.6849 3.5513 -0.5432 C 0 0 0 0 0 0 -0.7330 3.5673 0.0628 C 0 0 0 0 0 0 -1.0207 3.6525 5.8726 H 0 0 0 0 0 0 0.0676 2.6759 3.9074 H 0 0 0 0 0 0 -2.9406 4.4557 1.3612 H 0 0 0 0 0 0 -4.0111 5.4527 3.3253 H 0 0 0 0 0 0 -2.7681 4.9954 6.9193 H 0 0 0 0 0 0 -4.2876 6.1817 7.8695 H 0 0 0 0 0 0 -5.7408 7.3646 9.1988 H 0 0 0 0 0 0 -7.0276 8.2090 8.5562 H 0 0 0 0 0 0 -0.7558 0.9446 0.7754 H 0 0 0 0 0 0 -0.0731 1.1676 2.3587 H 0 0 0 0 0 0 1.7001 0.6643 0.6692 H 0 0 0 0 0 0 1.9586 2.2568 1.3554 H 0 0 0 0 0 0 1.3545 4.1956 0.0289 H 0 0 0 0 0 0 0.6617 3.9438 -1.5599 H 0 0 0 0 0 0 -1.0762 4.6009 0.1162 H 0 0 0 0 0 0 -1.4241 3.0368 -0.5936 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M CHG 2 12 1 14 -1 M END > ZINC03889307 > 38.1128 > 6.54836e-05 > 1 > ZINC03889307-2115 $$$$ ZINC03889419 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -8.8716 -3.1521 0.0567 C 0 0 0 0 0 0 -9.5893 -3.7194 -1.1799 C 0 0 0 0 0 0 -9.9608 -5.0701 -0.9375 O 0 0 0 0 0 0 -8.8408 -5.9077 -0.6747 C 0 0 0 0 0 0 -8.1010 -5.4016 0.5740 C 0 0 0 0 0 0 -7.7151 -3.9968 0.3856 N 0 0 0 0 0 0 -6.4240 -3.5892 0.4240 C 0 0 0 0 0 0 -5.5009 -4.3751 0.6473 O 0 0 0 0 0 0 -6.0991 -2.1028 0.1867 C 0 0 0 0 0 0 -4.7009 -1.8796 0.3116 O 0 0 0 0 0 0 -4.4384 -0.5180 0.0744 N 0 0 0 0 0 0 -3.1634 -0.3188 0.1266 C 0 0 0 0 0 0 -2.6274 1.0579 -0.0833 C 0 0 0 0 0 0 -3.3290 2.2883 0.1542 C 0 0 0 0 0 0 -2.5642 3.3111 -0.1217 N 0 0 0 0 0 0 -1.3493 2.7451 -0.5360 O 0 0 0 0 0 0 -1.4140 1.3426 -0.4974 N 0 0 0 0 0 0 -4.6375 2.4857 0.6203 N 0 0 0 0 0 0 -2.2235 -1.2978 0.3893 N 0 0 0 0 0 0 -9.5546 -3.1533 0.9074 H 0 0 0 0 0 0 -8.6241 -2.1075 -0.1234 H 0 0 0 0 0 0 -8.9531 -3.6569 -2.0644 H 0 0 0 0 0 0 -10.4883 -3.1403 -1.3929 H 0 0 0 0 0 0 -8.1753 -5.9299 -1.5394 H 0 0 0 0 0 0 -9.1915 -6.9280 -0.5171 H 0 0 0 0 0 0 -7.2512 -6.0549 0.7788 H 0 0 0 0 0 0 -8.7516 -5.4744 1.4462 H 0 0 0 0 0 0 -6.6354 -1.4962 0.9179 H 0 0 0 0 0 0 -6.4286 -1.8207 -0.8145 H 0 0 0 0 0 0 -5.2596 1.6956 0.7170 H 0 0 0 0 0 0 -5.0379 3.4107 0.6341 H 0 0 0 0 0 0 -1.2270 -1.1520 0.3558 H 0 0 0 0 0 0 -2.5247 -2.2536 0.5219 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03889419 > 32.8407 > 5.25095e-05 > 1 > ZINC03889419-2116 $$$$ ZINC03889641 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -3.1854 1.4086 -0.0891 C 0 0 0 0 0 0 -1.7950 2.0000 -0.2505 C 0 0 0 0 0 0 -1.6636 3.3506 -0.6328 C 0 0 0 0 0 0 -0.3890 3.9248 -0.7814 C 0 0 0 0 0 0 0.7617 3.1479 -0.5596 C 0 0 0 0 0 0 0.6500 1.7935 -0.1826 C 0 0 0 0 0 0 -0.6377 1.2202 -0.0039 C 0 0 0 0 0 0 -0.8092 -0.1426 0.3444 N 0 0 0 0 0 0 -0.4615 -0.7366 1.4949 C 0 0 0 0 0 0 0.1831 -0.1927 2.3894 O 0 0 0 0 0 0 -0.9229 -2.1868 1.6575 C 0 0 0 0 0 0 -1.3841 -2.6952 0.4051 O 0 0 0 0 0 0 -1.8996 -3.9847 0.6255 N 0 0 0 0 0 0 -2.1511 -4.5603 -0.5027 C 0 0 0 0 0 0 -2.7201 -5.9407 -0.5042 C 0 0 0 0 0 0 -2.6065 -6.9119 0.5482 C 0 0 0 0 0 0 -3.2097 -8.0213 0.2124 N 0 0 0 0 0 0 -3.7159 -7.7765 -1.0728 O 0 0 0 0 0 0 -3.3921 -6.4773 -1.4968 N 0 0 0 0 0 0 -1.9625 -6.8025 1.7896 N 0 0 0 0 0 0 -1.9088 -4.0151 -1.7506 N 0 0 0 0 0 0 1.9252 0.9882 0.0050 C 0 0 0 0 0 0 -3.3157 1.0182 0.9208 H 0 0 0 0 0 0 -3.9597 2.1570 -0.2591 H 0 0 0 0 0 0 -3.3406 0.5964 -0.7991 H 0 0 0 0 0 0 -2.5399 3.9569 -0.8103 H 0 0 0 0 0 0 -0.2931 4.9615 -1.0701 H 0 0 0 0 0 0 1.7356 3.5980 -0.6858 H 0 0 0 0 0 0 -1.4198 -0.7015 -0.2312 H 0 0 0 0 0 0 -0.0908 -2.7847 2.0327 H 0 0 0 0 0 0 -1.7169 -2.2091 2.4060 H 0 0 0 0 0 0 -1.6387 -5.8983 2.1043 H 0 0 0 0 0 0 -2.0909 -7.5209 2.4853 H 0 0 0 0 0 0 -1.4766 -3.1117 -1.8525 H 0 0 0 0 0 0 -2.1405 -4.4852 -2.6130 H 0 0 0 0 0 0 1.8131 -0.0251 -0.3798 H 0 0 0 0 0 0 2.7624 1.4484 -0.5196 H 0 0 0 0 0 0 2.1814 0.9316 1.0630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03889641 > 18.6588 > 0.000125948 > 1 > ZINC03889641-2117 $$$$ ZINC03890001 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 1.3437 -0.5452 -0.3304 C 0 0 0 0 0 0 0.0626 0.0580 -0.2305 O 0 0 0 0 0 0 -0.0188 1.4326 -0.1421 C 0 0 0 0 0 0 1.1072 2.2876 -0.1482 C 0 0 0 0 0 0 0.9755 3.6904 -0.0527 C 0 0 0 0 0 0 -0.3245 4.2598 0.0470 C 0 0 0 0 0 0 -1.4506 3.3970 0.0503 C 0 0 0 0 0 0 -1.3086 1.9917 -0.0413 C 0 0 0 0 0 0 -2.3710 1.1105 -0.0419 O 0 0 0 0 0 0 -3.6886 1.6265 0.0684 C 0 0 0 0 0 0 -0.4519 5.6349 0.1208 O 0 0 0 0 0 0 -1.7280 6.2021 0.3792 C 0 0 0 0 0 0 2.2354 4.4831 -0.0647 C 0 0 0 0 0 0 2.3462 5.7298 0.1454 N 0 0 0 0 0 0 3.6935 6.2074 0.0492 N 0 0 0 0 0 0 3.7289 7.4820 -0.1820 C 0 0 0 0 0 0 5.0562 8.1567 -0.2977 C 0 0 0 0 0 0 6.2793 7.7335 0.3243 C 0 0 0 0 0 0 7.2538 8.5494 0.0203 N 0 0 0 0 0 0 6.6600 9.5214 -0.7989 O 0 0 0 0 0 0 5.2918 9.2568 -0.9757 N 0 0 0 0 0 0 6.5071 6.6289 1.1578 N 0 0 0 0 0 0 2.6308 8.3134 -0.3155 N 0 0 0 0 0 0 1.8681 -0.2216 -1.2304 H 0 0 0 0 0 0 1.9563 -0.3285 0.5458 H 0 0 0 0 0 0 1.2263 -1.6271 -0.3897 H 0 0 0 0 0 0 2.1007 1.8742 -0.2232 H 0 0 0 0 0 0 -2.4393 3.8159 0.1175 H 0 0 0 0 0 0 -3.9333 2.2782 -0.7713 H 0 0 0 0 0 0 -4.3986 0.7996 0.0602 H 0 0 0 0 0 0 -3.8276 2.1698 1.0040 H 0 0 0 0 0 0 -1.6231 7.2811 0.4918 H 0 0 0 0 0 0 -2.4178 6.0246 -0.4468 H 0 0 0 0 0 0 -2.1587 5.8164 1.3044 H 0 0 0 0 0 0 3.1360 3.8973 -0.2757 H 0 0 0 0 0 0 5.7760 5.9323 1.2258 H 0 0 0 0 0 0 7.4512 6.3415 1.3593 H 0 0 0 0 0 0 1.7039 7.9188 -0.2504 H 0 0 0 0 0 0 2.6847 9.2889 -0.5606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03890001 > 37.1212 > 4.39656e-05 > 1 > ZINC03890001-2118 $$$$ ZINC03890311 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.4225 1.1561 -1.0629 C 0 0 0 0 0 0 1.1926 1.8848 -0.5682 C 0 0 0 0 0 0 0.1210 1.1530 0.0139 C 0 0 0 0 0 0 -1.0013 1.8078 0.4665 C 0 0 0 0 0 0 -1.0410 3.1580 0.3358 N 0 0 0 0 0 0 0.0344 3.8555 -0.2443 C 0 0 0 0 0 0 1.1265 3.2097 -0.6838 N 0 0 0 0 0 0 -0.2514 5.1551 -0.2543 N 0 0 0 0 0 0 -1.4795 5.1571 0.3199 C 0 0 0 0 0 0 -2.0280 4.0185 0.7024 N 0 0 0 0 0 0 -2.3526 6.6612 0.5620 S 0 0 0 0 0 0 -1.2495 7.9549 -0.0970 C 0 0 0 0 0 0 -1.7640 9.3807 -0.0139 C 0 0 0 0 0 0 -1.0596 10.3646 -0.4522 N 0 0 0 0 0 0 -1.7738 11.5927 -0.2539 O 0 0 0 0 0 0 -3.0085 9.5159 0.5532 N 0 0 0 0 0 0 -2.1826 1.0956 1.0978 C 0 0 0 0 0 0 2.1538 0.4414 -1.8407 H 0 0 0 0 0 0 3.1492 1.8545 -1.4801 H 0 0 0 0 0 0 2.9004 0.6178 -0.2445 H 0 0 0 0 0 0 0.1883 0.0723 0.1020 H 0 0 0 0 0 0 -0.2984 7.8952 0.4333 H 0 0 0 0 0 0 -1.0345 7.7212 -1.1403 H 0 0 0 0 0 0 -1.1668 12.2266 -0.6079 H 0 0 0 0 0 0 -3.5551 8.7405 0.8946 H 0 0 0 0 0 0 -3.4126 10.4356 0.6406 H 0 0 0 0 0 0 -2.3441 1.4626 2.1119 H 0 0 0 0 0 0 -3.0882 1.2867 0.5212 H 0 0 0 0 0 0 -2.0246 0.0184 1.1430 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC03890311 > -68.3726 > 6.53717e-05 > 1 > ZINC03890311-2119 $$$$ ZINC03890603 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.0704 3.9132 1.1879 C 0 0 0 0 0 0 1.1824 3.0275 1.2422 C 0 0 0 0 0 0 1.2627 2.0925 0.0215 C 0 0 0 0 0 0 0.0284 1.2985 -0.1057 N 0 0 0 0 0 0 -1.1788 2.1332 -0.2398 C 0 0 0 0 0 0 -1.3311 3.0626 0.9778 C 0 0 0 0 0 0 0.0394 -0.0580 -0.0522 C 0 0 0 0 0 0 1.0871 -0.6991 0.0593 O 0 0 0 0 0 0 -1.2951 -0.8229 -0.1281 C 0 0 0 0 0 0 -1.0679 -2.2217 -0.0128 O 0 0 0 0 0 0 -2.3039 -2.8885 -0.0966 N 0 0 0 0 0 0 -2.0997 -4.1626 -0.0437 C 0 0 0 0 0 0 -3.2635 -5.0946 -0.1031 C 0 0 0 0 0 0 -4.6135 -4.7933 0.2831 C 0 0 0 0 0 0 -5.3810 -5.8372 0.1142 N 0 0 0 0 0 0 -4.5241 -6.8323 -0.3793 O 0 0 0 0 0 0 -3.2121 -6.3456 -0.4996 N 0 0 0 0 0 0 -5.1441 -3.5963 0.7871 N 0 0 0 0 0 0 -0.8581 -4.7557 0.0887 N 0 0 0 0 0 0 -0.1578 4.5000 2.1032 H 0 0 0 0 0 0 0.0265 4.6288 0.3702 H 0 0 0 0 0 0 1.1692 2.4291 2.1545 H 0 0 0 0 0 0 2.0774 3.6486 1.2964 H 0 0 0 0 0 0 2.1583 1.4741 0.1033 H 0 0 0 0 0 0 1.3942 2.6782 -0.8890 H 0 0 0 0 0 0 -1.0775 2.7326 -1.1459 H 0 0 0 0 0 0 -2.0987 1.5667 -0.3736 H 0 0 0 0 0 0 -1.5227 2.4660 1.8710 H 0 0 0 0 0 0 -2.1988 3.7109 0.8486 H 0 0 0 0 0 0 -1.9465 -0.4885 0.6807 H 0 0 0 0 0 0 -1.7774 -0.6057 -1.0823 H 0 0 0 0 0 0 -4.5746 -2.7616 0.7909 H 0 0 0 0 0 0 -6.1402 -3.4913 0.8987 H 0 0 0 0 0 0 -0.0313 -4.1743 0.1151 H 0 0 0 0 0 0 -0.6959 -5.7495 0.0545 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC03890603 > 43.0979 > 7.56642e-05 > 1 > ZINC03890603-2120 $$$$ ZINC03890931 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 5.0258 -3.6955 0.2118 C 0 0 0 0 0 0 5.8008 -2.3941 0.3430 C 0 0 0 0 0 0 7.1761 -2.4473 0.6548 C 0 0 0 0 0 0 7.9250 -1.2633 0.7834 C 0 0 0 0 0 0 7.3016 -0.0170 0.5966 C 0 0 0 0 0 0 5.9311 0.0448 0.2844 C 0 0 0 0 0 0 5.1669 -1.1391 0.1628 C 0 0 0 0 0 0 3.8549 -1.1026 -0.1487 N 0 0 0 0 0 0 2.8124 -0.2134 0.0942 C 0 0 0 0 0 0 2.9374 0.9256 0.7026 N 0 0 0 0 0 0 1.7139 1.6042 0.8715 O 0 0 0 0 0 0 1.8822 2.8324 1.4144 C 0 0 0 0 0 0 2.9419 3.3557 1.7633 O 0 0 0 0 0 0 0.5607 3.5660 1.5720 C 0 0 0 0 0 0 1.4900 -0.6838 -0.4253 C 0 0 0 0 0 0 0.9186 -1.9534 -0.0988 C 0 0 0 0 0 0 -0.1996 -2.1389 -0.7456 N 0 0 0 0 0 0 -0.3660 -0.9686 -1.5012 O 0 0 0 0 0 0 0.7065 -0.0857 -1.2925 N 0 0 0 0 0 0 1.4276 -2.9411 0.7594 N 0 0 0 0 0 0 4.6039 -3.7960 -0.7884 H 0 0 0 0 0 0 5.6687 -4.5587 0.3868 H 0 0 0 0 0 0 4.2170 -3.7342 0.9415 H 0 0 0 0 0 0 7.6685 -3.3983 0.7983 H 0 0 0 0 0 0 8.9776 -1.3104 1.0233 H 0 0 0 0 0 0 7.8726 0.8953 0.6913 H 0 0 0 0 0 0 5.4801 1.0160 0.1383 H 0 0 0 0 0 0 3.5746 -1.9960 -0.5248 H 0 0 0 0 0 0 -0.0612 3.0636 2.3119 H 0 0 0 0 0 0 0.7348 4.5908 1.8988 H 0 0 0 0 0 0 0.0282 3.5884 0.6216 H 0 0 0 0 0 0 0.7679 -3.6672 1.0019 H 0 0 0 0 0 0 1.9879 -2.6194 1.5372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03890931 > 18.3136 > 0.000215475 > 1 > ZINC03890931-2121 $$$$ ZINC03891061 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 2.8446 -1.5840 1.8615 C 0 0 0 0 0 0 1.5424 -1.5546 1.3106 C 0 0 0 0 0 0 1.0924 -0.3471 0.7570 C 0 0 0 0 0 0 1.8840 0.7811 0.7452 C 0 0 0 0 0 0 3.1792 0.7795 1.2851 C 0 0 0 0 0 0 3.6729 -0.4233 1.8537 C 0 0 0 0 0 0 5.0498 -0.4309 2.4291 C 0 0 0 0 0 0 5.7671 0.5743 2.4616 O 0 0 0 0 0 0 5.4138 -1.6596 2.8965 O 0 0 0 0 0 0 6.7013 -1.6514 3.4740 N 0 0 0 0 0 0 7.0866 -2.8465 3.7723 C 0 0 0 0 0 0 8.4395 -3.0216 4.3799 C 0 0 0 0 0 0 9.5454 -2.1088 4.2813 C 0 0 0 0 0 0 10.5838 -2.5813 4.9184 N 0 0 0 0 0 0 10.1565 -3.8146 5.4323 O 0 0 0 0 0 0 8.8211 -4.0666 5.0780 N 0 0 0 0 0 0 9.6195 -0.8727 3.6217 N 0 0 0 0 0 0 6.3791 -4.0204 3.5659 N 0 0 0 0 0 0 1.2114 1.8018 0.1563 O 0 0 0 0 0 0 -0.0407 1.2785 -0.2057 C 0 0 0 0 0 0 -0.1026 -0.0720 0.1764 O 0 0 0 0 0 0 3.1952 -2.5098 2.2920 H 0 0 0 0 0 0 0.9094 -2.4296 1.3138 H 0 0 0 0 0 0 3.7782 1.6789 1.2627 H 0 0 0 0 0 0 8.7676 -0.4326 3.2954 H 0 0 0 0 0 0 10.4112 -0.2705 3.7849 H 0 0 0 0 0 0 5.4546 -4.0416 3.1681 H 0 0 0 0 0 0 6.7301 -4.9190 3.8658 H 0 0 0 0 0 0 -0.1727 1.3603 -1.2852 H 0 0 0 0 0 0 -0.8299 1.8381 0.2978 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC03891061 > 39.917 > 9.98725e-05 > 1 > ZINC03891061-2122 $$$$ ZINC03891516 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -6.1895 10.6444 0.8830 C 0 0 0 0 0 0 -6.2912 9.3280 0.2570 N 0 0 0 0 0 0 -7.5828 9.0607 -0.3718 C 0 0 0 0 0 0 -5.2721 8.4295 0.2583 C 0 0 0 0 0 0 -3.9544 8.8237 0.5905 C 0 0 0 0 0 0 -2.8972 7.8925 0.5911 C 0 0 0 0 0 0 -3.1275 6.5407 0.2619 C 0 0 0 0 0 0 -4.4402 6.1413 -0.0706 C 0 0 0 0 0 0 -5.4971 7.0725 -0.0729 C 0 0 0 0 0 0 -2.0038 5.5777 0.2695 C 0 0 0 0 0 0 -2.1140 4.3358 0.0259 N 0 0 0 0 0 0 -0.8613 3.6439 0.0956 N 0 0 0 0 0 0 -1.0197 2.3702 0.2727 C 0 0 0 0 0 0 0.1921 1.5002 0.3510 C 0 0 0 0 0 0 1.4662 1.7626 -0.2573 C 0 0 0 0 0 0 2.3060 0.7961 0.0044 N 0 0 0 0 0 0 1.5712 -0.1118 0.7816 O 0 0 0 0 0 0 0.2582 0.3474 0.9771 N 0 0 0 0 0 0 1.8596 2.8569 -1.0411 N 0 0 0 0 0 0 -2.2279 1.7042 0.3794 N 0 0 0 0 0 0 -5.6128 11.3228 0.2531 H 0 0 0 0 0 0 -7.1686 11.0940 1.0529 H 0 0 0 0 0 0 -5.6992 10.5752 1.8550 H 0 0 0 0 0 0 -7.4498 8.5825 -1.3433 H 0 0 0 0 0 0 -8.1844 8.4030 0.2568 H 0 0 0 0 0 0 -8.1521 9.9750 -0.5435 H 0 0 0 0 0 0 -3.7289 9.8490 0.8399 H 0 0 0 0 0 0 -1.9026 8.2279 0.8470 H 0 0 0 0 0 0 -4.6442 5.1121 -0.3279 H 0 0 0 0 0 0 -6.4848 6.7188 -0.3250 H 0 0 0 0 0 0 -1.0255 6.0083 0.5083 H 0 0 0 0 0 0 1.2444 3.6600 -1.0714 H 0 0 0 0 0 0 2.8370 3.0068 -1.2331 H 0 0 0 0 0 0 -2.3081 0.7195 0.5788 H 0 0 0 0 0 0 -3.0929 2.2191 0.3412 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03891516 > 23.2069 > 9.77892e-05 > 1 > ZINC03891516-2123 $$$$ ZINC03891522 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -7.5708 8.9970 -0.0861 C 0 0 0 0 0 0 -6.2407 9.3831 0.2239 O 0 0 0 0 0 0 -5.2529 8.4203 0.2029 C 0 0 0 0 0 0 -5.4921 7.0589 -0.1059 C 0 0 0 0 0 0 -4.4356 6.1302 -0.1081 C 0 0 0 0 0 0 -3.1203 6.5391 0.1970 C 0 0 0 0 0 0 -2.8825 7.8954 0.5034 C 0 0 0 0 0 0 -3.9386 8.8412 0.5098 C 0 0 0 0 0 0 -3.7638 10.1783 0.8029 O 0 0 0 0 0 0 -2.4597 10.6425 1.1164 C 0 0 0 0 0 0 -1.9956 5.5779 0.1997 C 0 0 0 0 0 0 -2.1088 4.3319 -0.0203 N 0 0 0 0 0 0 -0.8534 3.6438 0.0359 N 0 0 0 0 0 0 -1.0041 2.3745 0.2483 C 0 0 0 0 0 0 0.2114 1.5090 0.3183 C 0 0 0 0 0 0 1.4691 1.7577 -0.3287 C 0 0 0 0 0 0 2.3174 0.7996 -0.0637 N 0 0 0 0 0 0 1.6046 -0.0891 0.7551 O 0 0 0 0 0 0 0.2959 0.3730 0.9721 N 0 0 0 0 0 0 1.8400 2.8319 -1.1504 N 0 0 0 0 0 0 -2.2075 1.7088 0.4012 N 0 0 0 0 0 0 -8.2203 9.8703 -0.0272 H 0 0 0 0 0 0 -7.6450 8.5995 -1.0992 H 0 0 0 0 0 0 -7.9474 8.2585 0.6228 H 0 0 0 0 0 0 -6.4802 6.6994 -0.3465 H 0 0 0 0 0 0 -4.6401 5.0968 -0.3494 H 0 0 0 0 0 0 -1.8725 8.1956 0.7348 H 0 0 0 0 0 0 -2.0652 10.1526 2.0076 H 0 0 0 0 0 0 -1.7716 10.4921 0.2835 H 0 0 0 0 0 0 -2.4999 11.7124 1.3202 H 0 0 0 0 0 0 -1.0132 6.0128 0.4119 H 0 0 0 0 0 0 1.2222 3.6325 -1.1897 H 0 0 0 0 0 0 2.8110 2.9757 -1.3768 H 0 0 0 0 0 0 -2.2792 0.7287 0.6259 H 0 0 0 0 0 0 -3.0753 2.2192 0.3708 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03891522 > 27.8647 > 0.000154832 > 1 > ZINC03891522-2124 $$$$ ZINC03891526 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -7.8736 7.7540 0.4643 C 0 0 0 0 0 0 -6.8557 6.7701 0.5609 O 0 0 0 0 0 0 -5.5464 7.1500 0.3451 C 0 0 0 0 0 0 -5.1601 8.4723 0.0179 C 0 0 0 0 0 0 -3.8058 8.7883 -0.1849 C 0 0 0 0 0 0 -2.8244 7.7887 -0.0673 C 0 0 0 0 0 0 -3.1782 6.4599 0.2534 C 0 0 0 0 0 0 -4.5520 6.1503 0.4639 C 0 0 0 0 0 0 -4.9513 4.8831 0.7946 O 0 0 0 0 0 0 -2.0831 5.4593 0.3489 C 0 0 0 0 0 0 -2.2461 4.2077 0.5125 N 0 0 0 0 0 0 -1.0149 3.4821 0.5790 N 0 0 0 0 0 0 -1.0754 2.3554 -0.0599 C 0 0 0 0 0 0 0.1325 1.4735 -0.0834 C 0 0 0 0 0 0 1.4892 1.8749 0.1678 C 0 0 0 0 0 0 2.2973 0.8543 0.0550 N 0 0 0 0 0 0 1.4641 -0.2229 -0.2814 O 0 0 0 0 0 0 0.1244 0.1904 -0.3654 N 0 0 0 0 0 0 1.9890 3.1433 0.4970 N 0 0 0 0 0 0 -2.1629 1.8722 -0.7684 N 0 0 0 0 0 0 -7.7294 8.5504 1.1956 H 0 0 0 0 0 0 -7.9194 8.1835 -0.5373 H 0 0 0 0 0 0 -8.8391 7.2913 0.6681 H 0 0 0 0 0 0 -5.8857 9.2644 -0.0819 H 0 0 0 0 0 0 -3.5203 9.8006 -0.4331 H 0 0 0 0 0 0 -1.7890 8.0524 -0.2310 H 0 0 0 0 0 0 -4.1976 4.3177 0.9213 H 0 0 0 0 0 0 -1.0720 5.8706 0.2618 H 0 0 0 0 0 0 1.3106 3.8224 0.8166 H 0 0 0 0 0 0 2.9120 3.1983 0.8975 H 0 0 0 0 0 0 -2.1792 0.9559 -1.1902 H 0 0 0 0 0 0 -3.0361 2.3736 -0.7955 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03891526 > 30.4618 > 0.000119898 > 1 > ZINC03891526-2125 $$$$ ZINC03891783 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.2537 -0.7487 -0.0858 C 0 0 0 0 0 0 -0.0632 0.0948 -0.0754 N 0 0 0 0 0 0 1.2459 -0.4002 -0.0825 C 0 0 0 0 0 0 1.7350 -1.7159 -0.0999 C 0 0 0 0 0 0 3.1403 -1.8815 -0.1028 C 0 0 0 0 0 0 4.0190 -0.7583 -0.0886 C 0 0 0 0 0 0 3.4861 0.5559 -0.0711 C 0 0 0 0 0 0 2.0875 0.6908 -0.0687 C 0 0 0 0 0 0 1.2746 1.8306 -0.0534 N 0 0 0 0 0 0 -0.0243 1.4477 -0.0577 C 0 0 0 0 0 0 -0.9972 2.1990 -0.0474 O 0 0 0 0 0 0 1.7857 3.1972 -0.0358 C 0 0 0 0 0 0 5.4806 -0.9298 -0.0915 C 0 0 0 0 0 0 6.0288 -2.0922 -0.1070 N 0 0 0 0 0 0 7.3549 -2.1476 -0.1083 N 0 0 0 0 0 0 8.0540 -3.3480 -0.1244 C 0 0 0 0 0 0 7.4447 -4.4927 -0.1390 N 0 0 0 0 0 0 8.1917 -5.6547 -0.1545 N 0 3 0 0 0 0 8.5129 -6.1679 0.9124 O 0 0 0 0 0 0 8.5118 -6.1398 -1.2349 O 0 5 0 0 0 0 9.4269 -3.1703 -0.1227 N 0 0 0 0 0 0 -2.1685 -0.1532 -0.0776 H 0 0 0 0 0 0 -1.2680 -1.3731 -0.9791 H 0 0 0 0 0 0 -1.2672 -1.3962 0.7909 H 0 0 0 0 0 0 1.0697 -2.5671 -0.1107 H 0 0 0 0 0 0 3.5441 -2.8850 -0.1161 H 0 0 0 0 0 0 4.1241 1.4274 -0.0601 H 0 0 0 0 0 0 0.9753 3.9285 -0.0259 H 0 0 0 0 0 0 2.3964 3.3626 0.8517 H 0 0 0 0 0 0 2.3956 3.3857 -0.9193 H 0 0 0 0 0 0 6.0967 -0.0290 -0.0801 H 0 0 0 0 0 0 7.8546 -1.2731 -0.0972 H 0 0 0 0 0 0 9.9154 -2.2892 -0.1115 H 0 0 0 0 0 0 10.0736 -3.9491 -0.1332 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03891783 > 48.7115 > 8.32367e-05 > 1 > ZINC03891783-2126 $$$$ ZINC03891994 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -6.7319 -4.2447 -1.1297 C 0 0 0 0 0 0 -5.2596 -3.9516 -0.8931 C 0 0 0 0 0 0 -4.3948 -4.7814 -1.1807 O 0 0 0 0 0 0 -5.0711 -2.7229 -0.3587 O 0 0 0 0 0 0 -3.7102 -2.4544 -0.1126 N 0 0 0 0 0 0 -3.5064 -1.3087 0.4611 C 0 0 0 0 0 0 -4.6403 -0.4246 0.8806 C 0 0 0 0 0 0 -4.7420 0.9583 0.5271 C 0 0 0 0 0 0 -5.7962 1.5002 1.0739 N 0 0 0 0 0 0 -6.3936 0.4564 1.7956 O 0 0 0 0 0 0 -5.6469 -0.7264 1.6684 N 0 0 0 0 0 0 -3.8710 1.7226 -0.2658 N 0 0 0 0 0 0 -2.2525 -0.7863 0.7547 N 0 0 0 0 0 0 -0.9741 -1.1446 0.5337 C 0 0 0 0 0 0 -0.5751 -2.4727 0.2616 C 0 0 0 0 0 0 0.7829 -2.7707 0.0464 C 0 0 0 0 0 0 1.7458 -1.7470 0.1077 C 0 0 0 0 0 0 1.3531 -0.4241 0.3878 C 0 0 0 0 0 0 -0.0123 -0.1138 0.6056 C 0 0 0 0 0 0 -0.4856 1.1517 0.8924 O 0 0 0 0 0 0 0.4533 2.2147 0.9708 C 0 0 0 0 0 0 -7.1255 -3.5862 -1.9030 H 0 0 0 0 0 0 -6.8645 -5.2781 -1.4488 H 0 0 0 0 0 0 -7.2979 -4.0871 -0.2121 H 0 0 0 0 0 0 -3.2776 1.2495 -0.9332 H 0 0 0 0 0 0 -4.2060 2.6303 -0.5550 H 0 0 0 0 0 0 -2.2265 0.1709 1.0909 H 0 0 0 0 0 0 -1.2956 -3.2765 0.2165 H 0 0 0 0 0 0 1.0828 -3.7873 -0.1644 H 0 0 0 0 0 0 2.7884 -1.9781 -0.0573 H 0 0 0 0 0 0 2.1204 0.3332 0.4312 H 0 0 0 0 0 0 -0.0713 3.1422 1.2006 H 0 0 0 0 0 0 1.1834 2.0445 1.7633 H 0 0 0 0 0 0 0.9745 2.3576 0.0232 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03891994 > 16.4416 > 6.40797e-05 > 1 > ZINC03891994-2127 $$$$ ZINC03912409 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -9.2182 1.5510 -0.2053 C 0 0 0 0 0 0 -7.7266 1.8111 -0.1656 C 0 0 0 0 0 0 -7.2325 3.1257 -0.2857 C 0 0 0 0 0 0 -5.8457 3.3672 -0.2469 C 0 0 0 0 0 0 -4.9424 2.2970 -0.0831 C 0 0 0 0 0 0 -5.4386 0.9795 0.0252 C 0 0 0 0 0 0 -6.8251 0.7384 -0.0129 C 0 0 0 0 0 0 -3.6204 2.5462 -0.0622 N 0 0 0 0 0 0 -2.5709 2.2405 0.7908 C 0 0 0 0 0 0 -1.3633 2.6568 0.6044 N 0 0 0 0 0 0 -1.3131 3.4756 -0.5742 O 0 0 0 0 0 0 -2.8399 1.3819 1.9791 C 0 0 0 0 0 0 -2.0572 0.2415 2.3498 C 0 0 0 0 0 0 -2.5169 -0.2937 3.4491 N 0 0 0 0 0 0 -3.6055 0.5156 3.8076 O 0 0 0 0 0 0 -3.7774 1.5570 2.8811 N 0 0 0 0 0 0 -0.9473 -0.3133 1.6941 N 0 0 0 0 0 0 -9.5401 1.3612 -1.2294 H 0 0 0 0 0 0 -9.4779 0.6843 0.4033 H 0 0 0 0 0 0 -9.7739 2.4075 0.1773 H 0 0 0 0 0 0 -7.9144 3.9552 -0.4051 H 0 0 0 0 0 0 -5.4857 4.3822 -0.3332 H 0 0 0 0 0 0 -4.7625 0.1445 0.1386 H 0 0 0 0 0 0 -7.1914 -0.2741 0.0765 H 0 0 0 0 0 0 -3.3204 3.2363 -0.7380 H 0 0 0 0 0 0 -0.4067 3.7551 -0.5837 H 0 0 0 0 0 0 -0.3990 -1.0075 2.1778 H 0 0 0 0 0 0 -0.4763 0.2299 0.9845 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 26 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC03912409 > 20.567 > 5.79739e-05 > 1 > ZINC03912409-2128 $$$$ ZINC03963863 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.5419 11.1635 0.7337 C 0 0 0 0 0 0 -3.5525 10.1447 0.7215 O 0 0 0 0 0 0 -3.9580 8.8463 0.5053 C 0 0 0 0 0 0 -5.2978 8.4531 0.2957 C 0 0 0 0 0 0 -5.6141 7.0996 0.0845 C 0 0 0 0 0 0 -4.6063 6.1011 0.0739 C 0 0 0 0 0 0 -3.2529 6.4938 0.2822 C 0 0 0 0 0 0 -2.9574 7.8593 0.4960 C 0 0 0 0 0 0 -2.1010 5.5525 0.2927 C 0 0 0 0 0 0 -2.1353 4.3132 0.0202 N 0 0 0 0 0 0 -0.8609 3.6680 0.1320 N 0 0 0 0 0 0 -0.9875 2.3810 0.2127 C 0 0 0 0 0 0 0.2427 1.5411 0.3213 C 0 0 0 0 0 0 1.5479 1.8817 -0.1712 C 0 0 0 0 0 0 2.3989 0.9239 0.0865 N 0 0 0 0 0 0 1.6406 -0.0570 0.7432 O 0 0 0 0 0 0 0.3021 0.3496 0.8709 N 0 0 0 0 0 0 1.9599 3.0396 -0.8466 N 0 0 0 0 0 0 -2.1803 1.6799 0.1860 N 0 0 0 0 0 0 -4.9001 4.7645 -0.1203 O 0 0 0 0 0 0 -6.2348 4.3869 -0.4247 C 0 0 0 0 0 0 -4.0643 12.1265 0.9139 H 0 0 0 0 0 0 -5.0605 11.2273 -0.2239 H 0 0 0 0 0 0 -5.2700 11.0029 1.5299 H 0 0 0 0 0 0 -6.1044 9.1699 0.2941 H 0 0 0 0 0 0 -6.6538 6.8546 -0.0646 H 0 0 0 0 0 0 -1.9352 8.1710 0.6559 H 0 0 0 0 0 0 -1.1450 6.0120 0.5646 H 0 0 0 0 0 0 1.3203 3.8242 -0.8589 H 0 0 0 0 0 0 2.9433 3.2361 -0.9392 H 0 0 0 0 0 0 -2.2565 0.6847 0.3205 H 0 0 0 0 0 0 -3.0483 2.1915 0.1208 H 0 0 0 0 0 0 -6.9106 4.6093 0.4020 H 0 0 0 0 0 0 -6.5928 4.8770 -1.3311 H 0 0 0 0 0 0 -6.2714 3.3114 -0.5975 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03963863 > 30.1558 > 0.000101918 > 1 > ZINC03963863-2129 $$$$ ZINC03971704 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -4.1660 4.8723 1.1323 C 0 0 0 0 0 0 -3.1070 3.9504 0.5695 C 0 0 0 0 0 0 -1.8089 4.4274 0.2841 C 0 0 0 0 0 0 -0.9010 3.4873 -0.2315 C 0 0 0 0 0 0 -1.2757 2.1767 -0.4387 C 0 0 0 0 0 0 -2.5880 1.7861 -0.1257 C 0 0 0 0 0 0 -3.4889 2.6663 0.3730 N 0 0 0 0 0 0 -3.1803 0.1379 -0.3475 S 0 0 0 0 0 0 -4.9215 0.1411 0.1971 C 0 0 0 0 0 0 -5.6549 -1.1849 0.0985 C 0 0 0 0 0 0 -6.8867 -1.2872 0.4574 N 0 0 0 0 0 0 -7.3329 -2.6365 0.2636 O 0 0 0 0 0 0 -4.9043 -2.2261 -0.3925 N 0 0 0 0 0 0 -0.1144 1.4513 -0.9798 C 0 0 0 0 0 0 -0.0419 0.2670 -1.2953 O 0 0 0 0 0 0 0.9020 2.3526 -1.0734 O 0 0 0 0 0 0 0.5299 3.6577 -0.6346 C 0 0 0 0 0 0 -5.1493 4.6146 0.7373 H 0 0 0 0 0 0 -4.1994 4.7845 2.2181 H 0 0 0 0 0 0 -3.9593 5.9108 0.8743 H 0 0 0 0 0 0 -1.5284 5.4573 0.4531 H 0 0 0 0 0 0 -4.9559 0.4817 1.2324 H 0 0 0 0 0 0 -5.4629 0.8828 -0.3912 H 0 0 0 0 0 0 -8.2313 -2.5859 0.5563 H 0 0 0 0 0 0 -3.9389 -2.1358 -0.6714 H 0 0 0 0 0 0 -5.3237 -3.1381 -0.4868 H 0 0 0 0 0 0 1.1399 3.9736 0.2118 H 0 0 0 0 0 0 0.6248 4.3831 -1.4429 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 12 24 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC03971704 > -58.0352 > 0.00015954 > 1 > ZINC03971704-2130 $$$$ ZINC03997231 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.2226 -0.5232 1.6801 C 0 0 0 0 0 0 -3.2550 -1.0025 0.6827 C 0 0 0 0 0 0 -2.9240 -1.9445 -0.1122 N 0 0 0 0 0 0 -3.9228 -2.3420 -1.0657 N 0 0 0 0 0 0 -3.4158 -2.9996 -2.0578 C 0 0 0 0 0 0 -4.3565 -3.4360 -3.1333 C 0 0 0 0 0 0 -4.3041 -4.6998 -3.8077 C 0 0 0 0 0 0 -5.2444 -4.7835 -4.7100 N 0 0 0 0 0 0 -5.9313 -3.5643 -4.6146 O 0 0 0 0 0 0 -5.3605 -2.7476 -3.6243 N 0 0 0 0 0 0 -3.4127 -5.7662 -3.6032 N 0 0 0 0 0 0 -2.0737 -3.2874 -2.2358 N 0 0 0 0 0 0 -4.5702 -0.3095 0.7703 C 0 0 0 0 0 0 -5.7572 -1.0308 1.0109 C 0 0 0 0 0 0 -6.9920 -0.3653 1.1132 C 0 0 0 0 0 0 -7.0626 1.0432 0.9816 C 0 0 0 0 0 0 -5.8781 1.7776 0.7431 C 0 0 0 0 0 0 -4.6407 1.0936 0.6408 C 0 0 0 0 0 0 -6.0040 3.1469 0.6255 O 0 0 0 0 0 0 -4.8554 3.9073 0.2847 C 0 0 0 0 0 0 -8.2376 1.7602 1.0742 O 0 0 0 0 0 0 -9.4544 1.0465 1.2308 C 0 0 0 0 0 0 -1.6155 0.2668 1.2390 H 0 0 0 0 0 0 -2.7039 -0.1351 2.5780 H 0 0 0 0 0 0 -1.5660 -1.3419 1.9755 H 0 0 0 0 0 0 -2.9934 -5.8243 -2.6861 H 0 0 0 0 0 0 -3.6954 -6.6493 -4.0013 H 0 0 0 0 0 0 -1.4088 -2.9321 -1.5656 H 0 0 0 0 0 0 -1.6796 -3.7197 -3.0575 H 0 0 0 0 0 0 -5.7178 -2.1067 1.1062 H 0 0 0 0 0 0 -7.8724 -0.9622 1.2917 H 0 0 0 0 0 0 -3.7241 1.6310 0.4564 H 0 0 0 0 0 0 -5.1367 4.9555 0.1846 H 0 0 0 0 0 0 -4.0915 3.8444 1.0607 H 0 0 0 0 0 0 -4.4329 3.5873 -0.6687 H 0 0 0 0 0 0 -10.2843 1.7527 1.2486 H 0 0 0 0 0 0 -9.6241 0.3597 0.4005 H 0 0 0 0 0 0 -9.4733 0.4928 2.1703 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03997231 > 29.4025 > 8.22344e-05 > 1 > ZINC03997231-2131 $$$$ ZINC03997240 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -3.5708 -2.9898 -0.6078 C 0 0 0 0 0 0 -3.5273 -1.4969 -0.3637 C 0 0 0 0 0 0 -2.4053 -0.9762 -0.0487 N 0 0 0 0 0 0 -2.4190 0.4368 0.2125 N 0 0 0 0 0 0 -1.3922 0.8149 0.9028 C 0 0 0 0 0 0 -1.3163 2.2615 1.2684 C 0 0 0 0 0 0 -0.1183 3.0484 1.2628 C 0 0 0 0 0 0 -0.3648 4.2715 1.6481 N 0 0 0 0 0 0 -1.7454 4.2898 1.8949 O 0 0 0 0 0 0 -2.3120 3.0283 1.6476 N 0 0 0 0 0 0 1.1843 2.6591 0.9088 N 0 0 0 0 0 0 -0.3876 -0.0110 1.3764 N 0 0 0 0 0 0 -4.8308 -0.8013 -0.5466 C 0 0 0 0 0 0 -4.9661 0.2612 -1.4825 C 0 0 0 0 0 0 -6.2048 0.9150 -1.6752 C 0 0 0 0 0 0 -7.2985 0.4757 -0.9145 C 0 0 0 0 0 0 -7.1798 -0.5559 -0.0075 C 0 0 0 0 0 0 -5.9604 -1.2188 0.2013 C 0 0 0 0 0 0 -8.3789 -0.7785 0.5877 O 0 0 0 0 0 0 -9.2626 0.1624 0.0331 C 0 0 0 0 0 0 -8.5753 0.9347 -0.9176 O 0 0 0 0 0 0 -3.7840 -3.5143 0.3231 H 0 0 0 0 0 0 -4.3438 -3.2393 -1.3351 H 0 0 0 0 0 0 -2.6150 -3.3436 -0.9950 H 0 0 0 0 0 0 1.2559 1.8788 0.2716 H 0 0 0 0 0 0 1.8297 3.4150 0.7343 H 0 0 0 0 0 0 -0.4610 -1.0039 1.2144 H 0 0 0 0 0 0 0.3572 0.2792 1.9914 H 0 0 0 0 0 0 -4.1023 0.5823 -2.0474 H 0 0 0 0 0 0 -6.3073 1.7273 -2.3790 H 0 0 0 0 0 0 -5.8923 -2.0205 0.9211 H 0 0 0 0 0 0 -10.0949 -0.3538 -0.4467 H 0 0 0 0 0 0 -9.6464 0.8115 0.8211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03997240 > 33.9489 > 0.000114029 > 1 > ZINC03997240-2132 $$$$ ZINC04402625 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 0.2263 0.5187 0.7529 C 0 0 0 0 0 0 0.5521 2.0040 1.0154 C 0 0 0 0 0 0 1.8109 2.4116 0.3909 N 0 0 0 0 0 0 2.9212 1.5546 0.7961 C 0 0 0 0 0 0 2.6289 0.0766 0.4742 C 0 0 0 0 0 0 1.3679 -0.3425 1.1066 N 0 0 0 0 0 0 1.2394 -1.3872 1.9586 C 0 0 0 0 0 0 0.1633 -1.6686 2.4819 O 0 0 0 0 0 0 2.4711 -2.2420 2.2747 C 0 0 0 0 0 0 2.2131 -3.3750 3.1772 C 0 0 0 0 0 0 2.0280 -4.2713 3.8866 N 0 0 0 0 0 0 1.8144 2.9333 -0.8960 C 0 0 0 0 0 0 1.0655 2.4426 -1.8312 N 0 0 0 0 0 0 1.1347 2.9899 -3.0984 N 0 3 0 0 0 0 0.4149 3.9441 -3.3736 O 0 0 0 0 0 0 1.9035 2.4913 -3.9136 O 0 5 0 0 0 0 2.6940 3.9898 -1.0174 N 0 0 0 0 0 0 -0.6874 0.2607 1.2909 H 0 0 0 0 0 0 -0.0036 0.3653 -0.3020 H 0 0 0 0 0 0 -0.2654 2.6331 0.6578 H 0 0 0 0 0 0 0.6225 2.1830 2.0890 H 0 0 0 0 0 0 3.0935 1.6828 1.8655 H 0 0 0 0 0 0 3.8414 1.8663 0.2983 H 0 0 0 0 0 0 3.4901 -0.5209 0.7669 H 0 0 0 0 0 0 2.5321 -0.0539 -0.6051 H 0 0 0 0 0 0 2.8803 -2.6592 1.3553 H 0 0 0 0 0 0 3.2355 -1.6291 2.7507 H 0 0 0 0 0 0 2.8072 4.5411 -1.8573 H 0 0 0 0 0 0 3.1859 4.3823 -0.2289 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 3 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M CHG 2 14 1 16 -1 M END > ZINC04402625 > 9.75533 > 0.000122068 > 1 > ZINC04402625-2133 $$$$ ZINC04404011 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -0.4364 6.3736 -2.8089 C 0 0 0 0 0 0 -0.4510 5.0756 -2.0197 C 0 0 0 0 0 0 0.7732 4.4589 -1.6890 C 0 0 0 0 0 0 0.7932 3.2566 -0.9598 C 0 0 0 0 0 0 -0.4143 2.6613 -0.5385 C 0 0 0 0 0 0 -1.6392 3.2754 -0.8726 C 0 0 0 0 0 0 -1.6710 4.4774 -1.6212 C 0 0 0 0 0 0 -2.8847 5.1337 -1.9651 N 0 0 0 0 0 0 -4.1627 4.6073 -2.0275 C 0 0 0 0 0 0 -4.5190 3.4579 -1.7714 O 0 0 0 0 0 0 -4.9829 5.5787 -2.4346 O 0 0 0 0 0 0 -6.3637 5.2954 -2.5826 C 0 0 0 0 0 0 -0.4294 1.5008 0.1507 N 0 0 0 0 0 0 0.3205 1.0240 1.2175 C 0 0 0 0 0 0 1.2449 1.7426 1.7724 N 0 0 0 0 0 0 1.9700 1.2171 2.8267 N 0 3 0 0 0 0 3.0232 0.6356 2.5880 O 0 0 0 0 0 0 1.5422 1.3524 3.9684 O 0 5 0 0 0 0 -0.0334 -0.2608 1.5941 N 0 0 0 0 0 0 -0.8809 7.1789 -2.2239 H 0 0 0 0 0 0 0.5799 6.6705 -3.0690 H 0 0 0 0 0 0 -0.9990 6.2620 -3.7362 H 0 0 0 0 0 0 1.7096 4.9030 -1.9935 H 0 0 0 0 0 0 1.7427 2.7976 -0.7226 H 0 0 0 0 0 0 -2.5563 2.8208 -0.5315 H 0 0 0 0 0 0 -2.8213 6.0884 -2.2770 H 0 0 0 0 0 0 -6.5212 4.5064 -3.3192 H 0 0 0 0 0 0 -6.7982 4.9769 -1.6341 H 0 0 0 0 0 0 -6.8930 6.1868 -2.9184 H 0 0 0 0 0 0 -1.2727 1.0030 -0.0826 H 0 0 0 0 0 0 0.4084 -0.7446 2.3661 H 0 0 0 0 0 0 -0.6940 -0.8575 1.1199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC04404011 > -6.34084 > 0.000127443 > 1 > ZINC04404011-2134 $$$$