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 > ZINC00000686-0 $$$$ ZINC00000892 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 3.3203 2.1416 -0.8633 C 0 0 0 0 0 0 2.3946 1.2865 -0.1138 N 0 0 0 0 0 0 2.8881 0.9273 1.2201 C 0 0 0 0 0 0 1.1116 1.8425 -0.0566 N 0 0 0 0 0 0 0.0245 1.1850 -0.4936 C 0 0 0 0 0 0 0.0418 0.0360 -0.9297 O 0 0 0 0 0 0 -1.2737 1.9253 -0.3471 C 0 0 0 0 0 0 -1.3520 3.3207 -0.5633 C 0 0 0 0 0 0 -2.5861 3.9901 -0.4426 C 0 0 0 0 0 0 -3.7590 3.2801 -0.1149 C 0 0 0 0 0 0 -3.6882 1.8796 0.0849 C 0 0 0 0 0 0 -2.4520 1.2118 -0.0351 C 0 0 0 0 0 0 -5.1386 0.8981 0.5062 S 0 0 0 0 0 0 -6.1711 1.1237 -0.5129 O 0 0 0 0 0 0 -4.7281 -0.4648 0.8693 O 0 0 0 0 0 0 -5.7210 1.6140 1.9354 N 0 0 0 0 0 0 -5.2366 4.1681 0.0292 Cl 0 0 0 0 0 0 3.4648 3.0969 -0.3571 H 0 0 0 0 0 0 4.2891 1.6490 -0.9581 H 0 0 0 0 0 0 2.9370 2.3240 -1.8684 H 0 0 0 0 0 0 2.1961 0.2370 1.7053 H 0 0 0 0 0 0 3.8557 0.4301 1.1392 H 0 0 0 0 0 0 3.0032 1.8139 1.8448 H 0 0 0 0 0 0 1.0044 2.7613 0.3426 H 0 0 0 0 0 0 -0.4736 3.8868 -0.8395 H 0 0 0 0 0 0 -2.6389 5.0565 -0.6089 H 0 0 0 0 0 0 -2.4103 0.1409 0.1122 H 0 0 0 0 0 0 -6.1708 2.4944 1.6892 H 0 0 0 0 0 0 -6.3950 0.9761 2.3527 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 M END > ZINC00000892 > 8.67793 > 0.000197213 > 1 > ZINC00000892-1 $$$$ ZINC00001043 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.4385 3.6310 0.0128 C 0 0 0 0 0 0 0.8325 3.1617 -0.1004 C 0 0 0 0 0 0 1.0572 1.7081 -0.0063 C 0 0 0 0 0 0 2.1320 1.1182 -0.0924 O 0 0 0 0 0 0 -0.0876 0.9474 0.2001 N 0 0 0 0 0 0 0.0372 -0.0488 0.2771 H 0 0 0 0 0 0 -1.3778 1.4335 0.3163 C 0 0 0 0 0 0 -2.3156 0.6629 0.4955 O 0 0 0 0 0 0 -1.5513 2.8221 0.2081 N 0 0 0 0 0 0 -2.9540 3.3752 0.3538 C 0 0 2 0 0 0 -3.3818 2.8841 1.2320 H 0 0 0 0 0 0 -3.7552 3.1549 -0.9359 C 0 0 0 0 0 0 -3.5903 4.4859 -1.6356 C 0 0 2 0 0 0 -2.6213 4.5256 -2.1366 H 0 0 0 0 0 0 -3.6177 5.4523 -0.4470 C 0 0 1 0 0 0 -4.6459 5.5796 -0.1015 H 0 0 0 0 0 0 -2.8767 4.7561 0.5544 O 0 0 0 0 0 0 -2.9637 6.8124 -0.7378 C 0 0 0 0 0 0 -3.2623 7.7283 0.2991 O 0 0 0 0 0 0 -4.6380 4.7123 -2.5615 O 0 0 0 0 0 0 1.9330 4.1058 -0.3033 C 0 0 0 0 0 0 3.2418 3.8308 -0.4510 C 0 0 0 0 0 0 4.4748 5.3561 -0.7123 Br 0 0 0 0 0 0 -0.5802 4.6993 -0.0520 H 0 0 0 0 0 0 -3.4011 2.2989 -1.5105 H 0 0 0 0 0 0 -4.7968 2.9851 -0.6591 H 0 0 0 0 0 0 -1.8850 6.7134 -0.8607 H 0 0 0 0 0 0 -3.3613 7.2159 -1.6703 H 0 0 0 0 0 0 -2.8730 8.5651 0.0952 H 0 0 0 0 0 0 -4.5865 4.0702 -3.2547 H 0 0 0 0 0 0 1.6760 5.1537 -0.3392 H 0 0 0 0 0 0 3.7336 2.8694 -0.4487 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 22 2 0 0 0 21 31 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 M END > ZINC00001043 > 10_S_17_9_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > -1.2554 > 0.000161649 > 1 > 10_S_17_9_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > 10_S_17_9_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > ZINC00001043-2 $$$$ ZINC00001718 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.5640 4.0117 0.0052 C 0 0 0 0 0 0 -1.2743 3.2076 0.0246 C 0 0 0 0 0 0 -0.0473 3.9077 0.0510 C 0 0 0 0 0 0 1.1871 3.2228 0.0702 C 0 0 0 0 0 0 1.1733 1.8051 0.0557 C 0 0 0 0 0 0 -0.0375 1.0944 0.0281 C 0 0 0 0 0 0 -1.2616 1.7867 0.0076 C 0 0 0 0 0 0 -2.7636 0.7882 -0.0194 S 0 0 0 0 0 0 -3.7690 1.4527 -0.8584 O 0 0 0 0 0 0 -2.4249 -0.6248 -0.2287 O 0 0 0 0 0 0 -3.3298 0.9148 1.5768 N 0 0 0 0 0 0 2.6793 0.8526 0.1452 S 0 0 0 0 0 0 2.9327 0.5699 1.5644 O 0 0 0 0 0 0 2.6021 -0.2402 -0.8328 O 0 0 0 0 0 0 3.9472 2.0214 -0.4184 C 0 0 0 0 0 0 3.7888 3.3220 0.3707 C 0 0 0 0 0 0 2.4697 4.0566 0.0615 C 0 0 0 0 0 0 -3.0343 3.9510 -0.9770 H 0 0 0 0 0 0 -3.2694 3.6459 0.7502 H 0 0 0 0 0 0 -2.3811 5.0649 0.2196 H 0 0 0 0 0 0 -0.0510 4.9888 0.0516 H 0 0 0 0 0 0 -0.0176 0.0137 0.0304 H 0 0 0 0 0 0 -3.8240 1.7960 1.6847 H 0 0 0 0 0 0 -3.9467 0.1255 1.7565 H 0 0 0 0 0 0 3.8172 2.1644 -1.4896 H 0 0 0 0 0 0 4.9121 1.5473 -0.2468 H 0 0 0 0 0 0 4.6307 3.9858 0.1720 H 0 0 0 0 0 0 3.8321 3.0931 1.4373 H 0 0 0 0 0 0 2.5463 4.5151 -0.9255 H 0 0 0 0 0 0 2.3540 4.8822 0.7657 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC00001718 > -32.6133 > 9.35463e-05 > 1 > ZINC00001718-3 $$$$ ZINC00002099 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.4497 -0.1890 -0.0462 C 0 0 0 0 0 0 -1.1586 -0.7851 -0.0504 O 0 0 0 0 0 0 -0.0911 0.0366 0.1228 C 0 0 0 0 0 0 1.2246 -0.5132 0.1096 C 0 0 0 0 0 0 2.1873 0.3605 0.2907 N 0 0 0 0 0 0 1.4160 1.8393 0.4640 S 0 0 0 0 0 0 -0.1745 1.3351 0.3103 N 0 0 0 0 0 0 1.4526 -1.8813 -0.0838 N 0 0 0 0 0 0 2.9352 -2.7463 -0.1273 S 0 0 0 0 0 0 2.5438 -4.1627 -0.1018 O 0 0 0 0 0 0 3.6993 -2.1779 -1.2475 O 0 0 0 0 0 0 3.7182 -2.3203 1.4266 C 0 0 0 0 0 0 4.7860 -1.4025 1.4499 C 0 0 0 0 0 0 5.3835 -1.0592 2.6790 C 0 0 0 0 0 0 4.9111 -1.6353 3.8765 C 0 0 0 0 0 0 3.8413 -2.5539 3.8476 C 0 0 0 0 0 0 3.2430 -2.8979 2.6190 C 0 0 0 0 0 0 5.4781 -1.3079 5.0432 N 0 0 0 0 0 0 -2.6602 0.2981 0.9071 H 0 0 0 0 0 0 -2.5528 0.5421 -0.8495 H 0 0 0 0 0 0 -3.2055 -0.9592 -0.1995 H 0 0 0 0 0 0 0.6268 -2.4336 -0.2547 H 0 0 0 0 0 0 5.1347 -0.9654 0.5257 H 0 0 0 0 0 0 6.2006 -0.3526 2.6901 H 0 0 0 0 0 0 3.4706 -2.9994 4.7592 H 0 0 0 0 0 0 2.4222 -3.5989 2.5797 H 0 0 0 0 0 0 5.2535 -1.8152 5.8873 H 0 0 0 0 0 0 6.3347 -0.7734 5.0700 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC00002099 > -29.3629 > 5.14502e-05 > 1 > ZINC00002099-4 $$$$ ZINC00002119 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.0290 1.0146 -3.5129 C 0 0 0 0 0 0 -3.8534 0.3879 -4.4688 C 0 0 0 0 0 0 -4.8303 -0.5325 -4.0463 C 0 0 0 0 0 0 -4.9901 -0.8286 -2.6806 C 0 0 0 0 0 0 -4.1621 -0.2017 -1.7282 C 0 0 0 0 0 0 -3.1712 0.7237 -2.1362 C 0 0 0 0 0 0 -2.3831 1.3387 -1.2257 N 0 0 0 0 0 0 -2.9578 1.9060 -0.0084 C 0 0 0 0 0 0 -2.3719 1.2547 1.2555 C 0 0 0 0 0 0 -0.8544 1.4788 1.3822 C 0 0 0 0 0 0 -0.0749 0.8793 0.2024 C 0 0 0 0 0 0 -0.6661 1.5613 -1.3833 S 0 0 0 0 0 0 -0.4593 3.0154 -1.3943 O 0 0 0 0 0 0 -0.2023 0.7007 -2.4788 O 0 0 0 0 0 0 -5.9011 -1.3297 -5.2399 S 0 0 0 0 0 0 -5.5280 -0.8823 -6.5878 O 0 0 0 0 0 0 -6.0284 -2.7550 -4.9115 O 0 0 0 0 0 0 -7.4088 -0.6197 -4.9128 N 0 0 0 0 0 0 -2.2808 1.7207 -3.8451 H 0 0 0 0 0 0 -3.7365 0.6078 -5.5199 H 0 0 0 0 0 0 -5.7451 -1.5399 -2.3784 H 0 0 0 0 0 0 -4.2858 -0.4485 -0.6843 H 0 0 0 0 0 0 -2.7440 2.9763 -0.0020 H 0 0 0 0 0 0 -4.0453 1.8284 -0.0033 H 0 0 0 0 0 0 -2.8670 1.6731 2.1329 H 0 0 0 0 0 0 -2.5957 0.1871 1.2621 H 0 0 0 0 0 0 -0.4951 1.0463 2.3161 H 0 0 0 0 0 0 -0.6501 2.5493 1.4396 H 0 0 0 0 0 0 -0.1956 -0.2009 0.1447 H 0 0 0 0 0 0 0.9908 1.0939 0.2629 H 0 0 0 0 0 0 -7.4092 0.3245 -5.2915 H 0 0 0 0 0 0 -8.1247 -1.1844 -5.3644 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC00002119 > -51.2082 > 9.62181e-05 > 1 > ZINC00002119-5 $$$$ ZINC00003963 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -5.8470 3.9698 -1.5432 C 0 0 0 0 0 0 -5.8048 5.2945 -1.7296 N 0 0 0 0 0 0 -4.6161 5.9308 -1.6779 C 0 0 0 0 0 0 -3.4439 5.1787 -1.4265 C 0 0 0 0 0 0 -3.6440 3.7850 -1.2465 C 0 0 0 0 0 0 -4.8374 3.1269 -1.3008 N 0 0 0 0 0 0 -2.3953 3.2577 -1.0123 N 0 0 0 0 0 0 -1.5335 4.3319 -1.0814 C 0 0 0 0 0 0 -2.0944 5.4910 -1.3146 N 0 0 0 0 0 0 -2.1038 1.8192 -0.7497 C 0 0 2 0 0 0 -2.7956 1.2663 -1.3886 H 0 0 0 0 0 0 -2.2290 1.5014 0.7508 C 0 0 1 0 0 0 -2.5699 0.4725 0.8709 H 0 0 0 0 0 0 -0.8050 1.6804 1.2248 C 0 0 0 0 0 0 -0.0337 1.1215 0.0349 C 0 0 1 0 0 0 -0.0930 0.0312 0.0560 H 0 0 0 0 0 0 -0.7614 1.6109 -1.0907 O 0 0 0 0 0 0 1.4276 1.5886 -0.0302 C 0 0 0 0 0 0 2.1606 0.7120 -0.8592 O 0 0 0 0 0 0 -3.0728 2.3130 1.3918 F 0 0 0 0 0 0 -4.6022 7.2522 -1.8709 N 0 0 0 0 0 0 -6.8301 3.5227 -1.5959 H 0 0 0 0 0 0 -0.4655 4.2256 -0.9552 H 0 0 0 0 0 0 -0.5965 1.1562 2.1573 H 0 0 0 0 0 0 -0.5853 2.7395 1.3658 H 0 0 0 0 0 0 1.4976 2.6138 -0.3959 H 0 0 0 0 0 0 1.8779 1.5651 0.9633 H 0 0 0 0 0 0 3.0198 1.0755 -1.0129 H 0 0 0 0 0 0 -5.4651 7.7394 -2.0453 H 0 0 0 0 0 0 -3.7126 7.7273 -1.8341 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC00003963 > 10_S_17_7_12_11 > 12_R_20_10_14_13 > 15_R_17_18_14_16 > 5.48457 > 9.68246e-05 > 1 > 10_S_17_7_12_11 > 12_R_20_10_14_13 > 15_R_17_18_14_16 > 10_S_17_7_12_11 > 12_R_20_10_14_13 > 15_R_17_18_14_16 > ZINC00003963-6 $$$$ ZINC00004034 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 -0.6305 1.1163 -0.2308 C 0 0 0 0 0 0 -1.5965 2.0538 -0.3474 C 0 0 0 0 0 0 -1.4031 3.3748 0.0403 N 0 0 0 0 0 0 -0.1174 3.7882 0.4518 C 0 0 0 0 0 0 0.1394 4.9685 0.6693 O 0 0 0 0 0 0 0.8458 2.8257 0.5788 N 0 0 0 0 0 0 0.6448 1.5640 0.2759 C 0 0 0 0 0 0 1.6688 0.7190 0.4414 N 0 0 0 0 0 0 -2.4684 4.4340 -0.1627 C 0 0 2 0 0 0 -2.0929 5.0563 -0.9780 H 0 0 0 0 0 0 -2.7731 5.1949 1.1090 C 0 0 2 0 0 0 -2.0032 5.5435 1.7932 H 0 0 0 0 0 0 -4.1200 4.7908 1.5613 C 0 0 1 0 0 0 -4.4161 4.7952 2.6080 H 0 0 0 0 0 0 -4.0456 6.4625 0.8747 S 0 0 0 0 0 0 -4.6208 3.7480 0.5994 C 0 0 1 0 0 0 -5.6224 4.0131 0.2583 H 0 0 0 0 0 0 -3.6828 3.7981 -0.4945 O 0 0 0 0 0 0 -4.6177 2.3524 1.2474 C 0 0 0 0 0 0 -5.2704 1.4211 0.4073 O 0 0 0 0 0 0 -0.8396 0.0955 -0.5146 H 0 0 0 0 0 0 -2.5439 1.7315 -0.7540 H 0 0 0 0 0 0 1.5948 -0.2571 0.2058 H 0 0 0 0 0 0 2.5347 1.1058 0.7868 H 0 0 0 0 0 0 -3.6082 2.0206 1.4885 H 0 0 0 0 0 0 -5.1665 2.3882 2.1896 H 0 0 0 0 0 0 -5.3213 0.5886 0.8516 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 26 1 0 0 0 20 27 1 0 0 0 M END > ZINC00004034 > 9_S_18_3_11_10 > 11_R_15_13_9_12 > 13_S_15_11_16_14 > 16_S_18_13_19_17 > -7.07133 > 0.000157722 > 1 > 9_S_18_3_11_10 > 11_R_15_13_9_12 > 13_S_15_11_16_14 > 16_S_18_13_19_17 > 9_S_18_3_11_10 > 11_R_15_13_9_12 > 13_S_15_11_16_14 > 16_S_18_13_19_17 > ZINC00004034-7 $$$$ 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 > ZINC00004050-8 $$$$ ZINC00004093 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.3250 5.2153 -1.8868 C 0 0 0 0 0 0 -0.8271 6.4060 -1.7071 N 0 0 0 0 0 0 0.0564 6.2498 -0.6409 C 0 0 0 0 0 0 0.9077 7.2016 0.0193 C 0 0 0 0 0 0 1.0598 8.4003 -0.2065 O 0 0 0 0 0 0 1.6435 6.6313 1.0577 N 0 0 0 0 0 0 2.2363 7.2928 1.5289 H 0 0 0 0 0 0 1.5717 5.2946 1.4196 C 0 0 0 0 0 0 0.8041 4.4154 0.8143 N 0 0 0 0 0 0 0.0560 4.9378 -0.2094 C 0 0 0 0 0 0 -0.8442 4.2659 -1.0178 N 0 0 0 0 0 0 -1.1886 2.8496 -0.9606 C 0 0 1 0 0 0 -2.0245 2.6664 -1.6373 H 0 0 0 0 0 0 -0.0014 1.9212 -1.3240 C 0 0 0 0 0 0 0.1127 0.8695 -0.1913 C 0 0 2 0 0 0 -0.1931 -0.1090 -0.5646 H 0 0 0 0 0 0 -0.9124 1.3227 0.8167 C 0 0 0 0 0 0 -1.6089 2.3812 0.4077 C 0 0 0 0 0 0 1.5256 0.7780 0.4064 C 0 0 0 0 0 0 1.5622 -0.2203 1.4071 O 0 0 0 0 0 0 2.3155 4.8647 2.4398 N 0 0 0 0 0 0 -2.0527 5.0017 -2.6573 H 0 0 0 0 0 0 0.9254 2.4901 -1.4130 H 0 0 0 0 0 0 -0.1614 1.4385 -2.2886 H 0 0 0 0 0 0 -1.0382 0.8158 1.7625 H 0 0 0 0 0 0 -2.3905 2.8688 0.9719 H 0 0 0 0 0 0 2.2472 0.5270 -0.3723 H 0 0 0 0 0 0 1.8284 1.7362 0.8318 H 0 0 0 0 0 0 2.4509 -0.3100 1.7169 H 0 0 0 0 0 0 2.9305 5.4659 2.9644 H 0 0 0 0 0 0 2.2045 3.8986 2.7136 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC00004093 > 12_S_11_18_14_13 > 15_R_19_17_14_16 > -4.40122 > 0.00017995 > 1 > 12_S_11_18_14_13 > 15_R_19_17_14_16 > 12_S_11_18_14_13 > 15_R_19_17_14_16 > ZINC00004093-9 $$$$ ZINC00004253 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.5778 -0.5390 4.9178 C 0 0 0 0 0 0 -2.5384 -0.4983 3.5674 C 0 0 0 0 0 0 -3.3908 -1.2605 2.7795 N 0 0 0 0 0 0 -4.3556 -2.0856 3.3943 C 0 0 0 0 0 0 -5.1408 -2.7511 2.7251 O 0 0 0 0 0 0 -4.3770 -2.1216 4.7608 N 0 0 0 0 0 0 -3.5637 -1.4128 5.5100 C 0 0 0 0 0 0 -3.6881 -1.5307 6.8368 N 0 0 0 0 0 0 -3.3847 -1.1930 1.2664 C 0 0 2 0 0 0 -4.4201 -0.9932 0.9782 H 0 0 0 0 0 0 -2.8071 -2.4813 0.6629 C 0 0 0 0 0 0 -1.3544 -2.1097 0.4755 C 0 0 2 0 0 0 -0.8263 -2.1913 1.4273 H 0 0 0 0 0 0 -1.4755 -0.6422 0.0522 C 0 0 1 0 0 0 -1.7779 -0.5878 -0.9957 H 0 0 0 0 0 0 -2.5425 -0.1496 0.8634 O 0 0 0 0 0 0 -0.1983 0.1769 0.2976 C 0 0 0 0 0 0 -0.2858 1.4325 -0.3504 O 0 0 0 0 0 0 -0.7370 -2.9237 -0.5056 O 0 0 0 0 0 0 -1.8929 0.0678 5.4916 H 0 0 0 0 0 0 -1.8129 0.1598 3.1146 H 0 0 0 0 0 0 -4.4052 -2.1531 7.1793 H 0 0 0 0 0 0 -3.1151 -1.0015 7.4735 H 0 0 0 0 0 0 -3.2960 -2.6505 -0.2976 H 0 0 0 0 0 0 -2.9675 -3.3548 1.2949 H 0 0 0 0 0 0 0.6589 -0.3569 -0.1156 H 0 0 0 0 0 0 -0.0139 0.3095 1.3637 H 0 0 0 0 0 0 0.5269 1.8996 -0.2316 H 0 0 0 0 0 0 -0.7712 -3.8263 -0.2233 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00004253 > 9_S_16_3_11_10 > 12_R_19_14_11_13 > 14_S_16_12_17_15 > -0.230325 > 7.68869e-05 > 1 > 9_S_16_3_11_10 > 12_R_19_14_11_13 > 14_S_16_12_17_15 > 9_S_16_3_11_10 > 12_R_19_14_11_13 > 14_S_16_12_17_15 > ZINC00004253-10 $$$$ ZINC00004257 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -0.5706 1.0815 -1.3412 C 0 0 0 0 0 0 -0.0269 1.0757 0.1102 C 0 0 1 0 0 0 -0.1222 0.0761 0.5372 H 0 0 0 0 0 0 1.4375 1.3874 -0.0616 C 0 0 0 0 0 0 1.7747 1.6168 -1.3289 C 0 0 0 0 0 0 0.6021 1.5027 -2.2686 C 0 0 2 0 0 0 0.8117 0.7133 -2.9924 H 0 0 0 0 0 0 0.3470 2.7397 -2.9958 N 0 0 0 0 0 0 0.4484 2.9776 -4.3537 C 0 0 0 0 0 0 0.0998 4.3373 -4.4356 C 0 0 0 0 0 0 0.1108 4.8815 -5.7389 C 0 0 0 0 0 0 0.4462 4.0745 -6.7747 N 0 0 0 0 0 0 0.7485 2.8063 -6.5301 C 0 0 0 0 0 0 0.7914 2.1482 -5.3814 N 0 0 0 0 0 0 1.0626 2.0667 -7.6196 N 0 0 0 0 0 0 -0.2894 6.5377 -6.0189 Cl 0 0 0 0 0 0 -0.1788 4.8389 -3.1740 N 0 0 0 0 0 0 -0.0184 3.8714 -2.3194 N 0 0 0 0 0 0 -0.7267 2.0962 1.0223 C 0 0 0 0 0 0 -0.1949 2.0083 2.3287 O 0 0 0 0 0 0 -0.9066 0.0792 -1.6094 H 0 0 0 0 0 0 -1.4406 1.7314 -1.4471 H 0 0 0 0 0 0 2.1101 1.4212 0.7839 H 0 0 0 0 0 0 2.7687 1.8633 -1.6729 H 0 0 0 0 0 0 1.2071 2.5416 -8.4965 H 0 0 0 0 0 0 1.4581 1.1509 -7.4806 H 0 0 0 0 0 0 -0.5953 3.1102 0.6394 H 0 0 0 0 0 0 -1.7993 1.9005 1.0611 H 0 0 0 0 0 0 -0.5994 2.6720 2.8678 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 M END > ZINC00004257 > 2_S_19_4_1_3 > 6_R_8_5_1_7 > -51.6223 > 9.26361e-05 > 1 > 2_S_19_4_1_3 > 6_R_8_5_1_7 > 2_S_19_4_1_3 > 6_R_8_5_1_7 > ZINC00004257-11 $$$$ ZINC00004262 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.3680 2.9012 3.2902 C 0 0 0 0 0 0 0.1217 2.4116 2.1296 C 0 0 0 0 0 0 -0.7050 2.0308 1.0841 N 0 0 0 0 0 0 -2.1041 2.1276 1.2233 C 0 0 0 0 0 0 -2.8633 1.7773 0.3244 O 0 0 0 0 0 0 -2.5836 2.6255 2.4038 N 0 0 0 0 0 0 -1.8056 3.0003 3.3935 C 0 0 0 0 0 0 -2.3976 3.4728 4.4964 N 0 0 0 0 0 0 -0.1594 1.4755 -0.2097 C 0 0 2 0 0 0 -0.8003 1.8512 -1.0121 H 0 0 0 0 0 0 -0.0525 -0.0658 -0.1717 C 0 0 0 0 0 0 1.4436 -0.2788 -0.0921 C 0 0 0 0 0 0 1.9707 0.9236 -0.8659 C 0 0 1 0 0 0 1.7970 0.7725 -1.9334 H 0 0 0 0 0 0 1.1399 1.9710 -0.3810 O 0 0 0 0 0 0 3.4451 1.2440 -0.5808 C 0 0 0 0 0 0 3.9545 2.0715 -1.6057 O 0 0 0 0 0 0 -0.6781 -0.6137 0.8729 F 0 0 0 0 0 0 -0.5267 -0.5712 -1.3116 F 0 0 0 0 0 0 0.3112 3.1937 4.0772 H 0 0 0 0 0 0 1.1929 2.3243 2.0308 H 0 0 0 0 0 0 -3.4062 3.5112 4.4953 H 0 0 0 0 0 0 -1.8673 3.7879 5.2918 H 0 0 0 0 0 0 1.7705 -0.2276 0.9471 H 0 0 0 0 0 0 1.7621 -1.2350 -0.5071 H 0 0 0 0 0 0 3.5599 1.7224 0.3929 H 0 0 0 0 0 0 4.0363 0.3272 -0.5665 H 0 0 0 0 0 0 4.8099 2.3881 -1.3568 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC00004262 > 9_S_15_3_11_10 > 13_R_15_16_12_14 > -12.6054 > 7.74095e-05 > 1 > 9_S_15_3_11_10 > 13_R_15_16_12_14 > 9_S_15_3_11_10 > 13_R_15_16_12_14 > ZINC00004262-12 $$$$ ZINC00004381 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 2.1702 0.6600 1.1425 C 0 0 0 0 0 0 1.2286 1.6218 1.0217 C 0 0 0 0 0 0 0.4660 1.6289 -0.2087 C 0 0 0 0 0 0 0.6954 0.7425 -1.1509 N 0 0 0 0 0 0 1.6499 -0.2319 -1.0447 C 0 0 0 0 0 0 1.8351 -1.0353 -1.9530 O 0 0 0 0 0 0 2.3975 -0.2867 0.1505 N 0 0 0 0 0 0 3.4835 -1.2516 0.2594 C 0 0 2 0 0 0 3.2652 -2.1376 -0.3427 H 0 0 0 0 0 0 3.7714 -1.7161 1.6625 C 0 0 0 0 0 0 5.0171 -1.4044 1.9843 C 0 0 0 0 0 0 5.6743 -0.7073 0.8285 C 0 0 1 0 0 0 6.5290 -1.2964 0.4920 H 0 0 0 0 0 0 4.6717 -0.6533 -0.1964 O 0 0 0 0 0 0 6.0788 0.7332 1.1604 C 0 0 0 0 0 0 6.7560 1.2543 0.0409 O 0 0 0 0 0 0 -0.4932 2.5368 -0.4335 N 0 0 0 0 0 0 0.9586 2.7845 2.2716 Cl 0 0 0 0 0 0 2.7559 0.6570 2.0485 H 0 0 0 0 0 0 3.0501 -2.2352 2.2764 H 0 0 0 0 0 0 5.5187 -1.6154 2.9171 H 0 0 0 0 0 0 5.2069 1.3477 1.3876 H 0 0 0 0 0 0 6.7435 0.7658 2.0245 H 0 0 0 0 0 0 6.2178 1.0627 -0.7178 H 0 0 0 0 0 0 -0.9845 2.4997 -1.3135 H 0 0 0 0 0 0 -0.6973 3.2459 0.2539 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 23 1 0 0 0 16 24 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 M END > ZINC00004381 > 8_S_14_7_10_9 > 12_R_14_15_11_13 > -23.0307 > 7.78579e-05 > 1 > 8_S_14_7_10_9 > 12_R_14_15_11_13 > 8_S_14_7_10_9 > 12_R_14_15_11_13 > ZINC00004381-13 $$$$ ZINC00004397 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 2.3066 3.5352 -3.6090 C 0 0 0 0 0 0 2.8398 3.6968 -4.8208 N 0 0 0 0 0 0 2.6566 5.0590 -5.0189 C 0 0 0 0 0 0 2.0139 5.6558 -3.9031 C 0 0 0 0 0 0 1.8075 4.6289 -3.0015 N 0 0 0 0 0 0 1.1868 4.7582 -1.6528 C 0 0 2 0 0 0 0.4177 5.5254 -1.7666 H 0 0 0 0 0 0 2.2567 5.0895 -0.5997 C 0 0 1 0 0 0 1.8386 5.7788 0.1359 H 0 0 0 0 0 0 2.5392 3.7299 0.0004 C 0 0 0 0 0 0 1.1557 3.0913 -0.0451 C 0 0 1 0 0 0 0.5365 3.5219 0.7449 H 0 0 0 0 0 0 0.6624 3.5045 -1.3178 O 0 0 0 0 0 0 1.1786 1.5581 0.0468 C 0 0 0 0 0 0 -0.0980 1.0905 0.4286 O 0 0 0 0 0 0 3.3514 5.6339 -1.1361 F 0 0 0 0 0 0 1.6772 6.9700 -3.7683 N 0 0 0 0 0 0 2.0365 7.6566 -4.8423 C 0 0 0 0 0 0 2.6427 7.2507 -5.9470 N 0 0 0 0 0 0 2.9710 5.9446 -6.0750 C 0 0 0 0 0 0 3.7590 5.3817 -7.5046 Cl 0 0 0 0 0 0 1.7342 8.9773 -4.8050 N 0 0 0 0 0 0 2.2789 2.5659 -3.1311 H 0 0 0 0 0 0 2.9519 3.7868 1.0077 H 0 0 0 0 0 0 3.2380 3.1763 -0.6278 H 0 0 0 0 0 0 1.8937 1.2348 0.8046 H 0 0 0 0 0 0 1.4843 1.1135 -0.9013 H 0 0 0 0 0 0 -0.1210 0.1490 0.3457 H 0 0 0 0 0 0 1.4519 9.3774 -3.9251 H 0 0 0 0 0 0 2.1395 9.5741 -5.5086 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 16 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 29 1 0 0 0 22 30 1 0 0 0 M END > ZINC00004397 > 6_S_13_5_8_7 > 8_R_16_6_10_9 > 11_R_13_14_10_12 > -57.9775 > 6.26049e-05 > 1 > 6_S_13_5_8_7 > 8_R_16_6_10_9 > 11_R_13_14_10_12 > 6_S_13_5_8_7 > 8_R_16_6_10_9 > 11_R_13_14_10_12 > ZINC00004397-14 $$$$ ZINC00004489 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.7269 1.3274 -4.7061 C 0 0 0 0 0 0 -0.9667 1.1943 -3.3905 C 0 0 0 0 0 0 -0.0259 1.4916 -2.2627 C 0 0 2 0 0 0 0.6021 0.6138 -2.1028 H 0 0 0 0 0 0 -0.9962 1.6807 -1.0812 C 0 0 1 0 0 0 -1.3961 2.6973 -1.0898 H 0 0 0 0 0 0 -2.0472 0.7598 -1.3827 O 0 0 0 0 0 0 -2.2747 0.7969 -2.7566 C 0 0 2 0 0 0 -3.0565 1.5302 -2.9708 H 0 0 0 0 0 0 -2.7776 -0.5546 -3.1788 N 0 0 0 0 0 0 -2.2843 -1.7133 -2.5978 C 0 0 0 0 0 0 -2.7228 -2.9328 -2.9732 C 0 0 0 0 0 0 -3.7189 -2.9847 -4.0205 C 0 0 0 0 0 0 -4.1647 -1.8811 -4.5821 N 0 0 0 0 0 0 -3.7315 -0.6347 -4.2148 C 0 0 0 0 0 0 -4.1405 0.3720 -4.7827 O 0 0 0 0 0 0 -4.2025 -4.1596 -4.4450 N 0 0 0 0 0 0 -2.2544 -4.0609 -2.4097 F 0 0 0 0 0 0 -0.3814 1.3423 0.2856 C 0 0 0 0 0 0 -1.2194 1.8094 1.3261 O 0 0 0 0 0 0 0.7706 2.6328 -2.5275 O 0 0 0 0 0 0 0.2303 1.6499 -5.0839 H 0 0 0 0 0 0 -1.5053 1.1135 -5.4257 H 0 0 0 0 0 0 -1.5376 -1.6560 -1.8207 H 0 0 0 0 0 0 -3.8689 -5.0074 -4.0093 H 0 0 0 0 0 0 -4.9053 -4.1688 -5.1668 H 0 0 0 0 0 0 -0.2122 0.2695 0.3839 H 0 0 0 0 0 0 0.5865 1.8363 0.3834 H 0 0 0 0 0 0 -0.8341 1.5845 2.1591 H 0 0 0 0 0 0 1.2565 2.4900 -3.3256 H 0 0 0 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 19 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC00004489 > 3_R_21_5_2_4 > 5_S_7_3_19_6 > 8_S_7_10_2_9 > -2.83825 > 0.000130864 > 1 > 3_R_21_5_2_4 > 5_S_7_3_19_6 > 8_S_7_10_2_9 > 3_R_21_5_2_4 > 5_S_7_3_19_6 > 8_S_7_10_2_9 > ZINC00004489-15 $$$$ ZINC00004564 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 4.3525 1.6286 2.8783 C 0 0 0 0 0 0 3.3077 1.5607 2.0238 C 0 0 0 0 0 0 3.4094 0.9695 0.7741 N 0 0 0 0 0 0 4.6216 0.3571 0.3886 C 0 0 0 0 0 0 4.7455 -0.2098 -0.6927 O 0 0 0 0 0 0 5.6714 0.4416 1.2618 N 0 0 0 0 0 0 5.5883 1.0278 2.4337 C 0 0 0 0 0 0 6.6875 1.0391 3.1962 N 0 0 0 0 0 0 2.2015 0.8398 -0.1245 C 0 0 2 0 0 0 2.5445 0.6201 -1.1385 H 0 0 0 0 0 0 1.2953 2.0435 -0.1899 C 0 0 0 0 0 0 1.6386 3.2769 -0.6008 C 0 0 0 0 0 0 0.7783 4.3088 -0.6506 F 0 0 0 0 0 0 2.8807 3.6192 -0.9798 F 0 0 0 0 0 0 -0.0690 1.5593 0.2155 C 0 0 2 0 0 0 -0.2186 1.8024 1.2683 H 0 0 0 0 0 0 0.0669 0.0358 0.0320 C 0 0 1 0 0 0 -0.0908 -0.2250 -1.0172 H 0 0 0 0 0 0 1.4313 -0.2078 0.3738 O 0 0 0 0 0 0 -0.8529 -0.7876 0.9476 C 0 0 0 0 0 0 -0.9313 -2.1230 0.4867 O 0 0 0 0 0 0 -1.1109 2.1105 -0.5765 O 0 0 0 0 0 0 4.2317 2.1101 3.8374 H 0 0 0 0 0 0 2.3658 1.9804 2.3418 H 0 0 0 0 0 0 7.5105 0.5911 2.8205 H 0 0 0 0 0 0 6.6989 1.4602 4.1104 H 0 0 0 0 0 0 -0.5020 -0.7592 1.9798 H 0 0 0 0 0 0 -1.8599 -0.3679 0.9323 H 0 0 0 0 0 0 -1.4200 -2.6392 1.1090 H 0 0 0 0 0 0 -1.1388 3.0501 -0.4589 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 M END > ZINC00004564 > 9_S_19_3_11_10 > 15_R_22_17_11_16 > 17_S_19_15_20_18 > 2.1797 > 9.87042e-05 > 1 > 9_S_19_3_11_10 > 15_R_22_17_11_16 > 17_S_19_15_20_18 > 9_S_19_3_11_10 > 15_R_22_17_11_16 > 17_S_19_15_20_18 > ZINC00004564-16 $$$$ ZINC00004565 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.4338 1.6820 0.3589 C 0 0 0 0 0 0 -2.2794 1.0052 0.3418 N 0 0 0 0 0 0 -1.1199 1.6800 0.1998 C 0 0 0 0 0 0 -1.1566 3.0889 0.0692 C 0 0 0 0 0 0 -2.4520 3.6687 0.1026 C 0 0 0 0 0 0 -3.6305 3.0002 0.2487 N 0 0 0 0 0 0 -2.2574 5.0228 -0.0491 N 0 0 0 0 0 0 -0.8899 5.1808 -0.1353 C 0 0 0 0 0 0 -0.1913 4.0757 -0.0889 N 0 0 0 0 0 0 -3.3235 6.0610 -0.0956 C 0 0 2 0 0 0 -4.1646 5.6620 0.4760 H 0 0 0 0 0 0 -3.7326 6.4636 -1.4915 C 0 0 0 0 0 0 -4.3966 5.7043 -2.3825 C 0 0 0 0 0 0 -4.7512 4.4280 -2.1671 F 0 0 0 0 0 0 -4.7683 6.1425 -3.5980 F 0 0 0 0 0 0 -3.3738 7.9173 -1.6262 C 0 0 2 0 0 0 -2.3896 7.9836 -2.0922 H 0 0 0 0 0 0 -3.3041 8.3580 -0.1546 C 0 0 1 0 0 0 -4.3108 8.5596 0.2188 H 0 0 0 0 0 0 -2.7872 7.2011 0.5019 O 0 0 0 0 0 0 -2.3759 9.5575 0.0930 C 0 0 0 0 0 0 -2.5899 10.0759 1.3921 O 0 0 0 0 0 0 -4.3280 8.6661 -2.3644 O 0 0 0 0 0 0 0.0172 0.9800 0.1893 N 0 0 0 0 0 0 -4.3255 1.0816 0.4770 H 0 0 0 0 0 0 -0.4247 6.1525 -0.2314 H 0 0 0 0 0 0 -1.3301 9.2784 -0.0396 H 0 0 0 0 0 0 -2.5974 10.3470 -0.6269 H 0 0 0 0 0 0 -2.0052 10.8043 1.5362 H 0 0 0 0 0 0 -4.3901 8.3196 -3.2444 H 0 0 0 0 0 0 -0.0131 -0.0204 0.2946 H 0 0 0 0 0 0 0.8859 1.4850 0.0953 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 24 31 1 0 0 0 24 32 1 0 0 0 M END > ZINC00004565 > 10_S_20_7_12_11 > 16_R_23_18_12_17 > 18_S_20_16_21_19 > 19.4312 > 9.6737e-05 > 1 > 10_S_20_7_12_11 > 16_R_23_18_12_17 > 18_S_20_16_21_19 > 10_S_20_7_12_11 > 16_R_23_18_12_17 > 18_S_20_16_21_19 > ZINC00004565-17 $$$$ ZINC00004642 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.3972 -1.9462 -0.2511 C 0 0 0 0 0 0 1.3970 -0.5923 -0.1304 C 0 0 0 0 0 0 2.6914 0.1050 -0.0444 C 0 0 0 0 0 0 2.8735 1.3148 0.0646 O 0 0 0 0 0 0 3.8088 -0.7178 -0.0967 N 0 0 0 0 0 0 4.7084 -0.2699 -0.0358 H 0 0 0 0 0 0 3.8048 -2.0963 -0.2201 C 0 0 0 0 0 0 4.8759 -2.6953 -0.2588 O 0 0 0 0 0 0 2.5437 -2.7293 -0.3004 N 0 0 0 0 0 0 2.4865 -4.1795 -0.4154 C 0 0 1 0 0 0 1.4246 -4.4289 -0.4262 H 0 0 0 0 0 0 3.1000 -4.7642 -1.7087 C 0 0 0 0 0 0 3.7768 -6.0749 -1.2865 C 0 0 2 0 0 0 3.0091 -6.8515 -1.2897 H 0 0 0 0 0 0 4.2115 -5.8176 0.1618 C 0 0 1 0 0 0 5.1569 -5.2728 0.1766 H 0 0 0 0 0 0 3.1016 -4.9564 0.7702 C 0 0 0 0 0 0 4.3610 -7.0365 0.8533 O 0 0 0 0 0 0 4.9282 -6.4949 -2.2184 C 0 0 0 0 0 0 5.4390 -7.7549 -1.8202 O 0 0 0 0 0 0 0.1227 0.1286 -0.0895 C 0 0 0 0 0 0 -0.0741 1.4546 0.0278 C 0 0 0 0 0 0 -1.9425 2.1046 0.0489 Br 0 0 0 0 0 0 0.4402 -2.4444 -0.3119 H 0 0 0 0 0 0 2.3462 -4.9309 -2.4788 H 0 0 0 0 0 0 3.8422 -4.0941 -2.1420 H 0 0 0 0 0 0 3.4813 -4.3191 1.5695 H 0 0 0 0 0 0 2.3384 -5.5961 1.2167 H 0 0 0 0 0 0 4.8492 -7.6110 0.2695 H 0 0 0 0 0 0 4.5720 -6.5662 -3.2470 H 0 0 0 0 0 0 5.7290 -5.7535 -2.2032 H 0 0 0 0 0 0 6.1177 -8.0160 -2.4275 H 0 0 0 0 0 0 -0.7770 -0.4642 -0.1613 H 0 0 0 0 0 0 0.6605 2.2415 0.1147 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 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 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 21 22 2 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 M END > ZINC00004642 > 10_S_9_17_12_11 > 13_S_15_19_12_14 > 15_R_18_13_17_16 > 0.51007 > 9.66412e-05 > 1 > 10_S_9_17_12_11 > 13_S_15_19_12_14 > 15_R_18_13_17_16 > 10_S_9_17_12_11 > 13_S_15_19_12_14 > 15_R_18_13_17_16 > ZINC00004642-18 $$$$ ZINC00004775 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.0913 3.0630 -2.4464 C 0 0 0 0 0 0 -2.5391 4.0405 -3.2752 C 0 0 0 0 0 0 -3.9446 4.3895 -3.1383 C 0 0 0 0 0 0 -4.7147 3.7784 -2.2678 N 0 0 0 0 0 0 -4.2729 2.7848 -1.4427 C 0 0 0 0 0 0 -5.0272 2.2281 -0.6505 O 0 0 0 0 0 0 -2.9142 2.4273 -1.5273 N 0 0 0 0 0 0 -2.4315 1.3073 -0.6312 C 0 0 2 0 0 0 -3.1590 0.5013 -0.7577 H 0 0 0 0 0 0 -2.2875 1.7898 0.8188 C 0 0 0 0 0 0 -0.8229 2.1577 0.8789 C 0 0 2 0 0 0 -0.6706 3.1416 0.4316 H 0 0 0 0 0 0 -0.2041 1.0659 -0.0003 C 0 0 1 0 0 0 -0.1439 0.1322 0.5627 H 0 0 0 0 0 0 -1.1576 0.9068 -1.0513 O 0 0 0 0 0 0 1.1683 1.4477 -0.5780 C 0 0 0 0 0 0 1.7853 0.3192 -1.1691 O 0 0 0 0 0 0 -0.3410 2.1391 2.2106 O 0 0 0 0 0 0 -4.5387 5.3235 -3.8938 N 0 0 0 0 0 0 -1.6860 4.8197 -4.1684 C 0 0 0 0 0 0 -0.4316 4.5021 -4.5333 C 0 0 0 0 0 0 0.4969 5.5130 -5.5771 Cl 0 0 0 0 0 0 -1.0549 2.7753 -2.4986 H 0 0 0 0 0 0 -2.5080 0.9467 1.4750 H 0 0 0 0 0 0 -2.9660 2.6079 1.0613 H 0 0 0 0 0 0 1.0812 2.2575 -1.3024 H 0 0 0 0 0 0 1.8132 1.8020 0.2277 H 0 0 0 0 0 0 2.6600 0.5507 -1.4415 H 0 0 0 0 0 0 -0.8197 2.7758 2.7217 H 0 0 0 0 0 0 -4.0652 5.7579 -4.6681 H 0 0 0 0 0 0 -5.5182 5.4967 -3.7229 H 0 0 0 0 0 0 -2.0768 5.7448 -4.5626 H 0 0 0 0 0 0 0.0783 3.6063 -4.2111 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 M END > ZINC00004775 > 8_S_15_7_10_9 > 11_R_18_13_10_12 > 13_S_15_11_16_14 > 4.39221 > 9.64495e-05 > 1 > 8_S_15_7_10_9 > 11_R_18_13_10_12 > 13_S_15_11_16_14 > 8_S_15_7_10_9 > 11_R_18_13_10_12 > 13_S_15_11_16_14 > ZINC00004775-19 $$$$ ZINC00004805 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -3.9924 -4.0893 0.0341 C 0 0 0 0 0 0 -4.2374 -2.5752 -0.0296 C 0 0 0 0 0 0 -3.1615 -1.7796 0.6965 C 0 0 0 0 0 0 -2.0639 -1.3029 0.0562 C 0 0 0 0 0 0 -1.0665 -0.5573 0.6727 N 0 0 0 0 0 0 -1.1923 -0.2578 2.0491 C 0 0 0 0 0 0 -0.3720 0.3937 2.6888 O 0 0 0 0 0 0 -2.3175 -0.7406 2.6993 N 0 0 0 0 0 0 -2.4078 -0.5255 3.6785 H 0 0 0 0 0 0 -3.3341 -1.4913 2.1230 C 0 0 0 0 0 0 -4.2770 -1.8546 2.8219 O 0 0 0 0 0 0 0.0910 -0.0676 -0.0568 C 0 0 2 0 0 0 -0.0168 -0.4597 -1.0686 H 0 0 0 0 0 0 1.4755 -0.5260 0.4532 C 0 0 0 0 0 0 2.2471 0.7040 0.9500 C 0 0 2 0 0 0 1.9900 0.9066 1.9898 H 0 0 0 0 0 0 1.8455 1.9076 0.0816 C 0 0 1 0 0 0 2.3381 1.8328 -0.8894 H 0 0 0 0 0 0 0.0718 1.7419 -0.2318 S 0 0 0 0 0 0 2.1675 3.2656 0.7308 C 0 0 0 0 0 0 3.5676 3.4262 0.8920 O 0 0 0 0 0 0 3.6399 0.4832 0.8708 O 0 0 0 0 0 0 -3.0342 -4.3574 -0.4119 H 0 0 0 0 0 0 -3.9935 -4.4443 1.0657 H 0 0 0 0 0 0 -4.7721 -4.6322 -0.5011 H 0 0 0 0 0 0 -5.2161 -2.3365 0.3904 H 0 0 0 0 0 0 -4.2758 -2.2571 -1.0718 H 0 0 0 0 0 0 -1.9718 -1.5234 -0.9971 H 0 0 0 0 0 0 1.4133 -1.2945 1.2243 H 0 0 0 0 0 0 2.0199 -0.9746 -0.3792 H 0 0 0 0 0 0 1.7889 4.0750 0.1050 H 0 0 0 0 0 0 1.6739 3.3525 1.7003 H 0 0 0 0 0 0 3.7339 4.2933 1.2359 H 0 0 0 0 0 0 4.0489 1.3391 0.9748 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 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 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 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 > ZINC00004805 > 12_S_19_5_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 2.6118 > 5.27458e-05 > 1 > 12_S_19_5_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 12_S_19_5_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > ZINC00004805-20 $$$$ 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 > ZINC00004914-21 $$$$ ZINC00004965 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.2163 0.9546 -1.0542 C 0 0 0 0 0 0 1.2163 1.8230 -0.8648 N 0 0 0 0 0 0 0.0726 1.4013 -0.2871 C 0 0 0 0 0 0 -0.0413 0.0468 0.1046 C 0 0 0 0 0 0 1.0986 -0.7570 -0.1628 C 0 0 0 0 0 0 2.2624 -0.3452 -0.7452 N 0 0 0 0 0 0 0.7649 -2.0205 0.2928 N 0 0 0 0 0 0 -0.5125 -1.8950 0.8006 C 0 0 0 0 0 0 -1.0405 -0.7021 0.7116 N 0 0 0 0 0 0 1.5877 -3.1955 0.2583 C 0 0 1 0 0 0 2.5254 -2.9083 0.7415 H 0 0 0 0 0 0 1.1139 -4.5509 0.8032 C 0 0 0 0 0 0 1.9989 -5.2198 -0.2570 C 0 0 2 0 0 0 3.0182 -5.2993 0.1278 H 0 0 0 0 0 0 1.8693 -3.9193 -1.0706 C 0 0 2 0 0 0 0.9444 -3.9523 -1.6513 H 0 0 0 0 0 0 3.0264 -3.4668 -1.9505 C 0 0 0 0 0 0 3.1908 -4.4030 -2.9974 O 0 0 0 0 0 0 1.5645 -6.5318 -0.8910 C 0 0 0 0 0 0 1.5628 -7.5329 0.1047 O 0 0 0 0 0 0 -0.9061 2.2918 -0.1091 N 0 0 0 0 0 0 3.1046 1.3611 -1.5185 H 0 0 0 0 0 0 -1.0496 -2.7214 1.2447 H 0 0 0 0 0 0 1.4052 -4.7662 1.8318 H 0 0 0 0 0 0 0.0555 -4.7549 0.6361 H 0 0 0 0 0 0 2.8255 -2.4832 -2.3767 H 0 0 0 0 0 0 3.9510 -3.3870 -1.3772 H 0 0 0 0 0 0 3.8876 -4.1009 -3.5613 H 0 0 0 0 0 0 0.5693 -6.4494 -1.3297 H 0 0 0 0 0 0 2.2475 -6.8145 -1.6937 H 0 0 0 0 0 0 1.3594 -8.3615 -0.3023 H 0 0 0 0 0 0 -1.7625 1.9804 0.3252 H 0 0 0 0 0 0 -0.7722 3.2450 -0.4037 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00004965 > 10_S_7_15_12_11 > 13_R_19_15_12_14 > 15_S_17_10_13_16 > -3.26642 > 8.56523e-05 > 1 > 10_S_7_15_12_11 > 13_R_19_15_12_14 > 15_S_17_10_13_16 > 10_S_7_15_12_11 > 13_R_19_15_12_14 > 15_S_17_10_13_16 > ZINC00004965-22 $$$$ ZINC00005043 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.0691 -3.0855 1.5235 C 0 0 0 0 0 0 -3.5606 -3.5705 2.6942 C 0 0 0 0 0 0 -2.6860 -3.5615 3.8812 C 0 0 0 0 0 0 -2.9676 -3.9562 5.0097 O 0 0 0 0 0 0 -1.4114 -3.0448 3.6748 N 0 0 0 0 0 0 -0.7924 -3.0309 4.4688 H 0 0 0 0 0 0 -0.9166 -2.5524 2.4782 C 0 0 0 0 0 0 0.2323 -2.1189 2.4222 O 0 0 0 0 0 0 -1.7882 -2.5765 1.3753 N 0 0 0 0 0 0 -1.2668 -2.0730 0.1309 C 0 0 2 0 0 0 -0.2821 -2.4675 -0.1373 H 0 0 0 0 0 0 -1.3567 -0.5447 0.0265 C 0 0 2 0 0 0 -2.1349 -0.1742 0.6956 H 0 0 0 0 0 0 -1.9667 -0.8316 -1.3446 C 0 0 1 0 0 0 -1.2052 -0.7508 -2.1236 H 0 0 0 0 0 0 -2.1867 -2.2199 -0.9798 O 0 0 0 0 0 0 -3.2748 -0.1559 -1.7353 C 0 0 0 0 0 0 -3.5333 -0.3860 -3.1050 O 0 0 0 0 0 0 -0.0961 0.3045 0.1220 C 0 0 0 0 0 0 -0.4322 1.6580 -0.1181 O 0 0 0 0 0 0 -4.9304 -4.0855 2.7420 C 0 0 0 0 0 0 -5.5860 -4.5937 3.8015 C 0 0 0 0 0 0 -7.4470 -5.2046 3.5221 Br 0 0 0 0 0 0 -3.7137 -3.0963 0.6564 H 0 0 0 0 0 0 -4.1039 -0.5172 -1.1258 H 0 0 0 0 0 0 -3.2035 0.9214 -1.5775 H 0 0 0 0 0 0 -4.3787 -0.0237 -3.3196 H 0 0 0 0 0 0 0.6543 -0.0226 -0.5992 H 0 0 0 0 0 0 0.3526 0.2190 1.1123 H 0 0 0 0 0 0 0.3506 2.1851 -0.0435 H 0 0 0 0 0 0 -5.4933 -4.0603 1.8205 H 0 0 0 0 0 0 -5.2350 -4.7210 4.8148 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 22 2 0 0 0 21 31 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 M END > ZINC00005043 > 10_S_16_9_12_11 > 12_S_10_14_19_13 > 14_R_16_17_12_15 > -14.3033 > 7.50867e-05 > 1 > 10_S_16_9_12_11 > 12_S_10_14_19_13 > 14_R_16_17_12_15 > 10_S_16_9_12_11 > 12_S_10_14_19_13 > 14_R_16_17_12_15 > ZINC00005043-23 $$$$ ZINC00005058 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.1194 3.5534 0.2530 C 0 0 0 0 0 0 1.1796 2.0448 0.0855 C 0 0 0 0 0 0 2.3471 1.3530 0.0495 C 0 0 0 0 0 0 2.4250 -0.0261 -0.1007 N 0 0 0 0 0 0 1.2264 -0.7678 -0.2200 C 0 0 0 0 0 0 1.1825 -1.9874 -0.3547 O 0 0 0 0 0 0 0.0377 -0.0551 -0.1848 N 0 0 0 0 0 0 -0.8147 -0.5836 -0.2690 H 0 0 0 0 0 0 -0.0846 1.3197 -0.0389 C 0 0 0 0 0 0 -1.2027 1.8275 -0.0239 O 0 0 0 0 0 0 3.6977 -0.7274 -0.1293 C 0 0 2 0 0 0 4.4589 0.0505 -0.0630 H 0 0 0 0 0 0 4.0077 -1.5460 -1.4025 C 0 0 0 0 0 0 4.0870 -3.0310 -1.0236 C 0 0 2 0 0 0 3.0902 -3.4718 -1.0462 H 0 0 0 0 0 0 4.6585 -3.1353 0.4000 C 0 0 1 0 0 0 5.7346 -2.9561 0.3712 H 0 0 0 0 0 0 3.9389 -1.7689 1.3416 S 0 0 0 0 0 0 4.3687 -4.4863 1.0783 C 0 0 0 0 0 0 5.0115 -5.5446 0.3861 O 0 0 0 0 0 0 4.9055 -3.7346 -1.9347 O 0 0 0 0 0 0 0.5553 3.8089 1.1510 H 0 0 0 0 0 0 2.1105 3.9986 0.3369 H 0 0 0 0 0 0 0.6142 4.0064 -0.6010 H 0 0 0 0 0 0 3.2650 1.9140 0.1470 H 0 0 0 0 0 0 3.2871 -1.3778 -2.2033 H 0 0 0 0 0 0 4.9754 -1.2266 -1.7925 H 0 0 0 0 0 0 4.7276 -4.4687 2.1083 H 0 0 0 0 0 0 3.2940 -4.6718 1.1166 H 0 0 0 0 0 0 4.8617 -6.3503 0.8617 H 0 0 0 0 0 0 5.0907 -4.5769 -1.5261 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC00005058 > 11_S_18_4_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > -7.47235 > 6.34089e-05 > 1 > 11_S_18_4_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > 11_S_18_4_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > ZINC00005058-24 $$$$ ZINC00005192 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.1983 0.9960 0.0383 C 0 0 0 0 0 0 0.0448 -0.3316 0.1077 C 0 0 0 0 0 0 1.3052 -0.8665 -0.1255 N 0 0 0 0 0 0 2.3866 -0.0032 -0.3846 C 0 0 0 0 0 0 3.5132 -0.4495 -0.5739 O 0 0 0 0 0 0 2.1262 1.3354 -0.4587 N 0 0 0 0 0 0 0.9297 1.8442 -0.2683 C 0 0 0 0 0 0 0.8012 3.1722 -0.3645 N 0 0 0 0 0 0 1.6050 -2.3504 0.0226 C 0 0 2 0 0 0 2.3253 -2.4207 0.8414 H 0 0 0 0 0 0 2.1168 -3.0015 -1.2908 C 0 0 1 0 0 0 3.1933 -3.1691 -1.2233 H 0 0 0 0 0 0 1.3263 -4.2972 -1.3593 C 0 0 2 0 0 0 1.1455 -4.6177 -2.3869 H 0 0 0 0 0 0 0.0311 -3.9633 -0.6115 C 0 0 1 0 0 0 -0.3860 -4.8505 -0.1332 H 0 0 0 0 0 0 0.4270 -3.0216 0.3845 O 0 0 0 0 0 0 -1.0492 -3.3468 -1.5196 C 0 0 0 0 0 0 -2.5519 -3.0564 -0.6039 Cl 0 0 0 0 0 0 2.0115 -5.3434 -0.6927 O 0 0 0 0 0 0 1.8490 -2.2243 -2.4476 O 0 0 0 0 0 0 -1.1982 1.3656 0.2132 H 0 0 0 0 0 0 -0.7886 -0.9700 0.3563 H 0 0 0 0 0 0 -0.0850 3.6299 -0.2248 H 0 0 0 0 0 0 1.6322 3.7054 -0.5738 H 0 0 0 0 0 0 -0.7297 -2.3978 -1.9507 H 0 0 0 0 0 0 -1.2946 -4.0157 -2.3444 H 0 0 0 0 0 0 1.4828 -6.1265 -0.7273 H 0 0 0 0 0 0 2.2168 -1.3673 -2.2572 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 M END > ZINC00005192 > 9_S_17_3_11_10 > 11_R_21_9_13_12 > 13_R_20_15_11_14 > 15_R_17_18_13_16 > -7.98449 > 7.21499e-05 > 1 > 9_S_17_3_11_10 > 11_R_21_9_13_12 > 13_R_20_15_11_14 > 15_R_17_18_13_16 > 9_S_17_3_11_10 > 11_R_21_9_13_12 > 13_R_20_15_11_14 > 15_R_17_18_13_16 > ZINC00005192-25 $$$$ 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 > ZINC00005231-26 $$$$ ZINC00005285 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.2308 3.0011 -2.2677 C 0 0 0 0 0 0 -2.8428 3.9567 -3.0016 C 0 0 0 0 0 0 -4.2911 3.9532 -2.9894 C 0 0 0 0 0 0 -4.9606 3.0588 -2.2966 N 0 0 0 0 0 0 -4.3534 2.0836 -1.5549 C 0 0 0 0 0 0 -5.0072 1.2610 -0.9220 O 0 0 0 0 0 0 -2.9442 2.0633 -1.5327 N 0 0 0 0 0 0 -2.2722 0.9680 -0.7375 C 0 0 2 0 0 0 -2.7865 0.0448 -1.0171 H 0 0 0 0 0 0 -2.3252 1.2760 0.7650 C 0 0 0 0 0 0 -0.9708 1.9050 1.0029 C 0 0 2 0 0 0 -0.9899 2.9527 0.6975 H 0 0 0 0 0 0 -0.0903 1.0861 0.0532 C 0 0 1 0 0 0 0.1100 0.1062 0.4917 H 0 0 0 0 0 0 -0.9207 0.9179 -1.0952 O 0 0 0 0 0 0 1.2181 1.7908 -0.3393 C 0 0 0 0 0 0 2.0869 0.8834 -0.9915 O 0 0 0 0 0 0 -0.5818 1.7918 2.3599 O 0 0 0 0 0 0 -4.9990 4.8565 -3.6804 N 0 0 0 0 0 0 -1.9397 5.1211 -3.9049 Cl 0 0 0 0 0 0 -1.1520 2.9886 -2.2729 H 0 0 0 0 0 0 -3.1696 1.9107 1.0350 H 0 0 0 0 0 0 -2.4166 0.3279 1.2969 H 0 0 0 0 0 0 1.0246 2.6562 -0.9734 H 0 0 0 0 0 0 1.7199 2.1524 0.5595 H 0 0 0 0 0 0 2.8972 1.3239 -1.1973 H 0 0 0 0 0 0 -1.2064 2.2525 2.9014 H 0 0 0 0 0 0 -6.0054 4.8005 -3.6454 H 0 0 0 0 0 0 -4.5300 5.5520 -4.2405 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00005285 > 8_S_15_7_10_9 > 11_R_18_13_10_12 > 13_S_15_11_16_14 > 4.04729 > 8.02375e-05 > 1 > 8_S_15_7_10_9 > 11_R_18_13_10_12 > 13_S_15_11_16_14 > 8_S_15_7_10_9 > 11_R_18_13_10_12 > 13_S_15_11_16_14 > ZINC00005285-27 $$$$ ZINC00005435 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.1027 3.2567 -0.0575 C 0 0 0 0 0 0 -0.0862 3.9149 -0.0364 C 0 0 0 0 0 0 -1.3274 3.1226 -0.0544 C 0 0 0 0 0 0 -2.4785 3.5512 -0.0464 O 0 0 0 0 0 0 -1.1472 1.7457 -0.0763 N 0 0 0 0 0 0 -1.9776 1.1767 -0.0802 H 0 0 0 0 0 0 0.0660 1.0792 -0.0894 C 0 0 0 0 0 0 0.0714 -0.1492 -0.0837 O 0 0 0 0 0 0 1.2321 1.8735 -0.0982 N 0 0 0 0 0 0 2.5045 1.1734 -0.1192 C 0 0 1 0 0 0 2.4570 0.0950 -0.2976 H 0 0 0 0 0 0 3.5892 1.7721 -1.0302 C 0 0 0 0 0 0 4.5991 1.4433 0.0831 C 0 0 2 0 0 0 4.9297 0.4087 -0.0355 H 0 0 0 0 0 0 3.4215 1.4827 1.0790 C 0 0 2 0 0 0 3.2790 2.5115 1.4134 H 0 0 0 0 0 0 3.4296 0.5384 2.2725 C 0 0 0 0 0 0 4.4174 0.9767 3.1832 O 0 0 0 0 0 0 5.7923 2.3561 0.3197 C 0 0 0 0 0 0 6.6376 2.2912 -0.8086 O 0 0 0 0 0 0 -0.1001 5.3787 0.0100 C 0 0 0 0 0 0 -1.1693 6.1954 0.0336 C 0 0 0 0 0 0 -0.8327 8.1439 0.0973 Br 0 0 0 0 0 0 2.0011 3.8535 -0.0314 H 0 0 0 0 0 0 3.7614 1.2194 -1.9546 H 0 0 0 0 0 0 3.5284 2.8408 -1.2282 H 0 0 0 0 0 0 2.4560 0.5310 2.7647 H 0 0 0 0 0 0 3.6423 -0.4861 1.9632 H 0 0 0 0 0 0 4.4382 0.3800 3.9174 H 0 0 0 0 0 0 5.4764 3.3875 0.4814 H 0 0 0 0 0 0 6.3433 2.0447 1.2087 H 0 0 0 0 0 0 7.4122 2.8054 -0.6372 H 0 0 0 0 0 0 0.8582 5.8762 0.0279 H 0 0 0 0 0 0 -2.2176 5.9359 0.0226 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 M END > ZINC00005435 > 10_S_9_15_12_11 > 13_R_19_15_12_14 > 15_S_17_10_13_16 > -13.3559 > 7.90748e-05 > 1 > 10_S_9_15_12_11 > 13_R_19_15_12_14 > 15_S_17_10_13_16 > 10_S_9_15_12_11 > 13_R_19_15_12_14 > 15_S_17_10_13_16 > ZINC00005435-28 $$$$ ZINC00006044 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.7630 -2.8549 -2.9802 C 0 0 0 0 0 0 -1.7315 -1.5149 -2.8088 C 0 0 0 0 0 0 -1.9446 -0.6183 -3.8502 N 0 0 0 0 0 0 -2.1869 -1.1286 -5.1477 C 0 0 0 0 0 0 -2.3585 -0.3844 -6.1092 O 0 0 0 0 0 0 -2.2181 -2.4873 -5.3045 N 0 0 0 0 0 0 -2.0266 -3.3290 -4.3168 C 0 0 0 0 0 0 -2.0826 -4.6347 -4.5994 N 0 0 0 0 0 0 -1.9012 0.8455 -3.6098 C 0 0 2 0 0 0 -2.5151 1.3206 -4.3779 H 0 0 0 0 0 0 -0.4836 1.4273 -3.7673 C 0 0 0 0 0 0 0.3384 1.3145 -2.4749 C 0 0 2 0 0 0 0.5932 0.2685 -2.3001 H 0 0 0 0 0 0 -0.4632 1.8638 -1.2664 C 0 0 1 0 0 0 -0.6740 2.9252 -1.4151 H 0 0 0 0 0 0 -1.6779 1.1238 -1.1788 O 0 0 0 0 0 0 -2.5526 1.3098 -2.2872 C 0 0 0 0 0 0 0.2514 1.6560 0.0840 C 0 0 0 0 0 0 -0.3086 2.4992 1.0737 O 0 0 0 0 0 0 1.5350 2.0426 -2.6825 O 0 0 0 0 0 0 -1.5946 -3.5066 -2.1354 H 0 0 0 0 0 0 -1.5293 -1.1663 -1.8106 H 0 0 0 0 0 0 -1.9543 -5.3405 -3.8924 H 0 0 0 0 0 0 -2.2695 -4.8925 -5.5578 H 0 0 0 0 0 0 -0.5779 2.4832 -4.0262 H 0 0 0 0 0 0 0.0367 0.9611 -4.6052 H 0 0 0 0 0 0 -2.8173 2.3669 -2.3490 H 0 0 0 0 0 0 -3.4847 0.7725 -2.1090 H 0 0 0 0 0 0 0.1938 0.6121 0.3950 H 0 0 0 0 0 0 1.3082 1.9095 0.0023 H 0 0 0 0 0 0 0.0273 2.2527 1.9218 H 0 0 0 0 0 0 2.0815 1.9854 -1.9146 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00006044 > 9_R_3_17_11_10 > 12_R_20_14_11_13 > 14_S_16_12_18_15 > 0.212827 > 0.000148177 > 1 > 9_R_3_17_11_10 > 12_R_20_14_11_13 > 14_S_16_12_18_15 > 9_R_3_17_11_10 > 12_R_20_14_11_13 > 14_S_16_12_18_15 > ZINC00006044-29 $$$$ ZINC00006272 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.6882 3.5001 0.9214 C 0 0 0 0 0 0 0.9326 2.2040 0.6974 N 0 0 0 0 0 0 -0.0216 1.4376 0.1304 C 0 0 0 0 0 0 -1.2615 2.0257 -0.2133 C 0 0 0 0 0 0 -1.3781 3.4087 0.0873 C 0 0 0 0 0 0 -0.4222 4.1970 0.6593 N 0 0 0 0 0 0 -2.6515 3.7630 -0.3239 N 0 0 0 0 0 0 -3.1965 2.6056 -0.8435 C 0 0 0 0 0 0 -2.4273 1.5495 -0.7976 N 0 0 0 0 0 0 -3.2552 5.0642 -0.2447 C 0 0 1 0 0 0 -2.5472 5.7428 -0.7283 H 0 0 0 0 0 0 -4.6816 5.3411 -0.7484 C 0 0 0 0 0 0 -4.7945 6.4272 0.3308 C 0 0 2 0 0 0 -3.7178 5.6419 1.1069 C 0 0 2 0 0 0 -4.2002 4.8365 1.6655 H 0 0 0 0 0 0 -2.7389 6.3803 2.0120 C 0 0 0 0 0 0 -3.4171 6.8112 3.1776 O 0 0 0 0 0 0 -6.1323 6.7277 1.0005 C 0 0 0 0 0 0 -7.1450 6.8773 0.0222 O 0 0 0 0 0 0 -4.2773 7.5635 -0.1499 F 0 0 0 0 0 0 0.2532 0.1487 -0.0832 N 0 0 0 0 0 0 1.4985 4.0557 1.3738 H 0 0 0 0 0 0 -4.1918 2.5622 -1.2635 H 0 0 0 0 0 0 -4.7540 5.7135 -1.7706 H 0 0 0 0 0 0 -5.3833 4.5253 -0.5710 H 0 0 0 0 0 0 -1.9179 5.7260 2.3055 H 0 0 0 0 0 0 -2.2976 7.2371 1.5009 H 0 0 0 0 0 0 -2.7964 7.2555 3.7372 H 0 0 0 0 0 0 -6.4163 5.9231 1.6797 H 0 0 0 0 0 0 -6.0614 7.6350 1.6023 H 0 0 0 0 0 0 -7.9122 7.2415 0.4367 H 0 0 0 0 0 0 1.1538 -0.2183 0.1768 H 0 0 0 0 0 0 -0.4567 -0.4275 -0.5109 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00006272 > 10_S_7_14_12_11 > 13_S_20_18_14_12 > 14_S_13_16_10_15 > 7.67954 > 6.3542e-05 > 1 > 10_S_7_14_12_11 > 13_S_20_18_14_12 > 14_S_13_16_10_15 > 10_S_7_14_12_11 > 13_S_20_18_14_12 > 14_S_13_16_10_15 > ZINC00006272-30 $$$$ ZINC00006512 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -1.9614 -2.9424 -0.2048 C 0 0 0 0 0 0 -0.8225 -1.9851 -0.2781 C 0 0 0 0 0 0 0.5196 -2.1231 -0.4913 C 0 0 0 0 0 0 1.0674 -0.8111 -0.4445 C 0 0 0 0 0 0 0.0230 0.0405 -0.2032 C 0 0 0 0 0 0 -1.1367 -0.6741 -0.1024 O 0 0 0 0 0 0 -0.0782 1.5385 -0.0477 C 0 0 2 0 0 0 -0.8991 1.9021 1.1989 C 0 0 0 0 0 0 -0.4883 1.7218 2.3457 O 0 0 0 0 0 0 -2.0610 2.4577 0.8526 O 0 0 0 0 0 0 -2.1576 2.7197 -0.5371 C 0 0 1 0 0 0 -2.2801 3.7882 -0.7189 H 0 0 0 0 0 0 -0.8541 2.2479 -1.1838 C 0 0 2 0 0 0 -1.2130 1.3589 -2.2003 O 0 0 0 0 0 0 -2.5495 1.6307 -2.6011 C 0 0 0 0 0 0 -3.2359 1.9210 -1.2688 C 0 0 1 0 0 0 -4.1533 2.4970 -1.3936 H 0 0 0 0 0 0 -3.5490 0.6770 -0.6606 O 0 0 0 0 0 0 -0.1076 3.3383 -1.6759 O 0 0 0 0 0 0 1.2244 2.0964 0.1005 O 0 0 0 0 0 0 -2.6718 -2.7601 -1.0113 H 0 0 0 0 0 0 -1.6127 -3.9718 -0.2868 H 0 0 0 0 0 0 -2.4918 -2.8396 0.7422 H 0 0 0 0 0 0 1.0433 -3.0526 -0.6634 H 0 0 0 0 0 0 2.0992 -0.5194 -0.5775 H 0 0 0 0 0 0 -2.9926 0.7992 -3.1506 H 0 0 0 0 0 0 -2.5615 2.5120 -3.2450 H 0 0 0 0 0 0 -2.7653 0.1378 -0.6526 H 0 0 0 0 0 0 0.7684 3.1831 -1.3246 H 0 0 0 0 0 0 1.5035 1.8241 0.9664 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00006512 > 7_R_20_8_13_5 > 11_R_10_13_16_12 > 13_S_14_19_7_11 > 16_R_18_11_15_17 > 51.691 > 0.000131087 > 1 > 7_R_20_8_13_5 > 11_R_10_13_16_12 > 13_S_14_19_7_11 > 16_R_18_11_15_17 > 7_R_20_8_13_5 > 11_R_10_13_16_12 > 13_S_14_19_7_11 > 16_R_18_11_15_17 > ZINC00006512-31 $$$$ ZINC00006532 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.3744 3.1860 -0.3807 C 0 0 0 0 0 0 -2.6291 3.6858 -0.3267 C 0 0 0 0 0 0 -3.7032 2.9316 0.1209 N 0 0 0 0 0 0 -3.5044 1.5953 0.5225 C 0 0 0 0 0 0 -4.4394 0.8995 0.9076 O 0 0 0 0 0 0 -2.2292 1.1051 0.4616 N 0 0 0 0 0 0 -1.2056 1.8162 0.0470 C 0 0 0 0 0 0 -0.0071 1.2219 0.0360 N 0 0 0 0 0 0 -5.1094 3.4819 0.1810 C 0 0 2 0 0 0 -5.5565 3.0917 1.0994 H 0 0 0 0 0 0 -5.9232 3.1472 -1.0918 C 0 0 0 0 0 0 -5.9844 4.4949 -1.7872 C 0 0 2 0 0 0 -5.0758 4.6532 -2.3706 H 0 0 0 0 0 0 -6.0055 5.4570 -0.5977 C 0 0 1 0 0 0 -6.9841 5.4318 -0.1142 H 0 0 0 0 0 0 -5.0316 4.8774 0.2637 O 0 0 0 0 0 0 -5.5962 6.8941 -0.9552 C 0 0 0 0 0 0 -5.9303 7.7687 0.1061 O 0 0 0 0 0 0 -7.1238 4.6004 -2.6248 O 0 0 0 0 0 0 -5.3388 2.2230 -1.8575 F 0 0 0 0 0 0 -7.1466 2.7520 -0.7267 F 0 0 0 0 0 0 -0.5642 3.8088 -0.7300 H 0 0 0 0 0 0 -2.7772 4.7071 -0.6430 H 0 0 0 0 0 0 0.0334 0.2627 0.3479 H 0 0 0 0 0 0 0.8245 1.7055 -0.2608 H 0 0 0 0 0 0 -4.5309 6.9541 -1.1811 H 0 0 0 0 0 0 -6.1364 7.2208 -1.8454 H 0 0 0 0 0 0 -5.6518 8.6453 -0.1131 H 0 0 0 0 0 0 -7.8194 4.0978 -2.2227 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00006532 > 9_S_16_3_11_10 > 12_S_19_11_14_13 > 14_S_16_12_17_15 > 7.71802 > 5.84836e-05 > 1 > 9_S_16_3_11_10 > 12_S_19_11_14_13 > 14_S_16_12_17_15 > 9_S_16_3_11_10 > 12_S_19_11_14_13 > 14_S_16_12_17_15 > ZINC00006532-32 $$$$ ZINC00006866 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.2817 2.6158 -2.2967 C 0 0 0 0 0 0 -0.7997 1.8519 -1.3194 C 0 0 0 0 0 0 0.0082 1.0911 -0.2871 C 0 0 2 0 0 0 -0.0966 0.0247 -0.4907 H 0 0 0 0 0 0 -0.6172 1.4264 1.0780 C 0 0 1 0 0 0 -0.2969 2.4259 1.3787 H 0 0 0 0 0 0 -2.4102 1.5319 0.8153 S 0 0 0 0 0 0 -2.2766 1.7936 -0.9841 C 0 0 2 0 0 0 -2.7546 2.7558 -1.1816 H 0 0 0 0 0 0 -2.9723 0.7662 -1.7414 N 0 0 0 0 0 0 -3.0278 -0.5702 -1.3591 C 0 0 0 0 0 0 -3.6518 -1.5320 -2.0802 C 0 0 0 0 0 0 -4.3078 -1.1836 -3.3395 C 0 0 0 0 0 0 -4.9108 -1.9577 -4.0786 O 0 0 0 0 0 0 -4.2082 0.1566 -3.6972 N 0 0 0 0 0 0 -4.6362 0.4298 -4.5669 H 0 0 0 0 0 0 -3.5644 1.1471 -2.9695 C 0 0 0 0 0 0 -3.5321 2.2893 -3.4193 O 0 0 0 0 0 0 -3.6666 -3.1684 -1.5265 Cl 0 0 0 0 0 0 -0.2723 0.4168 2.1873 C 0 0 0 0 0 0 1.1244 0.4032 2.4286 O 0 0 0 0 0 0 1.3812 1.4296 -0.3034 O 0 0 0 0 0 0 0.7858 2.6787 -2.4503 H 0 0 0 0 0 0 -0.9188 3.1868 -2.9559 H 0 0 0 0 0 0 -2.5494 -0.8853 -0.4452 H 0 0 0 0 0 0 -0.7880 0.6894 3.1093 H 0 0 0 0 0 0 -0.6067 -0.5856 1.9159 H 0 0 0 0 0 0 1.2978 -0.1345 3.1899 H 0 0 0 0 0 0 1.7307 1.1666 0.5446 H 0 0 0 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 20 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 27 1 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 M END > ZINC00006866 > 3_R_22_5_2_4 > 5_S_7_3_20_6 > 8_S_7_10_2_9 > -3.9834 > 7.69338e-05 > 1 > 3_R_22_5_2_4 > 5_S_7_3_20_6 > 8_S_7_10_2_9 > 3_R_22_5_2_4 > 5_S_7_3_20_6 > 8_S_7_10_2_9 > ZINC00006866-33 $$$$ ZINC00006871 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.4768 2.3058 -0.4829 C 0 0 0 0 0 0 2.2299 1.5024 -0.1597 C 0 0 0 0 0 0 0.9780 2.0194 -0.2496 C 0 0 0 0 0 0 -0.1684 1.2991 0.0500 N 0 0 0 0 0 0 -0.0567 -0.0452 0.4522 C 0 0 0 0 0 0 -1.0301 -0.7510 0.6997 O 0 0 0 0 0 0 1.2224 -0.5686 0.5439 N 0 0 0 0 0 0 1.3091 -1.5303 0.8290 H 0 0 0 0 0 0 2.4017 0.1125 0.2671 C 0 0 0 0 0 0 3.4776 -0.4693 0.3874 O 0 0 0 0 0 0 -1.5174 1.8424 -0.0687 C 0 0 2 0 0 0 -2.1974 1.3930 0.6604 H 0 0 0 0 0 0 -2.1004 1.7084 -1.4475 C 0 0 0 0 0 0 -2.5228 2.8889 -1.8714 C 0 0 0 0 0 0 -2.2613 3.9205 -0.8131 C 0 0 1 0 0 0 -3.2205 4.2400 -0.4021 H 0 0 0 0 0 0 -1.4943 3.2273 0.1869 O 0 0 0 0 0 0 -1.4568 5.1165 -1.3469 C 0 0 0 0 0 0 -1.5280 6.1813 -0.4224 O 0 0 0 0 0 0 -2.2105 0.4815 -2.1629 C 0 0 0 0 0 0 -2.3372 -0.4736 -2.8044 N 0 0 0 0 0 0 4.0308 1.8292 -1.2924 H 0 0 0 0 0 0 3.2407 3.3258 -0.7842 H 0 0 0 0 0 0 4.1286 2.3515 0.3905 H 0 0 0 0 0 0 0.8721 3.0466 -0.5632 H 0 0 0 0 0 0 -3.0065 3.0998 -2.8135 H 0 0 0 0 0 0 -0.4183 4.8425 -1.5349 H 0 0 0 0 0 0 -1.8761 5.4652 -2.2919 H 0 0 0 0 0 0 -0.9444 6.8728 -0.6963 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 21 3 0 0 0 M END > ZINC00006871 > 11_S_17_4_13_12 > 15_R_17_18_14_16 > -28.1139 > 0.00010167 > 1 > 11_S_17_4_13_12 > 15_R_17_18_14_16 > 11_S_17_4_13_12 > 15_R_17_18_14_16 > ZINC00006871-34 $$$$ ZINC00007233 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.0360 3.4546 -2.5534 C 0 0 0 0 0 0 -0.3481 2.8807 -1.5412 C 0 0 0 0 0 0 -0.6710 1.6255 -1.0385 N 0 0 0 0 0 0 -1.7858 0.9402 -1.5664 C 0 0 0 0 0 0 -2.1432 -0.1418 -1.1067 O 0 0 0 0 0 0 -2.4690 1.5300 -2.5949 N 0 0 0 0 0 0 -2.1471 2.7035 -3.0878 C 0 0 0 0 0 0 -2.8917 3.1748 -4.0934 N 0 0 0 0 0 0 0.0799 1.0231 0.0843 C 0 0 2 0 0 0 0.1331 -0.0612 -0.0390 H 0 0 0 0 0 0 -0.5651 1.3150 1.4495 C 0 0 1 0 0 0 -1.4375 0.6828 1.6214 H 0 0 0 0 0 0 0.5249 1.1313 2.5177 C 0 0 2 0 0 0 0.2327 1.5943 3.4615 H 0 0 0 0 0 0 1.8311 1.7535 1.9740 C 0 0 1 0 0 0 2.6957 1.2277 2.3822 H 0 0 0 0 0 0 1.8288 1.5351 0.1695 S 0 0 0 0 0 0 1.9817 3.2514 2.3075 C 0 0 0 0 0 0 2.1266 3.4593 3.6998 O 0 0 0 0 0 0 0.7107 -0.2558 2.7627 O 0 0 0 0 0 0 -1.0036 2.5763 1.5035 F 0 0 0 0 0 0 -0.7412 4.4285 -2.9154 H 0 0 0 0 0 0 0.4703 3.4486 -1.1284 H 0 0 0 0 0 0 -3.6540 2.5968 -4.4165 H 0 0 0 0 0 0 -2.7019 4.0648 -4.5254 H 0 0 0 0 0 0 2.8676 3.6478 1.8096 H 0 0 0 0 0 0 1.1307 3.8252 1.9397 H 0 0 0 0 0 0 2.2989 4.3761 3.8582 H 0 0 0 0 0 0 -0.0148 -0.5789 3.2760 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 M END > ZINC00007233 > 9_S_17_3_11_10 > 11_R_21_9_13_12 > 13_R_20_15_11_14 > 15_S_17_13_18_16 > 4.95523 > 6.17811e-05 > 1 > 9_S_17_3_11_10 > 11_R_21_9_13_12 > 13_R_20_15_11_14 > 15_S_17_13_18_16 > 9_S_17_3_11_10 > 11_R_21_9_13_12 > 13_R_20_15_11_14 > 15_S_17_13_18_16 > ZINC00007233-35 $$$$ ZINC00008065 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.2080 1.7969 -0.9761 C 0 0 0 0 0 0 0.0181 1.1232 -0.3884 C 0 0 0 0 0 0 0.1792 -0.2168 -0.3578 C 0 0 0 0 0 0 1.3110 -0.7905 0.1930 N 0 0 0 0 0 0 2.3506 0.0032 0.7279 C 0 0 0 0 0 0 3.3989 -0.4417 1.1931 O 0 0 0 0 0 0 2.1366 1.5051 0.6854 C 0 0 0 0 0 0 1.0528 2.0506 0.1625 N 0 3 0 0 0 0 0.8629 3.2863 0.0909 O 0 5 0 0 0 0 1.4760 -2.2900 0.2157 C 0 0 2 0 0 0 2.0713 -2.5293 1.1008 H 0 0 0 0 0 0 2.1012 -2.7911 -1.0927 C 0 0 0 0 0 0 0.9305 -3.4800 -1.7691 C 0 0 2 0 0 0 0.3493 -2.7559 -2.3428 H 0 0 0 0 0 0 0.1176 -3.9776 -0.5684 C 0 0 1 0 0 0 0.6045 -4.8479 -0.1226 H 0 0 0 0 0 0 0.2106 -2.8712 0.3235 O 0 0 0 0 0 0 -1.3566 -4.2720 -0.8904 C 0 0 0 0 0 0 -1.9626 -4.9680 0.1831 O 0 0 0 0 0 0 1.3775 -4.5261 -2.6086 O 0 0 0 0 0 0 -1.6867 2.4149 -0.2158 H 0 0 0 0 0 0 -0.9107 2.4536 -1.7943 H 0 0 0 0 0 0 -1.9337 1.0754 -1.3490 H 0 0 0 0 0 0 -0.5956 -0.8501 -0.7620 H 0 0 0 0 0 0 2.8762 2.1791 1.0846 H 0 0 0 0 0 0 2.5407 -1.9847 -1.6809 H 0 0 0 0 0 0 2.8851 -3.5054 -0.8351 H 0 0 0 0 0 0 -1.9017 -3.3523 -1.1049 H 0 0 0 0 0 0 -1.4173 -4.9020 -1.7791 H 0 0 0 0 0 0 -2.8646 -5.1472 -0.0343 H 0 0 0 0 0 0 1.8910 -4.1651 -3.3163 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M CHG 2 8 1 9 -1 M END > ZINC00008065 > 10_S_17_4_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > 17.2816 > 0.000128703 > 1 > 10_S_17_4_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > 10_S_17_4_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > ZINC00008065-36 $$$$ ZINC00008340 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -4.8098 2.3875 -2.4571 C 0 0 0 0 0 0 -5.3941 1.4186 -3.1716 N 0 0 0 0 0 0 -4.7526 0.2454 -3.3502 C 0 0 0 0 0 0 -3.4737 0.0674 -2.7721 C 0 0 0 0 0 0 -2.9843 1.1799 -2.0381 C 0 0 0 0 0 0 -3.6198 2.3712 -1.8479 N 0 0 0 0 0 0 -1.7516 0.7806 -1.5550 N 0 0 0 0 0 0 -1.5636 -0.4932 -2.0512 C 0 0 0 0 0 0 -2.5546 -0.9736 -2.7559 N 0 0 0 0 0 0 -0.8137 1.5742 -0.7775 C 0 0 2 0 0 0 -0.2379 2.2712 -1.3837 H 0 0 0 0 0 0 -0.1752 0.8517 0.3839 C 0 0 0 0 0 0 -1.2211 1.9178 0.6523 C 0 0 0 0 0 0 -2.5718 1.4924 1.2380 C 0 0 0 0 0 0 -2.4863 1.2948 2.6407 O 0 0 0 0 0 0 -0.7837 3.2747 1.1915 C 0 0 0 0 0 0 -0.3576 3.1287 2.5278 O 0 0 0 0 0 0 -5.3608 -0.6996 -4.0708 N 0 0 0 0 0 0 -5.3774 3.3035 -2.3602 H 0 0 0 0 0 0 -0.6619 -1.0620 -1.8675 H 0 0 0 0 0 0 -0.4616 -0.1765 0.5950 H 0 0 0 0 0 0 0.8536 1.1022 0.6357 H 0 0 0 0 0 0 -3.3246 2.2488 1.0106 H 0 0 0 0 0 0 -2.9069 0.5591 0.7850 H 0 0 0 0 0 0 -3.3275 0.9913 2.9544 H 0 0 0 0 0 0 0.0354 3.6808 0.5971 H 0 0 0 0 0 0 -1.6125 3.9817 1.1349 H 0 0 0 0 0 0 -0.9794 2.5233 2.9308 H 0 0 0 0 0 0 -4.8817 -1.5764 -4.2151 H 0 0 0 0 0 0 -6.2676 -0.5162 -4.4682 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00008340 > 10_R_7_13_12_11 > 14.6231 > 9.94146e-05 > 1 > 10_R_7_13_12_11 > 10_R_7_13_12_11 > ZINC00008340-37 $$$$ ZINC00008846 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -6.1326 5.8015 -0.9357 C 0 0 0 0 0 0 -5.4551 5.0258 -0.2787 C 0 0 0 0 0 0 -4.6065 4.0824 0.4943 C 0 0 2 0 0 0 -3.7678 4.7537 1.6090 C 0 0 1 0 0 0 -3.3378 3.9829 2.2512 H 0 0 0 0 0 0 -2.6400 5.4099 0.8399 C 0 0 0 0 0 0 -2.4280 4.4111 -0.3068 C 0 0 2 0 0 0 -2.2367 4.8869 -1.2723 H 0 0 0 0 0 0 -3.5714 3.6031 -0.3679 O 0 0 0 0 0 0 -1.2311 3.5312 -0.0408 N 0 0 0 0 0 0 -1.3545 2.2037 0.3520 C 0 0 0 0 0 0 -0.2719 1.4235 0.5531 C 0 0 0 0 0 0 1.0268 2.0224 0.3397 C 0 0 0 0 0 0 1.1359 3.2783 -0.0368 N 0 0 0 0 0 0 0.0501 4.0843 -0.2507 C 0 0 0 0 0 0 0.1816 5.2516 -0.6023 O 0 0 0 0 0 0 2.1457 1.3089 0.5225 N 0 0 0 0 0 0 -0.3828 0.1403 0.9414 F 0 0 0 0 0 0 -4.4644 5.6831 2.4261 O 0 0 0 0 0 0 -5.3876 2.8621 1.0410 C 0 0 0 0 0 0 -6.1425 2.1905 0.0430 O 0 0 0 0 0 0 -6.7338 6.4691 -1.5098 H 0 0 0 0 0 0 -1.7352 5.5734 1.4257 H 0 0 0 0 0 0 -2.9520 6.3616 0.4076 H 0 0 0 0 0 0 -2.3235 1.7553 0.5070 H 0 0 0 0 0 0 2.0635 0.3406 0.7978 H 0 0 0 0 0 0 3.0387 1.7435 0.3530 H 0 0 0 0 0 0 -3.8558 6.0862 3.0279 H 0 0 0 0 0 0 -4.7060 2.1496 1.5061 H 0 0 0 0 0 0 -6.0732 3.1954 1.8220 H 0 0 0 0 0 0 -6.6414 1.4972 0.4462 H 0 0 0 0 0 0 1 2 3 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC00008846 > 3_S_9_4_20_2 > 4_R_19_3_6_5 > 7_S_9_10_6_8 > 17.4324 > 8.49981e-05 > 1 > 3_S_9_4_20_2 > 4_R_19_3_6_5 > 7_S_9_10_6_8 > 3_S_9_4_20_2 > 4_R_19_3_6_5 > 7_S_9_10_6_8 > ZINC00008846-38 $$$$ ZINC00010139 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.0530 3.6208 0.0775 C 0 0 0 0 0 0 1.1040 2.2685 0.0363 C 0 0 0 0 0 0 -0.0295 1.4649 -0.0045 N 0 0 0 0 0 0 -1.3040 2.0803 -0.0106 C 0 0 0 0 0 0 -2.3609 1.4561 -0.0491 O 0 0 0 0 0 0 -1.3382 3.4667 0.0328 N 0 0 0 0 0 0 -2.2443 3.9058 0.0286 H 0 0 0 0 0 0 -0.2316 4.3072 0.0786 C 0 0 0 0 0 0 -0.3908 5.5234 0.1170 O 0 0 0 0 0 0 0.0551 0.0145 -0.0663 C 0 0 1 0 0 0 1.1253 -0.2005 -0.0927 H 0 0 0 0 0 0 -0.5168 -0.7266 1.1647 C 0 0 0 0 0 0 -1.2229 -1.9770 0.6165 C 0 0 2 0 0 0 -0.4682 -2.7552 0.4886 H 0 0 0 0 0 0 -1.7065 -1.5395 -0.7737 C 0 0 1 0 0 0 -2.6413 -0.9854 -0.6830 H 0 0 0 0 0 0 -0.6014 -0.6246 -1.3166 C 0 0 2 0 0 0 -0.9936 0.0963 -2.0357 H 0 0 0 0 0 0 0.3516 -1.4424 -1.9667 O 0 0 0 0 0 0 -1.9459 -2.5507 -1.6143 F 0 0 0 0 0 0 -2.3312 -2.4876 1.5541 C 0 0 0 0 0 0 -2.7988 -3.7489 1.1265 O 0 0 0 0 0 0 1.9635 4.2016 0.1083 H 0 0 0 0 0 0 2.0826 1.8101 0.0345 H 0 0 0 0 0 0 0.2651 -0.9907 1.8774 H 0 0 0 0 0 0 -1.2334 -0.1082 1.7050 H 0 0 0 0 0 0 -0.1311 -2.1858 -2.3085 H 0 0 0 0 0 0 -1.9441 -2.5920 2.5687 H 0 0 0 0 0 0 -3.1613 -1.7807 1.5977 H 0 0 0 0 0 0 -3.4940 -4.0363 1.6998 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 27 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 M END > ZINC00010139 > 10_S_3_17_12_11 > 13_S_15_21_12_14 > 15_S_20_17_13_16 > 17_R_19_15_10_18 > -11.6889 > 0.000101795 > 1 > 10_S_3_17_12_11 > 13_S_15_21_12_14 > 15_S_20_17_13_16 > 17_R_19_15_10_18 > 10_S_3_17_12_11 > 13_S_15_21_12_14 > 15_S_20_17_13_16 > 17_R_19_15_10_18 > ZINC00010139-39 $$$$ ZINC00010140 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.7642 -0.6044 0.0668 C 0 0 0 0 0 0 2.4042 0.0703 0.0150 C 0 0 0 0 0 0 1.2374 -0.6234 0.0031 C 0 0 0 0 0 0 -0.0159 -0.0256 -0.0458 N 0 0 0 0 0 0 -0.0984 1.3845 -0.0936 C 0 0 0 0 0 0 -1.1578 2.0041 -0.1427 O 0 0 0 0 0 0 1.0953 2.0873 -0.0800 N 0 0 0 0 0 0 1.0395 3.0917 -0.1137 H 0 0 0 0 0 0 2.3665 1.5319 -0.0268 C 0 0 0 0 0 0 3.3465 2.2720 -0.0177 O 0 0 0 0 0 0 -1.2433 -0.8057 -0.0746 C 0 0 1 0 0 0 -0.9131 -1.8463 -0.0714 H 0 0 0 0 0 0 -2.1599 -0.6279 1.1584 C 0 0 0 0 0 0 -3.5998 -0.6325 0.6207 C 0 0 2 0 0 0 -3.9161 -1.6730 0.5276 H 0 0 0 0 0 0 -3.4619 -0.0410 -0.7897 C 0 0 1 0 0 0 -3.4299 1.0475 -0.7331 H 0 0 0 0 0 0 -2.1300 -0.5809 -1.3259 C 0 0 2 0 0 0 -1.6949 0.0886 -2.0696 H 0 0 0 0 0 0 -2.3888 -1.8305 -1.9354 O 0 0 0 0 0 0 -4.4688 -0.3477 -1.6136 F 0 0 0 0 0 0 -4.5762 0.1190 1.5427 C 0 0 0 0 0 0 -5.9096 -0.0963 1.1327 O 0 0 0 0 0 0 4.3529 -0.3300 -0.8095 H 0 0 0 0 0 0 4.3109 -0.2815 0.9537 H 0 0 0 0 0 0 3.6836 -1.6909 0.0942 H 0 0 0 0 0 0 1.2951 -1.7020 0.0317 H 0 0 0 0 0 0 -2.0066 -1.4183 1.8937 H 0 0 0 0 0 0 -1.9622 0.3141 1.6697 H 0 0 0 0 0 0 -3.2755 -1.7784 -2.2723 H 0 0 0 0 0 0 -4.4716 -0.2378 2.5684 H 0 0 0 0 0 0 -4.3597 1.1885 1.5508 H 0 0 0 0 0 0 -6.4929 0.3920 1.6947 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 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 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 M END > ZINC00010140 > 11_S_4_18_13_12 > 14_S_16_22_13_15 > 16_S_21_18_14_17 > 18_R_20_16_11_19 > -16.8676 > 7.10361e-05 > 1 > 11_S_4_18_13_12 > 14_S_16_22_13_15 > 16_S_21_18_14_17 > 18_R_20_16_11_19 > 11_S_4_18_13_12 > 14_S_16_22_13_15 > 16_S_21_18_14_17 > 18_R_20_16_11_19 > ZINC00010140-40 $$$$ ZINC00010141 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.4985 4.9249 3.1813 C 0 0 0 0 0 0 0.3529 4.4185 1.9368 C 0 0 0 0 0 0 1.3050 3.5988 1.3448 N 0 0 0 0 0 0 2.4730 3.2719 2.0720 C 0 0 0 0 0 0 3.3406 2.5450 1.5959 O 0 0 0 0 0 0 2.6084 3.7930 3.3291 N 0 0 0 0 0 0 1.7078 4.5698 3.8846 C 0 0 0 0 0 0 1.9549 5.0146 5.1211 N 0 0 0 0 0 0 1.0297 3.0826 -0.0141 C 0 0 1 0 0 0 0.0564 3.4474 -0.3487 H 0 0 0 0 0 0 2.0527 3.5497 -1.0756 C 0 0 0 0 0 0 2.3498 2.3266 -1.9565 C 0 0 2 0 0 0 1.5716 2.2691 -2.7196 H 0 0 0 0 0 0 2.1777 1.1438 -0.9947 C 0 0 1 0 0 0 3.0846 1.0114 -0.4031 H 0 0 0 0 0 0 1.0108 1.5349 -0.0808 C 0 0 2 0 0 0 1.0889 1.0474 0.8925 H 0 0 0 0 0 0 -0.1877 1.1139 -0.7040 O 0 0 0 0 0 0 1.9417 -0.0244 -1.6008 F 0 0 0 0 0 0 3.7298 2.4079 -2.6321 C 0 0 0 0 0 0 3.8585 1.4064 -3.6191 O 0 0 0 0 0 0 -0.2726 5.5581 3.5951 H 0 0 0 0 0 0 -0.5495 4.6743 1.4012 H 0 0 0 0 0 0 2.8185 4.7233 5.5558 H 0 0 0 0 0 0 1.3056 5.6063 5.6143 H 0 0 0 0 0 0 2.9755 3.8946 -0.6088 H 0 0 0 0 0 0 1.6728 4.3839 -1.6660 H 0 0 0 0 0 0 0.0414 0.3407 -1.2062 H 0 0 0 0 0 0 3.8554 3.3790 -3.1129 H 0 0 0 0 0 0 4.5292 2.3091 -1.8955 H 0 0 0 0 0 0 4.7372 1.4251 -3.9682 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC00010141 > 9_S_3_16_11_10 > 12_S_14_20_11_13 > 14_S_19_16_12_15 > 16_R_18_14_9_17 > -10.1415 > 0.000142384 > 1 > 9_S_3_16_11_10 > 12_S_14_20_11_13 > 14_S_19_16_12_15 > 16_R_18_14_9_17 > 9_S_3_16_11_10 > 12_S_14_20_11_13 > 14_S_19_16_12_15 > 16_R_18_14_9_17 > ZINC00010141-41 $$$$ ZINC00010144 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.1211 -0.6708 -0.0823 C 0 0 0 0 0 0 2.2770 0.0338 -0.0697 C 0 0 0 0 0 0 2.3211 1.4212 -0.0053 N 0 0 0 0 0 0 1.1051 2.1432 0.0591 C 0 0 0 0 0 0 1.0427 3.3684 0.1240 O 0 0 0 0 0 0 -0.0700 1.4054 0.0438 N 0 0 0 0 0 0 -0.9355 1.9179 0.0893 H 0 0 0 0 0 0 -0.1603 0.0196 -0.0247 C 0 0 0 0 0 0 -1.2625 -0.5199 -0.0333 O 0 0 0 0 0 0 3.5789 2.1506 0.0268 C 0 0 1 0 0 0 4.3569 1.3851 -0.0027 H 0 0 0 0 0 0 3.8213 3.0677 -1.1946 C 0 0 0 0 0 0 4.5424 4.3083 -0.6526 C 0 0 2 0 0 0 4.0367 4.4425 0.7893 C 0 0 0 0 0 0 3.7890 3.0157 1.2974 C 0 0 2 0 0 0 2.9385 2.9969 1.9805 H 0 0 0 0 0 0 4.9169 2.5458 2.0111 O 0 0 0 0 0 0 4.3302 5.5667 -1.5164 C 0 0 0 0 0 0 4.8541 6.7162 -0.8761 O 0 0 0 0 0 0 5.8466 4.0241 -0.6336 F 0 0 0 0 0 0 1.1393 -1.7498 -0.1335 H 0 0 0 0 0 0 3.2003 -0.5261 -0.1108 H 0 0 0 0 0 0 4.4027 2.5689 -1.9705 H 0 0 0 0 0 0 2.8838 3.3689 -1.6600 H 0 0 0 0 0 0 3.0885 4.9812 0.7787 H 0 0 0 0 0 0 4.7169 5.0210 1.4150 H 0 0 0 0 0 0 5.1483 3.1843 2.6690 H 0 0 0 0 0 0 4.8058 5.4393 -2.4899 H 0 0 0 0 0 0 3.2666 5.7303 -1.6966 H 0 0 0 0 0 0 4.8263 7.4430 -1.4794 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00010144 > 10_S_3_15_12_11 > 13_S_20_18_14_12 > 15_S_17_10_14_16 > -12.7241 > 7.64832e-05 > 1 > 10_S_3_15_12_11 > 13_S_20_18_14_12 > 15_S_17_10_14_16 > 10_S_3_15_12_11 > 13_S_20_18_14_12 > 15_S_17_10_14_16 > ZINC00010144-42 $$$$ ZINC00010145 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 7.2928 0.6256 0.5761 C 0 0 0 0 0 0 5.8850 0.8512 1.1002 C 0 0 0 0 0 0 4.7781 0.6906 0.3310 C 0 0 0 0 0 0 3.4833 0.8934 0.7907 N 0 0 0 0 0 0 3.2886 1.2991 2.1310 C 0 0 0 0 0 0 2.1842 1.5089 2.6270 O 0 0 0 0 0 0 4.4218 1.4598 2.9115 N 0 0 0 0 0 0 4.2860 1.7481 3.8661 H 0 0 0 0 0 0 5.7317 1.2627 2.4955 C 0 0 0 0 0 0 6.6490 1.4385 3.2930 O 0 0 0 0 0 0 2.3240 0.7287 -0.0725 C 0 0 1 0 0 0 2.7264 0.4468 -1.0474 H 0 0 0 0 0 0 1.3651 -0.4090 0.3493 C 0 0 0 0 0 0 -0.0496 0.0948 0.0371 C 0 0 2 0 0 0 0.0469 1.6183 0.1874 C 0 0 0 0 0 0 1.4656 2.0090 -0.2486 C 0 0 2 0 0 0 1.8251 2.8559 0.3378 H 0 0 0 0 0 0 1.4698 2.4019 -1.6082 O 0 0 0 0 0 0 -1.1387 -0.5583 0.9100 C 0 0 0 0 0 0 -2.3918 0.0724 0.7152 O 0 0 0 0 0 0 -0.2969 -0.2035 -1.2403 F 0 0 0 0 0 0 7.8788 1.5410 0.6681 H 0 0 0 0 0 0 7.7902 -0.1521 1.1569 H 0 0 0 0 0 0 7.2981 0.3236 -0.4710 H 0 0 0 0 0 0 4.9192 0.3896 -0.6971 H 0 0 0 0 0 0 1.4458 -0.6249 1.4137 H 0 0 0 0 0 0 1.5858 -1.3420 -0.1702 H 0 0 0 0 0 0 -0.7406 2.1393 -0.3576 H 0 0 0 0 0 0 -0.0803 1.8748 1.2398 H 0 0 0 0 0 0 0.8052 3.0621 -1.7358 H 0 0 0 0 0 0 -1.2216 -1.6205 0.6757 H 0 0 0 0 0 0 -0.8773 -0.4810 1.9664 H 0 0 0 0 0 0 -3.0586 -0.4254 1.1627 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00010145 > 11_S_4_16_13_12 > 14_S_21_19_15_13 > 16_S_18_11_15_17 > -17.8726 > 7.4885e-05 > 1 > 11_S_4_16_13_12 > 14_S_21_19_15_13 > 16_S_18_11_15_17 > 11_S_4_16_13_12 > 14_S_21_19_15_13 > 16_S_18_11_15_17 > ZINC00010145-43 $$$$ ZINC00010146 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.0693 -0.6646 -0.1136 C 0 0 0 0 0 0 1.0826 -2.0154 -0.1453 C 0 0 0 0 0 0 -0.0471 -2.7849 0.1005 N 0 0 0 0 0 0 -1.2694 -2.1300 0.3758 C 0 0 0 0 0 0 -2.3033 -2.7590 0.5777 O 0 0 0 0 0 0 -1.2690 -0.7627 0.4102 N 0 0 0 0 0 0 -0.1962 -0.0400 0.1868 C 0 0 0 0 0 0 -0.3243 1.2897 0.2459 N 0 0 0 0 0 0 0.0981 -4.2541 -0.0021 C 0 0 1 0 0 0 1.1464 -4.5273 -0.1395 H 0 0 0 0 0 0 -0.3628 -5.0339 1.2548 C 0 0 0 0 0 0 -1.2567 -6.1941 0.7700 C 0 0 2 0 0 0 -0.9785 -6.2900 -0.7363 C 0 0 0 0 0 0 -0.6903 -4.8553 -1.1801 C 0 0 2 0 0 0 -1.6325 -4.3337 -1.3540 H 0 0 0 0 0 0 0.0895 -4.8543 -2.3609 O 0 0 0 0 0 0 -2.7517 -5.9850 1.1013 C 0 0 0 0 0 0 -3.5450 -7.0450 0.5961 O 0 0 0 0 0 0 -0.8613 -7.3110 1.3856 F 0 0 0 0 0 0 1.9784 -0.1157 -0.3105 H 0 0 0 0 0 0 2.0221 -2.4951 -0.3773 H 0 0 0 0 0 0 0.4533 1.9073 0.0762 H 0 0 0 0 0 0 -1.2398 1.6596 0.4572 H 0 0 0 0 0 0 0.5118 -5.4250 1.7761 H 0 0 0 0 0 0 -0.8858 -4.4136 1.9824 H 0 0 0 0 0 0 -0.0913 -6.9066 -0.8880 H 0 0 0 0 0 0 -1.7904 -6.7538 -1.2967 H 0 0 0 0 0 0 -0.4404 -5.1937 -3.0673 H 0 0 0 0 0 0 -2.8926 -5.9120 2.1805 H 0 0 0 0 0 0 -3.1248 -5.0597 0.6678 H 0 0 0 0 0 0 -4.4373 -6.9097 0.8765 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC00010146 > 9_S_3_14_11_10 > 12_S_19_17_13_11 > 14_S_16_9_13_15 > -10.8737 > 0.000138384 > 1 > 9_S_3_14_11_10 > 12_S_19_17_13_11 > 14_S_16_9_13_15 > 9_S_3_14_11_10 > 12_S_19_17_13_11 > 14_S_16_9_13_15 > ZINC00010146-44 $$$$ ZINC00010588 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.4227 0.4443 -1.9384 C 0 0 0 0 0 0 -2.6171 -0.6088 -2.6902 N 0 0 0 0 0 0 -1.4190 -0.7415 -3.3804 C 0 0 0 0 0 0 -0.9358 -1.6454 -4.3573 C 0 0 0 0 0 0 0.3169 -1.4787 -4.8370 N 0 0 0 0 0 0 1.0552 -0.4661 -4.3786 C 0 0 0 0 0 0 0.7530 0.4587 -3.4696 N 0 0 0 0 0 0 -0.5112 0.2783 -2.9895 C 0 0 0 0 0 0 -1.1747 1.0228 -2.0393 N 0 0 0 0 0 0 -0.6130 2.2092 -1.3300 C 0 0 2 0 0 0 -0.0793 2.7697 -2.1006 H 0 0 0 0 0 0 0.2598 1.7677 -0.1397 C 0 0 0 0 0 0 -0.7366 1.7856 0.9953 C 0 0 0 0 0 0 -1.5781 3.0028 0.6267 C 0 0 1 0 0 0 -1.0180 3.9069 0.8737 H 0 0 0 0 0 0 -1.7061 2.9016 -0.7912 O 0 0 0 0 0 0 -2.9642 3.0172 1.2887 C 0 0 0 0 0 0 -3.4952 4.3249 1.2423 O 0 0 0 0 0 0 0.8041 0.5612 -0.3096 F 0 0 0 0 0 0 1.2176 2.6740 0.0630 F 0 0 0 0 0 0 2.3022 -0.3630 -4.9137 N 0 0 0 0 0 0 -1.6710 -2.6601 -4.8285 N 0 0 0 0 0 0 -3.1926 0.8333 -1.2867 H 0 0 0 0 0 0 -1.3438 0.8797 0.9742 H 0 0 0 0 0 0 -0.2676 1.8652 1.9759 H 0 0 0 0 0 0 -3.6394 2.3111 0.8039 H 0 0 0 0 0 0 -2.8855 2.7258 2.3372 H 0 0 0 0 0 0 -4.3945 4.3095 1.5345 H 0 0 0 0 0 0 2.6510 -1.1393 -5.4524 H 0 0 0 0 0 0 2.9596 0.2524 -4.4623 H 0 0 0 0 0 0 -2.6099 -2.7729 -4.4754 H 0 0 0 0 0 0 -1.2893 -3.2667 -5.5357 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC00010588 > 10_S_16_9_12_11 > 14_R_16_17_13_15 > -13.8329 > 0.000126202 > 1 > 10_S_16_9_12_11 > 14_R_16_17_13_15 > 10_S_16_9_12_11 > 14_R_16_17_13_15 > ZINC00010588-45 $$$$ 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 > ZINC00010935-46 $$$$ ZINC00011005 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 -0.5906 -2.0654 1.0296 C 0 0 0 0 0 0 -0.5479 -0.7289 0.9873 N 0 0 0 0 0 0 0.5330 -0.1145 0.4645 C 0 0 0 0 0 0 1.6005 -0.9026 -0.0262 C 0 0 0 0 0 0 1.4165 -2.3069 0.0871 C 0 0 0 0 0 0 0.3308 -2.9413 0.6154 N 0 0 0 0 0 0 2.5693 -2.8613 -0.4374 N 0 0 0 0 0 0 3.3389 -1.7925 -0.8419 C 0 0 0 0 0 0 2.8261 -0.6115 -0.6111 N 0 0 0 0 0 0 2.9010 -4.2456 -0.5973 C 0 0 2 0 0 0 2.4969 -4.5669 -1.5589 H 0 0 0 0 0 0 2.6374 -5.2522 0.5192 C 0 0 2 0 0 0 2.0256 -4.9007 1.3491 H 0 0 0 0 0 0 4.1457 -5.2019 0.7493 C 0 0 1 0 0 0 4.5732 -6.2051 0.7015 H 0 0 0 0 0 0 4.3311 -4.4769 -0.4990 O 0 0 0 0 0 0 4.6978 -4.3686 1.9064 C 0 0 0 0 0 0 6.0780 -4.6262 2.0650 O 0 0 0 0 0 0 2.2191 -6.4327 0.0568 F 0 0 0 0 0 0 0.5441 1.2201 0.4351 N 0 0 0 0 0 0 -1.4898 -2.4907 1.4555 H 0 0 0 0 0 0 4.3070 -1.9308 -1.3070 H 0 0 0 0 0 0 4.5303 -3.3026 1.7462 H 0 0 0 0 0 0 4.1965 -4.6337 2.8381 H 0 0 0 0 0 0 6.4355 -4.0192 2.6949 H 0 0 0 0 0 0 1.3455 1.6846 0.0336 H 0 0 0 0 0 0 -0.2481 1.7327 0.7865 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 24 1 0 0 0 18 25 1 0 0 0 20 26 1 0 0 0 20 27 1 0 0 0 M END > ZINC00011005 > 10_S_16_7_12_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > -8.38333 > 9.60874e-05 > 1 > 10_S_16_7_12_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > 10_S_16_7_12_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > ZINC00011005-47 $$$$ ZINC00011177 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.8551 -3.6656 -2.0492 C 0 0 0 0 0 0 -3.7823 -2.3734 -2.8410 C 0 0 0 0 0 0 -3.0299 -1.3031 -2.4975 C 0 0 0 0 0 0 -3.0096 -0.1471 -3.2612 N 0 0 0 0 0 0 -3.7663 -0.0673 -4.4431 C 0 0 0 0 0 0 -3.7154 0.9290 -5.1568 O 0 0 0 0 0 0 -4.5211 -1.1549 -4.7804 N 0 0 0 0 0 0 -4.5620 -2.2521 -4.0579 C 0 0 0 0 0 0 -5.3452 -3.2445 -4.4984 N 0 0 0 0 0 0 -2.1801 1.0525 -2.8730 C 0 0 2 0 0 0 -2.7675 1.9384 -3.1308 H 0 0 0 0 0 0 -0.7859 1.0260 -3.5424 C 0 0 1 0 0 0 -0.6782 1.9369 -4.1335 H 0 0 0 0 0 0 0.1484 1.0224 -2.3443 C 0 0 0 0 0 0 -0.7104 1.6383 -1.2447 C 0 0 1 0 0 0 -0.7765 2.7187 -1.3920 H 0 0 0 0 0 0 -1.9689 1.0295 -1.4950 O 0 0 0 0 0 0 -0.2323 1.2998 0.1736 C 0 0 0 0 0 0 -0.8134 2.2042 1.0894 O 0 0 0 0 0 0 -0.5402 -0.1141 -4.3467 O 0 0 0 0 0 0 -4.8785 -3.8529 -1.7240 H 0 0 0 0 0 0 -3.5198 -4.5034 -2.6607 H 0 0 0 0 0 0 -3.2218 -3.6180 -1.1634 H 0 0 0 0 0 0 -2.4290 -1.3623 -1.6024 H 0 0 0 0 0 0 -5.4191 -4.1092 -3.9880 H 0 0 0 0 0 0 -5.8615 -3.0923 -5.3514 H 0 0 0 0 0 0 1.0717 1.5728 -2.5254 H 0 0 0 0 0 0 0.4117 -0.0008 -2.0716 H 0 0 0 0 0 0 -0.4814 0.2704 0.4355 H 0 0 0 0 0 0 0.8518 1.4013 0.2421 H 0 0 0 0 0 0 -0.6235 1.9168 1.9697 H 0 0 0 0 0 0 -1.3816 -0.3556 -4.7180 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00011177 > 10_S_17_4_12_11 > 12_R_20_10_14_13 > 15_R_17_18_14_16 > -27.2846 > 0.000111198 > 1 > 10_S_17_4_12_11 > 12_R_20_10_14_13 > 15_R_17_18_14_16 > 10_S_17_4_12_11 > 12_R_20_10_14_13 > 15_R_17_18_14_16 > ZINC00011177-48 $$$$ ZINC00011178 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.9387 -1.3646 -2.5366 C 0 0 0 0 0 0 -3.6397 -2.4477 -2.9290 C 0 0 0 0 0 0 -4.4212 -2.3553 -4.1407 C 0 0 0 0 0 0 -4.4304 -1.2376 -4.8352 N 0 0 0 0 0 0 -3.7286 -0.1226 -4.4622 C 0 0 0 0 0 0 -3.7161 0.8908 -5.1526 O 0 0 0 0 0 0 -2.9753 -0.1900 -3.2739 N 0 0 0 0 0 0 -2.2111 1.0406 -2.8529 C 0 0 2 0 0 0 -2.8614 1.8953 -3.0599 H 0 0 0 0 0 0 -0.8345 1.1352 -3.5545 C 0 0 1 0 0 0 -0.7863 2.0942 -4.0726 H 0 0 0 0 0 0 0.1287 1.0911 -2.3812 C 0 0 0 0 0 0 -0.7239 1.6120 -1.2294 C 0 0 1 0 0 0 -0.8348 2.6954 -1.3154 H 0 0 0 0 0 0 -1.9650 0.9690 -1.4821 O 0 0 0 0 0 0 -0.1970 1.2162 0.1563 C 0 0 0 0 0 0 -0.7934 2.0425 1.1339 O 0 0 0 0 0 0 -0.5474 0.0773 -4.4528 O 0 0 0 0 0 0 -5.1454 -3.3855 -4.5956 N 0 0 0 0 0 0 -3.5913 -4.1220 -1.8687 Br 0 0 0 0 0 0 -2.3461 -1.4327 -1.6369 H 0 0 0 0 0 0 1.0292 1.6818 -2.5493 H 0 0 0 0 0 0 0.4304 0.0625 -2.1767 H 0 0 0 0 0 0 -0.3960 0.1640 0.3654 H 0 0 0 0 0 0 0.8832 1.3607 0.2063 H 0 0 0 0 0 0 -0.5677 1.7172 1.9924 H 0 0 0 0 0 0 -1.3565 -0.1031 -4.9178 H 0 0 0 0 0 0 -5.1641 -4.2605 -4.0945 H 0 0 0 0 0 0 -5.6701 -3.2581 -5.4475 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 18 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00011178 > 8_S_15_7_10_9 > 10_R_18_8_12_11 > 13_R_15_16_12_14 > -16.4563 > 0.000110697 > 1 > 8_S_15_7_10_9 > 10_R_18_8_12_11 > 13_R_15_16_12_14 > 8_S_15_7_10_9 > 10_R_18_8_12_11 > 13_R_15_16_12_14 > ZINC00011178-49 $$$$ ZINC00011448 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 6.8866 2.2906 -1.3019 C 0 0 0 0 0 0 5.6322 2.5832 -0.6997 O 0 0 0 0 0 0 4.5936 1.7014 -0.9196 C 0 0 0 0 0 0 3.3117 1.9236 -0.3692 C 0 0 0 0 0 0 2.3407 0.9337 -0.6766 C 0 0 0 0 0 0 2.5338 -0.1876 -1.4295 N 0 0 0 0 0 0 3.7812 -0.2412 -1.8730 C 0 0 0 0 0 0 4.7940 0.5913 -1.6750 N 0 0 0 0 0 0 4.0692 -1.3200 -2.6416 N 0 0 0 0 0 0 1.1809 1.3476 -0.0490 N 0 0 0 0 0 0 1.5187 2.4964 0.5682 C 0 0 0 0 0 0 2.7753 2.9216 0.4316 N 0 0 0 0 0 0 -0.1373 0.6543 -0.0973 C 0 0 2 0 0 0 0.1035 -0.4101 -0.1398 H 0 0 0 0 0 0 -0.9664 1.1608 -1.2885 C 0 0 1 0 0 0 -1.5337 0.3307 -1.7129 H 0 0 0 0 0 0 -1.8690 2.1819 -0.6321 C 0 0 0 0 0 0 -2.1181 1.5311 0.7238 C 0 0 1 0 0 0 -2.8256 0.7082 0.6010 H 0 0 0 0 0 0 -0.8344 1.0106 1.0633 O 0 0 0 0 0 0 -2.5975 2.5139 1.8027 C 0 0 0 0 0 0 -3.2100 1.7976 2.8545 O 0 0 0 0 0 0 -0.2102 1.7063 -2.2436 F 0 0 0 0 0 0 6.8065 2.2549 -2.3894 H 0 0 0 0 0 0 7.6022 3.0718 -1.0468 H 0 0 0 0 0 0 7.2878 1.3416 -0.9433 H 0 0 0 0 0 0 5.0359 -1.5042 -2.8551 H 0 0 0 0 0 0 3.4020 -2.0729 -2.6769 H 0 0 0 0 0 0 0.7978 3.0530 1.1502 H 0 0 0 0 0 0 -1.3435 3.1300 -0.5120 H 0 0 0 0 0 0 -2.7847 2.3643 -1.1946 H 0 0 0 0 0 0 -1.7697 3.1170 2.1780 H 0 0 0 0 0 0 -3.3388 3.1989 1.3886 H 0 0 0 0 0 0 -3.3648 2.3842 3.5795 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 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 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 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 17 1 0 0 0 15 23 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 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 M END > ZINC00011448 > 13_S_20_10_15_14 > 15_R_23_13_17_16 > 18_R_20_21_17_19 > -54.831 > 5.95091e-05 > 1 > 13_S_20_10_15_14 > 15_R_23_13_17_16 > 18_R_20_21_17_19 > 13_S_20_10_15_14 > 15_R_23_13_17_16 > 18_R_20_21_17_19 > ZINC00011448-50 $$$$ ZINC00011699 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.0423 7.1999 0.5301 C 0 0 0 0 0 0 0.8557 6.3596 1.7809 C 0 0 0 0 0 0 0.1376 5.2152 1.8314 C 0 0 0 0 0 0 0.0105 4.4707 2.9973 N 0 0 0 0 0 0 0.5777 4.9511 4.1945 C 0 0 0 0 0 0 0.4166 4.3637 5.2587 O 0 0 0 0 0 0 1.3106 6.0996 4.1317 N 0 0 0 0 0 0 1.4705 6.7914 3.0208 C 0 0 0 0 0 0 2.2100 7.9133 3.0928 N 0 0 0 0 0 0 2.7707 8.3230 4.3125 O 0 0 0 0 0 0 -0.8486 3.2243 3.0727 C 0 0 2 0 0 0 -1.6751 3.4858 3.7375 H 0 0 0 0 0 0 -0.0439 1.9979 3.5412 C 0 0 0 0 0 0 -0.4646 0.9265 2.5580 C 0 0 2 0 0 0 0.2772 0.1377 2.4324 H 0 0 0 0 0 0 -0.7351 1.7251 1.2834 C 0 0 1 0 0 0 -1.4394 1.1959 0.6399 H 0 0 0 0 0 0 -1.3224 2.9238 1.7889 O 0 0 0 0 0 0 0.5540 2.0454 0.4950 C 0 0 0 0 0 0 0.2363 2.5943 -0.7699 O 0 0 0 0 0 0 -1.5910 0.3477 2.9782 F 0 0 0 0 0 0 0.5885 8.1824 0.6607 H 0 0 0 0 0 0 2.1026 7.3272 0.3101 H 0 0 0 0 0 0 0.5751 6.7251 -0.3332 H 0 0 0 0 0 0 -0.3426 4.8906 0.9199 H 0 0 0 0 0 0 2.1365 8.6812 2.4396 H 0 0 0 0 0 0 2.3971 7.7094 4.9433 H 0 0 0 0 0 0 1.0247 2.1970 3.4555 H 0 0 0 0 0 0 -0.2715 1.7544 4.5795 H 0 0 0 0 0 0 1.1141 1.1253 0.3235 H 0 0 0 0 0 0 1.2143 2.7175 1.0433 H 0 0 0 0 0 0 1.0320 2.7060 -1.2684 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00011699 > 11_S_18_4_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > -3.47022 > 0.000122585 > 1 > 11_S_18_4_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > 11_S_18_4_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > ZINC00011699-51 $$$$ ZINC00011703 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.5031 1.0192 0.0958 C 0 0 0 0 0 0 1.4852 1.9365 0.2306 C 0 0 0 0 0 0 1.2685 3.2912 0.0086 N 0 0 0 0 0 0 -0.0321 3.7474 -0.2883 C 0 0 0 0 0 0 -0.2793 4.9428 -0.4073 O 0 0 0 0 0 0 -1.0126 2.8097 -0.4332 N 0 0 0 0 0 0 -0.8019 1.5188 -0.2652 C 0 0 0 0 0 0 -1.8447 0.6861 -0.4271 N 0 0 0 0 0 0 -3.1055 1.1943 -0.7728 O 0 0 0 0 0 0 2.3504 4.3306 0.2260 C 0 0 2 0 0 0 2.0160 4.9162 1.0855 H 0 0 0 0 0 0 2.6006 5.1756 -1.0367 C 0 0 0 0 0 0 4.1108 5.1850 -1.1390 C 0 0 2 0 0 0 4.4757 5.3416 -2.1541 H 0 0 0 0 0 0 4.4974 3.8294 -0.5486 C 0 0 1 0 0 0 5.5147 3.8571 -0.1554 H 0 0 0 0 0 0 3.5548 3.6742 0.5119 O 0 0 0 0 0 0 4.3615 2.6750 -1.5657 C 0 0 0 0 0 0 4.9301 1.4881 -1.0459 O 0 0 0 0 0 0 4.6068 6.1668 -0.3837 F 0 0 0 0 0 0 0.7202 -0.0266 0.2564 H 0 0 0 0 0 0 2.4615 1.5718 0.5159 H 0 0 0 0 0 0 -1.9249 -0.2165 0.0214 H 0 0 0 0 0 0 -2.9856 2.1407 -0.7093 H 0 0 0 0 0 0 2.1616 4.6865 -1.9068 H 0 0 0 0 0 0 2.1614 6.1687 -0.9361 H 0 0 0 0 0 0 3.3246 2.5022 -1.8544 H 0 0 0 0 0 0 4.9038 2.9277 -2.4778 H 0 0 0 0 0 0 4.9187 0.8200 -1.7148 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00011703 > 10_S_17_3_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > -3.00571 > 0.000100957 > 1 > 10_S_17_3_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > 10_S_17_3_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > ZINC00011703-52 $$$$ ZINC00012038 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -3.5693 -2.5694 -0.6254 C 0 0 0 0 0 0 -3.9180 -2.8629 -1.8850 N 0 0 0 0 0 0 -3.1796 -2.3808 -2.9029 C 0 0 0 0 0 0 -2.0576 -1.5755 -2.6113 C 0 0 0 0 0 0 -1.8193 -1.3535 -1.2418 C 0 0 0 0 0 0 -2.5418 -1.8357 -0.1904 N 0 0 0 0 0 0 -0.6904 -0.5572 -1.2838 N 0 0 0 0 0 0 -0.2885 -0.3242 -2.5716 N 0 0 0 0 0 0 -1.1024 -0.9332 -3.3832 N 0 0 0 0 0 0 0.0390 0.0360 -0.1737 C 0 0 1 0 0 0 -0.4174 -0.3243 0.7508 H 0 0 0 0 0 0 1.5298 -0.3390 -0.1315 C 0 0 0 0 0 0 2.1719 0.8101 0.6436 C 0 0 0 0 0 0 1.4376 2.0498 0.1286 C 0 0 1 0 0 0 1.9088 2.3917 -0.7954 H 0 0 0 0 0 0 0.0015 1.5787 -0.1838 C 0 0 2 0 0 0 -0.3372 1.9956 -1.1342 H 0 0 0 0 0 0 -0.8154 2.0679 0.8526 O 0 0 0 0 0 0 1.4508 3.0968 1.0925 O 0 0 0 0 0 0 -3.5662 -2.7051 -4.1422 N 0 0 0 0 0 0 -4.2028 -2.9886 0.1431 H 0 0 0 0 0 0 1.6993 -1.3076 0.3396 H 0 0 0 0 0 0 1.9565 -0.3793 -1.1347 H 0 0 0 0 0 0 1.9811 0.6722 1.7096 H 0 0 0 0 0 0 3.2514 0.8644 0.4994 H 0 0 0 0 0 0 -0.2261 2.6834 1.2942 H 0 0 0 0 0 0 2.3411 3.4020 1.1980 H 0 0 0 0 0 0 -4.4105 -3.2331 -4.2976 H 0 0 0 0 0 0 -3.0845 -2.3272 -4.9455 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 M END > ZINC00012038 > 10_S_7_16_12_11 > 14_S_19_16_13_15 > 16_R_18_14_10_17 > -14.0681 > 8.80225e-05 > 1 > 10_S_7_16_12_11 > 14_S_19_16_13_15 > 16_R_18_14_10_17 > 10_S_7_16_12_11 > 14_S_19_16_13_15 > 16_R_18_14_10_17 > ZINC00012038-53 $$$$ ZINC00012205 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.7867 -0.1172 3.4014 C 0 0 0 0 0 0 -2.4503 0.7339 2.4032 C 0 0 0 0 0 0 -2.6192 0.4277 1.0589 N 0 0 0 0 0 0 -3.2266 -0.7925 0.7043 C 0 0 0 0 0 0 -3.4479 -1.1160 -0.4583 O 0 0 0 0 0 0 -3.5587 -1.6584 1.7368 N 0 0 0 0 0 0 -3.9816 -2.5355 1.4810 H 0 0 0 0 0 0 -3.3752 -1.4145 3.0937 C 0 0 0 0 0 0 -3.7063 -2.2612 3.9196 O 0 0 0 0 0 0 -2.3196 1.4353 -0.0273 C 0 0 2 0 0 0 -2.1336 0.8853 -0.9535 H 0 0 0 0 0 0 -1.1488 2.3535 0.2196 C 0 0 0 0 0 0 0.1362 1.9806 0.3537 C 0 0 0 0 0 0 0.5461 0.7017 0.3341 F 0 0 0 0 0 0 1.1462 2.8462 0.5474 F 0 0 0 0 0 0 -1.7001 3.7514 0.1746 C 0 0 2 0 0 0 -1.8920 4.0778 1.1977 H 0 0 0 0 0 0 -3.0274 3.5411 -0.5779 C 0 0 1 0 0 0 -2.8403 3.5143 -1.6540 H 0 0 0 0 0 0 -3.4438 2.2463 -0.1448 O 0 0 0 0 0 0 -4.1121 4.5741 -0.2343 C 0 0 0 0 0 0 -5.1498 4.5242 -1.1947 O 0 0 0 0 0 0 -0.8412 4.6660 -0.4907 O 0 0 0 0 0 0 -2.6319 0.1598 4.4340 H 0 0 0 0 0 0 -2.0426 1.6926 2.6852 H 0 0 0 0 0 0 -4.5090 4.4047 0.7674 H 0 0 0 0 0 0 -3.6850 5.5779 -0.2521 H 0 0 0 0 0 0 -5.8501 5.0990 -0.9257 H 0 0 0 0 0 0 -0.0424 4.7750 0.0071 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 23 29 1 0 0 0 M END > ZINC00012205 > 10_S_20_3_12_11 > 16_R_23_18_12_17 > 18_S_20_16_21_19 > -0.507889 > 5.71503e-05 > 1 > 10_S_20_3_12_11 > 16_R_23_18_12_17 > 18_S_20_16_21_19 > 10_S_20_3_12_11 > 16_R_23_18_12_17 > 18_S_20_16_21_19 > ZINC00012205-54 $$$$ ZINC00012209 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 5.7044 2.1107 -1.7294 C 0 0 0 0 0 0 5.2294 1.0014 -1.5404 C 0 0 0 0 0 0 4.6283 -0.3300 -1.3112 C 0 0 1 0 0 0 3.9012 -0.4978 -2.1059 H 0 0 0 0 0 0 5.5801 -1.5218 -1.2459 C 0 0 2 0 0 0 5.8666 -1.8531 -2.2449 H 0 0 0 0 0 0 4.7505 -2.5812 -0.4922 C 0 0 1 0 0 0 5.3808 -3.1570 0.1878 H 0 0 0 0 0 0 3.7689 -1.8477 0.2453 O 0 0 0 0 0 0 3.9009 -0.4722 0.0304 C 0 0 2 0 0 0 4.4383 -0.0353 0.8775 H 0 0 0 0 0 0 2.5078 0.1207 -0.0103 N 0 0 0 0 0 0 1.4272 -0.6032 -0.4903 C 0 0 0 0 0 0 0.1753 -0.0957 -0.5206 C 0 0 0 0 0 0 0.0137 1.2514 -0.0257 C 0 0 0 0 0 0 1.0399 1.9341 0.4275 N 0 0 0 0 0 0 2.3123 1.4328 0.4713 C 0 0 0 0 0 0 3.2412 2.1060 0.9072 O 0 0 0 0 0 0 -1.1814 1.8527 -0.0089 N 0 0 0 0 0 0 4.0096 -3.5380 -1.4479 C 0 0 0 0 0 0 3.5534 -4.6772 -0.7452 O 0 0 0 0 0 0 6.7728 -1.2492 -0.5200 O 0 0 0 0 0 0 6.1074 3.0894 -1.8621 H 0 0 0 0 0 0 1.5718 -1.6105 -0.8483 H 0 0 0 0 0 0 -0.6374 -0.6975 -0.8992 H 0 0 0 0 0 0 -2.0169 1.3838 -0.3176 H 0 0 0 0 0 0 -1.2174 2.7921 0.3582 H 0 0 0 0 0 0 3.1800 -3.0365 -1.9463 H 0 0 0 0 0 0 4.6866 -3.8885 -2.2280 H 0 0 0 0 0 0 3.0373 -5.2181 -1.3237 H 0 0 0 0 0 0 7.2557 -2.0528 -0.3928 H 0 0 0 0 0 0 1 2 3 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 20 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC00012209 > 3_S_10_5_2_4 > 5_R_22_7_3_6 > 7_S_9_5_20_8 > 10_S_9_12_3_11 > 13.7079 > 0.000109281 > 1 > 3_S_10_5_2_4 > 5_R_22_7_3_6 > 7_S_9_5_20_8 > 10_S_9_12_3_11 > 3_S_10_5_2_4 > 5_R_22_7_3_6 > 7_S_9_5_20_8 > 10_S_9_12_3_11 > ZINC00012209-55 $$$$ ZINC00012218 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.5649 5.0718 5.4793 C 0 0 0 0 0 0 0.4948 4.5446 6.7073 N 0 0 0 0 0 0 0.2517 3.2255 6.8494 C 0 0 0 0 0 0 0.0770 2.4299 5.6926 C 0 0 0 0 0 0 0.1747 3.1279 4.4598 C 0 0 0 0 0 0 0.4249 4.4588 4.2998 N 0 0 0 0 0 0 -0.0303 2.1701 3.4820 N 0 0 0 0 0 0 -0.2162 0.9875 4.1729 C 0 0 0 0 0 0 -0.1680 1.0807 5.4754 N 0 0 0 0 0 0 -0.0018 2.3784 2.0389 C 0 0 1 0 0 0 -0.3293 3.3990 1.8301 H 0 0 0 0 0 0 1.4090 2.1690 1.4627 C 0 0 0 0 0 0 1.1905 1.6394 0.0405 C 0 0 2 0 0 0 0.9581 2.5012 -0.5895 H 0 0 0 0 0 0 -0.0674 0.7679 0.1725 C 0 0 1 0 0 0 0.1960 -0.2278 0.5319 H 0 0 0 0 0 0 -0.9044 1.4587 1.2330 C 0 0 0 0 0 0 -2.2360 1.3414 1.4042 C 0 0 0 0 0 0 -3.0219 0.5206 0.6876 F 0 0 0 0 0 0 -2.9177 2.0057 2.3528 F 0 0 0 0 0 0 -0.7114 0.6698 -1.0786 O 0 0 0 0 0 0 2.4134 0.9085 -0.5418 C 0 0 0 0 0 0 2.1375 0.5083 -1.8714 O 0 0 0 0 0 0 0.1905 2.7287 8.0871 N 0 0 0 0 0 0 0.7602 6.1349 5.4369 H 0 0 0 0 0 0 -0.3915 0.0407 3.6808 H 0 0 0 0 0 0 1.9497 1.4257 2.0507 H 0 0 0 0 0 0 1.9983 3.0870 1.4794 H 0 0 0 0 0 0 -0.0223 0.5390 -1.7253 H 0 0 0 0 0 0 3.2808 1.5705 -0.5417 H 0 0 0 0 0 0 2.6715 0.0344 0.0581 H 0 0 0 0 0 0 2.9268 0.1518 -2.2567 H 0 0 0 0 0 0 0.3122 3.3427 8.8756 H 0 0 0 0 0 0 -0.0020 1.7443 8.1998 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 22 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 21 29 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 24 34 1 0 0 0 M END > ZINC00012218 > 10_S_7_17_12_11 > 13_S_15_22_12_14 > 15_S_21_17_13_16 > 24.9793 > 9.45467e-05 > 1 > 10_S_7_17_12_11 > 13_S_15_22_12_14 > 15_S_21_17_13_16 > 10_S_7_17_12_11 > 13_S_15_22_12_14 > 15_S_21_17_13_16 > ZINC00012218-56 $$$$ ZINC00012343 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.0896 3.0580 -2.4508 C 0 0 0 0 0 0 -2.5329 4.0404 -3.2761 C 0 0 0 0 0 0 -3.9338 4.4034 -3.1316 C 0 0 0 0 0 0 -4.7048 3.7980 -2.2583 N 0 0 0 0 0 0 -4.2683 2.7994 -1.4363 C 0 0 0 0 0 0 -5.0246 2.2466 -0.6434 O 0 0 0 0 0 0 -2.9126 2.4315 -1.5257 N 0 0 0 0 0 0 -2.4363 1.3042 -0.6346 C 0 0 2 0 0 0 -3.1652 0.5011 -0.7707 H 0 0 0 0 0 0 -2.2981 1.7748 0.8201 C 0 0 0 0 0 0 -0.8342 2.1436 0.8891 C 0 0 2 0 0 0 -0.6814 3.1313 0.4506 H 0 0 0 0 0 0 -0.2106 1.0599 0.0034 C 0 0 1 0 0 0 -0.1490 0.1221 0.5595 H 0 0 0 0 0 0 -1.1609 0.9051 -1.0512 O 0 0 0 0 0 0 1.1623 1.4503 -0.5675 C 0 0 0 0 0 0 1.7803 0.3307 -1.1740 O 0 0 0 0 0 0 -0.3571 2.1144 2.2223 O 0 0 0 0 0 0 -4.5225 5.3470 -3.8797 N 0 0 0 0 0 0 -1.6811 4.7941 -4.1909 C 0 0 0 0 0 0 -0.4232 4.4688 -4.5333 C 0 0 0 0 0 0 0.5372 5.6697 -5.7763 Br 0 0 0 0 0 0 -1.0574 2.7568 -2.5144 H 0 0 0 0 0 0 -2.5200 0.9260 1.4685 H 0 0 0 0 0 0 -2.9778 2.5903 1.0679 H 0 0 0 0 0 0 1.0758 2.2703 -1.2802 H 0 0 0 0 0 0 1.8058 1.7934 0.2442 H 0 0 0 0 0 0 2.6614 0.5611 -1.4264 H 0 0 0 0 0 0 -0.8392 2.7452 2.7374 H 0 0 0 0 0 0 -4.0466 5.7923 -4.6462 H 0 0 0 0 0 0 -5.4996 5.5281 -3.7030 H 0 0 0 0 0 0 -2.0737 5.7001 -4.6250 H 0 0 0 0 0 0 0.1527 3.6125 -4.2140 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 M END > ZINC00012343 > 8_S_15_7_10_9 > 11_R_18_13_10_12 > 13_S_15_11_16_14 > 3.3938 > 6.97338e-05 > 1 > 8_S_15_7_10_9 > 11_R_18_13_10_12 > 13_S_15_11_16_14 > 8_S_15_7_10_9 > 11_R_18_13_10_12 > 13_S_15_11_16_14 > ZINC00012343-57 $$$$ ZINC00012516 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 2.3662 1.3557 0.3198 C 0 0 0 0 0 0 2.3196 0.0054 0.3553 C 0 0 0 0 0 0 1.1940 -0.6994 -0.0405 N 0 0 0 0 0 0 0.0445 -0.0101 -0.4709 C 0 0 0 0 0 0 -0.9720 -0.6162 -0.8006 O 0 0 0 0 0 0 0.1082 1.3555 -0.5053 N 0 0 0 0 0 0 1.1757 2.0315 -0.1443 C 0 0 0 0 0 0 1.1140 3.3658 -0.2215 N 0 0 0 0 0 0 1.1215 -2.2038 0.0120 C 0 0 2 0 0 0 0.6279 -2.5240 -0.9103 H 0 0 0 0 0 0 0.4195 -2.7237 1.2832 C 0 0 1 0 0 0 -0.5528 -3.1397 1.0172 H 0 0 0 0 0 0 1.4091 -3.7547 1.8030 C 0 0 2 0 0 0 1.9870 -3.3302 2.6247 H 0 0 0 0 0 0 2.3177 -4.0253 0.6037 C 0 0 1 0 0 0 1.8215 -4.7081 -0.0898 H 0 0 0 0 0 0 2.4132 -2.7298 0.0271 O 0 0 0 0 0 0 3.7110 -4.5456 0.9864 C 0 0 0 0 0 0 4.3531 -5.0741 -0.1573 O 0 0 0 0 0 0 0.8025 -4.8529 2.2568 F 0 0 0 0 0 0 0.2452 -1.7673 2.2019 F 0 0 0 0 0 0 3.2644 1.8683 0.6307 H 0 0 0 0 0 0 3.1935 -0.5229 0.7056 H 0 0 0 0 0 0 0.2489 3.7685 -0.5502 H 0 0 0 0 0 0 1.8917 3.9493 0.0394 H 0 0 0 0 0 0 4.3145 -3.7554 1.4352 H 0 0 0 0 0 0 3.6203 -5.3459 1.7226 H 0 0 0 0 0 0 5.2320 -5.3363 0.0725 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 M END > ZINC00012516 > 9_S_17_3_11_10 > 11_S_21_13_9_12 > 13_S_20_11_15_14 > 15_S_17_13_18_16 > -9.57674 > 7.66118e-05 > 1 > 9_S_17_3_11_10 > 11_S_21_13_9_12 > 13_S_20_11_15_14 > 15_S_17_13_18_16 > 9_S_17_3_11_10 > 11_S_21_13_9_12 > 13_S_20_11_15_14 > 15_S_17_13_18_16 > ZINC00012516-58 $$$$ ZINC00012517 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.8758 6.1433 -2.6253 C 0 0 0 0 0 0 -2.5131 4.8079 -2.2886 C 0 0 0 0 0 0 -2.1114 3.9960 -1.2837 C 0 0 0 0 0 0 -2.7359 2.7835 -1.0168 N 0 0 0 0 0 0 -3.8054 2.3591 -1.8294 C 0 0 0 0 0 0 -4.3695 1.2867 -1.6337 O 0 0 0 0 0 0 -4.2025 3.1910 -2.8391 N 0 0 0 0 0 0 -3.6284 4.3445 -3.0891 C 0 0 0 0 0 0 -4.1149 5.0610 -4.1100 N 0 0 0 0 0 0 -2.2553 1.8776 0.0218 C 0 0 2 0 0 0 -3.0940 1.3209 0.4471 H 0 0 0 0 0 0 -1.5251 2.5327 1.1628 C 0 0 0 0 0 0 -0.2802 2.0958 1.2300 C 0 0 0 0 0 0 -0.0590 1.0971 0.1314 C 0 0 1 0 0 0 0.2275 0.1382 0.5663 H 0 0 0 0 0 0 -1.3236 0.9832 -0.5413 O 0 0 0 0 0 0 0.9688 1.5785 -0.8983 C 0 0 0 0 0 0 1.1674 0.5354 -1.8228 O 0 0 0 0 0 0 -2.0499 3.4560 1.9852 F 0 0 0 0 0 0 -2.6113 6.9440 -2.5445 H 0 0 0 0 0 0 -1.0536 6.3701 -1.9467 H 0 0 0 0 0 0 -1.4819 6.1285 -3.6417 H 0 0 0 0 0 0 -1.2731 4.3247 -0.6892 H 0 0 0 0 0 0 -4.8905 4.6725 -4.6251 H 0 0 0 0 0 0 -3.7171 5.9527 -4.3547 H 0 0 0 0 0 0 0.4766 2.3935 1.9396 H 0 0 0 0 0 0 0.6237 2.4745 -1.4164 H 0 0 0 0 0 0 1.9213 1.8151 -0.4223 H 0 0 0 0 0 0 0.3081 0.2627 -2.1223 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00012517 > 10_S_16_4_12_11 > 14_R_16_17_13_15 > -34.9636 > 0.000121891 > 1 > 10_S_16_4_12_11 > 14_R_16_17_13_15 > 10_S_16_4_12_11 > 14_R_16_17_13_15 > ZINC00012517-59 $$$$ ZINC00012868 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -4.3056 3.1775 4.0436 C 0 0 0 0 0 0 -3.0535 2.7886 3.7162 C 0 0 0 0 0 0 -2.0890 3.6892 3.2900 N 0 0 0 0 0 0 -2.4109 5.0575 3.1738 C 0 0 0 0 0 0 -1.5856 5.8767 2.7789 O 0 0 0 0 0 0 -3.6818 5.4352 3.5099 N 0 0 0 0 0 0 -4.5964 4.5874 3.9223 C 0 0 0 0 0 0 -5.8032 5.0815 4.2217 N 0 0 0 0 0 0 -0.6898 3.2581 2.9225 C 0 0 2 0 0 0 -0.0155 4.0290 3.3054 H 0 0 0 0 0 0 -0.5826 3.0333 1.4116 C 0 0 0 0 0 0 -0.6881 1.5233 1.3001 C 0 0 2 0 0 0 -1.7397 1.2395 1.3676 H 0 0 0 0 0 0 0.0264 1.0844 2.5796 C 0 0 1 0 0 0 1.1055 1.1851 2.4444 H 0 0 0 0 0 0 -0.4180 2.0338 3.5445 O 0 0 0 0 0 0 -0.3452 -0.3305 3.0536 C 0 0 0 0 0 0 0.6733 -0.8300 3.8952 O 0 0 0 0 0 0 -0.0787 0.9623 0.0049 C 0 0 0 0 0 0 -0.8603 1.3805 -1.0945 O 0 0 0 0 0 0 -5.0245 2.4432 4.3754 H 0 0 0 0 0 0 -2.8166 1.7392 3.7964 H 0 0 0 0 0 0 -6.5526 4.4934 4.5468 H 0 0 0 0 0 0 -5.9329 6.0763 4.1113 H 0 0 0 0 0 0 0.3938 3.3878 1.0805 H 0 0 0 0 0 0 -1.3523 3.5701 0.8555 H 0 0 0 0 0 0 -1.3052 -0.3280 3.5713 H 0 0 0 0 0 0 -0.4385 -1.0115 2.2073 H 0 0 0 0 0 0 0.3541 -1.5970 4.3463 H 0 0 0 0 0 0 -0.0567 -0.1278 0.0256 H 0 0 0 0 0 0 0.9504 1.3026 -0.1221 H 0 0 0 0 0 0 -0.4413 1.1102 -1.8989 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00012868 > 9_S_16_3_11_10 > 12_S_14_19_11_13 > 14_R_16_17_12_15 > -12.9348 > 6.03822e-05 > 1 > 9_S_16_3_11_10 > 12_S_14_19_11_13 > 14_R_16_17_12_15 > 9_S_16_3_11_10 > 12_S_14_19_11_13 > 14_R_16_17_12_15 > ZINC00012868-60 $$$$ ZINC00013239 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.6970 2.9872 -0.0895 C 0 0 0 0 0 0 -0.5169 3.5656 0.1059 C 0 0 0 0 0 0 -1.6279 2.7217 0.5786 C 0 0 0 0 0 0 -2.7845 3.0742 0.7938 O 0 0 0 0 0 0 -1.3029 1.3895 0.8033 N 0 0 0 0 0 0 -2.0392 0.7937 1.1451 H 0 0 0 0 0 0 -0.0614 0.8074 0.6151 C 0 0 0 0 0 0 0.0932 -0.3804 0.8883 O 0 0 0 0 0 0 0.9650 1.6403 0.1222 N 0 0 0 0 0 0 2.2865 1.0612 -0.0638 C 0 0 1 0 0 0 2.1760 -0.0133 -0.2246 H 0 0 0 0 0 0 3.0211 1.5976 -1.3008 C 0 0 0 0 0 0 3.9073 2.5591 -0.7603 O 0 0 0 0 0 0 4.4636 1.9863 0.4165 C 0 0 2 0 0 0 5.1606 1.1913 0.1426 H 0 0 0 0 0 0 3.2263 1.3863 1.1089 C 0 0 2 0 0 0 2.7678 2.1605 1.7265 H 0 0 0 0 0 0 3.5241 0.1614 1.9947 C 0 0 0 0 0 0 4.2123 0.5507 3.1672 O 0 0 0 0 0 0 5.1776 3.0761 1.2327 C 0 0 0 0 0 0 6.4587 3.3234 0.6857 O 0 0 0 0 0 0 -0.6828 4.9980 -0.1492 C 0 0 0 0 0 0 -1.7975 5.7387 -0.0100 C 0 0 0 0 0 0 -1.6782 7.6655 -0.4429 Br 0 0 0 0 0 0 1.5089 3.6178 -0.4234 H 0 0 0 0 0 0 3.6063 0.8074 -1.7751 H 0 0 0 0 0 0 2.3666 2.0199 -2.0641 H 0 0 0 0 0 0 2.5895 -0.3183 2.2905 H 0 0 0 0 0 0 4.1069 -0.5829 1.4498 H 0 0 0 0 0 0 4.3614 -0.2150 3.7043 H 0 0 0 0 0 0 4.5875 3.9929 1.2580 H 0 0 0 0 0 0 5.3139 2.7518 2.2647 H 0 0 0 0 0 0 6.8672 4.0204 1.1750 H 0 0 0 0 0 0 0.1883 5.5372 -0.4914 H 0 0 0 0 0 0 -2.7794 5.4267 0.3138 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 22 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 26 1 0 0 0 12 27 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 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 23 2 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 M END > ZINC00013239 > 10_R_9_12_16_11 > 14_R_13_20_16_15 > 16_S_14_18_10_17 > -1.37391 > 0.000107428 > 1 > 10_R_9_12_16_11 > 14_R_13_20_16_15 > 16_S_14_18_10_17 > 10_R_9_12_16_11 > 14_R_13_20_16_15 > 16_S_14_18_10_17 > ZINC00013239-61 $$$$ 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 > ZINC00013240-62 $$$$ ZINC00013475 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -1.2510 1.9411 -0.9460 C 0 0 0 0 0 0 -0.1120 1.2121 -0.9997 C 0 0 0 0 0 0 1.0043 1.5073 -0.1086 C 0 0 0 0 0 0 2.0786 0.9137 -0.0772 O 0 0 0 0 0 0 0.7725 2.5586 0.7721 N 0 0 0 0 0 0 1.5134 2.7898 1.4139 H 0 0 0 0 0 0 -0.3914 3.3128 0.8489 C 0 0 0 0 0 0 -0.4767 4.1946 1.6994 O 0 0 0 0 0 0 -1.4291 3.0019 -0.0632 N 0 0 0 0 0 0 -2.6426 3.7963 0.0281 C 0 0 2 0 0 0 -2.3534 4.8292 0.2389 H 0 0 0 0 0 0 -3.6143 3.2774 1.1018 C 0 0 0 0 0 0 -5.0299 3.7070 0.6985 C 0 0 2 0 0 0 -5.7900 3.1507 1.2495 H 0 0 0 0 0 0 -5.1619 3.4830 -0.8217 C 0 0 1 0 0 0 -5.9153 4.1532 -1.2389 H 0 0 0 0 0 0 -3.5501 3.8901 -1.5502 S 0 0 0 0 0 0 -5.5381 2.0357 -1.1991 C 0 0 0 0 0 0 -6.8196 1.6851 -0.7131 O 0 0 0 0 0 0 -5.1852 5.0841 1.0009 O 0 0 0 0 0 0 -0.0662 -0.2611 -2.3239 Br 0 0 0 0 0 0 -2.0405 1.6591 -1.6242 H 0 0 0 0 0 0 -3.5772 2.1879 1.1341 H 0 0 0 0 0 0 -3.3396 3.6271 2.0978 H 0 0 0 0 0 0 -5.5423 1.9340 -2.2853 H 0 0 0 0 0 0 -4.8010 1.3282 -0.8179 H 0 0 0 0 0 0 -7.0842 0.8635 -1.1015 H 0 0 0 0 0 0 -5.2660 5.1899 1.9370 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 M END > ZINC00013475 > 10_S_17_9_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > 2.27661 > 6.13566e-05 > 1 > 10_S_17_9_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > 10_S_17_9_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > ZINC00013475-63 $$$$ ZINC00013476 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -3.7386 -5.2186 0.0465 C 0 0 0 0 0 0 -3.9750 -4.0212 0.0177 C 0 0 0 0 0 0 -4.2466 -2.5743 -0.0038 C 0 0 0 0 0 0 -3.1727 -1.7706 0.7153 C 0 0 0 0 0 0 -2.0742 -1.3001 0.0716 C 0 0 0 0 0 0 -1.0765 -0.5501 0.6821 N 0 0 0 0 0 0 -1.2029 -0.2390 2.0559 C 0 0 0 0 0 0 -0.3818 0.4163 2.6909 O 0 0 0 0 0 0 -2.3297 -0.7138 2.7091 N 0 0 0 0 0 0 -2.4210 -0.4897 3.6861 H 0 0 0 0 0 0 -3.3473 -1.4677 2.1387 C 0 0 0 0 0 0 -4.2934 -1.8185 2.8395 O 0 0 0 0 0 0 0.0828 -0.0698 -0.0504 C 0 0 2 0 0 0 -0.0260 -0.4688 -1.0594 H 0 0 0 0 0 0 1.4653 -0.5298 0.4637 C 0 0 0 0 0 0 2.2408 0.7008 0.9530 C 0 0 2 0 0 0 1.9833 0.9113 1.9911 H 0 0 0 0 0 0 1.8445 1.8999 0.0760 C 0 0 1 0 0 0 2.3381 1.8169 -0.8938 H 0 0 0 0 0 0 0.0706 1.7385 -0.2387 S 0 0 0 0 0 0 2.1704 3.2611 0.7166 C 0 0 0 0 0 0 3.5709 3.4180 0.8784 O 0 0 0 0 0 0 3.6329 0.4746 0.8769 O 0 0 0 0 0 0 -3.5391 -6.2666 0.0808 H 0 0 0 0 0 0 -5.2266 -2.3971 0.4419 H 0 0 0 0 0 0 -4.3134 -2.2608 -1.0457 H 0 0 0 0 0 0 -1.9811 -1.5315 -0.9794 H 0 0 0 0 0 0 1.3995 -1.2929 1.2398 H 0 0 0 0 0 0 2.0087 -0.9858 -0.3652 H 0 0 0 0 0 0 1.7953 4.0676 0.0849 H 0 0 0 0 0 0 1.6759 3.3561 1.6848 H 0 0 0 0 0 0 3.7396 4.2868 1.2171 H 0 0 0 0 0 0 4.0448 1.3298 0.9755 H 0 0 0 0 0 0 1 2 3 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC00013476 > 13_S_20_6_15_14 > 16_R_23_18_15_17 > 18_S_20_16_21_19 > -4.35432 > 0.000149206 > 1 > 13_S_20_6_15_14 > 16_R_23_18_15_17 > 18_S_20_16_21_19 > 13_S_20_6_15_14 > 16_R_23_18_15_17 > 18_S_20_16_21_19 > ZINC00013476-64 $$$$ ZINC00013477 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -1.2532 1.9412 -0.9513 C 0 0 0 0 0 0 -0.1180 1.2055 -1.0224 C 0 0 0 0 0 0 0.9997 1.5069 -0.1290 C 0 0 0 0 0 0 2.0787 0.9204 -0.0979 O 0 0 0 0 0 0 0.7717 2.5537 0.7577 N 0 0 0 0 0 0 1.5162 2.7815 1.3965 H 0 0 0 0 0 0 -0.3905 3.3064 0.8443 C 0 0 0 0 0 0 -0.4727 4.1838 1.6995 O 0 0 0 0 0 0 -1.4300 2.9987 -0.0643 N 0 0 0 0 0 0 -2.6442 3.7912 0.0338 C 0 0 2 0 0 0 -2.3565 4.8228 0.2532 H 0 0 0 0 0 0 -3.6157 3.2627 1.1028 C 0 0 0 0 0 0 -5.0305 3.7002 0.7050 C 0 0 2 0 0 0 -5.7917 3.1409 1.2514 H 0 0 0 0 0 0 -5.1647 3.4914 -0.8172 C 0 0 1 0 0 0 -5.9152 4.1693 -1.2273 H 0 0 0 0 0 0 -3.5515 3.8976 -1.5435 S 0 0 0 0 0 0 -5.5486 2.0497 -1.2081 C 0 0 0 0 0 0 -6.8311 1.7009 -0.7236 O 0 0 0 0 0 0 -5.1812 5.0748 1.0209 O 0 0 0 0 0 0 0.0115 -0.0962 -2.1510 Cl 0 0 0 0 0 0 -2.0481 1.6638 -1.6254 H 0 0 0 0 0 0 -3.5812 2.1729 1.1234 H 0 0 0 0 0 0 -3.3395 3.6014 2.1022 H 0 0 0 0 0 0 -5.5548 1.9585 -2.2953 H 0 0 0 0 0 0 -4.8145 1.3349 -0.8348 H 0 0 0 0 0 0 -7.1009 0.8850 -1.1204 H 0 0 0 0 0 0 -5.2665 5.1714 1.9576 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 M END > ZINC00013477 > 10_S_17_9_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > 3.62142 > 9.78499e-05 > 1 > 10_S_17_9_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > 10_S_17_9_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > ZINC00013477-65 $$$$ ZINC00013481 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.7601 -4.9369 0.6105 C 0 0 0 0 0 0 -3.9695 -4.0383 0.0049 C 0 0 0 0 0 0 -4.2607 -2.5517 -0.0573 C 0 0 0 0 0 0 -3.1850 -1.7608 0.6721 C 0 0 0 0 0 0 -2.0825 -1.2889 0.0368 C 0 0 0 0 0 0 -1.0835 -0.5498 0.6584 N 0 0 0 0 0 0 -1.2131 -0.2522 2.0349 C 0 0 0 0 0 0 -0.3910 0.3925 2.6793 O 0 0 0 0 0 0 -2.3446 -0.7280 2.6793 N 0 0 0 0 0 0 -2.4388 -0.5131 3.6581 H 0 0 0 0 0 0 -3.3639 -1.4710 2.0978 C 0 0 0 0 0 0 -4.3152 -1.8225 2.7917 O 0 0 0 0 0 0 0.0798 -0.0657 -0.0654 C 0 0 2 0 0 0 -0.0270 -0.4538 -1.0788 H 0 0 0 0 0 0 1.4592 -0.5354 0.4482 C 0 0 0 0 0 0 2.2374 0.6876 0.9522 C 0 0 2 0 0 0 1.9777 0.8883 1.9917 H 0 0 0 0 0 0 1.8474 1.8969 0.0865 C 0 0 1 0 0 0 2.3437 1.8224 -0.8827 H 0 0 0 0 0 0 0.0740 1.7444 -0.2352 S 0 0 0 0 0 0 2.1757 3.2504 0.7420 C 0 0 0 0 0 0 3.5762 3.4010 0.9096 O 0 0 0 0 0 0 3.6289 0.4574 0.8774 O 0 0 0 0 0 0 -5.6740 -4.6383 1.1048 H 0 0 0 0 0 0 -4.5043 -5.9865 0.6245 H 0 0 0 0 0 0 -3.0607 -4.3743 -0.4746 H 0 0 0 0 0 0 -5.2422 -2.3336 0.3677 H 0 0 0 0 0 0 -4.3030 -2.2456 -1.1029 H 0 0 0 0 0 0 -1.9872 -1.5089 -1.0163 H 0 0 0 0 0 0 1.3886 -1.3059 1.2165 H 0 0 0 0 0 0 2.0037 -0.9849 -0.3836 H 0 0 0 0 0 0 1.8052 4.0646 0.1176 H 0 0 0 0 0 0 1.6787 3.3370 1.7097 H 0 0 0 0 0 0 3.7468 4.2656 1.2578 H 0 0 0 0 0 0 4.0434 1.3100 0.9864 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 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 11 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 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 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 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 M END > ZINC00013481 > 13_S_20_6_15_14 > 16_R_23_18_15_17 > 18_S_20_16_21_19 > 0.759915 > 0.000143788 > 1 > 13_S_20_6_15_14 > 16_R_23_18_15_17 > 18_S_20_16_21_19 > 13_S_20_6_15_14 > 16_R_23_18_15_17 > 18_S_20_16_21_19 > ZINC00013481-66 $$$$ ZINC00014182 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 0.5024 5.4647 -0.0567 C 0 0 0 0 0 0 1.3443 4.4648 -0.0888 N 0 0 0 0 0 0 0.7149 3.2450 0.0574 C 0 0 0 0 0 0 -0.6206 2.9952 0.2299 C 0 0 0 0 0 0 -1.5380 4.1651 0.2675 C 0 0 0 0 0 0 -0.8946 5.3405 0.1163 N 0 0 0 0 0 0 -2.7550 4.0945 0.4164 O 0 0 0 0 0 0 -0.8659 1.6301 0.3346 N 0 0 0 0 0 0 0.3548 1.1108 0.2193 C 0 0 0 0 0 0 1.3456 2.0059 0.0394 N 0 0 0 0 0 0 2.8002 1.7288 -0.1545 C 0 0 2 0 0 0 3.3220 2.6028 0.2373 H 0 0 0 0 0 0 3.0859 1.4172 -1.6363 C 0 0 2 0 0 0 2.1570 1.1853 -2.1616 H 0 0 0 0 0 0 3.9922 0.1836 -1.5655 C 0 0 2 0 0 0 3.7591 -0.5352 -2.3533 H 0 0 0 0 0 0 3.7122 -0.3721 -0.1973 C 0 0 0 0 0 0 3.9364 -1.6232 0.2331 C 0 0 0 0 0 0 3.6053 -2.0238 1.4718 F 0 0 0 0 0 0 3.1061 0.5777 0.5717 O 0 0 0 0 0 0 5.3567 0.5791 -1.6391 O 0 0 0 0 0 0 3.8134 2.4260 -2.3015 O 0 0 0 0 0 0 0.8298 6.5002 -0.1635 H 0 0 0 0 0 0 -1.4713 6.1640 0.1307 H 0 0 0 0 0 0 0.5351 0.0463 0.2580 H 0 0 0 0 0 0 4.3889 -2.4203 -0.3384 H 0 0 0 0 0 0 5.5827 0.9658 -0.8022 H 0 0 0 0 0 0 4.6786 2.0357 -2.4196 H 0 0 0 0 0 0 1 23 1 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 24 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 22 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 M END > ZINC00014182 > 11_S_20_10_13_12 > 13_S_22_11_15_14 > 15_R_21_17_13_16 > 14.8325 > 0.000156676 > 1 > 11_S_20_10_13_12 > 13_S_22_11_15_14 > 15_R_21_17_13_16 > 11_S_20_10_13_12 > 13_S_22_11_15_14 > 15_R_21_17_13_16 > ZINC00014182-67 $$$$ ZINC00014183 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 0.4899 5.4651 -0.0796 C 0 0 0 0 0 0 1.3360 4.4685 -0.1051 N 0 0 0 0 0 0 0.7116 3.2471 0.0492 C 0 0 0 0 0 0 -0.6228 2.9928 0.2235 C 0 0 0 0 0 0 -1.5450 4.1592 0.2535 C 0 0 0 0 0 0 -0.9065 5.3362 0.0944 N 0 0 0 0 0 0 -2.7617 4.0844 0.4031 O 0 0 0 0 0 0 -0.8623 1.6274 0.3372 N 0 0 0 0 0 0 0.3605 1.1125 0.2250 C 0 0 0 0 0 0 1.3475 2.0105 0.0396 N 0 0 0 0 0 0 2.8031 1.7376 -0.1516 C 0 0 2 0 0 0 3.3213 2.6169 0.2332 H 0 0 0 0 0 0 3.0906 1.4153 -1.6307 C 0 0 2 0 0 0 2.1615 1.1890 -2.1580 H 0 0 0 0 0 0 3.9867 0.1746 -1.5522 C 0 0 2 0 0 0 3.7416 -0.5505 -2.3305 H 0 0 0 0 0 0 3.7130 -0.3646 -0.1762 C 0 0 0 0 0 0 3.9449 -1.6087 0.2693 C 0 0 0 0 0 0 3.5387 -2.1216 1.8662 Cl 0 0 0 0 0 0 3.1120 0.5941 0.5850 O 0 0 0 0 0 0 5.3544 0.5541 -1.6375 O 0 0 0 0 0 0 3.8280 2.4149 -2.2988 O 0 0 0 0 0 0 0.8130 6.5012 -0.1932 H 0 0 0 0 0 0 -1.4866 6.1574 0.1034 H 0 0 0 0 0 0 0.5454 0.0490 0.2707 H 0 0 0 0 0 0 4.4035 -2.3632 -0.3531 H 0 0 0 0 0 0 5.5934 0.9299 -0.7994 H 0 0 0 0 0 0 4.6890 2.0144 -2.4151 H 0 0 0 0 0 0 1 23 1 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 24 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 22 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 M END > ZINC00014183 > 11_S_20_10_13_12 > 13_S_22_11_15_14 > 15_R_21_17_13_16 > 11.7951 > 0.000121091 > 1 > 11_S_20_10_13_12 > 13_S_22_11_15_14 > 15_R_21_17_13_16 > 11_S_20_10_13_12 > 13_S_22_11_15_14 > 15_R_21_17_13_16 > ZINC00014183-68 $$$$ ZINC00014578 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.5901 5.2808 -0.2098 C 0 0 0 0 0 0 -0.8186 5.2175 -0.1194 N 0 0 0 0 0 0 -1.3614 6.0624 -0.1633 H 0 0 0 0 0 0 -1.5178 4.0736 0.0255 C 0 0 0 0 0 0 -2.7445 4.0565 0.0921 O 0 0 0 0 0 0 -0.6465 2.8692 0.0894 C 0 0 0 0 0 0 0.7067 3.0600 -0.0060 C 0 0 0 0 0 0 1.3919 4.2480 -0.1654 N 0 0 0 0 0 0 1.2912 1.8004 0.0890 N 0 0 0 0 0 0 0.2511 0.9503 0.2135 C 0 0 0 0 0 0 -0.9521 1.5198 0.2210 N 0 0 0 0 0 0 2.7116 1.4861 0.0033 C 0 0 2 0 0 0 3.2781 2.3107 0.4385 H 0 0 0 0 0 0 3.1687 1.2659 -1.4444 C 0 0 0 0 0 0 4.4349 0.4053 -1.3904 C 0 0 2 0 0 0 4.6822 -0.0062 -2.3703 H 0 0 0 0 0 0 4.1778 -0.7165 -0.3608 C 0 0 1 0 0 0 5.1197 -1.0502 0.0777 H 0 0 0 0 0 0 3.1433 -0.0042 0.9513 S 0 0 0 0 0 0 3.4601 -1.9433 -0.9596 C 0 0 0 0 0 0 4.2556 -2.5876 -1.9363 O 0 0 0 0 0 0 5.5156 1.2218 -0.9687 O 0 0 0 0 0 0 0.9650 6.2990 -0.3255 H 0 0 0 0 0 0 0.3753 -0.1200 0.2913 H 0 0 0 0 0 0 2.3972 0.7284 -1.9971 H 0 0 0 0 0 0 3.3241 2.2120 -1.9637 H 0 0 0 0 0 0 3.2418 -2.6596 -0.1661 H 0 0 0 0 0 0 2.5038 -1.6595 -1.4006 H 0 0 0 0 0 0 3.8491 -3.4099 -2.1700 H 0 0 0 0 0 0 5.8313 1.7218 -1.7065 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 M END > ZINC00014578 > 12_S_19_9_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 35.4999 > 0.000106525 > 1 > 12_S_19_9_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 12_S_19_9_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > ZINC00014578-69 $$$$ ZINC00014578 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.4241 5.4230 -0.1256 C 0 0 0 0 0 0 -0.8789 5.3919 -0.0232 N 0 0 0 0 0 0 2.2587 4.3924 -0.1915 H 0 0 0 0 0 0 -1.5477 4.1561 0.1115 C 0 0 0 0 0 0 -2.7699 4.0616 0.2102 O 0 0 0 0 0 0 -0.6913 2.9209 0.1278 C 0 0 0 0 0 0 0.6567 3.0646 0.0154 C 0 0 0 0 0 0 1.2552 4.3045 -0.1164 N 0 0 0 0 0 0 1.2391 1.8058 0.0501 N 0 0 0 0 0 0 0.1817 0.9752 0.1725 C 0 0 0 0 0 0 -1.0124 1.5692 0.2256 N 0 0 0 0 0 0 2.6490 1.4740 -0.0828 C 0 0 2 0 0 0 3.2390 2.2991 0.3181 H 0 0 0 0 0 0 3.0572 1.2202 -1.5369 C 0 0 0 0 0 0 4.3665 0.4284 -1.4892 C 0 0 2 0 0 0 4.6104 0.0076 -2.4663 H 0 0 0 0 0 0 4.1994 -0.6722 -0.4159 C 0 0 1 0 0 0 5.1599 -0.9084 0.0445 H 0 0 0 0 0 0 3.1009 -0.0053 0.8686 S 0 0 0 0 0 0 3.6049 -1.9781 -0.9770 C 0 0 0 0 0 0 4.5102 -2.5937 -1.8726 O 0 0 0 0 0 0 5.3987 1.3287 -1.1238 O 0 0 0 0 0 0 0.9547 6.3715 -0.2282 H 0 0 0 0 0 0 0.2858 -0.0994 0.2136 H 0 0 0 0 0 0 2.2949 0.6242 -2.0403 H 0 0 0 0 0 0 3.1558 2.1489 -2.1004 H 0 0 0 0 0 0 3.4011 -2.6721 -0.1600 H 0 0 0 0 0 0 2.6560 -1.7923 -1.4820 H 0 0 0 0 0 0 4.1665 -3.4394 -2.1256 H 0 0 0 0 0 0 6.2215 0.8588 -1.1300 H 0 0 0 0 0 0 1 23 1 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 2 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 M END > ZINC00014578 > 12_S_19_9_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 46.0964 > 9.07409e-05 > 1 > 12_S_19_9_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 12_S_19_9_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > ZINC00014578-70 $$$$ ZINC00014578 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.5301 5.2642 -0.4150 C 0 0 0 0 0 0 -0.8006 5.2488 -0.3011 N 0 0 0 0 0 0 -3.0131 3.1266 0.2623 H 0 0 0 0 0 0 -1.4275 4.0852 -0.0442 C 0 0 0 0 0 0 -2.7804 4.0256 0.0747 O 0 0 0 0 0 0 -0.6639 2.9145 0.0963 C 0 0 0 0 0 0 0.7377 3.0808 -0.0476 C 0 0 0 0 0 0 1.3891 4.2455 -0.3135 N 0 0 0 0 0 0 1.2675 1.8070 0.1275 N 0 0 0 0 0 0 0.1877 1.0217 0.3472 C 0 0 0 0 0 0 -1.0152 1.6004 0.3437 N 0 0 0 0 0 0 2.6744 1.4365 0.0534 C 0 0 2 0 0 0 3.2599 2.2157 0.5457 H 0 0 0 0 0 0 3.1719 1.2741 -1.3888 C 0 0 0 0 0 0 4.4401 0.4142 -1.3276 C 0 0 2 0 0 0 4.7278 0.0516 -2.3158 H 0 0 0 0 0 0 4.1495 -0.7556 -0.3613 C 0 0 1 0 0 0 5.0727 -1.0885 0.1161 H 0 0 0 0 0 0 3.0254 -0.1220 0.9205 S 0 0 0 0 0 0 3.4960 -1.9701 -1.0515 C 0 0 0 0 0 0 4.3608 -2.5556 -2.0058 O 0 0 0 0 0 0 5.4997 1.2111 -0.8237 O 0 0 0 0 0 0 0.9694 6.2297 -0.6217 H 0 0 0 0 0 0 0.2829 -0.0422 0.5155 H 0 0 0 0 0 0 2.4202 0.7569 -1.9863 H 0 0 0 0 0 0 3.3460 2.2393 -1.8666 H 0 0 0 0 0 0 3.2493 -2.7243 -0.3027 H 0 0 0 0 0 0 2.5612 -1.6867 -1.5364 H 0 0 0 0 0 0 3.9966 -3.3825 -2.2880 H 0 0 0 0 0 0 5.8130 1.7819 -1.5097 H 0 0 0 0 0 0 1 23 1 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 2 4 2 0 0 0 3 5 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 M END > ZINC00014578 > 12_S_19_9_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > -14.7183 > 0.000131291 > 1 > 12_S_19_9_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 12_S_19_9_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > ZINC00014578-71 $$$$ ZINC00014579 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 2.5050 -4.2853 -0.1447 C 0 0 0 0 0 0 1.4837 -3.4129 -0.3149 C 0 0 0 0 0 0 1.1037 -2.9169 -1.5581 N 0 0 0 0 0 0 1.8409 -3.3106 -2.7022 C 0 0 0 0 0 0 1.6162 -2.8923 -3.8353 O 0 0 0 0 0 0 2.8792 -4.2120 -2.5097 N 0 0 0 0 0 0 3.3964 -4.4958 -3.3259 H 0 0 0 0 0 0 3.2760 -4.7480 -1.2902 C 0 0 0 0 0 0 4.2128 -5.5395 -1.2462 O 0 0 0 0 0 0 0.0250 -1.9608 -1.7574 C 0 0 2 0 0 0 -0.4141 -2.1567 -2.7383 H 0 0 0 0 0 0 0.5058 -0.5019 -1.6573 C 0 0 0 0 0 0 0.1714 -0.0008 -0.2508 C 0 0 2 0 0 0 0.8832 -0.4197 0.4621 H 0 0 0 0 0 0 -1.2435 -0.4983 0.0796 C 0 0 1 0 0 0 -1.9709 0.0884 -0.4847 H 0 0 0 0 0 0 -1.3360 -2.1880 -0.5618 S 0 0 0 0 0 0 -1.5881 -0.4528 1.5798 C 0 0 0 0 0 0 -1.5524 0.8796 2.0630 O 0 0 0 0 0 0 0.2364 1.4070 -0.1873 O 0 0 0 0 0 0 2.7583 -4.6448 0.8421 H 0 0 0 0 0 0 0.9601 -3.0999 0.5748 H 0 0 0 0 0 0 -0.0400 0.0959 -2.3889 H 0 0 0 0 0 0 1.5647 -0.3870 -1.8921 H 0 0 0 0 0 0 -2.5868 -0.8612 1.7414 H 0 0 0 0 0 0 -0.8932 -1.0671 2.1541 H 0 0 0 0 0 0 -1.8954 0.8934 2.9465 H 0 0 0 0 0 0 -0.2374 1.6630 0.6011 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 M END > ZINC00014579 > 10_S_17_3_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > -4.33586 > 0.000115094 > 1 > 10_S_17_3_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > 10_S_17_3_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > ZINC00014579-72 $$$$ ZINC00014717 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 2.2236 0.9218 -0.3366 C 0 0 0 0 0 0 1.2248 1.5197 0.5515 N 0 0 2 0 0 0 -0.0021 0.8657 0.4601 N 0 0 0 0 0 0 -1.0766 1.5047 -0.0286 C 0 0 0 0 0 0 -1.0395 2.6747 -0.4082 O 0 0 0 0 0 0 -2.3666 0.7426 -0.0244 C 0 0 0 0 0 0 -3.5853 1.4123 0.1913 C 0 0 0 0 0 0 -4.7804 0.6729 0.1677 C 0 0 0 0 0 0 -4.7297 -0.7127 -0.0866 C 0 0 0 0 0 0 -3.5560 -1.3568 -0.3127 N 0 0 0 0 0 0 -2.4152 -0.6384 -0.2932 C 0 0 0 0 0 0 -6.0024 -1.5239 -0.1161 C 0 0 0 0 0 0 -7.1063 -1.0255 0.1153 O 0 0 0 0 0 0 -5.8301 -2.8187 -0.4126 N 0 0 0 0 0 0 -6.9046 -3.7062 -0.5249 N 0 0 1 0 0 0 -6.8338 -4.7667 0.4816 C 0 0 0 0 0 0 2.3971 -0.1222 -0.0732 H 0 0 0 0 0 0 1.8952 0.9816 -1.3755 H 0 0 0 0 0 0 3.1669 1.4613 -0.2440 H 0 0 0 0 0 0 1.0698 2.4994 0.3029 H 0 0 0 0 0 0 -0.0753 -0.0642 0.8439 H 0 0 0 0 0 0 -3.6065 2.4770 0.3779 H 0 0 0 0 0 0 -5.7311 1.1605 0.3371 H 0 0 0 0 0 0 -1.5123 -1.1969 -0.4936 H 0 0 0 0 0 0 -4.8821 -3.1169 -0.6068 H 0 0 0 0 0 0 -7.7670 -3.1686 -0.4170 H 0 0 0 0 0 0 -7.6850 -5.4389 0.3679 H 0 0 0 0 0 0 -5.9182 -5.3475 0.3631 H 0 0 0 0 0 0 -6.8626 -4.3421 1.4863 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 M END > ZINC00014717 > 3.57233 > 9.36443e-05 > 1 > 2_R_3_1_20 > 15_R_14_16_26 > 2_R_3_1_20 > 15_R_14_16_26 > ZINC00014717-73 $$$$ ZINC00014754 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 1.9784 4.2050 -0.4442 C 0 0 0 0 0 0 2.3571 5.4451 -0.7643 N 0 0 0 0 0 0 2.8872 5.2260 -2.0299 C 0 0 0 0 0 0 3.4883 6.0645 -2.9843 C 0 0 0 0 0 0 3.9306 5.5371 -4.1447 N 0 0 0 0 0 0 3.8103 4.2300 -4.4220 N 0 0 0 0 0 0 3.2483 3.3509 -3.5844 N 0 0 0 0 0 0 2.7991 3.8681 -2.4105 C 0 0 0 0 0 0 2.1716 3.2285 -1.3564 N 0 0 0 0 0 0 1.8632 1.7725 -1.2594 C 0 0 2 0 0 0 2.8155 1.2694 -1.4435 H 0 0 0 0 0 0 0.7457 1.4012 -2.2368 C 0 0 0 0 0 0 -0.4833 1.6625 -1.3955 C 0 0 0 0 0 0 -0.0195 1.1583 -0.0307 C 0 0 1 0 0 0 -0.0815 0.0682 -0.0179 H 0 0 0 0 0 0 1.3564 1.5448 0.0240 O 0 0 0 0 0 0 -0.8038 1.7630 1.1449 C 0 0 0 0 0 0 -0.6008 0.9868 2.3076 O 0 0 0 0 0 0 3.6520 7.3766 -2.7887 N 0 0 0 0 0 0 1.5285 3.9920 0.5162 H 0 0 0 0 0 0 0.7855 1.9710 -3.1658 H 0 0 0 0 0 0 0.8302 0.3396 -2.4752 H 0 0 0 0 0 0 -1.3685 1.1408 -1.7601 H 0 0 0 0 0 0 -0.7014 2.7307 -1.3643 H 0 0 0 0 0 0 -0.5141 2.7994 1.3197 H 0 0 0 0 0 0 -1.8718 1.7576 0.9226 H 0 0 0 0 0 0 -1.0382 1.3985 3.0371 H 0 0 0 0 0 0 3.4595 7.7568 -1.8734 H 0 0 0 0 0 0 4.2355 7.9056 -3.4168 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00014754 > 10_S_16_9_12_11 > 14_R_16_17_13_15 > 2.53314 > 9.10226e-05 > 1 > 10_S_16_9_12_11 > 14_R_16_17_13_15 > 10_S_16_9_12_11 > 14_R_16_17_13_15 > ZINC00014754-74 $$$$ ZINC00014847 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 4.5139 0.2469 -0.2611 C 0 0 0 0 0 0 4.0227 1.4644 -0.0258 N 0 0 0 0 0 0 2.6688 1.1904 0.1094 C 0 0 0 0 0 0 2.4102 -0.1959 -0.0464 C 0 0 0 0 0 0 3.6440 -0.7839 -0.2658 N 0 0 0 0 0 0 3.9045 -2.2354 -0.5032 C 0 0 2 0 0 0 3.2074 -2.5174 -1.2952 H 0 0 0 0 0 0 3.7380 -3.0177 0.8014 C 0 0 0 0 0 0 5.1328 -2.9316 1.3803 C 0 0 0 0 0 0 5.9848 -3.0794 0.1216 C 0 0 1 0 0 0 6.0222 -4.1350 -0.1550 H 0 0 0 0 0 0 5.2477 -2.3660 -0.8746 O 0 0 0 0 0 0 7.4028 -2.5039 0.2671 C 0 0 0 0 0 0 8.2387 -3.0282 -0.7437 O 0 0 0 0 0 0 1.1922 -0.8044 0.0171 N 0 0 0 0 0 0 0.2379 0.0816 0.2596 C 0 0 0 0 0 0 0.3184 1.3921 0.4263 N 0 0 0 0 0 0 1.5299 1.9898 0.3577 C 0 0 0 0 0 0 1.6437 3.3299 0.5233 F 0 0 0 0 0 0 -1.0118 -0.4358 0.3538 N 0 0 0 0 0 0 5.5693 0.0937 -0.4386 H 0 0 0 0 0 0 2.9569 -2.6068 1.4422 H 0 0 0 0 0 0 3.4841 -4.0506 0.5579 H 0 0 0 0 0 0 5.3359 -3.7054 2.1211 H 0 0 0 0 0 0 5.2908 -1.9584 1.8470 H 0 0 0 0 0 0 7.3910 -1.4144 0.2291 H 0 0 0 0 0 0 7.8257 -2.7903 1.2310 H 0 0 0 0 0 0 9.0793 -2.5981 -0.7054 H 0 0 0 0 0 0 -1.7903 0.2043 0.3659 H 0 0 0 0 0 0 -1.1613 -1.3867 0.0579 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 18 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 15 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00014847 > 6_S_12_5_8_7 > 10_R_12_13_9_11 > -48.8485 > 6.06823e-05 > 1 > 6_S_12_5_8_7 > 10_R_12_13_9_11 > 6_S_12_5_8_7 > 10_R_12_13_9_11 > ZINC00014847-75 $$$$ ZINC00014848 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 4.5109 0.2487 -0.2727 C 0 0 0 0 0 0 4.0185 1.4667 -0.0416 N 0 0 0 0 0 0 2.6653 1.1920 0.0982 C 0 0 0 0 0 0 2.4083 -0.1957 -0.0508 C 0 0 0 0 0 0 3.6423 -0.7830 -0.2705 N 0 0 0 0 0 0 3.9040 -2.2353 -0.5018 C 0 0 2 0 0 0 3.2057 -2.5216 -1.2912 H 0 0 0 0 0 0 3.7410 -3.0118 0.8066 C 0 0 0 0 0 0 5.1367 -2.9211 1.3826 C 0 0 0 0 0 0 5.9866 -3.0735 0.1231 C 0 0 1 0 0 0 6.0251 -4.1303 -0.1486 H 0 0 0 0 0 0 5.2467 -2.3659 -0.8752 O 0 0 0 0 0 0 7.4040 -2.4952 0.2634 C 0 0 0 0 0 0 8.2388 -3.0226 -0.7467 O 0 0 0 0 0 0 1.1913 -0.8052 0.0185 N 0 0 0 0 0 0 0.2364 0.0803 0.2594 C 0 0 0 0 0 0 0.3158 1.3917 0.4200 N 0 0 0 0 0 0 1.5259 1.9916 0.3459 C 0 0 0 0 0 0 1.6643 3.7005 0.5499 Cl 0 0 0 0 0 0 -1.0123 -0.4371 0.3593 N 0 0 0 0 0 0 5.5661 0.0962 -0.4521 H 0 0 0 0 0 0 2.9604 -2.5991 1.4469 H 0 0 0 0 0 0 3.4880 -4.0461 0.5683 H 0 0 0 0 0 0 5.3422 -3.6912 2.1266 H 0 0 0 0 0 0 5.2941 -1.9456 1.8446 H 0 0 0 0 0 0 7.3905 -1.4058 0.2205 H 0 0 0 0 0 0 7.8291 -2.7767 1.2278 H 0 0 0 0 0 0 9.0790 -2.5915 -0.7115 H 0 0 0 0 0 0 -1.7911 0.2026 0.3696 H 0 0 0 0 0 0 -1.1618 -1.3894 0.0676 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 18 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 15 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00014848 > 6_S_12_5_8_7 > 10_R_12_13_9_11 > -49.8265 > 5.72426e-05 > 1 > 6_S_12_5_8_7 > 10_R_12_13_9_11 > 6_S_12_5_8_7 > 10_R_12_13_9_11 > ZINC00014848-76 $$$$ ZINC00014849 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 4.5077 0.2482 -0.2777 C 0 0 0 0 0 0 4.0137 1.4663 -0.0509 N 0 0 0 0 0 0 2.6611 1.1903 0.0902 C 0 0 0 0 0 0 2.4056 -0.1979 -0.0535 C 0 0 0 0 0 0 3.6402 -0.7846 -0.2715 N 0 0 0 0 0 0 3.9036 -2.2373 -0.4973 C 0 0 2 0 0 0 3.2040 -2.5282 -1.2840 H 0 0 0 0 0 0 3.7446 -3.0086 0.8148 C 0 0 0 0 0 0 5.1418 -2.9147 1.3867 C 0 0 0 0 0 0 5.9884 -3.0714 0.1254 C 0 0 1 0 0 0 6.0264 -4.1292 -0.1427 H 0 0 0 0 0 0 5.2455 -2.3673 -0.8732 O 0 0 0 0 0 0 7.4060 -2.4923 0.2597 C 0 0 0 0 0 0 8.2379 -3.0228 -0.7512 O 0 0 0 0 0 0 1.1891 -0.8081 0.0186 N 0 0 0 0 0 0 0.2332 0.0771 0.2563 C 0 0 0 0 0 0 0.3114 1.3891 0.4122 N 0 0 0 0 0 0 1.5211 1.9893 0.3353 C 0 0 0 0 0 0 1.6733 3.8750 0.5534 Br 0 0 0 0 0 0 -1.0148 -0.4415 0.3586 N 0 0 0 0 0 0 5.5630 0.0962 -0.4567 H 0 0 0 0 0 0 2.9654 -2.5938 1.4555 H 0 0 0 0 0 0 3.4917 -4.0440 0.5814 H 0 0 0 0 0 0 5.3499 -3.6817 2.1331 H 0 0 0 0 0 0 5.2999 -1.9372 1.8444 H 0 0 0 0 0 0 7.3922 -1.4031 0.2134 H 0 0 0 0 0 0 7.8341 -2.7707 1.2237 H 0 0 0 0 0 0 9.0784 -2.5919 -0.7196 H 0 0 0 0 0 0 -1.7955 0.1960 0.3710 H 0 0 0 0 0 0 -1.1636 -1.3965 0.0752 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 18 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 15 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00014849 > 6_S_12_5_8_7 > 10_R_12_13_9_11 > -49.9506 > 0.000129307 > 1 > 6_S_12_5_8_7 > 10_R_12_13_9_11 > 6_S_12_5_8_7 > 10_R_12_13_9_11 > ZINC00014849-77 $$$$ ZINC00015238 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.4253 2.8505 -6.4178 C 0 0 0 0 0 0 -0.0820 3.7320 -5.6445 C 0 0 0 0 0 0 0.3096 4.7317 -4.6960 C 0 0 0 0 0 0 0.3424 4.5136 -3.3611 C 0 0 0 0 0 0 0.7377 5.5001 -2.4658 N 0 0 0 0 0 0 1.0641 6.7843 -2.9451 C 0 0 0 0 0 0 1.3697 7.6863 -2.1720 O 0 0 0 0 0 0 1.0351 6.9857 -4.2967 N 0 0 0 0 0 0 0.6891 6.0569 -5.1602 C 0 0 0 0 0 0 0.7060 6.4115 -6.4541 N 0 0 0 0 0 0 0.7429 5.2947 -0.9641 C 0 0 2 0 0 0 0.0899 6.0775 -0.5710 H 0 0 0 0 0 0 2.1738 5.3356 -0.3968 C 0 0 2 0 0 0 2.8373 6.0191 -0.9268 H 0 0 0 0 0 0 2.5679 3.8774 -0.4820 C 0 0 2 0 0 0 2.8450 3.6317 -1.5086 H 0 0 0 0 0 0 1.2552 3.1829 -0.1050 C 0 0 1 0 0 0 1.1317 3.1978 0.9797 H 0 0 0 0 0 0 0.2458 4.0131 -0.6851 O 0 0 0 0 0 0 1.1482 1.7478 -0.6452 C 0 0 0 0 0 0 0.0637 1.0767 -0.0326 O 0 0 0 0 0 0 3.6436 3.5872 0.3946 O 0 0 0 0 0 0 2.1141 5.7080 0.8871 F 0 0 0 0 0 0 -0.7308 2.0767 -7.0870 H 0 0 0 0 0 0 0.0437 3.5398 -3.0031 H 0 0 0 0 0 0 0.9731 7.3578 -6.6796 H 0 0 0 0 0 0 0.4367 5.7572 -7.1714 H 0 0 0 0 0 0 2.0617 1.2007 -0.4062 H 0 0 0 0 0 0 1.0422 1.7378 -1.7299 H 0 0 0 0 0 0 0.0325 0.1861 -0.3476 H 0 0 0 0 0 0 3.4670 4.0287 1.2157 H 0 0 0 0 0 0 1 2 3 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC00015238 > 11_S_19_5_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 10.664 > 0.00011842 > 1 > 11_S_19_5_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 11_S_19_5_13_12 > 13_S_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC00015238-78 $$$$ ZINC00015262 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.4215 3.8089 -3.9260 C 0 0 0 0 0 0 2.9990 3.5514 -4.3928 C 0 0 0 0 0 0 2.0050 3.1679 -3.5516 C 0 0 0 0 0 0 0.6984 2.9260 -3.9605 N 0 0 0 0 0 0 0.3766 3.0529 -5.3296 C 0 0 0 0 0 0 -0.7348 2.8173 -5.7977 O 0 0 0 0 0 0 1.3936 3.4531 -6.1814 N 0 0 0 0 0 0 1.1604 3.5541 -7.1553 H 0 0 0 0 0 0 2.7047 3.7237 -5.8151 C 0 0 0 0 0 0 3.5114 4.0710 -6.6735 O 0 0 0 0 0 0 -0.3768 2.5217 -3.0712 C 0 0 1 0 0 0 -1.3837 2.5264 -3.4993 H 0 0 0 0 0 0 -0.1171 1.2014 -2.3236 C 0 0 1 0 0 0 0.9484 1.0872 -2.1164 H 0 0 0 0 0 0 -0.7979 1.8494 -1.0977 C 0 0 2 0 0 0 -1.8785 1.7103 -1.1777 H 0 0 0 0 0 0 -0.4221 3.2157 -1.7003 C 0 0 2 0 0 0 0.5115 3.6114 -1.3048 H 0 0 0 0 0 0 -1.3854 4.1320 -1.6108 F 0 0 0 0 0 0 -0.3079 1.4525 0.2891 C 0 0 0 0 0 0 -0.9542 2.2381 1.2670 O 0 0 0 0 0 0 -0.6854 -0.0925 -2.8858 C 0 0 0 0 0 0 -0.3923 -1.1350 -1.9783 O 0 0 0 0 0 0 4.7113 4.8353 -4.1550 H 0 0 0 0 0 0 4.5380 3.6550 -2.8535 H 0 0 0 0 0 0 5.1129 3.1417 -4.4424 H 0 0 0 0 0 0 2.2600 3.0380 -2.5120 H 0 0 0 0 0 0 -0.5206 0.3991 0.4781 H 0 0 0 0 0 0 0.7716 1.5798 0.3777 H 0 0 0 0 0 0 -0.7321 1.9068 2.1242 H 0 0 0 0 0 0 -1.7647 -0.0206 -3.0298 H 0 0 0 0 0 0 -0.2445 -0.3180 -3.8581 H 0 0 0 0 0 0 -0.7649 -1.9389 -2.3113 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 15 1 0 0 0 13 22 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 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 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC00015262 > 11_S_4_17_13_12 > 13_R_22_11_15_14 > 15_S_17_20_13_16 > 17_S_19_11_15_18 > -18.127 > 7.69499e-05 > 1 > 11_S_4_17_13_12 > 13_R_22_11_15_14 > 15_S_17_20_13_16 > 17_S_19_11_15_18 > 11_S_4_17_13_12 > 13_R_22_11_15_14 > 15_S_17_20_13_16 > 17_S_19_11_15_18 > ZINC00015262-79 $$$$ ZINC00015264 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.1382 5.9869 3.2391 C 0 0 0 0 0 0 1.9364 5.4923 1.9976 C 0 0 0 0 0 0 2.6976 4.4541 1.4722 N 0 0 0 0 0 0 3.6982 3.8647 2.2769 C 0 0 0 0 0 0 4.3616 2.9101 1.8810 O 0 0 0 0 0 0 3.8934 4.3792 3.5297 N 0 0 0 0 0 0 3.1887 5.3737 4.0155 C 0 0 0 0 0 0 3.4774 5.7871 5.2539 N 0 0 0 0 0 0 2.4568 3.9394 0.1055 C 0 0 1 0 0 0 3.2315 3.2633 -0.2679 H 0 0 0 0 0 0 1.0610 3.3316 -0.1078 C 0 0 1 0 0 0 0.3213 3.8694 0.4876 H 0 0 0 0 0 0 1.0999 3.9377 -1.5286 C 0 0 2 0 0 0 1.6185 3.2453 -2.1958 H 0 0 0 0 0 0 2.1135 4.9645 -0.9879 C 0 0 2 0 0 0 1.6452 5.8983 -0.6851 H 0 0 0 0 0 0 3.1291 5.2095 -1.8149 F 0 0 0 0 0 0 -0.2146 4.3949 -2.1484 C 0 0 0 0 0 0 0.0356 5.0612 -3.3669 O 0 0 0 0 0 0 0.8794 1.8305 0.0543 C 0 0 0 0 0 0 -0.4559 1.5084 -0.2784 O 0 0 0 0 0 0 1.5234 6.7988 3.5990 H 0 0 0 0 0 0 1.1401 5.9374 1.4238 H 0 0 0 0 0 0 4.2275 5.3133 5.7364 H 0 0 0 0 0 0 2.9869 6.5509 5.6903 H 0 0 0 0 0 0 -0.8616 3.5365 -2.3357 H 0 0 0 0 0 0 -0.7572 5.0611 -1.4768 H 0 0 0 0 0 0 -0.7862 5.2139 -3.8085 H 0 0 0 0 0 0 1.0870 1.5254 1.0813 H 0 0 0 0 0 0 1.5651 1.2777 -0.5898 H 0 0 0 0 0 0 -0.5660 0.5718 -0.1980 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 20 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC00015264 > 9_S_3_15_11_10 > 11_R_20_9_13_12 > 13_S_15_18_11_14 > 15_S_17_9_13_16 > -8.27849 > 0.000117381 > 1 > 9_S_3_15_11_10 > 11_R_20_9_13_12 > 13_S_15_18_11_14 > 15_S_17_9_13_16 > 9_S_3_15_11_10 > 11_R_20_9_13_12 > 13_S_15_18_11_14 > 15_S_17_9_13_16 > ZINC00015264-80 $$$$ ZINC00015954 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.3103 1.3318 0.1108 C 0 0 0 0 0 0 -0.9031 1.3311 1.4047 O 0 0 0 0 0 0 -0.0892 0.9552 2.4454 C 0 0 0 0 0 0 -0.8484 1.0090 3.7010 C 0 0 0 0 0 0 -0.1947 0.6715 4.8237 C 0 0 0 0 0 0 1.1363 0.2949 4.7676 N 0 0 0 0 0 0 1.8359 0.2480 3.5229 C 0 0 0 0 0 0 3.0139 -0.1052 3.4972 O 0 0 0 0 0 0 1.1398 0.6071 2.3606 N 0 0 0 0 0 0 1.8836 -0.0966 6.0236 C 0 0 2 0 0 0 2.8904 0.3143 5.9186 H 0 0 0 0 0 0 1.8639 -1.6219 6.2596 C 0 0 0 0 0 0 0.8740 -1.7507 7.4042 C 0 0 2 0 0 0 -0.1461 -1.7655 7.0169 H 0 0 0 0 0 0 1.1180 -0.4501 8.1743 C 0 0 1 0 0 0 2.0582 -0.5150 8.7254 H 0 0 0 0 0 0 1.2503 0.4996 7.1203 O 0 0 0 0 0 0 -0.0440 -0.0502 9.0978 C 0 0 0 0 0 0 0.3758 0.9465 10.0119 O 0 0 0 0 0 0 1.1261 -2.9165 8.1679 O 0 0 0 0 0 0 1.4773 -2.3067 5.1811 F 0 0 0 0 0 0 3.0854 -2.0035 6.6431 F 0 0 0 0 0 0 0.0364 0.3365 -0.1735 H 0 0 0 0 0 0 0.5288 2.0275 0.0530 H 0 0 0 0 0 0 -1.0500 1.6458 -0.6253 H 0 0 0 0 0 0 -1.8831 1.3165 3.6667 H 0 0 0 0 0 0 -0.7167 0.7032 5.7678 H 0 0 0 0 0 0 -0.9002 0.2971 8.5183 H 0 0 0 0 0 0 -0.3719 -0.9174 9.6732 H 0 0 0 0 0 0 -0.3636 1.2198 10.5336 H 0 0 0 0 0 0 2.0662 -3.0280 8.2003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 9 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00015954 > 10_S_17_6_12_11 > 13_S_20_12_15_14 > 15_S_17_13_18_16 > 27.8395 > 6.61898e-05 > 1 > 10_S_17_6_12_11 > 13_S_20_12_15_14 > 15_S_17_13_18_16 > 10_S_17_6_12_11 > 13_S_20_12_15_14 > 15_S_17_13_18_16 > ZINC00015954-81 $$$$ ZINC00016384 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.3815 0.3452 -0.2992 C 0 0 0 0 0 0 0.8947 0.4871 -0.0080 C 0 0 0 0 0 0 0.2038 -0.4755 0.3103 O 0 0 0 0 0 0 0.3616 1.8199 -0.1354 N 0 0 0 0 0 0 -0.9003 2.2563 0.0583 C 0 0 0 0 0 0 -2.0322 1.4560 0.4948 C 0 0 0 0 0 0 -3.2168 2.0928 0.6265 C 0 0 0 0 0 0 -3.3761 3.4453 0.3677 N 0 0 0 0 0 0 -2.2576 4.1949 -0.0514 C 0 0 0 0 0 0 -2.3402 5.3955 -0.2895 O 0 0 0 0 0 0 -1.0661 3.5392 -0.1846 N 0 0 0 0 0 0 -4.7230 4.0243 0.5322 C 0 0 2 0 0 0 -5.4130 3.2792 0.9290 H 0 0 0 0 0 0 -5.3581 4.5670 -0.7631 C 0 0 0 0 0 0 -6.4125 5.4225 -0.3369 O 0 0 0 0 0 0 -5.9355 6.2468 0.7168 C 0 0 1 0 0 0 -6.8012 6.4568 1.3458 H 0 0 0 0 0 0 -4.7465 5.3626 1.7474 S 0 0 0 0 0 0 -5.4167 7.6041 0.1982 C 0 0 0 0 0 0 -4.1946 7.5141 -0.5094 O 0 0 0 0 0 0 2.6018 0.6465 -1.3231 H 0 0 0 0 0 0 2.9663 0.9601 0.3847 H 0 0 0 0 0 0 2.6928 -0.6925 -0.1751 H 0 0 0 0 0 0 1.0044 2.5443 -0.4111 H 0 0 0 0 0 0 -2.0049 0.4020 0.7219 H 0 0 0 0 0 0 -4.0628 1.5047 0.9507 H 0 0 0 0 0 0 -4.6551 5.1266 -1.3786 H 0 0 0 0 0 0 -5.7505 3.7614 -1.3836 H 0 0 0 0 0 0 -6.1645 8.0800 -0.4368 H 0 0 0 0 0 0 -5.2579 8.2713 1.0461 H 0 0 0 0 0 0 -3.6367 6.8385 -0.1258 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00016384 > 12_S_18_8_14_13 > 16_S_18_15_19_17 > -27.1729 > 0.000126821 > 1 > 12_S_18_8_14_13 > 16_S_18_15_19_17 > 12_S_18_8_14_13 > 16_S_18_15_19_17 > ZINC00016384-82 $$$$ ZINC00017098 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 3.9589 2.7313 -0.0161 C 0 0 0 0 0 0 2.6499 3.5021 -0.0361 C 0 0 0 0 0 0 2.6682 4.9088 0.0202 C 0 0 0 0 0 0 1.4495 5.6170 0.0001 C 0 0 0 0 0 0 0.2576 4.9880 -0.0757 N 0 0 0 0 0 0 0.2390 3.6416 -0.1224 C 0 0 0 0 0 0 1.4036 2.8370 -0.1071 C 0 0 0 0 0 0 1.3532 1.4875 -0.1825 N 0 0 0 0 0 0 0.3007 0.8797 0.5275 O 0 0 0 0 0 0 1.4769 7.0917 0.0597 C 0 0 0 0 0 0 0.4075 7.8076 0.0408 N 0 0 0 0 0 0 0.5573 9.1611 0.0993 N 0 0 0 0 0 0 -0.4614 10.0508 0.0913 C 0 0 0 0 0 0 -0.2502 11.6839 0.1574 S 0 0 0 0 0 0 -1.6687 9.4683 0.0241 N 0 0 0 0 0 0 4.0608 2.1315 -0.9208 H 0 0 0 0 0 0 4.8163 3.4019 0.0403 H 0 0 0 0 0 0 3.9944 2.0685 0.8490 H 0 0 0 0 0 0 3.6071 5.4396 0.0792 H 0 0 0 0 0 0 -0.7423 3.1949 -0.1893 H 0 0 0 0 0 0 2.2214 0.9834 -0.0485 H 0 0 0 0 0 0 -0.2442 0.4305 -0.1081 H 0 0 0 0 0 0 2.4532 7.5744 0.1218 H 0 0 0 0 0 0 1.5008 9.5222 0.1511 H 0 0 0 0 0 0 -1.7010 8.4586 -0.0111 H 0 0 0 0 0 0 -2.4947 10.0449 0.0141 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 M END > ZINC00017098 > -11.2383 > 8.83529e-05 > 1 > ZINC00017098-83 $$$$ ZINC00017142 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.9809 1.2572 2.4625 C 0 0 0 0 0 0 -3.7403 0.3465 3.1104 C 0 0 0 0 0 0 -3.5636 -1.0162 2.9338 N 0 0 0 0 0 0 -2.5792 -1.4881 2.0459 C 0 0 0 0 0 0 -2.4122 -2.6892 1.8577 O 0 0 0 0 0 0 -1.8209 -0.5547 1.3994 N 0 0 0 0 0 0 -1.9707 0.7456 1.5632 C 0 0 0 0 0 0 -1.1793 1.6024 0.8877 N 0 0 0 0 0 0 -0.1429 1.2035 -0.0394 C 0 0 0 0 0 0 0.5289 2.3006 -0.6141 O 0 0 0 0 0 0 -4.4098 -2.0415 3.6491 C 0 0 2 0 0 0 -3.7451 -2.8760 3.8866 H 0 0 0 0 0 0 -5.6454 -2.4608 2.8194 C 0 0 0 0 0 0 -6.7743 -1.7834 3.5752 C 0 0 2 0 0 0 -6.8710 -0.7470 3.2475 H 0 0 0 0 0 0 -6.2516 -1.8206 5.0130 C 0 0 1 0 0 0 -6.3206 -2.8357 5.4094 H 0 0 0 0 0 0 -4.8838 -1.4686 4.8348 O 0 0 0 0 0 0 -6.9331 -0.8092 5.9475 C 0 0 0 0 0 0 -6.6206 -1.1116 7.2942 O 0 0 0 0 0 0 -8.0054 -2.4645 3.3988 O 0 0 0 0 0 0 -5.5832 -2.0524 1.5499 F 0 0 0 0 0 0 -5.7696 -3.7897 2.8816 F 0 0 0 0 0 0 -3.1480 2.3104 2.6340 H 0 0 0 0 0 0 -4.5002 0.7109 3.7851 H 0 0 0 0 0 0 -1.2495 2.6026 0.9829 H 0 0 0 0 0 0 -0.5863 0.5957 -0.8306 H 0 0 0 0 0 0 0.5776 0.5700 0.4818 H 0 0 0 0 0 0 1.1894 1.9689 -1.2075 H 0 0 0 0 0 0 -6.6362 0.2118 5.7046 H 0 0 0 0 0 0 -8.0164 -0.8697 5.8299 H 0 0 0 0 0 0 -7.0222 -0.4685 7.8594 H 0 0 0 0 0 0 -7.8111 -3.3887 3.3200 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00017142 > 11_S_18_3_13_12 > 14_S_21_13_16_15 > 16_S_18_14_19_17 > 6.62815 > 5.44133e-05 > 1 > 11_S_18_3_13_12 > 14_S_21_13_16_15 > 16_S_18_14_19_17 > 11_S_18_3_13_12 > 14_S_21_13_16_15 > 16_S_18_14_19_17 > ZINC00017142-84 $$$$ ZINC00017145 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.8696 7.6980 2.7306 C 0 0 0 0 0 0 2.1546 6.3239 3.1185 N 0 0 0 0 0 0 1.9578 5.2597 2.3143 C 0 0 0 0 0 0 2.2674 3.9302 2.7915 C 0 0 0 0 0 0 2.0492 2.9074 1.9359 C 0 0 0 0 0 0 1.5584 3.1120 0.6568 N 0 0 0 0 0 0 1.2565 4.4156 0.2200 C 0 0 0 0 0 0 0.8049 4.6219 -0.9026 O 0 0 0 0 0 0 1.4827 5.4370 1.0973 N 0 0 0 0 0 0 1.3078 1.9769 -0.3060 C 0 0 2 0 0 0 1.5818 2.3492 -1.2965 H 0 0 0 0 0 0 -0.1458 1.4551 -0.2294 C 0 0 0 0 0 0 0.0384 0.1167 0.4627 C 0 0 2 0 0 0 0.0730 0.2596 1.5440 H 0 0 0 0 0 0 1.4188 -0.3075 -0.0435 C 0 0 1 0 0 0 1.3535 -0.6235 -1.0867 H 0 0 0 0 0 0 2.1473 0.9124 0.0425 O 0 0 0 0 0 0 2.0943 -1.3811 0.8236 C 0 0 0 0 0 0 3.2032 -1.9288 0.1356 O 0 0 0 0 0 0 -0.9960 -0.7933 0.1269 O 0 0 0 0 0 0 -0.6029 1.2816 -1.4729 F 0 0 0 0 0 0 -0.9538 2.2627 0.4614 F 0 0 0 0 0 0 2.4600 7.9771 1.8565 H 0 0 0 0 0 0 0.8149 7.8106 2.4752 H 0 0 0 0 0 0 2.1047 8.3877 3.5411 H 0 0 0 0 0 0 2.5247 6.2246 4.0507 H 0 0 0 0 0 0 2.6572 3.7262 3.7777 H 0 0 0 0 0 0 2.2738 1.9077 2.2757 H 0 0 0 0 0 0 2.4040 -0.9711 1.7855 H 0 0 0 0 0 0 1.3893 -2.1891 1.0261 H 0 0 0 0 0 0 3.6258 -2.5707 0.6865 H 0 0 0 0 0 0 -1.2575 -0.6099 -0.7654 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 9 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00017145 > 10_S_17_6_12_11 > 13_S_20_12_15_14 > 15_S_17_13_18_16 > 13.1423 > 5.65961e-05 > 1 > 10_S_17_6_12_11 > 13_S_20_12_15_14 > 15_S_17_13_18_16 > 10_S_17_6_12_11 > 13_S_20_12_15_14 > 15_S_17_13_18_16 > ZINC00017145-85 $$$$ 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 > ZINC00018094-86 $$$$ 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 > ZINC00018095-87 $$$$ ZINC00018468 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 2.3072 -3.4976 2.0276 C 0 0 0 0 0 0 1.1704 -2.5961 2.4782 C 0 0 0 0 0 0 1.1273 -1.2687 2.1970 C 0 0 0 0 0 0 0.0983 -0.4242 2.6011 N 0 0 0 0 0 0 -0.9782 -0.9727 3.3381 C 0 0 0 0 0 0 -1.9433 -0.3175 3.7247 O 0 0 0 0 0 0 -0.9265 -2.3271 3.6236 N 0 0 0 0 0 0 -1.6937 -2.7127 4.1487 H 0 0 0 0 0 0 0.0831 -3.2008 3.2464 C 0 0 0 0 0 0 0.0064 -4.3847 3.5641 O 0 0 0 0 0 0 0.0354 1.0008 2.2905 C 0 0 2 0 0 0 -0.3767 1.4718 3.1864 H 0 0 0 0 0 0 -0.8921 1.3136 1.0993 C 0 0 0 0 0 0 -0.1848 1.0855 -0.2442 C 0 0 2 0 0 0 -0.0133 0.0169 -0.3831 H 0 0 0 0 0 0 1.1696 1.8396 -0.2829 C 0 0 1 0 0 0 0.9944 2.9149 -0.2062 H 0 0 0 0 0 0 1.9557 1.3882 0.8167 O 0 0 0 0 0 0 1.4040 1.6921 2.0940 C 0 0 0 0 0 0 2.0009 1.5318 -1.5443 C 0 0 0 0 0 0 3.0003 2.5173 -1.7295 O 0 0 0 0 0 0 -1.0653 1.5433 -1.2542 O 0 0 0 0 0 0 2.7878 -3.9560 2.8929 H 0 0 0 0 0 0 1.9236 -4.2977 1.3932 H 0 0 0 0 0 0 3.0671 -2.9536 1.4670 H 0 0 0 0 0 0 1.9484 -0.8688 1.6263 H 0 0 0 0 0 0 -1.1902 2.3612 1.1644 H 0 0 0 0 0 0 -1.8170 0.7382 1.1517 H 0 0 0 0 0 0 2.1045 1.3900 2.8734 H 0 0 0 0 0 0 1.2969 2.7746 2.1838 H 0 0 0 0 0 0 2.4500 0.5399 -1.4778 H 0 0 0 0 0 0 1.3688 1.5394 -2.4322 H 0 0 0 0 0 0 3.6024 2.2294 -2.3986 H 0 0 0 0 0 0 -0.6813 1.3917 -2.1037 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 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 > ZINC00018468 > 11_R_4_19_13_12 > 14_R_22_16_13_15 > 16_S_18_14_20_17 > -9.4104 > 0.000149347 > 1 > 11_R_4_19_13_12 > 14_R_22_16_13_15 > 16_S_18_14_20_17 > 11_R_4_19_13_12 > 14_R_22_16_13_15 > 16_S_18_14_20_17 > ZINC00018468-88 $$$$ ZINC00018469 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.0618 -1.2947 2.2124 C 0 0 0 0 0 0 1.1019 -2.6236 2.4957 C 0 0 0 0 0 0 0.0139 -3.2042 3.2999 C 0 0 0 0 0 0 -0.1039 -4.3760 3.6482 O 0 0 0 0 0 0 -0.9722 -2.3081 3.6893 N 0 0 0 0 0 0 -1.7345 -2.6759 4.2348 H 0 0 0 0 0 0 -1.0120 -0.9568 3.3944 C 0 0 0 0 0 0 -1.9594 -0.2859 3.7956 O 0 0 0 0 0 0 0.0554 -0.4309 2.6319 N 0 0 0 0 0 0 0.0063 0.9925 2.3092 C 0 0 2 0 0 0 -0.3877 1.4776 3.2058 H 0 0 0 0 0 0 -0.9335 1.3063 1.1279 C 0 0 0 0 0 0 -0.2472 1.0642 -0.2244 C 0 0 2 0 0 0 -0.0904 -0.0067 -0.3622 H 0 0 0 0 0 0 1.1156 1.8013 -0.2849 C 0 0 1 0 0 0 0.9549 2.8791 -0.2108 H 0 0 0 0 0 0 1.9095 1.3444 0.8069 O 0 0 0 0 0 0 1.3803 1.6656 2.0892 C 0 0 0 0 0 0 1.9268 1.4777 -1.5553 C 0 0 0 0 0 0 2.9361 2.4498 -1.7554 O 0 0 0 0 0 0 -1.1366 1.5285 -1.2231 O 0 0 0 0 0 0 2.2159 -3.4339 1.9977 C 0 0 0 0 0 0 2.4182 -4.7538 2.1640 C 0 0 0 0 0 0 4.0405 -5.5409 1.3499 Br 0 0 0 0 0 0 1.8716 -0.9022 1.6202 H 0 0 0 0 0 0 -1.2206 2.3571 1.1907 H 0 0 0 0 0 0 -1.8635 0.7408 1.1964 H 0 0 0 0 0 0 2.0878 1.3605 2.8611 H 0 0 0 0 0 0 1.2880 2.7500 2.1720 H 0 0 0 0 0 0 2.3644 0.4805 -1.4909 H 0 0 0 0 0 0 1.2843 1.4904 -2.4356 H 0 0 0 0 0 0 3.5285 2.1514 -2.4287 H 0 0 0 0 0 0 -0.7587 1.3879 -2.0774 H 0 0 0 0 0 0 2.9756 -2.9218 1.4260 H 0 0 0 0 0 0 1.8061 -5.4699 2.6922 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 22 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 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 19 1 0 0 0 17 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 32 1 0 0 0 21 33 1 0 0 0 22 23 2 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 M END > ZINC00018469 > 10_R_9_18_12_11 > 13_R_21_15_12_14 > 15_S_17_13_19_16 > -2.03225 > 7.4642e-05 > 1 > 10_R_9_18_12_11 > 13_R_21_15_12_14 > 15_S_17_13_19_16 > 10_R_9_18_12_11 > 13_R_21_15_12_14 > 15_S_17_13_19_16 > ZINC00018469-89 $$$$ ZINC00019232 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.1828 2.0184 0.0638 C 0 0 0 0 0 0 -0.0776 1.1813 -0.0265 C 0 0 0 0 0 0 -0.0686 -0.1280 0.2949 C 0 0 0 0 0 0 -1.2437 -1.0931 0.2933 C 0 0 0 0 0 0 -1.0903 -2.1094 -0.7457 N 0 0 0 0 0 0 -0.2766 -3.2300 -0.6129 C 0 0 0 0 0 0 -0.2712 -4.0135 -1.6843 C 0 0 0 0 0 0 0.5200 -5.2306 -1.7539 C 0 0 0 0 0 0 0.5800 -6.0059 -2.7049 O 0 0 0 0 0 0 1.2244 -5.4459 -0.6136 N 0 0 0 0 0 0 1.7889 -6.2775 -0.6120 H 0 0 0 0 0 0 1.1967 -4.5928 0.5094 C 0 0 0 0 0 0 0.4771 -3.5120 0.5338 N 0 0 0 0 0 0 1.9890 -5.0086 1.5522 N 0 0 0 0 0 0 -1.2661 -3.4792 -3.0059 S 0 0 0 0 0 0 -1.7350 -2.0401 -1.9901 C 0 0 0 0 0 0 -2.5091 -1.1714 -2.3911 O 0 0 0 0 0 0 -1.3008 1.9513 -0.4948 C 0 0 0 0 0 0 1.4364 2.4276 -0.9146 H 0 0 0 0 0 0 1.0361 2.8493 0.7543 H 0 0 0 0 0 0 2.0340 1.4340 0.4149 H 0 0 0 0 0 0 0.8666 -0.5773 0.5989 H 0 0 0 0 0 0 -1.2887 -1.5797 1.2675 H 0 0 0 0 0 0 -2.1992 -0.5837 0.1841 H 0 0 0 0 0 0 2.5579 -5.8404 1.5713 H 0 0 0 0 0 0 2.0447 -4.4790 2.4105 H 0 0 0 0 0 0 -2.1423 1.3147 -0.7606 H 0 0 0 0 0 0 -1.6280 2.6468 0.2782 H 0 0 0 0 0 0 -1.0557 2.5297 -1.3859 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00019232 > -15.3656 > 4.56371e-05 > 1 > ZINC00019232-90 $$$$ ZINC00019232 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.1510 2.0926 0.0182 C 0 0 0 0 0 0 -0.0832 1.2146 -0.0411 C 0 0 0 0 0 0 -0.0324 -0.0840 0.3174 C 0 0 0 0 0 0 -1.1796 -1.0823 0.3487 C 0 0 0 0 0 0 -1.0325 -2.0974 -0.6931 N 0 0 0 0 0 0 -0.2002 -3.2331 -0.5441 C 0 0 0 0 0 0 -0.2311 -4.0362 -1.6776 C 0 0 0 0 0 0 0.5413 -5.1948 -1.6892 C 0 0 0 0 0 0 0.5393 -6.0121 -2.7775 O 0 0 0 0 0 0 1.2918 -5.5105 -0.6194 N 0 0 0 0 0 0 -0.0222 -5.6617 -3.4522 H 0 0 0 0 0 0 1.2548 -4.6755 0.4076 C 0 0 0 0 0 0 0.5564 -3.5581 0.5259 N 0 0 0 0 0 0 2.0264 -5.0049 1.4714 N 0 0 0 0 0 0 -1.2624 -3.4386 -2.9377 S 0 0 0 0 0 0 -1.7026 -2.0148 -1.9183 C 0 0 0 0 0 0 -2.4830 -1.1465 -2.2996 O 0 0 0 0 0 0 -1.3316 1.9324 -0.5250 C 0 0 0 0 0 0 1.3871 2.4816 -0.9728 H 0 0 0 0 0 0 0.9815 2.9381 0.6854 H 0 0 0 0 0 0 2.0219 1.5459 0.3815 H 0 0 0 0 0 0 0.9188 -0.4923 0.6308 H 0 0 0 0 0 0 -1.1751 -1.5711 1.3233 H 0 0 0 0 0 0 -2.1520 -0.5984 0.2755 H 0 0 0 0 0 0 2.4139 -5.9345 1.4905 H 0 0 0 0 0 0 1.8650 -4.5223 2.3395 H 0 0 0 0 0 0 -2.1591 1.2636 -0.7536 H 0 0 0 0 0 0 -1.6687 2.6499 0.2231 H 0 0 0 0 0 0 -1.1124 2.4802 -1.4419 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 10 2 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00019232 > -126.371 > 9.34092e-05 > 1 > ZINC00019232-91 $$$$ ZINC00019232 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.1597 2.1105 -0.0965 C 0 0 0 0 0 0 -0.0946 1.2632 -0.0147 C 0 0 0 0 0 0 -0.0353 -0.0806 -0.1002 C 0 0 0 0 0 0 -1.2015 -1.0576 -0.0637 C 0 0 0 0 0 0 -0.9989 -2.1591 -1.0038 N 0 0 0 0 0 0 -0.2232 -3.2746 -0.7012 C 0 0 0 0 0 0 -0.1676 -4.1338 -1.7102 C 0 0 0 0 0 0 0.5935 -5.3768 -1.6368 C 0 0 0 0 0 0 0.6539 -6.1784 -2.5640 O 0 0 0 0 0 0 1.2603 -5.5893 -0.4121 N 0 0 0 0 0 0 0.3927 -2.8658 1.2371 H 0 0 0 0 0 0 1.1769 -4.7210 0.5495 C 0 0 0 0 0 0 0.4531 -3.5327 0.4840 N 0 0 0 0 0 0 1.8328 -4.9503 1.7294 N 0 0 0 0 0 0 -1.0465 -3.6952 -3.1472 S 0 0 0 0 0 0 -1.5482 -2.1761 -2.2940 C 0 0 0 0 0 0 -2.2645 -1.3236 -2.8156 O 0 0 0 0 0 0 -1.3738 2.0645 0.1568 C 0 0 0 0 0 0 1.0927 2.8015 -0.9376 H 0 0 0 0 0 0 1.2846 2.6954 0.8152 H 0 0 0 0 0 0 2.0550 1.5030 -0.2329 H 0 0 0 0 0 0 0.9391 -0.5372 -0.2059 H 0 0 0 0 0 0 -1.3101 -1.4508 0.9464 H 0 0 0 0 0 0 -2.1428 -0.5621 -0.2995 H 0 0 0 0 0 0 2.3736 -5.7977 1.8352 H 0 0 0 0 0 0 1.8475 -4.3692 2.5504 H 0 0 0 0 0 0 -2.2431 1.4561 0.3966 H 0 0 0 0 0 0 -1.2570 2.7855 0.9664 H 0 0 0 0 0 0 -1.5916 2.6192 -0.7565 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00019232 > -25.3643 > 0.000149629 > 1 > ZINC00019232-92 $$$$ 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 > ZINC00019563-93 $$$$ ZINC00020219 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.0563 4.7754 -2.9780 C 0 0 0 0 0 0 -1.1839 3.8237 -2.6026 C 0 0 0 0 0 0 -1.0146 3.3273 -1.1785 C 0 0 2 0 0 0 -0.1451 3.8190 -0.7428 H 0 0 0 0 0 0 -0.7798 1.8070 -1.2396 C 0 0 1 0 0 0 -1.7391 1.2989 -1.3514 H 0 0 0 0 0 0 0.1437 1.4612 -2.7613 S 0 0 0 0 0 0 -0.3801 2.9913 -3.5864 C 0 0 2 0 0 0 -1.0903 2.6785 -4.3528 H 0 0 0 0 0 0 0.7743 3.6916 -4.1882 N 0 0 0 0 0 0 0.8387 3.7500 -5.5741 C 0 0 0 0 0 0 1.8446 4.3641 -6.2355 C 0 0 0 0 0 0 2.8736 4.9692 -5.4252 C 0 0 0 0 0 0 2.8203 4.9129 -4.1154 N 0 0 0 0 0 0 1.8108 4.2902 -3.4314 C 0 0 0 0 0 0 1.8219 4.2576 -2.2045 O 0 0 0 0 0 0 3.9143 5.6050 -5.9735 N 0 0 0 0 0 0 -0.0384 1.2625 -0.0070 C 0 0 0 0 0 0 -0.8330 1.4107 1.1591 O 0 0 0 0 0 0 -2.1423 3.6099 -0.3688 O 0 0 0 0 0 0 -2.6533 5.2967 -2.2437 H 0 0 0 0 0 0 -2.1799 5.0482 -4.0141 H 0 0 0 0 0 0 0.0634 3.2907 -6.1690 H 0 0 0 0 0 0 1.8446 4.3807 -7.3155 H 0 0 0 0 0 0 4.0272 5.6838 -6.9712 H 0 0 0 0 0 0 4.5968 6.0026 -5.3442 H 0 0 0 0 0 0 0.1898 0.2050 -0.1461 H 0 0 0 0 0 0 0.9130 1.7811 0.1247 H 0 0 0 0 0 0 -0.3505 1.0616 1.8958 H 0 0 0 0 0 0 -2.0365 3.0782 0.4150 H 0 0 0 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 18 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00020219 > 3_R_20_5_2_4 > 5_S_7_3_18_6 > 8_S_7_10_2_9 > -2.14489 > 0.000117708 > 1 > 3_R_20_5_2_4 > 5_S_7_3_18_6 > 8_S_7_10_2_9 > 3_R_20_5_2_4 > 5_S_7_3_18_6 > 8_S_7_10_2_9 > ZINC00020219-94 $$$$ ZINC00020971 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -4.6899 2.7399 -2.3902 C 0 0 0 0 0 0 -3.5973 2.5419 -1.6198 C 0 0 0 0 0 0 -2.3806 3.1622 -1.8737 N 0 0 0 0 0 0 -2.2649 4.0162 -2.9913 C 0 0 0 0 0 0 -1.2049 4.5687 -3.2722 O 0 0 0 0 0 0 -3.3809 4.2107 -3.7609 N 0 0 0 0 0 0 -4.5338 3.6340 -3.5127 C 0 0 0 0 0 0 -5.5490 3.9043 -4.3398 N 0 0 0 0 0 0 -1.2129 2.8977 -1.0081 C 0 0 2 0 0 0 -0.4591 3.6825 -1.1028 H 0 0 0 0 0 0 -0.5359 1.5412 -1.2903 C 0 0 0 0 0 0 0.2765 1.1796 -0.0375 C 0 0 2 0 0 0 0.5911 0.1347 -0.0523 H 0 0 0 0 0 0 -0.5988 1.4986 1.1959 C 0 0 1 0 0 0 0.0336 1.7859 2.0374 H 0 0 0 0 0 0 -1.6528 2.9179 0.7615 S 0 0 0 0 0 0 -1.4862 0.3205 1.6453 C 0 0 0 0 0 0 -0.7104 -0.7575 2.1326 O 0 0 0 0 0 0 1.4409 1.9887 -0.0179 O 0 0 0 0 0 0 0.2483 1.5788 -2.3695 F 0 0 0 0 0 0 -1.4454 0.5834 -1.4841 F 0 0 0 0 0 0 -5.6142 2.2360 -2.1486 H 0 0 0 0 0 0 -3.6949 1.8661 -0.7841 H 0 0 0 0 0 0 -5.3663 4.5370 -5.1055 H 0 0 0 0 0 0 -6.4631 3.5005 -4.2134 H 0 0 0 0 0 0 -2.1490 0.6509 2.4463 H 0 0 0 0 0 0 -2.1240 -0.0278 0.8328 H 0 0 0 0 0 0 -1.2850 -1.4118 2.5041 H 0 0 0 0 0 0 1.8777 1.8794 -0.8510 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00020971 > 9_S_16_3_11_10 > 12_R_19_14_11_13 > 14_S_16_12_17_15 > 6.06533 > 9.85278e-05 > 1 > 9_S_16_3_11_10 > 12_R_19_14_11_13 > 14_S_16_12_17_15 > 9_S_16_3_11_10 > 12_R_19_14_11_13 > 14_S_16_12_17_15 > ZINC00020971-95 $$$$ ZINC00021178 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.7858 -3.9393 -2.5566 C 0 0 0 0 0 0 4.7685 -3.8919 -1.4239 C 0 0 0 0 0 0 4.3874 -2.4156 -1.3391 C 0 0 2 0 0 0 3.6268 -2.1869 -2.0889 H 0 0 0 0 0 0 5.6009 -1.7739 -1.7010 O 0 0 0 0 0 0 6.1247 -2.4703 -2.8220 C 0 0 0 0 0 0 3.9122 -1.9650 0.0493 C 0 0 0 0 0 0 3.5574 -0.5557 0.0653 N 0 0 0 0 0 0 2.2787 -0.0391 0.0618 C 0 0 0 0 0 0 2.4160 1.3382 0.1011 C 0 0 0 0 0 0 1.2341 2.1519 0.1086 C 0 0 0 0 0 0 1.1310 3.3760 0.1386 O 0 0 0 0 0 0 0.0627 1.3956 0.0742 N 0 0 0 0 0 0 -0.7690 1.9611 0.0806 H 0 0 0 0 0 0 0.0284 0.0093 0.0353 C 0 0 0 0 0 0 1.1044 -0.7481 0.0263 N 0 0 0 0 0 0 -1.1577 -0.6001 0.0052 N 0 0 0 0 0 0 3.7638 1.6987 0.1251 N 0 0 0 0 0 0 4.3608 0.5503 0.0939 C 0 0 0 0 0 0 5.7338 0.4972 0.0753 N 0 0 0 0 0 0 5.3778 -4.4101 -3.4517 H 0 0 0 0 0 0 6.6703 -4.5017 -2.2554 H 0 0 0 0 0 0 5.2430 -4.2133 -0.4957 H 0 0 0 0 0 0 3.9052 -4.5345 -1.5991 H 0 0 0 0 0 0 5.6289 -2.1177 -3.7279 H 0 0 0 0 0 0 7.1958 -2.2979 -2.9316 H 0 0 0 0 0 0 4.6920 -2.1275 0.7942 H 0 0 0 0 0 0 3.0528 -2.5565 0.3659 H 0 0 0 0 0 0 -2.0328 -0.1008 0.0129 H 0 0 0 0 0 0 -1.1589 -1.6100 -0.0187 H 0 0 0 0 0 0 6.2052 1.3629 -0.1337 H 0 0 0 0 0 0 6.1157 -0.3281 -0.3742 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00021178 > 3_S_5_7_2_4 > -51.5352 > 8.65652e-05 > 1 > 3_S_5_7_2_4 > 3_S_5_7_2_4 > ZINC00021178-96 $$$$ ZINC00021948 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 5.1847 0.9999 2.5224 C 0 0 0 0 0 0 5.7362 0.4177 3.6134 C 0 0 0 0 0 0 5.0337 0.4471 4.8967 C 0 0 0 0 0 0 5.4300 -0.0354 5.9564 O 0 0 0 0 0 0 3.8016 1.0950 4.8622 N 0 0 0 0 0 0 3.2797 1.1219 5.7228 H 0 0 0 0 0 0 3.2224 1.6893 3.7492 C 0 0 0 0 0 0 2.1191 2.2119 3.8593 O 0 0 0 0 0 0 3.9564 1.6515 2.5410 N 0 0 0 0 0 0 3.3652 2.2225 1.3326 C 0 0 2 0 0 0 4.0397 1.9934 0.5038 H 0 0 0 0 0 0 3.1605 3.7593 1.4247 C 0 0 0 0 0 0 2.5833 4.2322 0.0886 C 0 0 1 0 0 0 3.2992 4.0324 -0.7119 H 0 0 0 0 0 0 1.2754 3.4784 -0.1705 C 0 0 2 0 0 0 0.5329 3.7321 0.5895 H 0 0 0 0 0 0 1.5369 1.9540 -0.1751 C 0 0 1 0 0 0 2.1927 1.6935 -1.0084 H 0 0 0 0 0 0 2.1547 1.5808 1.0589 O 0 0 0 0 0 0 0.2449 1.1328 -0.2583 C 0 0 0 0 0 0 0.5970 -0.2344 -0.3310 O 0 0 0 0 0 0 0.8412 3.9471 -1.4229 O 0 0 0 0 0 0 2.2922 5.6237 0.0986 O 0 0 0 0 0 0 6.9339 -0.1810 3.4990 F 0 0 0 0 0 0 5.7481 0.9452 1.6028 H 0 0 0 0 0 0 2.4776 4.0116 2.2348 H 0 0 0 0 0 0 4.1190 4.2336 1.6352 H 0 0 0 0 0 0 -0.3254 1.4039 -1.1482 H 0 0 0 0 0 0 -0.3932 1.3120 0.6082 H 0 0 0 0 0 0 1.1099 -0.4262 0.4424 H 0 0 0 0 0 0 0.9368 4.8927 -1.3651 H 0 0 0 0 0 0 3.0897 6.1148 0.2374 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 M END > ZINC00021948 > 10_S_19_9_12_11 > 13_S_23_15_12_14 > 15_R_22_17_13_16 > 17_S_19_15_20_18 > -7.21646 > 0.000121093 > 1 > 10_S_19_9_12_11 > 13_S_23_15_12_14 > 15_R_22_17_13_16 > 17_S_19_15_20_18 > 10_S_19_9_12_11 > 13_S_23_15_12_14 > 15_R_22_17_13_16 > 17_S_19_15_20_18 > ZINC00021948-97 $$$$ ZINC00022180 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.8024 0.5927 2.6747 C 0 0 0 0 0 0 -2.6347 0.1904 1.4029 C 0 0 0 0 0 0 -2.7408 -1.2496 0.9351 C 0 0 2 0 0 0 -1.7345 -1.6554 0.8329 H 0 0 0 0 0 0 -3.4427 -1.2414 -0.4352 C 0 0 1 0 0 0 -4.5202 -1.1520 -0.2867 H 0 0 0 0 0 0 -2.9323 0.2725 -1.2933 S 0 0 0 0 0 0 -2.5008 1.1510 0.2347 C 0 0 2 0 0 0 -3.2822 1.8981 0.3781 H 0 0 0 0 0 0 -1.1795 1.7975 0.1141 N 0 0 0 0 0 0 -1.1547 3.1853 0.0715 C 0 0 0 0 0 0 -0.0040 3.8801 -0.0419 C 0 0 0 0 0 0 1.2234 3.1234 -0.1203 C 0 0 0 0 0 0 1.2035 1.8101 -0.0851 N 0 0 0 0 0 0 0.0443 1.0866 0.0244 C 0 0 0 0 0 0 0.0813 -0.1385 0.0378 O 0 0 0 0 0 0 2.4042 3.7445 -0.2310 N 0 0 0 0 0 0 0.0120 5.2245 -0.0786 F 0 0 0 0 0 0 -3.1322 -2.4890 -1.2797 C 0 0 0 0 0 0 -3.6578 -3.6524 -0.6611 O 0 0 0 0 0 0 -3.4627 -2.0612 1.8440 O 0 0 0 0 0 0 -2.7807 1.6369 2.9437 H 0 0 0 0 0 0 -2.9605 -0.1281 3.4641 H 0 0 0 0 0 0 -2.0723 3.7506 0.1280 H 0 0 0 0 0 0 3.2466 3.1936 -0.2873 H 0 0 0 0 0 0 2.4241 4.7542 -0.2629 H 0 0 0 0 0 0 -3.5738 -2.3870 -2.2719 H 0 0 0 0 0 0 -2.0549 -2.5978 -1.4176 H 0 0 0 0 0 0 -3.4641 -4.3984 -1.2120 H 0 0 0 0 0 0 -3.6693 -2.8613 1.3689 H 0 0 0 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 19 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC00022180 > 3_R_21_5_2_4 > 5_S_7_3_19_6 > 8_S_7_10_2_9 > 3.1476 > 0.000142863 > 1 > 3_R_21_5_2_4 > 5_S_7_3_19_6 > 8_S_7_10_2_9 > 3_R_21_5_2_4 > 5_S_7_3_19_6 > 8_S_7_10_2_9 > ZINC00022180-98 $$$$ ZINC00022193 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.0392 3.7119 -4.1218 C 0 0 0 0 0 0 -0.7456 2.8404 -3.0989 C 0 0 0 0 0 0 -0.1238 2.3504 -1.9958 C 0 0 0 0 0 0 -0.7627 1.5567 -1.0518 N 0 0 0 0 0 0 -2.1162 1.2316 -1.2245 C 0 0 0 0 0 0 -2.7305 0.5432 -0.4154 O 0 0 0 0 0 0 -2.7481 1.7302 -2.3511 N 0 0 0 0 0 0 -3.7202 1.5033 -2.4796 H 0 0 0 0 0 0 -2.1578 2.5263 -3.3254 C 0 0 0 0 0 0 -2.8295 2.9035 -4.2833 O 0 0 0 0 0 0 -0.0640 1.0107 0.1723 C 0 0 2 0 0 0 -0.2104 -0.0724 0.1400 H 0 0 0 0 0 0 -0.5577 1.6277 1.4836 C 0 0 1 0 0 0 -1.4714 1.1438 1.8282 H 0 0 0 0 0 0 0.6452 1.3586 2.3711 C 0 0 2 0 0 0 0.7012 2.0702 3.1965 H 0 0 0 0 0 0 1.8431 1.4847 1.4043 C 0 0 1 0 0 0 2.5905 0.7198 1.6232 H 0 0 0 0 0 0 1.3008 1.2890 0.0972 O 0 0 0 0 0 0 2.5020 2.8800 1.4190 C 0 0 0 0 0 0 3.8020 2.7971 0.8716 O 0 0 0 0 0 0 0.5809 0.0498 2.9250 O 0 0 0 0 0 0 -0.7971 3.0764 1.3598 C 0 0 0 0 0 0 -0.9728 4.2193 1.2779 N 0 0 0 0 0 0 -0.5341 4.6811 -4.1926 H 0 0 0 0 0 0 1.0058 3.8813 -3.8637 H 0 0 0 0 0 0 -0.0755 3.2410 -5.1048 H 0 0 0 0 0 0 0.9175 2.6020 -1.8560 H 0 0 0 0 0 0 1.9063 3.6087 0.8668 H 0 0 0 0 0 0 2.5994 3.2501 2.4405 H 0 0 0 0 0 0 4.1396 3.6713 0.7404 H 0 0 0 0 0 0 1.3708 -0.1242 3.4198 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 24 3 0 0 0 M END > ZINC00022193 > 11_S_19_4_13_12 > 13_R_11_15_23_14 > 15_R_22_17_13_16 > 17_S_19_15_20_18 > 2.91814 > 7.73522e-05 > 1 > 11_S_19_4_13_12 > 13_R_11_15_23_14 > 15_R_22_17_13_16 > 17_S_19_15_20_18 > 11_S_19_4_13_12 > 13_R_11_15_23_14 > 15_R_22_17_13_16 > 17_S_19_15_20_18 > ZINC00022193-99 $$$$ ZINC00022952 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -1.5494 3.2805 -0.2360 C 0 0 0 0 0 0 -2.8214 3.5579 -0.1900 N 0 0 0 0 0 0 -3.4435 2.3168 -0.0507 C 0 0 0 0 0 0 -4.8366 1.9773 0.0518 C 0 0 0 0 0 0 -5.8211 2.7132 0.0416 O 0 0 0 0 0 0 -5.0452 0.6048 0.1806 N 0 0 0 0 0 0 -6.0179 0.3598 0.2512 H 0 0 0 0 0 0 -4.0291 -0.3380 0.2097 C 0 0 0 0 0 0 -2.7517 -0.0372 0.1192 N 0 0 0 0 0 0 -2.5008 1.3060 -0.0128 C 0 0 0 0 0 0 -1.2753 1.9391 -0.1253 N 0 0 0 0 0 0 -0.0822 1.1862 -0.1176 C 0 0 0 0 0 0 1.1078 1.8036 -0.0502 C 0 0 0 0 0 0 2.5760 1.6641 -0.0353 C 0 0 0 0 0 0 1.8639 3.0672 0.0403 C 0 0 2 0 0 0 1.9224 3.6973 -0.8457 H 0 0 0 0 0 0 1.7997 3.8313 1.3471 C 0 0 0 0 0 0 2.7512 4.8715 1.3153 O 0 0 0 0 0 0 -4.3537 -1.6254 0.3369 N 0 0 0 0 0 0 -0.7965 4.0453 -0.3645 H 0 0 0 0 0 0 -0.1927 0.1133 -0.1725 H 0 0 0 0 0 0 3.0833 1.3223 0.8645 H 0 0 0 0 0 0 3.1096 1.4398 -0.9565 H 0 0 0 0 0 0 0.8031 4.2524 1.4833 H 0 0 0 0 0 0 1.9967 3.1634 2.1874 H 0 0 0 0 0 0 2.7412 5.3278 2.1443 H 0 0 0 0 0 0 -5.3049 -1.9491 0.4094 H 0 0 0 0 0 0 -3.5953 -2.2926 0.3528 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 M END > ZINC00022952 > 15_S_17_13_14_16 > 0.644243 > 5.7928e-05 > 1 > 15_S_17_13_14_16 > 15_S_17_13_14_16 > ZINC00022952-100 $$$$ ZINC00023158 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.2860 3.2731 3.1131 C 0 0 0 0 0 0 0.1593 2.8237 1.9194 C 0 0 0 0 0 0 -0.6249 2.0371 1.0846 N 0 0 0 0 0 0 -1.9560 1.7488 1.4518 C 0 0 0 0 0 0 -2.6953 1.1084 0.7092 O 0 0 0 0 0 0 -2.3903 2.2060 2.6648 N 0 0 0 0 0 0 -1.6389 2.9190 3.4731 C 0 0 0 0 0 0 -2.1780 3.3077 4.6342 N 0 0 0 0 0 0 -0.1484 1.5601 -0.2711 C 0 0 2 0 0 0 -0.8147 2.0337 -0.9961 H 0 0 0 0 0 0 -0.1389 0.0243 -0.3559 C 0 0 0 0 0 0 1.2009 -0.2878 -0.9905 C 0 0 2 0 0 0 1.5974 -1.2355 -0.6228 H 0 0 0 0 0 0 2.0901 0.9026 -0.5569 C 0 0 1 0 0 0 1.1685 1.9900 -0.4780 O 0 0 0 0 0 0 2.6668 0.6436 0.8622 C 0 0 0 0 0 0 3.4462 1.7333 1.3152 O 0 0 0 0 0 0 3.1925 1.2344 -1.5925 C 0 0 0 0 0 0 3.9535 2.2695 -1.2249 F 0 0 0 0 0 0 1.0651 -0.4051 -2.4002 O 0 0 0 0 0 0 0.3674 3.8654 3.7369 H 0 0 0 0 0 0 1.1631 3.1010 1.6365 H 0 0 0 0 0 0 -3.1318 3.0339 4.8173 H 0 0 0 0 0 0 -1.6602 3.8602 5.2981 H 0 0 0 0 0 0 -0.1823 -0.3945 0.6505 H 0 0 0 0 0 0 -1.0031 -0.3405 -0.9121 H 0 0 0 0 0 0 1.8822 0.4441 1.5925 H 0 0 0 0 0 0 3.3065 -0.2396 0.8425 H 0 0 0 0 0 0 3.7842 2.1728 0.5389 H 0 0 0 0 0 0 3.8535 0.3821 -1.7483 H 0 0 0 0 0 0 2.7594 1.4968 -2.5582 H 0 0 0 0 0 0 0.4919 -1.1319 -2.6006 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00023158 > 9_S_15_3_11_10 > 12_R_20_14_11_13 > 14_S_15_18_12_16 > 3.91806 > 9.23648e-05 > 1 > 9_S_15_3_11_10 > 12_R_20_14_11_13 > 14_S_15_18_12_16 > 9_S_15_3_11_10 > 12_R_20_14_11_13 > 14_S_15_18_12_16 > ZINC00023158-101 $$$$ ZINC00023270 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 1.2473 -2.1034 -0.0243 C 0 0 0 0 0 0 1.2430 -0.6981 -0.0163 C 0 0 0 0 0 0 0.0190 0.0079 0.0089 C 0 0 0 0 0 0 -1.2121 -0.6906 0.0285 C 0 0 0 0 0 0 -1.2041 -2.1126 -0.0023 C 0 0 0 0 0 0 0.0301 -2.8086 -0.0166 C 0 0 0 0 0 0 0.0878 -4.7134 -0.0118 Br 0 0 0 0 0 0 -2.5070 -2.9081 -0.0007 C 0 0 0 0 0 0 -3.7479 -2.0758 -0.3449 C 0 0 0 0 0 0 -3.7529 -0.7552 0.4247 C 0 0 1 0 0 0 -3.7479 -0.9649 1.4960 H 0 0 0 0 0 0 -2.5242 0.0923 0.0670 C 0 0 0 0 0 0 -4.9186 -0.0256 0.1066 O 0 0 0 0 0 0 0.0598 1.4259 0.0095 N 0 0 0 0 0 0 -0.8059 1.9384 0.0138 H 0 0 0 0 0 0 1.1863 2.1586 -0.0034 C 0 0 0 0 0 0 1.1577 3.3870 0.0006 O 0 0 0 0 0 0 2.5446 1.3667 -0.0236 C 0 0 0 0 0 0 3.6281 1.9462 -0.0326 O 0 0 0 0 0 0 2.4614 0.0256 -0.0300 N 0 0 0 0 0 0 3.3329 -0.4774 -0.0452 H 0 0 0 0 0 0 2.1764 -2.6539 -0.0370 H 0 0 0 0 0 0 -2.4374 -3.7362 -0.7068 H 0 0 0 0 0 0 -2.6245 -3.3512 0.9890 H 0 0 0 0 0 0 -3.7507 -1.8641 -1.4156 H 0 0 0 0 0 0 -4.6484 -2.6563 -0.1414 H 0 0 0 0 0 0 -2.6617 0.5361 -0.9205 H 0 0 0 0 0 0 -2.4499 0.9186 0.7749 H 0 0 0 0 0 0 -5.6779 -0.4991 0.4143 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 M END > ZINC00023270 > 10_S_13_12_9_11 > 18.4096 > 0.000126068 > 1 > 10_S_13_12_9_11 > 10_S_13_12_9_11 > ZINC00023270-102 $$$$ ZINC00023546 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 5.9952 -2.7444 0.9944 C 0 0 0 0 0 0 5.5538 -1.5309 0.1514 C 0 0 2 0 0 0 6.7253 -0.8072 -0.5521 C 0 0 1 0 0 0 6.9249 -1.2365 -1.5350 H 0 0 0 0 0 0 6.2336 0.6232 -0.6622 C 0 0 0 0 0 0 5.2854 0.7689 0.5414 C 0 0 2 0 0 0 5.6906 1.3854 1.3470 H 0 0 0 0 0 0 5.0283 -0.5219 1.0128 O 0 0 0 0 0 0 3.9741 1.4242 0.1472 N 0 0 0 0 0 0 2.7410 0.8186 0.3648 C 0 0 0 0 0 0 1.5464 1.3938 0.0663 C 0 0 0 0 0 0 1.5432 2.7525 -0.5034 C 0 0 0 0 0 0 0.5627 3.4093 -0.8476 O 0 0 0 0 0 0 2.7980 3.3314 -0.6520 N 0 0 0 0 0 0 2.8237 4.2716 -1.0106 H 0 0 0 0 0 0 4.0093 2.7417 -0.3360 C 0 0 0 0 0 0 5.0555 3.3650 -0.4868 O 0 0 0 0 0 0 0.3084 0.6570 0.3270 C 0 0 0 0 0 0 -0.9556 1.0600 0.1029 C 0 0 0 0 0 0 -2.4157 -0.1924 0.5665 Br 0 0 0 0 0 0 7.9381 -0.8518 0.1858 O 0 0 0 0 0 0 4.4590 -1.9214 -0.8802 C 0 0 0 0 0 0 3.3899 -2.6358 -0.2839 O 0 0 0 0 0 0 5.1512 -3.1949 1.5164 H 0 0 0 0 0 0 6.4515 -3.5120 0.3704 H 0 0 0 0 0 0 6.7182 -2.4603 1.7587 H 0 0 0 0 0 0 5.6717 0.7529 -1.5877 H 0 0 0 0 0 0 7.0216 1.3763 -0.6316 H 0 0 0 0 0 0 2.7143 -0.1693 0.8019 H 0 0 0 0 0 0 0.4111 -0.3314 0.7503 H 0 0 0 0 0 0 -1.3012 1.9972 -0.3071 H 0 0 0 0 0 0 8.6395 -0.4915 -0.3363 H 0 0 0 0 0 0 4.0615 -1.0473 -1.3966 H 0 0 0 0 0 0 4.8954 -2.5624 -1.6474 H 0 0 0 0 0 0 2.7904 -2.9186 -0.9576 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 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 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 16 1 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 18 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 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 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 M END > ZINC00023546 > 2_S_8_3_22_1 > 3_R_21_2_5_4 > 6_S_8_9_5_7 > -1.86546 > 0.000126624 > 1 > 2_S_8_3_22_1 > 3_R_21_2_5_4 > 6_S_8_9_5_7 > 2_S_8_3_22_1 > 3_R_21_2_5_4 > 6_S_8_9_5_7 > ZINC00023546-103 $$$$ ZINC00024458 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -5.8397 2.0613 -0.1058 C 0 0 0 0 0 0 -5.1765 3.2600 0.0045 C 0 0 0 0 0 0 -3.7800 2.9473 0.0765 C 0 0 0 0 0 0 -3.6455 1.5903 0.0405 C 0 0 0 0 0 0 -4.9033 1.0468 -0.0804 N 0 0 0 0 0 0 -5.0953 0.0520 -0.1178 H 0 0 0 0 0 0 -2.4445 0.7763 0.1454 C 0 0 0 0 0 0 -2.4785 -0.4544 0.1777 O 0 0 0 0 0 0 -1.1527 1.5737 0.2526 C 0 0 0 0 0 0 -1.2063 3.0881 -0.0368 C 0 0 2 0 0 0 -2.5629 3.7738 0.2347 C 0 0 0 0 0 0 -2.6202 4.9724 0.5022 O 0 0 0 0 0 0 -0.7129 3.3485 -1.7359 Cl 0 0 0 0 0 0 -0.0367 1.0437 0.5403 N 0 0 0 0 0 0 -5.8047 4.6361 0.0494 C 0 0 1 0 0 0 -5.4105 5.1770 0.9116 H 0 0 0 0 0 0 -5.5634 5.4535 -1.2304 C 0 0 0 0 0 0 -6.3857 6.6147 -1.1969 O 0 0 0 0 0 0 -7.2053 4.5835 0.1694 O 0 0 0 0 0 0 -6.9002 1.8573 -0.1803 H 0 0 0 0 0 0 -0.1438 0.0448 0.6770 H 0 0 0 0 0 0 -0.4613 3.5822 0.5852 H 0 0 0 0 0 0 -4.5129 5.7331 -1.3212 H 0 0 0 0 0 0 -5.8204 4.8644 -2.1126 H 0 0 0 0 0 0 -6.1798 7.1489 -1.9508 H 0 0 0 0 0 0 -7.4684 5.4461 -0.1428 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 24 1 0 0 0 18 25 1 0 0 0 19 26 1 0 0 0 M END > ZINC00024458 > 15_S_19_17_2_16 > 37.7227 > 0.000117515 > 1 > 10_R_13_11_9_22 > 15_S_19_17_2_16 > 10_R_13_11_9_22 > 15_S_19_17_2_16 > ZINC00024458-104 $$$$ ZINC00026217 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 7.3312 -2.5250 -0.9845 C 0 0 0 0 0 0 6.6282 -1.7326 -0.3760 C 0 0 0 0 0 0 5.7498 -0.7699 0.3368 C 0 0 2 0 0 0 4.8796 -1.4115 1.4447 C 0 0 1 0 0 0 4.4336 -0.6257 2.0572 H 0 0 0 0 0 0 3.7725 -2.0790 0.6593 C 0 0 0 0 0 0 3.5692 -1.0763 -0.4867 C 0 0 2 0 0 0 3.3283 -1.5443 -1.4447 H 0 0 0 0 0 0 4.7491 -0.3232 -0.5828 O 0 0 0 0 0 0 2.4165 -0.1403 -0.1912 N 0 0 0 0 0 0 2.6008 1.2058 0.0958 C 0 0 0 0 0 0 1.5629 2.0419 0.3205 C 0 0 0 0 0 0 0.2402 1.4676 0.2376 C 0 0 0 0 0 0 0.0704 0.1967 -0.0475 N 0 0 0 0 0 0 1.1089 -0.6602 -0.2857 C 0 0 0 0 0 0 0.9133 -1.8399 -0.5639 O 0 0 0 0 0 0 -0.8571 2.2046 0.4437 N 0 0 0 0 0 0 5.5485 -2.3259 2.3018 O 0 0 0 0 0 0 6.5091 0.4673 0.8761 C 0 0 0 0 0 0 7.2988 1.1159 -0.1105 O 0 0 0 0 0 0 7.9529 -3.2082 -1.5167 H 0 0 0 0 0 0 2.8628 -2.2544 1.2335 H 0 0 0 0 0 0 4.1017 -3.0263 0.2303 H 0 0 0 0 0 0 3.5933 1.6272 0.1439 H 0 0 0 0 0 0 1.7525 3.0813 0.5444 H 0 0 0 0 0 0 -1.7484 1.7385 0.3598 H 0 0 0 0 0 0 -0.8052 3.1902 0.6427 H 0 0 0 0 0 0 4.9161 -2.7215 2.8837 H 0 0 0 0 0 0 5.8111 1.1893 1.3001 H 0 0 0 0 0 0 7.1674 0.1552 1.6888 H 0 0 0 0 0 0 7.8144 1.7916 0.3012 H 0 0 0 0 0 0 1 2 3 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 18 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00026217 > 3_S_9_4_19_2 > 4_R_18_3_6_5 > 7_S_9_10_6_8 > 9.45508 > 0.000120154 > 1 > 3_S_9_4_19_2 > 4_R_18_3_6_5 > 7_S_9_10_6_8 > 3_S_9_4_19_2 > 4_R_18_3_6_5 > 7_S_9_10_6_8 > ZINC00026217-105 $$$$ ZINC00026980 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.2628 0.9087 -0.7155 C 0 0 0 0 0 0 -1.0393 1.6805 -0.2573 C 0 0 0 0 0 0 0.2070 1.1727 -0.3100 C 0 0 0 0 0 0 1.3156 1.8901 0.1064 N 0 0 0 0 0 0 1.2025 3.1803 0.5754 C 0 0 0 0 0 0 2.4308 4.1930 1.0770 S 0 0 0 0 0 0 -0.0717 3.6541 0.6201 N 0 0 0 0 0 0 -0.1771 4.5937 0.9627 H 0 0 0 0 0 0 -1.2095 3.0364 0.2555 C 0 0 0 0 0 0 -2.2923 3.6089 0.3631 O 0 0 0 0 0 0 2.6817 1.2397 -0.0193 C 0 0 2 0 0 0 3.3177 1.6420 0.7700 H 0 0 0 0 0 0 3.2933 1.4027 -1.4281 C 0 0 1 0 0 0 4.2628 1.8908 -1.3095 H 0 0 0 0 0 0 3.4382 -0.0387 -1.8963 C 0 0 2 0 0 0 2.5559 -0.3533 -2.4575 H 0 0 0 0 0 0 3.5069 -0.8188 -0.5770 C 0 0 1 0 0 0 4.4984 -0.7155 -0.1304 H 0 0 0 0 0 0 2.5480 -0.1291 0.2139 O 0 0 0 0 0 0 3.0878 -2.2941 -0.6959 C 0 0 0 0 0 0 3.5774 -3.0286 0.4086 O 0 0 0 0 0 0 4.6055 -0.1499 -2.6910 O 0 0 0 0 0 0 2.4977 2.1123 -2.3608 O 0 0 0 0 0 0 -2.9710 0.8022 0.1069 H 0 0 0 0 0 0 -2.7616 1.4412 -1.5261 H 0 0 0 0 0 0 -1.9992 -0.0872 -1.0714 H 0 0 0 0 0 0 0.3454 0.1759 -0.6997 H 0 0 0 0 0 0 2.0028 -2.3837 -0.7658 H 0 0 0 0 0 0 3.5077 -2.7356 -1.6003 H 0 0 0 0 0 0 3.1457 -3.8692 0.4407 H 0 0 0 0 0 0 4.7840 -1.0638 -2.8538 H 0 0 0 0 0 0 2.9874 2.1287 -3.1708 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 M END > ZINC00026980 > 11_S_19_4_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 11.0117 > 7.28913e-05 > 1 > 11_S_19_4_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 11_S_19_4_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC00026980-106 $$$$ ZINC00027506 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.0088 1.8307 -0.6987 C 0 0 0 0 0 0 -0.1235 1.1023 -0.5592 C 0 0 0 0 0 0 -0.1122 -0.1579 0.1752 C 0 0 0 0 0 0 -1.0782 -0.8933 0.3604 O 0 0 0 0 0 0 1.1302 -0.5103 0.6919 N 0 0 0 0 0 0 1.1850 -1.3736 1.2069 H 0 0 0 0 0 0 2.3020 0.2227 0.5608 C 0 0 0 0 0 0 3.3347 -0.2012 1.0726 O 0 0 0 0 0 0 2.2300 1.4366 -0.1644 N 0 0 0 0 0 0 3.4556 2.2021 -0.2975 C 0 0 2 0 0 0 4.2246 1.4830 -0.5938 H 0 0 0 0 0 0 3.8941 2.9066 1.0089 C 0 0 0 0 0 0 4.8226 4.0551 0.5643 C 0 0 2 0 0 0 4.7668 4.9188 1.2289 H 0 0 0 0 0 0 4.3478 4.4297 -0.8357 C 0 0 1 0 0 0 3.5038 3.2958 -1.3514 C 0 0 2 0 0 0 3.6499 2.9718 -2.3801 H 0 0 0 0 0 0 2.8777 4.6532 -1.1279 C 0 0 0 0 0 0 5.3379 5.2134 -1.6888 C 0 0 0 0 0 0 5.2833 6.5862 -1.3473 O 0 0 0 0 0 0 6.1421 3.5380 0.5461 O 0 0 0 0 0 0 -1.7602 1.8407 -1.3970 Br 0 0 0 0 0 0 0.9332 2.7519 -1.2532 H 0 0 0 0 0 0 3.0194 3.3302 1.5045 H 0 0 0 0 0 0 4.3608 2.2258 1.7223 H 0 0 0 0 0 0 2.6273 5.2431 -2.0072 H 0 0 0 0 0 0 2.2131 4.7918 -0.2780 H 0 0 0 0 0 0 6.3512 4.8289 -1.5695 H 0 0 0 0 0 0 5.0807 5.0999 -2.7425 H 0 0 0 0 0 0 5.9840 7.0362 -1.7956 H 0 0 0 0 0 0 6.4082 3.3533 1.4347 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 1 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC00027506 > 10_R_9_16_12_11 > 13_R_21_15_12_14 > 15_R_13_19_16_18 > 16_S_10_15_18_17 > 21.4271 > 0.000121634 > 1 > 10_R_9_16_12_11 > 13_R_21_15_12_14 > 15_R_13_19_16_18 > 16_S_10_15_18_17 > 10_R_9_16_12_11 > 13_R_21_15_12_14 > 15_R_13_19_16_18 > 16_S_10_15_18_17 > ZINC00027506-107 $$$$ ZINC00028230 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.7081 3.0454 0.1723 C 0 0 0 0 0 0 -3.6154 1.5361 0.0209 C 0 0 0 0 0 0 -2.4493 0.8721 -0.4328 C 0 0 0 0 0 0 -2.5075 -0.5337 -0.5371 C 0 0 0 0 0 0 -3.6863 -1.2126 -0.1679 C 0 0 0 0 0 0 -4.7913 -0.4797 0.2855 C 0 0 0 0 0 0 -4.7376 0.8714 0.3731 N 0 0 0 0 0 0 -5.9650 -1.2013 0.6452 N 0 0 0 0 0 0 -6.0782 -2.5513 0.4849 C 0 0 0 0 0 0 -7.1407 -3.1333 0.7289 O 0 0 0 0 0 0 -4.9874 -3.2533 0.0533 N 0 0 0 0 0 0 -3.7883 -2.6990 -0.2550 C 0 0 0 0 0 0 -2.7975 -3.3451 -0.6048 O 0 0 0 0 0 0 -5.1419 -4.7178 -0.0705 C 0 0 0 0 0 0 -7.1061 -0.4239 1.1580 C 0 0 0 0 0 0 -1.2064 1.6091 -0.8459 C 0 0 0 0 0 0 -1.2619 2.6553 -1.4899 O 0 0 0 0 0 0 -0.0478 1.0750 -0.4348 N 0 0 0 0 0 0 1.1598 1.6939 -0.7460 N 0 0 0 0 0 0 -3.7141 3.5235 -0.8074 H 0 0 0 0 0 0 -4.6211 3.3377 0.6924 H 0 0 0 0 0 0 -2.8629 3.4321 0.7414 H 0 0 0 0 0 0 -1.6554 -1.0890 -0.9040 H 0 0 0 0 0 0 -5.9549 -4.9574 -0.7579 H 0 0 0 0 0 0 -4.2600 -5.2439 -0.4384 H 0 0 0 0 0 0 -5.3878 -5.1550 0.8986 H 0 0 0 0 0 0 -7.5614 0.1418 0.3449 H 0 0 0 0 0 0 -7.8883 -1.0241 1.6245 H 0 0 0 0 0 0 -6.7753 0.2877 1.9153 H 0 0 0 0 0 0 -0.0280 0.2446 0.1390 H 0 0 0 0 0 0 1.5012 1.3267 -1.6326 H 0 0 0 0 0 0 0.9669 2.6856 -0.8939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00028230 > -30.2544 > 0.000108661 > 1 > ZINC00028230-108 $$$$ ZINC00033762 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -4.4828 5.3751 7.2180 C 0 0 0 0 0 0 -4.0077 4.2800 6.3774 N 0 0 0 0 0 0 -3.2655 4.3194 5.2663 C 0 0 0 0 0 0 -2.8250 5.3373 4.7327 O 0 0 0 0 0 0 -3.1095 3.0469 4.8548 N 0 0 0 0 0 0 -3.7454 2.2012 5.6876 C 0 0 0 0 0 0 -3.8034 0.9747 5.6076 O 0 0 0 0 0 0 -4.3121 2.9480 6.6406 N 0 0 0 0 0 0 -5.1063 2.5370 7.7947 C 0 0 0 0 0 0 -2.3697 2.6498 3.6977 C 0 0 0 0 0 0 -2.9168 1.7212 2.7767 C 0 0 0 0 0 0 -2.1881 1.3322 1.6352 C 0 0 0 0 0 0 -0.9071 1.8667 1.4089 C 0 0 0 0 0 0 -0.3489 2.7916 2.3104 C 0 0 0 0 0 0 -1.0778 3.1799 3.4522 C 0 0 0 0 0 0 -0.0037 1.3801 -0.0587 S 0 0 0 0 0 0 0.1186 -0.0823 -0.0974 O 0 0 0 0 0 0 1.1699 2.2512 -0.2019 O 0 0 0 0 0 0 -1.0652 1.8136 -1.3123 N 0 0 0 0 0 0 -4.1398 6.3394 6.8389 H 0 0 0 0 0 0 -5.5724 5.3970 7.2431 H 0 0 0 0 0 0 -4.1111 5.2681 8.2372 H 0 0 0 0 0 0 -6.1018 2.9794 7.7552 H 0 0 0 0 0 0 -5.2257 1.4525 7.8240 H 0 0 0 0 0 0 -4.6238 2.8427 8.7232 H 0 0 0 0 0 0 -3.8982 1.2974 2.9375 H 0 0 0 0 0 0 -2.5987 0.6238 0.9300 H 0 0 0 0 0 0 0.6344 3.1983 2.1231 H 0 0 0 0 0 0 -0.6348 3.8909 4.1354 H 0 0 0 0 0 0 -1.0369 2.8244 -1.4247 H 0 0 0 0 0 0 -0.7523 1.3504 -2.1625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00033762 > 1.98379 > 0.000128815 > 1 > ZINC00033762-109 $$$$ ZINC00034768 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.6234 5.0200 -3.4161 C 0 0 0 0 0 0 0.7316 4.1133 -2.5342 C 0 0 0 0 0 0 -0.2426 3.4422 -3.5288 C 0 0 0 0 0 0 -0.1069 4.9918 -1.5893 C 0 0 0 0 0 0 1.5512 3.1080 -1.7210 C 0 0 0 0 0 0 1.3737 1.7740 -1.3965 C 0 0 0 0 0 0 2.4831 1.3258 -0.6781 N 0 0 0 0 0 0 3.2893 2.3060 -0.4761 N 0 0 0 0 0 0 2.7521 3.3983 -1.0607 N 0 0 0 0 0 0 3.4656 4.6079 -0.9244 C 0 0 0 0 0 0 4.7676 4.8020 -1.4727 C 0 0 0 0 0 0 5.2041 6.0001 -1.1905 N 0 0 0 0 0 0 4.1705 6.5852 -0.4396 O 0 0 0 0 0 0 3.0984 5.6900 -0.2827 N 0 0 0 0 0 0 5.5316 3.8990 -2.2267 N 0 0 0 0 0 0 0.2329 0.8978 -1.6534 C 0 0 0 0 0 0 -0.9415 1.1740 -1.4023 O 0 0 0 0 0 0 0.6051 -0.2750 -2.1957 O 0 0 0 0 0 0 -0.3784 -1.2526 -2.4817 C 0 0 0 0 0 0 2.3045 4.4312 -4.0319 H 0 0 0 0 0 0 1.0263 5.6321 -4.0933 H 0 0 0 0 0 0 2.2140 5.7333 -2.8474 H 0 0 0 0 0 0 -1.0800 2.9554 -3.0359 H 0 0 0 0 0 0 -0.7016 4.1726 -4.1963 H 0 0 0 0 0 0 0.2636 2.7084 -4.1571 H 0 0 0 0 0 0 0.5115 5.5608 -0.8972 H 0 0 0 0 0 0 -0.7142 5.7094 -2.1422 H 0 0 0 0 0 0 -0.7858 4.3845 -0.9887 H 0 0 0 0 0 0 5.2433 2.9367 -2.3335 H 0 0 0 0 0 0 6.4854 4.1259 -2.4634 H 0 0 0 0 0 0 -0.9026 -1.5529 -1.5734 H 0 0 0 0 0 0 -1.1093 -0.8716 -3.1961 H 0 0 0 0 0 0 0.0911 -2.1368 -2.9123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00034768 > 29.9443 > 8.08821e-05 > 1 > ZINC00034768-110 $$$$ ZINC00036854 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.7276 -1.1546 -1.2028 C 0 0 0 0 0 0 -4.0020 -1.5951 -0.7696 C 0 0 0 0 0 0 -5.1100 -0.8505 -1.2061 C 0 0 0 0 0 0 -4.9834 0.2553 -2.0229 C 0 0 0 0 0 0 -3.7365 0.7168 -2.4700 C 0 0 0 0 0 0 -2.6023 -0.0069 -2.0314 C 0 0 0 0 0 0 -0.9771 0.5277 -2.5562 S 0 0 0 0 0 0 -1.1270 1.3020 -3.7964 O 0 0 0 0 0 0 -0.0706 -0.6276 -2.4953 O 0 0 0 0 0 0 -0.4801 1.6324 -1.3222 N 0 0 0 0 0 0 -0.0570 1.1115 -0.0108 C 0 0 0 0 0 0 -1.1756 1.2759 1.0350 C 0 0 0 0 0 0 -1.6151 2.6276 1.0767 O 0 0 0 0 0 0 -2.1528 3.0594 -0.1670 C 0 0 0 0 0 0 -1.0795 2.9771 -1.2685 C 0 0 0 0 0 0 -6.2787 0.7272 -2.2509 N 0 0 0 0 0 0 -6.5170 1.5224 -2.8218 H 0 0 0 0 0 0 -7.1647 -0.0489 -1.6068 C 0 0 0 0 0 0 -8.3789 0.0930 -1.6022 O 0 0 0 0 0 0 -6.4764 -1.0082 -0.9679 N 0 0 0 0 0 0 -6.8878 -1.7362 -0.4062 H 0 0 0 0 0 0 -1.8374 -1.6901 -0.9050 H 0 0 0 0 0 0 -4.1131 -2.4642 -0.1374 H 0 0 0 0 0 0 -3.6335 1.5783 -3.1134 H 0 0 0 0 0 0 0.2494 0.0680 -0.0919 H 0 0 0 0 0 0 0.8249 1.6658 0.3117 H 0 0 0 0 0 0 -2.0187 0.6188 0.8225 H 0 0 0 0 0 0 -0.8051 0.9970 2.0217 H 0 0 0 0 0 0 -2.4982 4.0881 -0.0613 H 0 0 0 0 0 0 -3.0287 2.4620 -0.4191 H 0 0 0 0 0 0 -0.2890 3.6983 -1.0586 H 0 0 0 0 0 0 -1.4955 3.2520 -2.2384 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 M END > ZINC00036854 > -11.825 > 0.000111095 > 1 > ZINC00036854-111 $$$$ ZINC00037880 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.9564 -2.7703 5.8848 C 0 0 0 0 0 0 -5.1663 -2.3392 6.2585 N 0 0 0 0 0 0 -5.8735 -1.5450 5.4294 C 0 0 0 0 0 0 -5.3153 -1.1868 4.1810 C 0 0 0 0 0 0 -4.0206 -1.7145 3.9177 C 0 0 0 0 0 0 -3.2984 -2.5232 4.7468 N 0 0 0 0 0 0 -3.6663 -1.2525 2.6707 N 0 0 0 0 0 0 -4.7541 -0.4983 2.2836 C 0 0 0 0 0 0 -5.7576 -0.4192 3.1142 N 0 0 0 0 0 0 -4.8641 0.3707 0.5935 Br 0 0 0 0 0 0 -2.3804 -1.5439 1.9781 C 0 0 1 0 0 0 -1.7116 -1.9394 2.7448 H 0 0 0 0 0 0 -2.5742 -2.4938 0.8025 C 0 0 0 0 0 0 -1.3907 -2.0956 -0.0512 C 0 0 2 0 0 0 -0.4739 -2.5258 0.3561 H 0 0 0 0 0 0 -1.3932 -0.5663 0.1227 C 0 0 1 0 0 0 -2.1160 -0.1227 -0.5647 H 0 0 0 0 0 0 -1.8538 -0.3625 1.4630 O 0 0 0 0 0 0 -0.0066 0.0744 -0.0557 C 0 0 0 0 0 0 -0.1241 1.4782 -0.1899 O 0 0 0 0 0 0 -1.5682 -2.5045 -1.3950 O 0 0 0 0 0 0 -7.0791 -1.1337 5.8288 N 0 0 0 0 0 0 -3.4454 -3.4016 6.5995 H 0 0 0 0 0 0 -3.5163 -2.2738 0.2981 H 0 0 0 0 0 0 -2.5679 -3.5333 1.1306 H 0 0 0 0 0 0 0.4596 -0.3116 -0.9635 H 0 0 0 0 0 0 0.6496 -0.1740 0.7790 H 0 0 0 0 0 0 0.7368 1.8551 -0.2868 H 0 0 0 0 0 0 -1.6330 -3.4472 -1.4348 H 0 0 0 0 0 0 -7.6106 -0.5320 5.2163 H 0 0 0 0 0 0 -7.4261 -1.4126 6.7318 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC00037880 > 11_R_18_7_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > 10.2609 > 0.000102486 > 1 > 11_R_18_7_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > 11_R_18_7_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > ZINC00037880-112 $$$$ ZINC00039885 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.0370 1.3237 3.4258 C 0 0 0 0 0 0 0.0323 0.5931 4.5571 C 0 0 0 0 0 0 -0.4645 -0.7607 4.5280 C 0 0 0 0 0 0 -0.9764 -1.2455 3.4197 N 0 0 0 0 0 0 -1.0727 -0.5261 2.2563 C 0 0 0 0 0 0 -1.5945 -1.0251 1.2661 O 0 0 0 0 0 0 -0.5551 0.7938 2.2520 N 0 0 0 0 0 0 -0.6627 1.6752 1.0286 C 0 0 1 0 0 0 -0.2322 2.6377 1.3072 H 0 0 0 0 0 0 0.0044 1.1221 -0.2322 C 0 0 0 0 0 0 -0.7933 1.8427 -1.2991 C 0 0 0 0 0 0 -2.1919 1.9711 -0.6803 C 0 0 2 0 0 0 -2.6190 2.9419 -0.9374 H 0 0 0 0 0 0 -2.0070 1.8800 0.7343 O 0 0 0 0 0 0 -3.1523 0.8516 -1.1062 C 0 0 0 0 0 0 -4.4142 1.1449 -0.5530 O 0 0 0 0 0 0 -0.4284 -1.5534 5.6065 N 0 0 0 0 0 0 0.7947 1.3677 6.2150 Br 0 0 0 0 0 0 0.3270 2.3395 3.4556 H 0 0 0 0 0 0 -0.1263 0.0461 -0.3263 H 0 0 0 0 0 0 1.0701 1.3497 -0.2457 H 0 0 0 0 0 0 -0.3742 2.8364 -1.4617 H 0 0 0 0 0 0 -0.7914 1.3212 -2.2567 H 0 0 0 0 0 0 -3.2465 0.8146 -2.1919 H 0 0 0 0 0 0 -2.8110 -0.1292 -0.7755 H 0 0 0 0 0 0 -4.2890 1.1572 0.3874 H 0 0 0 0 0 0 -0.8036 -2.4857 5.5187 H 0 0 0 0 0 0 -0.0562 -1.2183 6.4815 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC00039885 > 8_R_14_7_10_9 > 12_S_14_15_11_13 > -11.5867 > 0.00011507 > 1 > 8_R_14_7_10_9 > 12_S_14_15_11_13 > 8_R_14_7_10_9 > 12_S_14_15_11_13 > ZINC00039885-113 $$$$ ZINC00039886 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.0572 1.1193 0.1952 C 0 0 0 0 0 0 1.2097 1.8174 0.1449 C 0 0 0 0 0 0 1.1363 3.2527 0.0066 C 0 0 0 0 0 0 -0.0334 3.8474 -0.0757 N 0 0 0 0 0 0 -1.2217 3.1663 -0.0334 C 0 0 0 0 0 0 -2.2949 3.7529 -0.1373 O 0 0 0 0 0 0 -1.1728 1.7642 0.1325 N 0 0 0 0 0 0 -2.4881 1.0208 0.1463 C 0 0 2 0 0 0 -3.0016 1.3282 -0.7681 H 0 0 0 0 0 0 -3.2741 1.3087 1.4405 C 0 0 0 0 0 0 -3.5122 -0.0795 2.0066 C 0 0 0 0 0 0 -2.3098 -0.8469 1.4738 C 0 0 2 0 0 0 -1.4212 -0.5595 2.0398 H 0 0 0 0 0 0 -2.2419 -0.3560 0.1404 O 0 0 0 0 0 0 -2.4843 -2.3710 1.4650 C 0 0 0 0 0 0 -1.2187 -2.9826 1.3168 O 0 0 0 0 0 0 2.2359 4.0151 -0.0480 N 0 0 0 0 0 0 2.9594 0.8911 0.2504 Br 0 0 0 0 0 0 0.1266 0.0455 0.2827 H 0 0 0 0 0 0 -2.6717 1.9089 2.1238 H 0 0 0 0 0 0 -4.1950 1.8485 1.2190 H 0 0 0 0 0 0 -3.5749 -0.0895 3.0949 H 0 0 0 0 0 0 -4.4368 -0.4945 1.6034 H 0 0 0 0 0 0 -2.9146 -2.7077 2.4092 H 0 0 0 0 0 0 -3.1600 -2.6829 0.6672 H 0 0 0 0 0 0 -1.3413 -3.9089 1.1734 H 0 0 0 0 0 0 3.1521 3.5976 0.0048 H 0 0 0 0 0 0 2.1170 5.0112 -0.1510 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC00039886 > 8_S_14_7_10_9 > 12_S_14_15_11_13 > -11.781 > 0.000111745 > 1 > 8_S_14_7_10_9 > 12_S_14_15_11_13 > 8_S_14_7_10_9 > 12_S_14_15_11_13 > ZINC00039886-114 $$$$ ZINC00039887 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.0879 6.3258 -2.7750 C 0 0 0 0 0 0 -1.1861 7.1013 -2.8703 C 0 0 0 0 0 0 -1.8138 7.5464 -1.6521 C 0 0 0 0 0 0 -1.3166 7.1847 -0.4922 N 0 0 0 0 0 0 -0.2105 6.3848 -0.3592 C 0 0 0 0 0 0 0.1718 6.0738 0.7627 O 0 0 0 0 0 0 0.4516 5.9650 -1.5474 N 0 0 0 0 0 0 1.6461 5.0180 -1.5734 C 0 0 1 0 0 0 2.1649 5.2630 -2.5009 H 0 0 0 0 0 0 2.6081 5.0784 -0.3788 C 0 0 0 0 0 0 2.2409 3.8367 0.4324 C 0 0 0 0 0 0 1.0367 3.2192 -0.2943 C 0 0 1 0 0 0 0.1061 3.5839 0.1419 H 0 0 0 0 0 0 1.1830 3.7076 -1.6212 O 0 0 0 0 0 0 1.0521 1.6829 -0.3006 C 0 0 0 0 0 0 -0.2101 1.1817 -0.6932 O 0 0 0 0 0 0 -2.9054 8.3220 -1.6579 N 0 0 0 0 0 0 -1.9186 7.6050 -4.6424 Br 0 0 0 0 0 0 0.3651 5.9754 -3.6902 H 0 0 0 0 0 0 3.6276 4.9861 -0.7532 H 0 0 0 0 0 0 2.5451 6.0211 0.1636 H 0 0 0 0 0 0 1.9924 4.0825 1.4654 H 0 0 0 0 0 0 3.0846 3.1465 0.4485 H 0 0 0 0 0 0 1.2617 1.3107 0.7031 H 0 0 0 0 0 0 1.8345 1.3035 -0.9591 H 0 0 0 0 0 0 -0.1699 0.2389 -0.7277 H 0 0 0 0 0 0 -3.3030 8.5816 -0.7681 H 0 0 0 0 0 0 -3.3330 8.6026 -2.5266 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC00039887 > 8_R_14_7_10_9 > 12_R_14_15_11_13 > -8.1214 > 7.52694e-05 > 1 > 8_R_14_7_10_9 > 12_R_14_15_11_13 > 8_R_14_7_10_9 > 12_R_14_15_11_13 > ZINC00039887-115 $$$$ ZINC00039888 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 2.5721 1.1438 0.2229 C 0 0 0 0 0 0 1.4978 1.9559 0.2885 C 0 0 0 0 0 0 0.1996 1.4005 -0.0139 C 0 0 0 0 0 0 0.0863 0.1319 -0.3406 N 0 0 0 0 0 0 1.1584 -0.7186 -0.4174 C 0 0 0 0 0 0 1.0134 -1.9001 -0.7157 O 0 0 0 0 0 0 2.4366 -0.1917 -0.1289 N 0 0 0 0 0 0 3.6183 -1.1226 -0.2248 C 0 0 2 0 0 0 3.4547 -1.7309 -1.1184 H 0 0 0 0 0 0 3.7545 -1.9362 1.0683 C 0 0 0 0 0 0 4.8467 -1.1843 1.7981 C 0 0 0 0 0 0 5.7299 -0.7361 0.6386 C 0 0 1 0 0 0 6.3087 -1.5897 0.2791 H 0 0 0 0 0 0 4.7812 -0.3535 -0.3525 O 0 0 0 0 0 0 6.6475 0.4466 0.9821 C 0 0 0 0 0 0 7.6944 0.5239 0.0372 O 0 0 0 0 0 0 -0.9149 2.1418 0.0286 N 0 0 0 0 0 0 1.7028 3.8624 0.7918 Br 0 0 0 0 0 0 3.5403 1.5612 0.4513 H 0 0 0 0 0 0 2.8152 -2.0073 1.6180 H 0 0 0 0 0 0 4.0838 -2.9426 0.8075 H 0 0 0 0 0 0 4.4243 -0.3226 2.3165 H 0 0 0 0 0 0 5.3769 -1.8004 2.5244 H 0 0 0 0 0 0 6.0866 1.3816 1.0127 H 0 0 0 0 0 0 7.0952 0.3027 1.9664 H 0 0 0 0 0 0 8.1787 1.3236 0.1758 H 0 0 0 0 0 0 -1.7892 1.6936 -0.1996 H 0 0 0 0 0 0 -0.8728 3.1214 0.2631 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC00039888 > 8_S_14_7_10_9 > 12_R_14_15_11_13 > -10.8864 > 0.000118414 > 1 > 8_S_14_7_10_9 > 12_R_14_15_11_13 > 8_S_14_7_10_9 > 12_R_14_15_11_13 > ZINC00039888-116 $$$$ ZINC00039895 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -4.5871 -0.9124 3.6296 C 0 0 0 0 0 0 -4.7160 -1.0557 2.1917 N 0 0 0 0 0 0 -5.5783 -1.8504 1.5249 C 0 0 0 0 0 0 -5.4929 -1.7966 0.1940 N 0 0 0 0 0 0 -4.4645 -0.8776 0.0034 C 0 0 0 0 0 0 -3.9932 -0.4220 1.1854 C 0 0 0 0 0 0 -2.9181 0.5620 1.2841 C 0 0 0 0 0 0 -2.5471 0.9884 2.3807 O 0 0 0 0 0 0 -2.3994 0.9506 0.0848 N 0 0 0 0 0 0 -2.8701 0.5399 -1.1441 C 0 0 0 0 0 0 -2.3932 0.9909 -2.1903 O 0 0 0 0 0 0 -3.8890 -0.3767 -1.1880 N 0 0 0 0 0 0 -4.3997 -0.8469 -2.4784 C 0 0 0 0 0 0 -1.3161 1.9574 0.1083 C 0 0 0 0 0 0 0.0579 1.2796 0.0881 C 0 0 0 0 0 0 0.1630 0.0634 0.2559 O 0 0 0 0 0 0 1.1197 2.0701 -0.1128 N 0 0 0 0 0 0 2.4038 1.5304 -0.1521 N 0 0 0 0 0 0 -4.7902 0.1196 3.9170 H 0 0 0 0 0 0 -5.2916 -1.5684 4.1417 H 0 0 0 0 0 0 -3.5736 -1.1737 3.9362 H 0 0 0 0 0 0 -6.2925 -2.4868 2.0279 H 0 0 0 0 0 0 -4.8114 -0.0149 -3.0510 H 0 0 0 0 0 0 -3.5972 -1.2972 -3.0643 H 0 0 0 0 0 0 -5.1855 -1.5946 -2.3713 H 0 0 0 0 0 0 -1.3679 2.6001 0.9886 H 0 0 0 0 0 0 -1.3872 2.6481 -0.7336 H 0 0 0 0 0 0 1.0096 3.0621 -0.2669 H 0 0 0 0 0 0 2.7332 1.3969 0.8026 H 0 0 0 0 0 0 2.3355 0.6003 -0.5670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00039895 > -39.9562 > 0.000108329 > 1 > ZINC00039895-117 $$$$ ZINC00039895 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -4.5523 -0.9190 3.6348 C 0 0 0 0 0 0 -4.6762 -1.0619 2.1781 N 0 0 0 0 0 0 -5.5181 -1.9386 1.5886 C 0 0 0 0 0 0 -4.4313 -0.8442 0.0045 C 0 0 0 0 0 0 -4.0000 -0.3879 1.1922 C 0 0 0 0 0 0 -2.9508 0.6747 1.2487 C 0 0 0 0 0 0 -2.5857 1.1284 2.3334 O 0 0 0 0 0 0 -2.4583 1.0553 0.0365 N 0 0 0 0 0 0 -2.9368 0.6280 -1.1799 C 0 0 0 0 0 0 -2.5013 1.0802 -2.2375 O 0 0 0 0 0 0 -3.9181 -0.3269 -1.2052 N 0 0 0 0 0 0 -4.4143 -0.8184 -2.4964 C 0 0 0 0 0 0 -1.3397 2.0262 0.0374 C 0 0 0 0 0 0 -0.0052 1.2715 0.0380 C 0 0 0 0 0 0 0.0022 0.0406 0.1219 O 0 0 0 0 0 0 1.1153 1.9974 -0.0548 N 0 0 0 0 0 0 2.3582 1.3687 -0.0834 N 0 0 0 0 0 0 -4.8048 0.1033 3.9221 H 0 0 0 0 0 0 -5.2208 -1.6110 4.1494 H 0 0 0 0 0 0 -3.5231 -1.1278 3.9331 H 0 0 0 0 0 0 -6.1838 -2.6210 2.0990 H 0 0 0 0 0 0 -4.8112 0.0050 -3.0940 H 0 0 0 0 0 0 -3.6027 -1.2751 -3.0671 H 0 0 0 0 0 0 -5.2052 -1.5608 -2.4010 H 0 0 0 0 0 0 -1.3650 2.6914 0.9026 H 0 0 0 0 0 0 -1.3704 2.6959 -0.8241 H 0 0 0 0 0 0 1.0905 3.0048 -0.1380 H 0 0 0 0 0 0 2.7683 1.3810 0.8493 H 0 0 0 0 0 0 2.2128 0.3906 -0.3380 H 0 0 0 0 0 0 -5.3743 -1.8093 0.2510 N 0 3 0 0 0 0 -5.8789 -2.3484 -0.4436 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 21 1 0 0 0 3 30 2 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC00039895 > -9.25603 > 0.000131483 > 1 > ZINC00039895-118 $$$$ ZINC00040188 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.2185 2.1611 0.0431 C 0 0 0 0 0 0 0.0078 1.3596 0.0022 N 0 0 0 0 0 0 1.2116 1.9816 -0.0057 C 0 0 0 0 0 0 2.4218 1.3658 -0.0441 C 0 0 0 0 0 0 2.4254 -0.1213 -0.0807 C 0 0 0 0 0 0 3.4449 -0.8065 -0.1208 O 0 0 0 0 0 0 1.1865 -0.6643 -0.0676 N 0 0 0 0 0 0 1.1445 -1.6675 -0.0904 H 0 0 0 0 0 0 -0.0088 -0.0135 -0.0283 C 0 0 0 0 0 0 -1.0501 -0.6635 -0.0211 O 0 0 0 0 0 0 3.4461 2.3118 -0.0444 N 0 0 0 0 0 0 0.7868 4.0910 0.0270 H 0 0 0 0 0 0 2.7958 3.4757 -0.0039 C 0 0 0 0 0 0 1.4598 3.3429 0.0179 N 0 0 0 0 0 0 3.3894 4.7303 0.0089 N 0 0 0 0 0 0 2.7069 6.0201 0.1072 C 0 0 0 0 0 0 2.3374 6.3640 1.5596 C 0 0 0 0 0 0 3.4767 6.8490 2.2396 O 0 0 0 0 0 0 4.8348 4.9296 -0.0817 C 0 0 0 0 0 0 5.3504 4.7111 -1.5119 C 0 0 0 0 0 0 4.9820 5.8066 -2.3294 O 0 0 0 0 0 0 -2.1274 1.5569 0.0426 H 0 0 0 0 0 0 -1.2411 2.7742 0.9444 H 0 0 0 0 0 0 -1.2707 2.8191 -0.8248 H 0 0 0 0 0 0 3.2922 6.8250 -0.3424 H 0 0 0 0 0 0 1.7987 5.9661 -0.4930 H 0 0 0 0 0 0 1.5783 7.1472 1.5719 H 0 0 0 0 0 0 1.9210 5.5018 2.0824 H 0 0 0 0 0 0 3.2775 6.9325 3.1594 H 0 0 0 0 0 0 5.1452 5.9058 0.2949 H 0 0 0 0 0 0 5.3081 4.2012 0.5785 H 0 0 0 0 0 0 6.4386 4.6391 -1.5004 H 0 0 0 0 0 0 4.9750 3.7770 -1.9325 H 0 0 0 0 0 0 5.2639 5.6277 -3.2130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00040188 > -22.086 > 9.59033e-05 > 1 > ZINC00040188-119 $$$$ ZINC00040188 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.3165 2.0213 -0.1884 C 0 0 0 0 0 0 -0.0208 1.3480 -0.0632 N 0 0 0 0 0 0 1.1853 2.0899 -0.0069 C 0 0 0 0 0 0 2.3713 1.4650 0.1020 C 0 0 0 0 0 0 2.4411 -0.0189 0.1711 C 0 0 0 0 0 0 3.5170 -0.5983 0.2693 O 0 0 0 0 0 0 1.2375 -0.6163 0.1129 N 0 0 0 0 0 0 1.2341 -1.6234 0.1567 H 0 0 0 0 0 0 0.0226 -0.0200 0.0007 C 0 0 0 0 0 0 -0.9946 -0.7010 -0.0406 O 0 0 0 0 0 0 3.3582 2.4033 0.1313 N 0 0 0 0 0 0 4.3438 2.1837 0.2343 H 0 0 0 0 0 0 2.7785 3.6164 0.0402 C 0 0 0 0 0 0 3.4284 4.7907 0.0295 N 0 0 0 0 0 0 2.7649 6.0849 0.1955 C 0 0 0 0 0 0 2.4705 6.3977 1.6729 C 0 0 0 0 0 0 3.6948 6.4812 2.3703 O 0 0 0 0 0 0 4.8722 4.8812 -0.1927 C 0 0 0 0 0 0 5.2409 4.6283 -1.6645 C 0 0 0 0 0 0 4.5826 5.5838 -2.4735 O 0 0 0 0 0 0 -1.8319 1.6899 -1.0924 H 0 0 0 0 0 0 -1.9568 1.7759 0.6615 H 0 0 0 0 0 0 -1.2332 3.1058 -0.2363 H 0 0 0 0 0 0 3.3754 6.8811 -0.2353 H 0 0 0 0 0 0 1.8399 6.0975 -0.3807 H 0 0 0 0 0 0 1.9521 7.3551 1.7534 H 0 0 0 0 0 0 1.8310 5.6432 2.1332 H 0 0 0 0 0 0 3.5543 6.8759 3.2230 H 0 0 0 0 0 0 5.2472 5.8573 0.1198 H 0 0 0 0 0 0 5.3818 4.1611 0.4485 H 0 0 0 0 0 0 6.3198 4.7275 -1.7973 H 0 0 0 0 0 0 4.9704 3.6209 -1.9849 H 0 0 0 0 0 0 4.9859 5.5957 -3.3338 H 0 0 0 0 0 0 1.4398 3.4366 -0.0461 N 0 3 0 0 0 0 0.7501 4.1669 -0.1544 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC00040188 > -10.0617 > 5.73592e-05 > 1 > ZINC00040188-120 $$$$ ZINC00040432 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.4292 4.5686 -1.2599 C 0 0 0 0 0 0 0.8632 5.7656 -0.7758 C 0 0 0 0 0 0 1.5986 6.5886 0.1009 C 0 0 0 0 0 0 2.9020 6.2203 0.4913 C 0 0 0 0 0 0 3.4697 5.0227 0.0104 C 0 0 0 0 0 0 2.7269 4.1959 -0.8553 C 0 0 0 0 0 0 3.4546 2.6676 -1.4564 S 0 0 0 0 0 0 4.8489 2.9453 -1.8274 O 0 0 0 0 0 0 2.5336 2.0337 -2.4126 O 0 0 0 0 0 0 3.5079 1.6505 -0.0609 N 0 0 1 0 0 0 4.5784 1.7243 0.9306 C 0 0 0 0 0 0 4.2965 0.5539 1.8701 C 0 0 0 0 0 0 2.7748 0.4169 1.8326 C 0 0 0 0 0 0 2.3791 0.8262 0.3978 C 0 0 1 0 0 0 2.3607 -0.0664 -0.2292 H 0 0 0 0 0 0 0.9962 1.4999 0.3280 C 0 0 0 0 0 0 0.6347 2.2888 1.2017 O 0 0 0 0 0 0 0.2314 1.2153 -0.7336 N 0 0 0 0 0 0 -1.0487 1.7555 -0.8524 N 0 0 0 0 0 0 0.9058 8.0529 0.6903 Cl 0 0 0 0 0 0 0.8731 3.9317 -1.9313 H 0 0 0 0 0 0 -0.1342 6.0537 -1.0738 H 0 0 0 0 0 0 3.4640 6.8584 1.1575 H 0 0 0 0 0 0 4.4710 4.7350 0.2933 H 0 0 0 0 0 0 5.5581 1.6545 0.4547 H 0 0 0 0 0 0 4.5162 2.6739 1.4622 H 0 0 0 0 0 0 4.7591 -0.3522 1.4758 H 0 0 0 0 0 0 4.6837 0.7168 2.8765 H 0 0 0 0 0 0 2.3394 1.0842 2.5783 H 0 0 0 0 0 0 2.4492 -0.5949 2.0751 H 0 0 0 0 0 0 0.6038 0.6601 -1.4942 H 0 0 0 0 0 0 -1.2924 2.1704 0.0486 H 0 0 0 0 0 0 -1.0371 2.5035 -1.5426 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00040432 > 14_S_10_16_13_15 > -4.57769 > 6.98624e-05 > 1 > 10_S_7_14_11 > 14_S_10_16_13_15 > 10_S_7_14_11 > 14_S_10_16_13_15 > ZINC00040432-121 $$$$ ZINC00042420 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -0.5625 0.0076 0.0003 C 0 0 0 0 0 0 -0.1473 1.4548 -0.2295 C 0 0 0 0 0 0 0.9708 1.6970 -0.6706 O 0 0 0 0 0 0 -1.0727 2.3828 0.0464 N 0 0 0 0 0 0 -0.9281 3.7894 -0.0209 C 0 0 0 0 0 0 -2.0463 4.6597 -0.0194 C 0 0 0 0 0 0 -1.6446 5.9044 -0.0078 N 0 0 0 0 0 0 -0.2410 5.8253 -0.0191 O 0 0 0 0 0 0 0.1821 4.4850 -0.0210 N 0 0 0 0 0 0 -3.3950 4.2590 -0.0187 N 0 0 0 0 0 0 -4.6043 4.9361 0.1259 C 0 0 0 0 0 0 -4.7951 6.2678 0.3876 C 0 0 0 0 0 0 -6.4842 6.6784 0.4916 S 0 0 0 0 0 0 -6.8785 4.9918 0.1797 C 0 0 0 0 0 0 -5.7960 4.2238 0.0101 N 0 0 0 0 0 0 -8.2739 4.4731 0.0871 C 0 0 0 0 0 0 -9.1536 5.0355 1.1220 C 0 0 0 0 0 0 -9.8492 5.4768 1.9349 N 0 0 0 0 0 0 -0.8631 -0.1483 1.0364 H 0 0 0 0 0 0 -1.3893 -0.2651 -0.6553 H 0 0 0 0 0 0 0.2719 -0.6620 -0.2124 H 0 0 0 0 0 0 -1.9713 2.0559 0.3537 H 0 0 0 0 0 0 -3.5440 3.2856 -0.2150 H 0 0 0 0 0 0 -4.0476 7.0361 0.5234 H 0 0 0 0 0 0 -8.6872 4.7206 -0.8898 H 0 0 0 0 0 0 -8.2720 3.3885 0.1902 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 18 3 0 0 0 M END > ZINC00042420 > -53.3413 > 0.000138201 > 1 > ZINC00042420-122 $$$$ ZINC00047075 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -8.4954 -0.3504 1.3897 C 0 0 0 0 0 0 -7.1811 0.3225 1.0510 C 0 0 0 0 0 0 -7.0262 1.7109 1.2415 C 0 0 0 0 0 0 -5.8050 2.3341 0.9232 C 0 0 0 0 0 0 -4.7401 1.5629 0.4167 C 0 0 0 0 0 0 -4.8754 0.1763 0.2289 C 0 0 0 0 0 0 -6.1072 -0.4412 0.5467 C 0 0 0 0 0 0 -3.7083 -0.5524 -0.3106 C 0 0 0 0 0 0 -2.5604 0.0920 -0.6933 C 0 0 0 0 0 0 -2.4358 1.5463 -0.4167 C 0 0 0 0 0 0 -1.4310 2.2268 -0.6172 O 0 0 0 0 0 0 -3.5125 2.1700 0.0920 N 0 0 0 0 0 0 -3.4159 3.1597 0.2523 H 0 0 0 0 0 0 -1.2777 -0.5653 -1.1512 C 0 0 0 0 0 0 -0.9945 -1.6603 -1.7703 N 0 0 0 0 0 0 -1.9065 -2.4409 -2.3997 C 0 0 0 0 0 0 -2.6686 -2.0564 -3.8182 S 0 0 0 0 0 0 -2.1208 -3.5925 -1.7522 N 0 0 0 0 0 0 -3.8794 -1.8853 -0.2982 O 0 0 0 0 0 0 -8.4675 -0.7397 2.4076 H 0 0 0 0 0 0 -9.3266 0.3511 1.3121 H 0 0 0 0 0 0 -8.6925 -1.1798 0.7097 H 0 0 0 0 0 0 -7.8428 2.3030 1.6293 H 0 0 0 0 0 0 -5.6970 3.3990 1.0686 H 0 0 0 0 0 0 -6.2341 -1.5042 0.4020 H 0 0 0 0 0 0 -0.4127 0.0778 -0.9697 H 0 0 0 0 0 0 -1.5001 -3.8523 -1.0002 H 0 0 0 0 0 0 -2.7277 -4.2678 -2.1970 H 0 0 0 0 0 0 -3.1460 -2.2885 -0.7458 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00047075 > -0.51557 > 0.000101445 > 1 > ZINC00047075-123 $$$$ ZINC00048040 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -1.9962 5.7465 0.7652 C 0 0 0 0 0 0 -2.4432 5.9167 2.0953 N 0 0 0 0 0 0 -3.1528 6.5996 2.3003 H 0 0 0 0 0 0 -1.9714 5.2064 3.1554 C 0 0 0 0 0 0 -2.5238 5.4466 4.7044 S 0 0 0 0 0 0 -0.9354 4.2266 2.7654 C 0 0 0 0 0 0 -0.5893 4.1534 1.4407 C 0 0 0 0 0 0 -1.0828 4.8927 0.3847 N 0 0 0 0 0 0 0.3890 3.1678 1.3379 N 0 0 0 0 0 0 0.5686 2.7337 2.6021 C 0 0 0 0 0 0 -0.1924 3.3250 3.5195 N 0 0 0 0 0 0 1.0957 2.7559 0.1261 C 0 0 1 0 0 0 0.3737 2.8393 -0.6875 H 0 0 0 0 0 0 2.2559 3.7318 -0.1622 C 0 0 0 0 0 0 2.7967 3.6494 -1.5973 C 0 0 0 0 0 0 3.8457 4.5819 -1.7464 O 0 0 0 0 0 0 1.5660 1.2821 0.1750 C 0 0 0 0 0 0 0.4896 0.4102 0.4582 O 0 0 0 0 0 0 -2.4953 6.4119 0.0590 H 0 0 0 0 0 0 1.2817 1.9670 2.8655 H 0 0 0 0 0 0 1.9117 4.7535 0.0078 H 0 0 0 0 0 0 3.0625 3.5675 0.5534 H 0 0 0 0 0 0 3.1783 2.6540 -1.8248 H 0 0 0 0 0 0 2.0071 3.8729 -2.3166 H 0 0 0 0 0 0 4.1452 4.5764 -2.6442 H 0 0 0 0 0 0 2.3468 1.1477 0.9249 H 0 0 0 0 0 0 1.9964 0.9846 -0.7812 H 0 0 0 0 0 0 0.8083 -0.4792 0.5101 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 17 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC00048040 > 12_S_9_17_14_13 > 12.2635 > 6.39145e-05 > 1 > 12_S_9_17_14_13 > 12_S_9_17_14_13 > ZINC00048040-124 $$$$ ZINC00048041 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.2182 2.9543 0.0406 C 0 0 0 0 0 0 1.1734 2.7801 -0.1361 N 0 0 0 0 0 0 1.7809 3.5823 -0.1380 H 0 0 0 0 0 0 1.7750 1.5722 -0.3100 C 0 0 0 0 0 0 3.4165 1.4142 -0.5110 S 0 0 0 0 0 0 0.8106 0.4514 -0.2973 C 0 0 0 0 0 0 -0.5160 0.7489 -0.1200 C 0 0 0 0 0 0 -1.0973 1.9871 0.0597 N 0 0 0 0 0 0 -1.2016 -0.4626 -0.1539 N 0 0 0 0 0 0 -0.2451 -1.3952 -0.3298 C 0 0 0 0 0 0 0.9927 -0.9211 -0.4316 N 0 0 0 0 0 0 -2.6355 -0.6866 -0.0086 C 0 0 2 0 0 0 -3.1135 0.2934 0.0206 H 0 0 0 0 0 0 -2.9649 -1.4056 1.3183 C 0 0 0 0 0 0 -2.4199 -0.6914 2.5650 C 0 0 0 0 0 0 -2.8025 -1.4142 3.7163 O 0 0 0 0 0 0 -3.1935 -1.4299 -1.2379 C 0 0 0 0 0 0 -4.6071 -1.4170 -1.2193 O 0 0 0 0 0 0 -0.5055 3.9997 0.1648 H 0 0 0 0 0 0 -0.4615 -2.4526 -0.3830 H 0 0 0 0 0 0 -4.0479 -1.4995 1.4105 H 0 0 0 0 0 0 -2.5782 -2.4248 1.2897 H 0 0 0 0 0 0 -1.3314 -0.6219 2.5370 H 0 0 0 0 0 0 -2.8109 0.3255 2.6239 H 0 0 0 0 0 0 -2.4683 -0.9733 4.4838 H 0 0 0 0 0 0 -2.8565 -0.9451 -2.1559 H 0 0 0 0 0 0 -2.8394 -2.4613 -1.2681 H 0 0 0 0 0 0 -4.9320 -1.8856 -1.9742 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 17 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC00048041 > 12_R_9_17_14_13 > 11.1406 > 9.34776e-05 > 1 > 12_R_9_17_14_13 > 12_R_9_17_14_13 > ZINC00048041-125 $$$$ ZINC00049138 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.0820 1.2222 0.1648 C 0 0 0 0 0 0 -0.8784 1.2075 1.3599 C 0 0 0 0 0 0 -0.1845 0.9117 2.6467 C 0 0 0 0 0 0 0.3734 1.8660 3.3991 N 0 0 0 0 0 0 0.9898 1.3498 4.5283 N 0 0 0 0 0 0 0.9041 0.0173 4.5883 C 0 0 0 0 0 0 0.0258 -0.7237 3.2600 S 0 0 0 0 0 0 1.4098 -0.7805 5.6008 N 0 0 0 0 0 0 2.7230 -0.3213 6.6087 S 0 0 0 0 0 0 2.8043 -1.3983 7.6059 O 0 0 0 0 0 0 3.8451 -0.0455 5.6999 O 0 0 0 0 0 0 2.1878 1.1872 7.4180 C 0 0 0 0 0 0 2.7184 2.4303 7.0223 C 0 0 0 0 0 0 2.2875 3.6084 7.6641 C 0 0 0 0 0 0 1.3333 3.5374 8.7001 C 0 0 0 0 0 0 0.8093 2.2896 9.0966 C 0 0 0 0 0 0 1.2372 1.1109 8.4536 C 0 0 0 0 0 0 0.9255 4.6566 9.3093 N 0 0 0 0 0 0 0.5764 0.2579 0.0439 H 0 0 0 0 0 0 0.8559 1.9796 0.2965 H 0 0 0 0 0 0 -0.4488 1.4452 -0.7607 H 0 0 0 0 0 0 -1.3792 2.1726 1.4475 H 0 0 0 0 0 0 -1.6596 0.4632 1.2044 H 0 0 0 0 0 0 1.3198 -1.7731 5.4779 H 0 0 0 0 0 0 3.4420 2.4731 6.2215 H 0 0 0 0 0 0 2.6947 4.5586 7.3507 H 0 0 0 0 0 0 0.0815 2.2244 9.8921 H 0 0 0 0 0 0 0.8470 0.1482 8.7486 H 0 0 0 0 0 0 0.1676 4.6454 9.9765 H 0 0 0 0 0 0 1.2016 5.5662 8.9679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00049138 > -43.1173 > 0.000102476 > 1 > ZINC00049138-126 $$$$ ZINC00049138 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.2747 0.8647 0.1255 C 0 0 0 0 0 0 -0.6959 1.5774 1.4162 C 0 0 0 0 0 0 0.1380 1.1798 2.5858 C 0 0 0 0 0 0 1.2843 1.7870 2.8896 N 0 0 0 0 0 0 1.8881 1.2205 4.0027 N 0 0 0 0 0 0 1.2043 0.1857 4.5209 C 0 0 0 0 0 0 -0.2727 -0.1698 3.6262 S 0 0 0 0 0 0 2.8237 -0.2809 6.5505 S 0 0 0 0 0 0 2.9369 -1.3251 7.5819 O 0 0 0 0 0 0 4.0542 0.1179 5.8501 O 0 0 0 0 0 0 2.1974 1.1699 7.4131 C 0 0 0 0 0 0 2.6219 2.4575 7.0300 C 0 0 0 0 0 0 2.1223 3.5909 7.7035 C 0 0 0 0 0 0 1.2006 3.4346 8.7601 C 0 0 0 0 0 0 0.7859 2.1432 9.1488 C 0 0 0 0 0 0 1.2843 1.0100 8.4737 C 0 0 0 0 0 0 0.7090 4.5144 9.3868 N 0 0 0 0 0 0 -0.3613 -0.2171 0.2308 H 0 0 0 0 0 0 0.7634 1.0923 -0.1201 H 0 0 0 0 0 0 -0.8957 1.1740 -0.7147 H 0 0 0 0 0 0 -0.6219 2.6579 1.2898 H 0 0 0 0 0 0 -1.7388 1.3584 1.6447 H 0 0 0 0 0 0 3.3193 2.5537 6.2096 H 0 0 0 0 0 0 2.4526 4.5703 7.3933 H 0 0 0 0 0 0 0.0864 2.0051 9.9588 H 0 0 0 0 0 0 0.9801 0.0101 8.7482 H 0 0 0 0 0 0 -0.1457 4.3914 9.9057 H 0 0 0 0 0 0 0.7902 5.3952 8.9040 H 0 0 0 0 0 0 1.5493 -0.5390 5.5943 N 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 8 29 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M CHG 1 29 -1 M END > ZINC00049138 > -11.3774 > 0.000169448 > 1 > ZINC00049138-127 $$$$ ZINC00049988 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.1984 -0.6253 0.2648 C 0 0 0 0 0 0 -0.0586 -0.0152 0.0866 C 0 0 0 0 0 0 -0.1375 1.3316 -0.3121 C 0 0 0 0 0 0 1.0403 2.0683 -0.5329 C 0 0 0 0 0 0 2.2976 1.4594 -0.3540 C 0 0 0 0 0 0 2.3849 0.1061 0.0479 C 0 0 0 0 0 0 3.5640 -0.5172 0.2321 N 0 0 0 0 0 0 4.8633 0.1158 0.1487 C 0 0 1 0 0 0 4.8405 1.0118 0.7746 H 0 0 0 0 0 0 5.9207 -0.8931 0.6508 C 0 0 1 0 0 0 5.8814 -1.7906 0.0308 H 0 0 0 0 0 0 7.3154 -0.2453 0.5857 C 0 0 1 0 0 0 8.0797 -1.0004 0.7781 H 0 0 0 0 0 0 7.5821 0.4018 -0.7843 C 0 0 1 0 0 0 7.7829 -0.3836 -1.5153 H 0 0 0 0 0 0 6.3706 1.2282 -1.2601 C 0 0 0 0 0 0 5.1861 0.4458 -1.1664 O 0 0 0 0 0 0 8.7249 1.2364 -0.6513 O 0 0 0 0 0 0 7.4470 0.7534 1.5853 O 0 0 0 0 0 0 5.7191 -1.2178 2.0049 O 0 0 0 0 0 0 -1.8349 2.1548 -0.5543 Br 0 0 0 0 0 0 1.2406 -1.6594 0.5737 H 0 0 0 0 0 0 -0.9637 -0.5790 0.2559 H 0 0 0 0 0 0 0.9782 3.1007 -0.8422 H 0 0 0 0 0 0 3.1865 2.0430 -0.5395 H 0 0 0 0 0 0 3.5837 -1.5056 0.4422 H 0 0 0 0 0 0 6.5074 1.5397 -2.2959 H 0 0 0 0 0 0 6.2563 2.1391 -0.6692 H 0 0 0 0 0 0 8.9456 1.5808 -1.5054 H 0 0 0 0 0 0 8.1609 1.2950 1.2568 H 0 0 0 0 0 0 6.1200 -0.4866 2.4677 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00049988 > 8_R_17_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_R_18_12_16_15 > 3.90484 > 8.83986e-05 > 1 > 8_R_17_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_R_18_12_16_15 > 8_R_17_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_R_18_12_16_15 > ZINC00049988-128 $$$$ ZINC00050252 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.7172 3.4759 0.4762 C 0 0 0 0 0 0 1.5545 1.9973 0.1897 C 0 0 0 0 0 0 0.2704 1.4614 -0.0484 C 0 0 0 0 0 0 0.1178 0.0849 -0.3088 C 0 0 0 0 0 0 1.2503 -0.7510 -0.3248 C 0 0 0 0 0 0 2.5350 -0.2240 -0.0903 C 0 0 0 0 0 0 2.6858 1.1530 0.1700 C 0 0 0 0 0 0 1.0484 -2.4920 -0.6920 S 0 0 0 0 0 0 2.3698 -3.0772 -0.9620 O 0 0 0 0 0 0 0.1412 -3.0834 0.2991 O 0 0 0 0 0 0 0.2037 -2.4682 -2.1762 N 0 0 1 0 0 0 0.9784 -2.1188 -3.3637 C 0 0 0 0 0 0 1.4878 -3.3389 -4.0489 C 0 0 0 0 0 0 0.6858 -4.3651 -4.3610 N 0 0 0 0 0 0 1.3773 -5.4018 -4.9698 N 0 0 0 0 0 0 2.6775 -5.1303 -5.0807 C 0 0 0 0 0 0 3.1806 -3.5656 -4.4688 S 0 0 0 0 0 0 3.5811 -6.0053 -5.6436 N 0 0 0 0 0 0 1.6409 3.6619 1.5479 H 0 0 0 0 0 0 2.6878 3.8361 0.1337 H 0 0 0 0 0 0 0.9462 4.0588 -0.0287 H 0 0 0 0 0 0 -0.6011 2.1006 -0.0298 H 0 0 0 0 0 0 -0.8582 -0.3406 -0.4931 H 0 0 0 0 0 0 3.3950 -0.8778 -0.1078 H 0 0 0 0 0 0 3.6713 1.5558 0.3564 H 0 0 0 0 0 0 -0.1708 -3.4091 -2.3114 H 0 0 0 0 0 0 0.3389 -1.5757 -4.0593 H 0 0 0 0 0 0 1.8098 -1.4622 -3.1038 H 0 0 0 0 0 0 3.2639 -6.9559 -5.7583 H 0 0 0 0 0 0 4.5555 -5.8956 -5.4113 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00050252 > -41.361 > 0.000159837 > 1 > 11_R_8_12_26 > 11_R_8_12_26 > ZINC00050252-129 $$$$ ZINC00050812 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -3.1965 3.1838 4.8380 C 0 0 0 0 0 0 -2.3643 2.7589 3.6456 C 0 0 0 0 0 0 -2.9032 1.8720 2.6885 C 0 0 0 0 0 0 -2.1265 1.4707 1.5831 C 0 0 0 0 0 0 -0.8119 1.9540 1.4424 C 0 0 0 0 0 0 -0.2680 2.8410 2.3914 C 0 0 0 0 0 0 -1.0460 3.2414 3.4964 C 0 0 0 0 0 0 0.1520 1.4642 0.0149 S 0 0 0 0 0 0 0.2765 0.0015 0.0037 O 0 0 0 0 0 0 1.3360 2.3306 -0.0769 O 0 0 0 0 0 0 -0.8716 1.8783 -1.2859 N 0 0 1 0 0 0 -1.0345 3.2906 -1.6180 C 0 0 0 0 0 0 -1.6527 3.4887 -2.9970 C 0 0 0 0 0 0 -1.5222 2.6131 -3.8530 O 0 0 0 0 0 0 -2.3246 4.6255 -3.2190 N 0 0 0 0 0 0 -2.9018 4.8709 -4.4639 N 0 0 0 0 0 0 -3.0467 2.4913 5.6668 H 0 0 0 0 0 0 -2.9187 4.1839 5.1721 H 0 0 0 0 0 0 -4.2581 3.1962 4.5892 H 0 0 0 0 0 0 -3.9096 1.4937 2.7986 H 0 0 0 0 0 0 -2.5237 0.7925 0.8414 H 0 0 0 0 0 0 0.7418 3.2051 2.2679 H 0 0 0 0 0 0 -0.6250 3.9164 4.2281 H 0 0 0 0 0 0 -0.5999 1.3616 -2.1246 H 0 0 0 0 0 0 -1.6404 3.7720 -0.8502 H 0 0 0 0 0 0 -0.0593 3.7794 -1.6215 H 0 0 0 0 0 0 -2.4095 5.3312 -2.5016 H 0 0 0 0 0 0 -2.3590 4.3607 -5.1624 H 0 0 0 0 0 0 -3.8400 4.4743 -4.4787 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 M END > ZINC00050812 > -26.4651 > 9.03529e-05 > 1 > 11_R_8_12_24 > 11_R_8_12_24 > ZINC00050812-130 $$$$ ZINC00050943 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -3.0073 1.0512 0.9157 C 0 0 0 0 0 0 -2.1105 1.8132 1.8776 C 0 0 0 0 0 0 -2.6490 2.2198 3.1177 C 0 0 0 0 0 0 -1.8677 2.9302 4.0544 C 0 0 0 0 0 0 -0.5171 3.2315 3.7411 C 0 0 0 0 0 0 0.0255 2.8352 2.5051 C 0 0 0 0 0 0 -0.7612 2.1347 1.5725 C 0 0 0 0 0 0 0.0343 1.6758 0.0200 S 0 0 0 0 0 0 1.3362 2.3455 -0.0916 O 0 0 0 0 0 0 -0.9462 1.7566 -1.0699 O 0 0 0 0 0 0 0.3593 0.0232 0.2379 N 0 0 0 0 0 0 0.5589 4.1331 4.8729 S 0 0 0 0 0 0 0.3696 3.6531 6.2477 O 0 0 0 0 0 0 1.9006 4.2169 4.2829 O 0 0 0 0 0 0 -0.0639 5.7125 4.8123 N 0 0 0 0 0 0 -2.5037 3.3395 5.3731 C 0 0 0 0 0 0 -2.5082 0.1642 0.5276 H 0 0 0 0 0 0 -3.9251 0.7212 1.4032 H 0 0 0 0 0 0 -3.2893 1.6867 0.0753 H 0 0 0 0 0 0 -3.6770 1.9838 3.3550 H 0 0 0 0 0 0 1.0539 3.0664 2.2693 H 0 0 0 0 0 0 1.0810 -0.2480 -0.4265 H 0 0 0 0 0 0 -0.4942 -0.5064 0.0833 H 0 0 0 0 0 0 0.3234 6.2312 5.5975 H 0 0 0 0 0 0 0.2210 6.1378 3.9329 H 0 0 0 0 0 0 -2.3332 4.3954 5.5824 H 0 0 0 0 0 0 -3.5819 3.1792 5.3641 H 0 0 0 0 0 0 -2.0881 2.7543 6.1941 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC00050943 > -40.6964 > 2.97138e-05 > 1 > ZINC00050943-131 $$$$ ZINC00056660 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.4301 0.2710 -3.2945 C 0 0 0 0 0 0 -0.9077 0.5907 -2.0937 C 0 0 0 0 0 0 -0.6777 -0.3704 -1.1215 N 0 0 0 0 0 0 -1.0640 -1.7152 -1.3483 C 0 0 0 0 0 0 -0.9443 -2.5874 -0.4977 O 0 0 0 0 0 0 -1.5733 -1.9916 -2.5626 N 0 0 0 0 0 0 -1.8307 -2.9512 -2.7242 H 0 0 0 0 0 0 -1.7800 -1.1157 -3.5779 C 0 0 0 0 0 0 -2.3962 -1.5331 -5.0604 S 0 0 0 0 0 0 -0.1306 -0.0156 0.2500 C 0 0 1 0 0 0 -0.9080 -0.3355 0.9483 H 0 0 0 0 0 0 1.2482 -0.6732 0.5066 C 0 0 1 0 0 0 1.5358 -1.3132 -0.3287 H 0 0 0 0 0 0 2.1983 0.5210 0.6548 C 0 0 1 0 0 0 3.1473 0.3322 0.1502 H 0 0 0 0 0 0 1.4250 1.6600 -0.0243 C 0 0 1 0 0 0 1.5569 1.5643 -1.1038 H 0 0 0 0 0 0 0.0759 1.3677 0.3181 O 0 0 0 0 0 0 1.7729 3.0875 0.4184 C 0 0 0 0 0 0 1.1184 3.9929 -0.4443 O 0 0 0 0 0 0 2.4654 0.7879 2.0372 O 0 0 0 0 0 0 1.2997 -1.3862 1.7185 O 0 0 0 0 0 0 -1.6008 1.0403 -4.0358 H 0 0 0 0 0 0 -0.6796 1.6286 -1.9030 H 0 0 0 0 0 0 1.4728 3.2680 1.4519 H 0 0 0 0 0 0 2.8476 3.2584 0.3493 H 0 0 0 0 0 0 0.1864 3.8598 -0.3359 H 0 0 0 0 0 0 3.1509 1.4371 2.1007 H 0 0 0 0 0 0 1.6525 -0.7322 2.3230 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 26 1 0 0 0 20 27 1 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 M END > ZINC00056660 > 10_R_18_3_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > -0.0762195 > 5.9912e-05 > 1 > 10_R_18_3_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > 10_R_18_3_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > ZINC00056660-132 $$$$ ZINC00057180 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 4.8988 -2.4701 -3.6501 C 0 0 0 0 0 0 3.8676 -2.1772 -2.7370 C 0 0 0 0 0 0 3.1059 -1.0021 -2.8846 C 0 0 0 0 0 0 3.3683 -0.1245 -3.9563 C 0 0 0 0 0 0 4.3989 -0.4175 -4.8703 C 0 0 0 0 0 0 5.1654 -1.5895 -4.7169 C 0 0 0 0 0 0 6.1451 -1.8670 -5.5851 N 0 0 0 0 0 0 1.8222 -0.6590 -1.7229 S 0 0 0 0 0 0 1.8447 1.1333 -1.4191 C 0 0 2 0 0 0 2.8932 1.4203 -1.3216 H 0 0 0 0 0 0 1.1195 1.4646 -0.0912 C 0 0 1 0 0 0 1.6325 0.9694 0.7346 H 0 0 0 0 0 0 1.1186 2.9845 0.1499 C 0 0 1 0 0 0 2.1498 3.3150 0.2867 H 0 0 0 0 0 0 0.5226 3.7067 -1.0581 C 0 0 2 0 0 0 -0.5252 3.4245 -1.1832 H 0 0 0 0 0 0 1.3183 3.3081 -2.3138 C 0 0 0 0 0 0 1.2754 1.8946 -2.4880 O 0 0 0 0 0 0 0.6019 5.1022 -0.8191 O 0 0 0 0 0 0 0.3996 3.3688 1.3030 O 0 0 0 0 0 0 -0.1940 0.9322 -0.1637 O 0 0 0 0 0 0 5.4777 -3.3729 -3.5214 H 0 0 0 0 0 0 3.6639 -2.8547 -1.9211 H 0 0 0 0 0 0 2.7794 0.7690 -4.0935 H 0 0 0 0 0 0 4.5896 0.2633 -5.6867 H 0 0 0 0 0 0 6.6277 -2.7539 -5.5620 H 0 0 0 0 0 0 6.2751 -1.3153 -6.4209 H 0 0 0 0 0 0 0.8913 3.7804 -3.1988 H 0 0 0 0 0 0 2.3558 3.6394 -2.2446 H 0 0 0 0 0 0 0.1225 5.5465 -1.5034 H 0 0 0 0 0 0 0.1967 4.2852 1.1622 H 0 0 0 0 0 0 -0.1218 0.0851 -0.5820 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC00057180 > 9_R_8_18_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > 14.4248 > 0.000102477 > 1 > 9_R_8_18_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > 9_R_8_18_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > ZINC00057180-133 $$$$ ZINC00057187 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.5717 -2.0382 -0.5389 C 0 0 0 0 0 0 -0.4856 -0.5652 -0.9024 C 0 0 0 0 0 0 -0.3778 -0.1935 -2.0696 O 0 0 0 0 0 0 -0.5301 0.2341 0.1711 O 0 0 0 0 0 0 -0.4829 1.6474 0.0083 C 0 0 1 0 0 0 -0.9281 1.9697 -0.9348 H 0 0 0 0 0 0 -1.2231 2.3108 1.1558 C 0 0 0 0 0 0 -0.4871 3.6525 1.3151 C 0 0 2 0 0 0 -1.0965 4.5293 1.0816 H 0 0 0 0 0 0 0.6239 3.5948 0.4707 O 0 0 0 0 0 0 0.9220 2.2378 0.1602 C 0 0 2 0 0 0 1.4296 1.7619 1.0017 H 0 0 0 0 0 0 1.7926 2.1961 -1.1051 C 0 0 0 0 0 0 3.1299 2.5192 -0.7695 O 0 0 0 0 0 0 -0.0211 3.8522 2.7408 N 0 0 0 0 0 0 1.3208 3.8677 3.1003 C 0 0 0 0 0 0 1.7203 4.0761 4.3744 C 0 0 0 0 0 0 0.6794 4.3001 5.3505 C 0 0 0 0 0 0 -0.5872 4.3056 5.0016 N 0 0 0 0 0 0 -1.0077 4.1005 3.7169 C 0 0 0 0 0 0 -2.1992 4.1293 3.4202 O 0 0 0 0 0 0 0.9642 4.5140 6.6401 N 0 0 0 0 0 0 0.2745 -2.3224 0.0858 H 0 0 0 0 0 0 -1.4930 -2.2381 0.0076 H 0 0 0 0 0 0 -0.5615 -2.6517 -1.4397 H 0 0 0 0 0 0 -2.2816 2.4698 0.9505 H 0 0 0 0 0 0 -1.1292 1.7265 2.0725 H 0 0 0 0 0 0 1.7943 1.1954 -1.5364 H 0 0 0 0 0 0 1.4087 2.8767 -1.8662 H 0 0 0 0 0 0 3.6371 2.5765 -1.5655 H 0 0 0 0 0 0 2.0929 3.7113 2.3616 H 0 0 0 0 0 0 2.7742 4.0698 4.6109 H 0 0 0 0 0 0 1.9127 4.5305 6.9774 H 0 0 0 0 0 0 0.1873 4.6680 7.2655 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00057187 > 5_S_4_11_7_6 > 8_S_10_15_7_9 > 11_R_10_5_13_12 > -24.4632 > 6.99832e-05 > 1 > 5_S_4_11_7_6 > 8_S_10_15_7_9 > 11_R_10_5_13_12 > 5_S_4_11_7_6 > 8_S_10_15_7_9 > 11_R_10_5_13_12 > ZINC00057187-134 $$$$ ZINC00057272 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.8499 5.5204 -1.0049 C 0 0 0 0 0 0 2.9573 4.8451 -0.2477 C 0 0 0 0 0 0 2.3807 3.6489 -0.6632 N 0 0 0 0 0 0 2.6386 3.1821 -1.9692 C 0 0 0 0 0 0 2.0558 2.2041 -2.4232 O 0 0 0 0 0 0 3.5541 3.8677 -2.7177 N 0 0 0 0 0 0 4.1482 4.9625 -2.3023 C 0 0 0 0 0 0 5.0239 5.5425 -3.1305 N 0 0 0 0 0 0 1.3249 2.9279 0.1580 C 0 0 1 0 0 0 0.4047 3.0809 -0.4106 H 0 0 0 0 0 0 1.6625 1.4320 0.4279 C 0 0 1 0 0 0 2.4351 1.0670 -0.2484 H 0 0 0 0 0 0 2.1765 1.4237 1.8740 C 0 0 1 0 0 0 3.1752 0.9864 1.9226 H 0 0 0 0 0 0 2.2225 2.9031 2.2726 C 0 0 1 0 0 0 3.2089 3.2908 2.0142 H 0 0 0 0 0 0 1.2509 3.5089 1.4257 O 0 0 0 0 0 0 1.9398 3.2140 3.7487 C 0 0 0 0 0 0 2.1732 4.9540 4.0650 Cl 0 0 0 0 0 0 1.3190 0.6577 2.7103 O 0 0 0 0 0 0 0.5192 0.5889 0.3245 O 0 0 0 0 0 0 4.2946 6.4290 -0.6256 H 0 0 0 0 0 0 2.7077 5.2757 0.7110 H 0 0 0 0 0 0 5.5042 6.3930 -2.8852 H 0 0 0 0 0 0 5.1722 5.1041 -4.0276 H 0 0 0 0 0 0 0.9177 2.9514 4.0230 H 0 0 0 0 0 0 2.6138 2.6600 4.4020 H 0 0 0 0 0 0 1.0450 -0.0798 2.1736 H 0 0 0 0 0 0 -0.1539 0.9813 0.8644 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 M END > ZINC00057272 > 9_R_17_3_11_10 > 11_R_21_9_13_12 > 13_S_20_15_11_14 > 15_R_17_18_13_16 > -7.97597 > 7.71201e-05 > 1 > 9_R_17_3_11_10 > 11_R_21_9_13_12 > 13_S_20_15_11_14 > 15_R_17_18_13_16 > 9_R_17_3_11_10 > 11_R_21_9_13_12 > 13_S_20_15_11_14 > 15_R_17_18_13_16 > ZINC00057272-135 $$$$ ZINC00057331 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.3908 1.1170 -0.3133 C 0 0 0 0 0 0 -3.6041 1.6321 -0.0167 C 0 0 0 0 0 0 -3.7794 2.9228 0.4642 N 0 0 0 0 0 0 -2.6438 3.7599 0.5961 C 0 0 0 0 0 0 -2.7228 4.9250 0.9684 O 0 0 0 0 0 0 -1.4222 3.2195 0.3055 N 0 0 0 0 0 0 -1.2587 1.9901 -0.1235 C 0 0 0 0 0 0 -0.0097 1.5861 -0.3813 N 0 0 0 0 0 0 -5.2117 3.4018 0.6924 C 0 0 1 0 0 0 -5.7471 2.5045 1.0047 H 0 0 0 0 0 0 -5.4233 4.5447 1.7055 C 0 0 1 0 0 0 -4.6255 4.6031 2.4458 H 0 0 0 0 0 0 -5.5851 5.7893 0.8191 C 0 0 1 0 0 0 -4.7922 6.5132 1.0124 H 0 0 0 0 0 0 -5.4570 5.2609 -0.6297 C 0 0 1 0 0 0 -4.4265 5.3913 -0.9630 H 0 0 0 0 0 0 -5.7286 3.8689 -0.5116 O 0 0 0 0 0 0 -6.4041 5.9052 -1.6574 C 0 0 0 0 0 0 -5.9883 5.5994 -2.9770 O 0 0 0 0 0 0 -6.8312 6.4233 1.0897 O 0 0 0 0 0 0 -6.5589 4.3040 2.3759 F 0 0 0 0 0 0 -2.3122 0.1027 -0.6763 H 0 0 0 0 0 0 -4.4665 1.0011 -0.1755 H 0 0 0 0 0 0 0.1880 0.6658 -0.7386 H 0 0 0 0 0 0 0.7309 2.2571 -0.2393 H 0 0 0 0 0 0 -7.4324 5.5803 -1.4956 H 0 0 0 0 0 0 -6.3869 6.9900 -1.5427 H 0 0 0 0 0 0 -6.5887 6.0040 -3.5838 H 0 0 0 0 0 0 -7.3393 5.8091 1.6048 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 M END > ZINC00057331 > 9_R_17_3_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_17_13_18_16 > 3.0247 > 6.7763e-05 > 1 > 9_R_17_3_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_17_13_18_16 > 9_R_17_3_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_17_13_18_16 > ZINC00057331-136 $$$$ ZINC00057366 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -5.5256 -1.1657 1.2184 C 0 0 0 0 0 0 -4.2551 -0.6303 1.8800 C 0 0 0 0 0 0 -3.5819 -1.6945 2.4612 O 0 0 0 0 0 0 -2.2540 -1.6691 1.9679 C 0 0 1 0 0 0 -1.5103 -1.7708 2.7590 H 0 0 0 0 0 0 -2.0277 -2.6781 0.8385 C 0 0 1 0 0 0 -2.9393 -2.7834 0.2470 H 0 0 0 0 0 0 -1.0326 -2.0444 0.0471 O 0 0 0 0 0 0 -1.2733 -0.6680 0.0233 C 0 0 1 0 0 0 -1.7401 -0.3684 -0.9187 H 0 0 0 0 0 0 -2.1295 -0.3428 1.2605 C 0 0 1 0 0 0 -1.7050 0.4395 1.8915 H 0 0 0 0 0 0 -3.4659 -0.0598 0.8997 O 0 0 0 0 0 0 0.0537 0.0550 0.0727 N 0 0 0 0 0 0 1.2595 -0.6029 0.2746 C 0 0 0 0 0 0 2.4406 0.0540 0.2961 C 0 0 0 0 0 0 2.3893 1.4834 0.0946 C 0 0 0 0 0 0 1.2453 2.0989 -0.0999 N 0 0 0 0 0 0 0.0427 1.4490 -0.1308 C 0 0 0 0 0 0 -1.0063 2.0554 -0.3222 O 0 0 0 0 0 0 3.4984 2.2314 0.0975 N 0 0 0 0 0 0 -1.5288 -4.0435 1.3307 C 0 0 0 0 0 0 -1.6390 -5.0017 0.2955 O 0 0 0 0 0 0 -4.5490 0.4167 2.9618 C 0 0 0 0 0 0 -6.1656 -1.6367 1.9645 H 0 0 0 0 0 0 -6.0711 -0.3489 0.7452 H 0 0 0 0 0 0 -5.2684 -1.9030 0.4580 H 0 0 0 0 0 0 1.2858 -1.6723 0.4206 H 0 0 0 0 0 0 3.3559 -0.4963 0.4570 H 0 0 0 0 0 0 4.4120 1.8270 0.2222 H 0 0 0 0 0 0 3.3861 3.2226 -0.0565 H 0 0 0 0 0 0 -0.4996 -3.9787 1.6859 H 0 0 0 0 0 0 -2.1427 -4.3783 2.1683 H 0 0 0 0 0 0 -1.3126 -5.8328 0.6053 H 0 0 0 0 0 0 -3.6234 0.7619 3.4219 H 0 0 0 0 0 0 -5.0607 1.2721 2.5201 H 0 0 0 0 0 0 -5.1837 -0.0160 3.7352 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 19 1 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 21 1 0 0 0 18 19 1 0 0 0 19 20 2 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 24 35 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC00057366 > 4_S_3_11_6_5 > 6_S_8_4_22_7 > 9_S_8_14_11_10 > 11_S_13_9_4_12 > -19.6372 > 5.64132e-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 > ZINC00057366-137 $$$$ 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 > ZINC00057394-138 $$$$ ZINC00057493 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.9502 -3.9142 -0.0055 C 0 0 0 0 0 0 -0.4384 -2.5212 -0.1292 C 0 0 0 0 0 0 0.7567 -2.2428 -0.6591 N 0 0 0 0 0 0 1.0222 -0.8821 -0.6674 N 0 0 0 0 0 0 0.0244 -0.1669 -0.1384 C 0 0 0 0 0 0 -1.3530 -1.1147 0.4006 S 0 0 0 0 0 0 -0.0100 1.2128 -0.0249 N 0 0 0 0 0 0 1.3951 2.1993 0.0321 S 0 0 0 0 0 0 0.8712 3.5726 0.0058 O 0 0 0 0 0 0 2.1790 1.7105 1.1756 O 0 0 0 0 0 0 2.2598 1.8728 -1.5050 C 0 0 0 0 0 0 3.4291 1.0879 -1.5073 C 0 0 0 0 0 0 4.0976 0.8363 -2.7220 C 0 0 0 0 0 0 3.5970 1.3739 -3.9258 C 0 0 0 0 0 0 2.4290 2.1641 -3.9174 C 0 0 0 0 0 0 1.7578 2.4141 -2.7038 C 0 0 0 0 0 0 4.2329 1.1352 -5.0785 N 0 0 0 0 0 0 -0.2724 -4.5053 0.6104 H 0 0 0 0 0 0 -1.9380 -3.9188 0.4548 H 0 0 0 0 0 0 -1.0190 -4.3737 -0.9915 H 0 0 0 0 0 0 -0.8030 1.6056 0.4498 H 0 0 0 0 0 0 3.7980 0.6741 -0.5803 H 0 0 0 0 0 0 4.9904 0.2283 -2.7163 H 0 0 0 0 0 0 2.0404 2.5842 -4.8336 H 0 0 0 0 0 0 0.8641 3.0198 -2.6816 H 0 0 0 0 0 0 3.8384 1.4163 -5.9644 H 0 0 0 0 0 0 5.0031 0.4832 -5.1236 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC00057493 > -40.0795 > 8.66882e-05 > 1 > ZINC00057493-139 $$$$ 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 > ZINC00058676-140 $$$$ ZINC00066417 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 1.2267 2.3398 -0.3626 C 0 0 0 0 0 0 0.1245 1.2920 -0.2972 C 0 0 0 0 0 0 0.4246 0.1111 -0.1500 O 0 0 0 0 0 0 -1.1315 1.7555 -0.3957 N 0 0 0 0 0 0 -2.3646 1.0472 -0.3574 C 0 0 0 0 0 0 -2.4758 -0.3501 -0.5747 C 0 0 0 0 0 0 -3.7367 -0.9778 -0.5323 C 0 0 0 0 0 0 -4.8878 -0.2085 -0.2823 C 0 0 0 0 0 0 -4.7944 1.1778 -0.0755 C 0 0 0 0 0 0 -3.5362 1.8048 -0.1187 C 0 0 0 0 0 0 -3.4396 3.5138 0.1267 Cl 0 0 0 0 0 0 -6.4970 -0.9801 -0.2092 S 0 0 0 0 0 0 -7.4330 -0.2340 -1.0587 O 0 0 0 0 0 0 -6.3311 -2.4331 -0.3389 O 0 0 0 0 0 0 -6.9668 -0.7006 1.3985 N 0 0 0 0 0 0 1.1831 2.8850 -1.3054 H 0 0 0 0 0 0 1.1323 3.0479 0.4606 H 0 0 0 0 0 0 2.2059 1.8651 -0.2908 H 0 0 0 0 0 0 -1.2263 2.7599 -0.4347 H 0 0 0 0 0 0 -1.6107 -0.9619 -0.7829 H 0 0 0 0 0 0 -3.8236 -2.0427 -0.6955 H 0 0 0 0 0 0 -5.6922 1.7489 0.1110 H 0 0 0 0 0 0 -6.4640 -1.3484 2.0011 H 0 0 0 0 0 0 -7.9698 -0.8603 1.4651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 M END > ZINC00066417 > -44.6083 > 0.000189286 > 1 > ZINC00066417-141 $$$$ ZINC00067214 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -5.6781 4.1847 -0.7287 C 0 0 0 0 0 0 -5.0372 3.5950 0.5228 C 0 0 0 0 0 0 -5.7208 3.4796 1.5388 O 0 0 0 0 0 0 -3.6048 3.1863 0.4457 C 0 0 0 0 0 0 -2.9865 2.6200 1.5824 C 0 0 0 0 0 0 -1.6362 2.2221 1.5435 C 0 0 0 0 0 0 -0.8766 2.3758 0.3655 C 0 0 0 0 0 0 -1.4883 2.9541 -0.7720 C 0 0 0 0 0 0 -2.8393 3.3515 -0.7324 C 0 0 0 0 0 0 0.4831 1.9642 0.4105 N 0 0 0 0 0 0 1.3406 1.7109 -0.5950 C 0 0 0 0 0 0 1.0613 1.8052 -1.7875 O 0 0 0 0 0 0 2.7525 1.2851 -0.1987 C 0 0 0 0 0 0 2.8644 0.4645 1.4262 S 0 0 0 0 0 0 4.6403 0.1927 1.4422 C 0 0 0 0 0 0 5.3790 0.5678 0.5419 O 0 0 0 0 0 0 5.0494 -0.4672 2.5678 N 0 0 0 0 0 0 -5.6342 3.4702 -1.5501 H 0 0 0 0 0 0 -6.7239 4.4235 -0.5366 H 0 0 0 0 0 0 -5.1650 5.0997 -1.0226 H 0 0 0 0 0 0 -3.5513 2.4872 2.4952 H 0 0 0 0 0 0 -1.1942 1.7910 2.4301 H 0 0 0 0 0 0 -0.9397 3.1104 -1.6889 H 0 0 0 0 0 0 -3.2678 3.7852 -1.6235 H 0 0 0 0 0 0 0.8543 1.7684 1.3275 H 0 0 0 0 0 0 3.1409 0.6109 -0.9634 H 0 0 0 0 0 0 3.3894 2.1701 -0.2033 H 0 0 0 0 0 0 4.3562 -0.7402 3.2448 H 0 0 0 0 0 0 6.0346 -0.6625 2.6515 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC00067214 > -41.1489 > 0.000120196 > 1 > ZINC00067214-142 $$$$ ZINC00068899 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 2.3653 -1.8238 3.2492 C 0 0 0 0 0 0 1.1705 -1.2130 2.7813 O 0 0 0 0 0 0 1.2709 -0.1734 1.8813 C 0 0 0 0 0 0 2.4892 0.4764 1.5748 C 0 0 0 0 0 0 2.5511 1.5245 0.6264 C 0 0 0 0 0 0 1.3501 1.9530 -0.0021 C 0 0 0 0 0 0 0.1322 1.3200 0.3267 C 0 0 0 0 0 0 0.0805 0.2567 1.2578 C 0 0 0 0 0 0 -1.0813 -0.4012 1.6028 O 0 0 0 0 0 0 -2.3015 0.0086 1.0032 C 0 0 0 0 0 0 1.3167 3.0448 -0.9930 N 0 3 0 0 0 0 0.4313 3.8842 -0.8737 O 0 0 0 0 0 0 2.1436 3.0426 -1.8977 O 0 5 0 0 0 0 3.8495 2.1928 0.3676 C 0 0 0 0 0 0 4.9864 1.6142 0.1714 N 0 0 0 0 0 0 5.0474 0.2563 0.0519 N 0 0 0 0 0 0 6.1824 -0.4772 0.0319 C 0 0 0 0 0 0 6.1989 -2.1241 0.0056 S 0 0 0 0 0 0 7.2964 0.2705 0.0443 N 0 0 0 0 0 0 2.9964 -2.1598 2.4248 H 0 0 0 0 0 0 2.9341 -1.1474 3.8882 H 0 0 0 0 0 0 2.1102 -2.7000 3.8452 H 0 0 0 0 0 0 3.3969 0.1882 2.0839 H 0 0 0 0 0 0 -0.7610 1.6721 -0.1662 H 0 0 0 0 0 0 -2.5353 1.0469 1.2422 H 0 0 0 0 0 0 -2.2768 -0.1185 -0.0798 H 0 0 0 0 0 0 -3.1141 -0.6078 1.3876 H 0 0 0 0 0 0 3.8376 3.2832 0.3359 H 0 0 0 0 0 0 4.1655 -0.2392 0.0218 H 0 0 0 0 0 0 7.1911 1.2740 0.0524 H 0 0 0 0 0 0 8.1941 -0.1873 0.0231 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M CHG 2 11 1 13 -1 M END > ZINC00068899 > -14.509 > 6.81368e-05 > 1 > ZINC00068899-143 $$$$ ZINC00069706 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -3.3917 4.4172 -3.8482 C 0 0 0 0 0 0 -3.6972 5.7644 -3.5521 N 0 0 0 0 0 0 -3.9457 6.3955 -4.2943 H 0 0 0 0 0 0 -3.6835 6.2889 -2.3100 C 0 0 0 0 0 0 -3.9538 7.4666 -2.0899 O 0 0 0 0 0 0 -3.3114 5.2957 -1.2675 C 0 0 0 0 0 0 -3.0329 4.0197 -1.6793 C 0 0 0 0 0 0 -3.0562 3.5147 -2.9641 N 0 0 0 0 0 0 -2.7124 3.2953 -0.5337 N 0 0 0 0 0 0 -2.8532 4.1784 0.4764 C 0 0 0 0 0 0 -3.1971 5.4128 0.1124 N 0 0 0 0 0 0 -2.3511 1.8397 -0.4468 C 0 0 1 0 0 0 -3.2297 1.3208 -0.8320 H 0 0 0 0 0 0 -1.0466 1.5647 -1.2206 C 0 0 1 0 0 0 -0.6770 2.4877 -1.6729 H 0 0 0 0 0 0 -0.1071 1.0532 -0.1340 C 0 0 2 0 0 0 -0.1507 -0.0359 -0.0631 H 0 0 0 0 0 0 -0.6945 1.6730 1.1344 C 0 0 1 0 0 0 -0.4369 2.7325 1.1928 H 0 0 0 0 0 0 -2.0877 1.5305 0.8920 O 0 0 0 0 0 0 -0.3145 0.9565 2.4353 C 0 0 0 0 0 0 -1.0333 1.7937 3.8353 Cl 0 0 0 0 0 0 1.2106 1.4866 -0.4073 O 0 0 0 0 0 0 -1.1818 0.5564 -2.1986 O 0 0 0 0 0 0 -3.4612 4.1865 -4.9126 H 0 0 0 0 0 0 -2.6961 3.9091 1.5112 H 0 0 0 0 0 0 -0.6713 -0.0737 2.4409 H 0 0 0 0 0 0 0.7652 0.9472 2.5803 H 0 0 0 0 0 0 1.7916 1.1395 0.2518 H 0 0 0 0 0 0 -0.3263 0.4377 -2.5856 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 28 1 0 0 0 23 29 1 0 0 0 24 30 1 0 0 0 M END > ZINC00069706 > 12_R_20_9_14_13 > 14_R_24_12_16_15 > 16_R_23_18_14_17 > 18_R_20_21_16_19 > 30.6074 > 9.54505e-05 > 1 > 12_R_20_9_14_13 > 14_R_24_12_16_15 > 16_R_23_18_14_17 > 18_R_20_21_16_19 > 12_R_20_9_14_13 > 14_R_24_12_16_15 > 16_R_23_18_14_17 > 18_R_20_21_16_19 > ZINC00069706-144 $$$$ ZINC00069706 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -3.2535 4.4315 -3.9629 C 0 0 0 0 0 0 -3.6464 5.6708 -3.8150 N 0 0 0 0 0 0 -2.5908 2.6180 -3.0576 H 0 0 0 0 0 0 -3.7651 6.2295 -2.5227 C 0 0 0 0 0 0 -4.1286 7.3869 -2.3218 O 0 0 0 0 0 0 -3.4206 5.3360 -1.3644 C 0 0 0 0 0 0 -3.0261 4.0653 -1.6335 C 0 0 0 0 0 0 -2.9283 3.5701 -2.9189 N 0 0 0 0 0 0 -2.7554 3.4225 -0.4387 N 0 0 0 0 0 0 -3.0248 4.3577 0.4948 C 0 0 0 0 0 0 -3.4212 5.5421 0.0149 N 0 0 0 0 0 0 -2.3321 2.0027 -0.2748 C 0 0 1 0 0 0 -3.2047 1.4140 -0.5616 H 0 0 0 0 0 0 -1.0732 1.7498 -1.1147 C 0 0 1 0 0 0 -0.5770 2.6948 -1.3527 H 0 0 0 0 0 0 -0.2265 0.9396 -0.1532 C 0 0 2 0 0 0 -0.5415 -0.1062 -0.1336 H 0 0 0 0 0 0 -0.5681 1.6253 1.1719 C 0 0 1 0 0 0 -0.1041 2.6128 1.2189 H 0 0 0 0 0 0 -1.9789 1.7821 1.0618 O 0 0 0 0 0 0 -0.2269 0.8084 2.4240 C 0 0 0 0 0 0 -0.6625 1.7171 3.8941 Cl 0 0 0 0 0 0 1.1282 1.0591 -0.5361 O 0 0 0 0 0 0 -1.3208 0.9947 -2.2800 O 0 0 0 0 0 0 -3.1537 3.9880 -4.9554 H 0 0 0 0 0 0 -2.9288 4.1639 1.5536 H 0 0 0 0 0 0 -0.7681 -0.1377 2.4434 H 0 0 0 0 0 0 0.8401 0.5946 2.4780 H 0 0 0 0 0 0 1.6675 0.5741 0.0705 H 0 0 0 0 0 0 -0.4703 0.6894 -2.5751 H 0 0 0 0 0 0 1 25 1 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 2 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 28 1 0 0 0 23 29 1 0 0 0 24 30 1 0 0 0 M END > ZINC00069706 > 12_R_20_9_14_13 > 14_R_24_12_16_15 > 16_R_23_18_14_17 > 18_R_20_21_16_19 > 37.4118 > 9.35086e-05 > 1 > 12_R_20_9_14_13 > 14_R_24_12_16_15 > 16_R_23_18_14_17 > 18_R_20_21_16_19 > 12_R_20_9_14_13 > 14_R_24_12_16_15 > 16_R_23_18_14_17 > 18_R_20_21_16_19 > ZINC00069706-145 $$$$ ZINC00069706 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -3.2186 4.5247 -3.8618 C 0 0 0 0 0 0 -3.5295 5.7974 -3.6022 N 0 0 0 0 0 0 -3.8544 7.5869 -1.0714 H 0 0 0 0 0 0 -3.5639 6.2192 -2.3243 C 0 0 0 0 0 0 -3.8801 7.5047 -2.0149 O 0 0 0 0 0 0 -3.2687 5.3084 -1.2965 C 0 0 0 0 0 0 -2.9509 3.9912 -1.7167 C 0 0 0 0 0 0 -2.9131 3.5489 -3.0021 N 0 0 0 0 0 0 -2.6919 3.2944 -0.5491 N 0 0 0 0 0 0 -2.8977 4.1958 0.4367 C 0 0 0 0 0 0 -3.2300 5.4395 0.0801 N 0 0 0 0 0 0 -2.3436 1.8448 -0.4335 C 0 0 1 0 0 0 -3.2297 1.3210 -0.7971 H 0 0 0 0 0 0 -1.0478 1.5286 -1.2096 C 0 0 1 0 0 0 -0.6512 2.4345 -1.6727 H 0 0 0 0 0 0 -0.1177 1.0029 -0.1211 C 0 0 2 0 0 0 -0.2062 -0.0815 -0.0251 H 0 0 0 0 0 0 -0.6726 1.6809 1.1323 C 0 0 1 0 0 0 -0.3856 2.7345 1.1501 H 0 0 0 0 0 0 -2.0734 1.5775 0.9120 O 0 0 0 0 0 0 -0.2978 1.0033 2.4551 C 0 0 0 0 0 0 -1.0018 1.9018 3.8244 Cl 0 0 0 0 0 0 1.2160 1.3772 -0.4093 O 0 0 0 0 0 0 -1.2218 0.5172 -2.1744 O 0 0 0 0 0 0 -3.2104 4.2494 -4.9067 H 0 0 0 0 0 0 -2.7946 3.9232 1.4791 H 0 0 0 0 0 0 -0.6684 -0.0211 2.4993 H 0 0 0 0 0 0 0.7825 0.9845 2.5969 H 0 0 0 0 0 0 1.7978 0.9435 0.1962 H 0 0 0 0 0 0 -0.4025 0.4398 -2.6418 H 0 0 0 0 0 0 1 25 1 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 2 4 2 0 0 0 3 5 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 28 1 0 0 0 23 29 1 0 0 0 24 30 1 0 0 0 M END > ZINC00069706 > 12_R_20_9_14_13 > 14_R_24_12_16_15 > 16_R_23_18_14_17 > 18_R_20_21_16_19 > -25.3383 > 0.000151911 > 1 > 12_R_20_9_14_13 > 14_R_24_12_16_15 > 16_R_23_18_14_17 > 18_R_20_21_16_19 > 12_R_20_9_14_13 > 14_R_24_12_16_15 > 16_R_23_18_14_17 > 18_R_20_21_16_19 > ZINC00069706-146 $$$$ ZINC00078285 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 6.1368 10.5514 -1.0638 C 0 0 0 0 0 0 4.9997 9.7159 -0.4456 C 0 0 0 0 0 0 3.6493 10.2591 -0.9609 C 0 0 0 0 0 0 2.4405 9.3959 -0.5792 C 0 0 0 0 0 0 1.3571 9.9684 -0.4517 O 0 0 0 0 0 0 2.6020 7.9262 -0.4055 C 0 0 0 0 0 0 1.5092 7.1710 -0.1314 C 0 0 0 0 0 0 1.4600 5.8001 0.0778 N 0 0 0 0 0 0 0.2462 5.1161 0.2605 N 0 0 0 0 0 0 0.1429 3.7438 0.1562 C 0 0 0 0 0 0 -1.2746 3.2485 0.4440 C 0 0 0 0 0 0 -2.1824 4.0316 0.7337 O 0 0 0 0 0 0 -1.4481 1.9186 0.3592 N 0 0 0 0 0 0 -2.3664 1.5553 0.5411 H 0 0 0 0 0 0 -0.4870 1.0312 0.0499 C 0 0 0 0 0 0 -0.6995 -0.1722 -0.0139 O 0 0 0 0 0 0 0.7332 1.5696 -0.1853 N 0 0 0 0 0 0 1.4809 0.9308 -0.4207 H 0 0 0 0 0 0 1.1018 2.9117 -0.1461 N 0 0 0 0 0 0 3.9728 7.3470 -0.5296 C 0 0 0 0 0 0 4.2171 6.1494 -0.3649 O 0 0 0 0 0 0 5.1506 8.2518 -0.9122 C 0 0 0 0 0 0 5.1031 9.8304 1.0942 C 0 0 0 0 0 0 6.0631 11.6013 -0.7760 H 0 0 0 0 0 0 7.1160 10.1936 -0.7419 H 0 0 0 0 0 0 6.1194 10.5120 -2.1539 H 0 0 0 0 0 0 3.6641 10.3314 -2.0487 H 0 0 0 0 0 0 3.4838 11.2708 -0.5888 H 0 0 0 0 0 0 0.5393 7.6428 -0.0460 H 0 0 0 0 0 0 2.3104 5.2424 -0.0219 H 0 0 0 0 0 0 -0.5832 5.6354 0.5302 H 0 0 0 0 0 0 5.2492 8.2120 -1.9973 H 0 0 0 0 0 0 6.0657 7.8199 -0.5054 H 0 0 0 0 0 0 4.3309 9.2651 1.6169 H 0 0 0 0 0 0 6.0652 9.4624 1.4538 H 0 0 0 0 0 0 5.0134 10.8679 1.4199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC00078285 > 32.7038 > 0.00010608 > 1 > ZINC00078285-147 $$$$ ZINC00083467 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.4990 1.1815 2.9527 C 0 0 0 0 0 0 -2.6511 0.4151 2.4591 N 0 0 0 0 0 0 -2.9151 0.2846 1.1279 C 0 0 0 0 0 0 -3.8594 -0.5589 0.6269 C 0 0 0 0 0 0 -4.6710 -1.3645 1.5753 C 0 0 0 0 0 0 -5.5085 -2.1774 1.1766 O 0 0 0 0 0 0 -4.4244 -1.1036 2.8949 N 0 0 0 0 0 0 -3.4656 -0.2297 3.3610 C 0 0 0 0 0 0 -3.3310 -0.0353 4.5717 O 0 0 0 0 0 0 -5.2305 -1.8074 3.9145 C 0 0 0 0 0 0 -3.8988 -0.4924 -0.7610 N 0 0 0 0 0 0 -2.9731 0.4178 -1.0393 C 0 0 0 0 0 0 -2.3629 0.9674 0.0291 N 0 0 0 0 0 0 -1.3775 2.0378 -0.0697 C 0 0 0 0 0 0 0.0099 1.5035 -0.4308 C 0 0 0 0 0 0 0.1507 0.7525 -1.3946 O 0 0 0 0 0 0 1.0420 1.8964 0.3286 N 0 0 0 0 0 0 2.3325 1.4578 0.0409 N 0 0 0 0 0 0 -1.1916 0.8950 3.9603 H 0 0 0 0 0 0 -0.6206 1.0069 2.3368 H 0 0 0 0 0 0 -1.7304 2.2460 2.9853 H 0 0 0 0 0 0 -5.9831 -2.4879 3.5141 H 0 0 0 0 0 0 -4.5849 -2.4006 4.5641 H 0 0 0 0 0 0 -5.7616 -1.0889 4.5409 H 0 0 0 0 0 0 -2.7485 0.7138 -2.0548 H 0 0 0 0 0 0 -1.3714 2.6467 0.8295 H 0 0 0 0 0 0 -1.6887 2.7078 -0.8718 H 0 0 0 0 0 0 0.9135 2.5284 1.1061 H 0 0 0 0 0 0 2.5159 0.5980 0.5555 H 0 0 0 0 0 0 2.3635 1.2174 -0.9513 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00083467 > 29.2263 > 0.000112558 > 1 > ZINC00083467-148 $$$$ ZINC00089840 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 8.4666 6.0570 4.1241 C 0 0 0 0 0 0 7.3411 5.7187 3.1642 C 0 0 0 0 0 0 6.0696 5.3750 3.6648 C 0 0 0 0 0 0 5.0212 5.0601 2.7787 C 0 0 0 0 0 0 5.2165 5.0806 1.3777 C 0 0 0 0 0 0 6.4977 5.4282 0.8914 C 0 0 0 0 0 0 7.5518 5.7443 1.7684 C 0 0 0 0 0 0 9.0949 6.1604 1.1128 Cl 0 0 0 0 0 0 4.1165 4.7492 0.4461 C 0 0 0 0 0 0 4.2615 4.8012 -0.9081 N 0 0 0 0 0 0 3.1144 4.4518 -1.3958 N 0 0 0 0 0 0 2.3195 4.1959 -0.3333 N 0 0 3 0 0 0 2.9198 4.3676 0.8656 N 0 0 0 0 0 0 0.9347 3.7798 -0.4677 C 0 0 0 0 0 0 0.7613 2.2611 -0.3775 C 0 0 0 0 0 0 0.0527 1.6745 -1.1961 O 0 0 0 0 0 0 1.3646 1.6145 0.6326 N 0 0 0 0 0 0 1.2146 0.2373 0.7796 N 0 0 0 0 0 0 8.8247 7.0714 3.9451 H 0 0 0 0 0 0 8.1426 5.9911 5.1629 H 0 0 0 0 0 0 9.3017 5.3696 3.9859 H 0 0 0 0 0 0 5.8901 5.3513 4.7302 H 0 0 0 0 0 0 4.0529 4.8009 3.1825 H 0 0 0 0 0 0 6.6809 5.4540 -0.1731 H 0 0 0 0 0 0 0.5525 4.1332 -1.4261 H 0 0 0 0 0 0 0.3420 4.2595 0.3109 H 0 0 0 0 0 0 1.9351 2.1162 1.3031 H 0 0 0 0 0 0 0.3617 -0.0339 0.2874 H 0 0 0 0 0 0 1.9873 -0.2342 0.3125 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00089840 > 9.67545 > 0.000117322 > 1 > ZINC00089840-149 $$$$ ZINC00093090 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.2532 1.4740 0.2124 C 0 0 0 0 0 0 -0.1346 1.0571 0.1709 N 0 0 0 0 0 0 -1.3011 1.7870 0.0660 C 0 0 0 0 0 0 -1.3448 3.1175 0.0068 N 0 0 0 0 0 0 -2.7105 3.3707 -0.0170 C 0 0 0 0 0 0 -3.4183 2.2144 0.0158 C 0 0 0 0 0 0 -2.5019 1.1625 0.0324 N 0 0 0 0 0 0 -2.7607 -0.2756 -0.0126 C 0 0 0 0 0 0 -2.5630 -0.9700 1.3449 C 0 0 1 0 0 0 -3.0096 -0.3737 2.1433 H 0 0 0 0 0 0 -3.1468 -2.3898 1.3914 C 0 0 0 0 0 0 -2.6869 -3.0166 2.5805 O 0 0 0 0 0 0 -1.1894 -1.1485 1.6132 O 0 0 0 0 0 0 -4.8811 2.1980 0.0244 C 0 0 0 0 0 0 -5.5445 1.1648 0.0858 O 0 0 0 0 0 0 -5.4340 3.4238 -0.0285 N 0 0 0 0 0 0 -6.4384 3.4680 -0.0292 H 0 0 0 0 0 0 -4.7853 4.6169 -0.0724 C 0 0 0 0 0 0 -5.4383 5.6578 -0.1177 O 0 0 0 0 0 0 -3.4163 4.6033 -0.0620 N 0 0 0 0 0 0 -2.6690 5.8610 -0.1007 C 0 0 0 0 0 0 1.5194 1.9915 -0.7097 H 0 0 0 0 0 0 1.4154 2.1572 1.0467 H 0 0 0 0 0 0 1.9105 0.6130 0.3336 H 0 0 0 0 0 0 -0.3104 0.1159 0.5344 H 0 0 0 0 0 0 -3.7712 -0.4483 -0.3757 H 0 0 0 0 0 0 -2.1089 -0.7200 -0.7662 H 0 0 0 0 0 0 -4.2379 -2.3574 1.3770 H 0 0 0 0 0 0 -2.8250 -2.9746 0.5274 H 0 0 0 0 0 0 -3.0948 -3.8686 2.6536 H 0 0 0 0 0 0 -1.1946 -1.8449 2.2700 H 0 0 0 0 0 0 -2.9046 6.4159 -1.0096 H 0 0 0 0 0 0 -2.9289 6.4852 0.7551 H 0 0 0 0 0 0 -1.5902 5.7050 -0.0794 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00093090 > 9_S_13_11_8_10 > -54.1345 > 0.000141001 > 1 > 9_S_13_11_8_10 > 9_S_13_11_8_10 > ZINC00093090-150 $$$$ ZINC00093090 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.2315 1.5277 0.0381 C 0 0 0 0 0 0 -0.1116 0.9680 0.0148 N 0 0 0 0 0 0 -1.2527 1.6513 -0.0216 C 0 0 0 0 0 0 -2.6832 3.3148 -0.0176 C 0 0 0 0 0 0 -3.3796 2.1585 -0.0285 C 0 0 0 0 0 0 -2.4909 1.1148 -0.0528 N 0 0 0 0 0 0 -2.7681 -0.3372 -0.0802 C 0 0 0 0 0 0 -2.8761 -0.9340 1.3332 C 0 0 1 0 0 0 -3.7233 -0.4930 1.8623 H 0 0 0 0 0 0 -3.0039 -2.4652 1.3679 C 0 0 0 0 0 0 -2.8134 -2.8734 2.7140 O 0 0 0 0 0 0 -1.7043 -0.6437 2.0575 O 0 0 0 0 0 0 -4.8705 2.1928 0.0031 C 0 0 0 0 0 0 -5.5500 1.1718 0.0113 O 0 0 0 0 0 0 -5.3880 3.4344 0.0259 N 0 0 0 0 0 0 -6.3939 3.5005 0.0471 H 0 0 0 0 0 0 -4.7151 4.6110 0.0301 C 0 0 0 0 0 0 -5.3331 5.6671 0.0530 O 0 0 0 0 0 0 -3.3476 4.5700 0.0084 N 0 0 0 0 0 0 -2.5869 5.8239 0.0180 C 0 0 0 0 0 0 1.4204 2.1423 -0.8433 H 0 0 0 0 0 0 1.3904 2.1317 0.9328 H 0 0 0 0 0 0 1.9699 0.7239 0.0466 H 0 0 0 0 0 0 -0.1646 -0.0086 0.2977 H 0 0 0 0 0 0 -3.6876 -0.5103 -0.6401 H 0 0 0 0 0 0 -1.9762 -0.8295 -0.6471 H 0 0 0 0 0 0 -3.9844 -2.7824 1.0077 H 0 0 0 0 0 0 -2.2509 -2.9415 0.7371 H 0 0 0 0 0 0 -2.9605 -3.8086 2.7784 H 0 0 0 0 0 0 -1.7199 -1.3063 2.7503 H 0 0 0 0 0 0 -2.8634 6.4468 -0.8353 H 0 0 0 0 0 0 -2.8031 6.3947 0.9235 H 0 0 0 0 0 0 -1.5091 5.6721 -0.0249 H 0 0 0 0 0 0 -1.3527 2.9924 -0.0250 N 0 3 0 0 0 0 -0.5632 3.6222 -0.0003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 6 1 0 0 0 3 34 2 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC00093090 > 8_S_12_10_7_9 > -34.8669 > 0.000111193 > 1 > 8_S_12_10_7_9 > 8_S_12_10_7_9 > ZINC00093090-151 $$$$ ZINC00093095 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.7742 -2.2829 -0.0007 C 0 0 0 0 0 0 3.0650 -1.0217 0.1111 N 0 0 0 0 0 0 2.9186 -0.1713 1.1936 C 0 0 0 0 0 0 3.4621 -0.4023 2.3879 N 0 0 0 0 0 0 3.0341 0.6904 3.1324 C 0 0 0 0 0 0 2.2736 1.5177 2.3763 C 0 0 0 0 0 0 2.2016 0.9734 1.0950 N 0 0 0 0 0 0 1.5175 1.5124 -0.0770 C 0 0 0 0 0 0 0.0438 1.0712 -0.1703 C 0 0 2 0 0 0 0.0014 -0.0156 -0.2695 H 0 0 0 0 0 0 -0.6859 1.7163 -1.3568 C 0 0 0 0 0 0 -2.0281 1.3092 -1.2504 O 0 0 0 0 0 0 -0.6814 1.4276 0.9973 O 0 0 0 0 0 0 1.6672 2.7323 2.9159 C 0 0 0 0 0 0 0.9393 3.4676 2.2472 O 0 0 0 0 0 0 1.9679 2.9564 4.2083 N 0 0 0 0 0 0 1.5789 3.7819 4.6307 H 0 0 0 0 0 0 2.7320 2.1776 5.0194 C 0 0 0 0 0 0 2.9163 2.5195 6.1858 O 0 0 0 0 0 0 3.2688 1.0331 4.4914 N 0 0 0 0 0 0 4.0918 0.1551 5.3239 C 0 0 0 0 0 0 3.3634 -3.0091 0.7018 H 0 0 0 0 0 0 3.6934 -2.6893 -1.0089 H 0 0 0 0 0 0 4.8299 -2.1440 0.2359 H 0 0 0 0 0 0 2.5861 -0.7456 -0.7302 H 0 0 0 0 0 0 2.0557 1.2028 -0.9731 H 0 0 0 0 0 0 1.5963 2.5994 -0.0609 H 0 0 0 0 0 0 -0.6324 2.8054 -1.3125 H 0 0 0 0 0 0 -0.2698 1.3985 -2.3138 H 0 0 0 0 0 0 -2.1818 1.2365 -0.3115 H 0 0 0 0 0 0 -0.4355 2.3126 1.2521 H 0 0 0 0 0 0 4.9675 0.6907 5.6925 H 0 0 0 0 0 0 3.5223 -0.1969 6.1850 H 0 0 0 0 0 0 4.4447 -0.7220 4.7811 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00093095 > 9_R_13_11_8_10 > -50.8279 > 8.7677e-05 > 1 > 9_R_13_11_8_10 > 9_R_13_11_8_10 > ZINC00093095-152 $$$$ ZINC00093095 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.7970 -2.2869 0.1070 C 0 0 0 0 0 0 3.1395 -0.9888 0.0530 N 0 0 0 0 0 0 3.0046 -0.1350 1.0686 C 0 0 0 0 0 0 3.1113 0.7507 3.0751 C 0 0 0 0 0 0 2.4452 1.6056 2.2719 C 0 0 0 0 0 0 2.3660 1.0495 1.0196 N 0 0 0 0 0 0 1.6195 1.5487 -0.1506 C 0 0 0 0 0 0 0.1752 1.0034 -0.1639 C 0 0 2 0 0 0 0.1695 -0.0173 -0.5513 H 0 0 0 0 0 0 -0.8168 1.8587 -0.9683 C 0 0 0 0 0 0 -2.1191 1.3680 -0.6892 O 0 0 0 0 0 0 -0.3578 0.9585 1.1436 O 0 0 0 0 0 0 1.8872 2.8708 2.8381 C 0 0 0 0 0 0 1.3162 3.7141 2.1538 O 0 0 0 0 0 0 2.0973 3.0138 4.1594 N 0 0 0 0 0 0 1.7202 3.8480 4.5807 H 0 0 0 0 0 0 2.7581 2.1711 4.9890 C 0 0 0 0 0 0 2.8638 2.4424 6.1782 O 0 0 0 0 0 0 3.2972 1.0329 4.4544 N 0 0 0 0 0 0 4.0259 0.1008 5.3207 C 0 0 0 0 0 0 3.3064 -2.9480 0.8233 H 0 0 0 0 0 0 3.7550 -2.7700 -0.8709 H 0 0 0 0 0 0 4.8482 -2.1869 0.3818 H 0 0 0 0 0 0 2.7396 -0.7645 -0.8503 H 0 0 0 0 0 0 2.1502 1.2812 -1.0653 H 0 0 0 0 0 0 1.6202 2.6380 -0.1131 H 0 0 0 0 0 0 -0.7588 2.9096 -0.6767 H 0 0 0 0 0 0 -0.6077 1.8008 -2.0379 H 0 0 0 0 0 0 -2.7500 1.8530 -1.2061 H 0 0 0 0 0 0 -1.3019 0.9592 0.9761 H 0 0 0 0 0 0 4.8062 0.6217 5.8800 H 0 0 0 0 0 0 3.3480 -0.3509 6.0476 H 0 0 0 0 0 0 4.5093 -0.7051 4.7698 H 0 0 0 0 0 0 3.4708 -0.3307 2.3154 N 0 3 0 0 0 0 3.9643 -1.1578 2.6196 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 6 1 0 0 0 3 34 2 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC00093095 > 8_R_12_10_7_9 > -34.8748 > 0.000171718 > 1 > 8_R_12_10_7_9 > 8_R_12_10_7_9 > ZINC00093095-153 $$$$ ZINC00094165 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.7429 2.6481 -2.6085 C 0 0 0 0 0 0 2.2824 2.3671 -3.8875 C 0 0 0 0 0 0 3.2814 1.3816 -3.9496 C 0 0 0 0 0 0 3.7318 0.7123 -2.8291 C 0 0 0 0 0 0 3.2205 0.9684 -1.5482 C 0 0 0 0 0 0 2.2074 1.9522 -1.4603 C 0 0 0 0 0 0 1.4811 2.3109 0.1331 S 0 0 0 0 0 0 1.0793 3.7236 0.1417 O 0 0 0 0 0 0 2.3386 1.7523 1.1879 O 0 0 0 0 0 0 0.0300 1.3926 0.1033 N 0 0 2 0 0 0 0.0610 -0.0709 0.1577 C 0 0 0 0 0 0 0.0993 -0.6847 -1.2575 C 0 0 0 0 0 0 -1.0856 -1.6506 -1.3351 C 0 0 0 0 0 0 -2.0923 -1.1100 -0.3234 C 0 0 0 0 0 0 -1.2218 -0.5957 0.8218 C 0 0 0 0 0 0 4.7109 -0.1814 -3.2709 N 0 0 0 0 0 0 5.2346 -0.8084 -2.6811 H 0 0 0 0 0 0 4.8602 -0.0706 -4.6003 C 0 0 0 0 0 0 5.6337 -0.7129 -5.2959 O 0 0 0 0 0 0 4.0036 0.8699 -5.0291 N 0 0 0 0 0 0 3.9030 1.1647 -5.9870 H 0 0 0 0 0 0 0.9737 3.3986 -2.4945 H 0 0 0 0 0 0 1.9408 2.8884 -4.7702 H 0 0 0 0 0 0 3.5680 0.4457 -0.6689 H 0 0 0 0 0 0 -0.6694 1.7946 -0.5166 H 0 0 0 0 0 0 0.9253 -0.3872 0.7456 H 0 0 0 0 0 0 -0.0124 0.0809 -2.0264 H 0 0 0 0 0 0 1.0417 -1.1985 -1.4532 H 0 0 0 0 0 0 -0.7657 -2.6490 -1.0328 H 0 0 0 0 0 0 -1.5002 -1.7280 -2.3410 H 0 0 0 0 0 0 -2.8103 -1.8641 0.0014 H 0 0 0 0 0 0 -2.6529 -0.2830 -0.7614 H 0 0 0 0 0 0 -0.9691 -1.4284 1.4804 H 0 0 0 0 0 0 -1.7320 0.1483 1.4361 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 M END > ZINC00094165 > -5.15444 > 0.000109702 > 1 > 10_S_7_11_25 > 10_S_7_11_25 > ZINC00094165-154 $$$$ ZINC00103473 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.1593 -0.5902 -0.3510 C 0 0 0 0 0 0 -0.0901 0.0107 -0.1020 C 0 0 0 0 0 0 -0.1873 1.3915 0.1670 C 0 0 0 0 0 0 0.9940 2.1783 0.1878 C 0 0 0 0 0 0 2.2422 1.5709 -0.0650 C 0 0 0 0 0 0 2.3371 0.1884 -0.3273 C 0 0 0 0 0 0 3.6753 -0.4158 -0.6271 C 0 0 0 0 0 0 4.5482 0.2116 -1.2116 O 0 0 0 0 0 0 3.8832 -1.6427 -0.1686 N 0 0 0 0 0 0 1.0072 3.9551 0.5153 S 0 0 0 0 0 0 -0.1117 4.3201 1.3948 O 0 0 0 0 0 0 2.3780 4.3439 0.8794 O 0 0 0 0 0 0 0.6985 4.6481 -1.0342 N 0 0 0 0 0 0 -0.6779 4.6324 -1.5578 C 0 0 0 0 0 0 -0.8298 5.5934 -2.7477 C 0 0 0 0 0 0 0.1608 5.3156 -3.7285 O 0 0 0 0 0 0 1.4678 5.5468 -3.2198 C 0 0 0 0 0 0 1.7623 4.5903 -2.0522 C 0 0 0 0 0 0 -1.7697 2.0379 0.4250 Cl 0 0 0 0 0 0 1.2016 -1.6454 -0.5804 H 0 0 0 0 0 0 -0.9886 -0.5891 -0.1290 H 0 0 0 0 0 0 3.1390 2.1753 -0.0593 H 0 0 0 0 0 0 3.1753 -2.1125 0.3693 H 0 0 0 0 0 0 4.7885 -2.0539 -0.3311 H 0 0 0 0 0 0 -0.9279 3.6190 -1.8714 H 0 0 0 0 0 0 -1.3782 4.9063 -0.7672 H 0 0 0 0 0 0 -0.7559 6.6315 -2.4188 H 0 0 0 0 0 0 -1.8160 5.4763 -3.1974 H 0 0 0 0 0 0 1.5695 6.5861 -2.9022 H 0 0 0 0 0 0 2.1919 5.3918 -4.0200 H 0 0 0 0 0 0 2.7222 4.8453 -1.6009 H 0 0 0 0 0 0 1.8462 3.5678 -2.4214 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC00103473 > -21.3254 > 0.000135611 > 1 > ZINC00103473-155 $$$$ ZINC00103479 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.4666 -0.5500 -0.5134 C 0 0 0 0 0 0 2.5268 0.8496 -0.2829 O 0 0 0 0 0 0 1.3538 1.5399 -0.0577 C 0 0 0 0 0 0 0.1118 0.8879 0.1586 C 0 0 0 0 0 0 -1.0574 1.6271 0.4255 C 0 0 0 0 0 0 -1.0150 3.0366 0.4757 C 0 0 0 0 0 0 0.2139 3.6921 0.2669 C 0 0 0 0 0 0 1.3875 2.9577 0.0022 C 0 0 0 0 0 0 2.9055 3.9033 -0.2577 S 0 0 0 0 0 0 3.8015 3.1734 -1.1665 O 0 0 0 0 0 0 2.5328 5.2927 -0.5654 O 0 0 0 0 0 0 3.6614 3.9322 1.2994 N 0 0 0 0 0 0 3.0766 4.7664 2.3635 C 0 0 0 0 0 0 2.2566 3.9116 3.3467 C 0 0 0 0 0 0 3.0557 2.8481 3.8503 O 0 0 0 0 0 0 3.4864 1.9689 2.8186 C 0 0 0 0 0 0 4.3484 2.7244 1.7889 C 0 0 0 0 0 0 -2.2363 3.8416 0.7985 C 0 0 0 0 0 0 -2.1734 4.8758 1.4499 O 0 0 0 0 0 0 -3.3793 3.4050 0.2870 N 0 0 0 0 0 0 1.8033 -0.7916 -1.3451 H 0 0 0 0 0 0 3.4618 -0.9122 -0.7712 H 0 0 0 0 0 0 2.1426 -1.0868 0.3790 H 0 0 0 0 0 0 0.0308 -0.1881 0.1435 H 0 0 0 0 0 0 -1.9819 1.1004 0.6143 H 0 0 0 0 0 0 0.2607 4.7712 0.3154 H 0 0 0 0 0 0 3.8872 5.2603 2.8999 H 0 0 0 0 0 0 2.4622 5.5597 1.9362 H 0 0 0 0 0 0 1.3582 3.5138 2.8739 H 0 0 0 0 0 0 1.9219 4.5260 4.1828 H 0 0 0 0 0 0 2.6211 1.5026 2.3500 H 0 0 0 0 0 0 4.0671 1.1616 3.2652 H 0 0 0 0 0 0 4.6178 2.0730 0.9566 H 0 0 0 0 0 0 5.2853 3.0289 2.2557 H 0 0 0 0 0 0 -3.3918 2.5916 -0.3040 H 0 0 0 0 0 0 -4.2079 3.9499 0.4631 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00103479 > -13.39 > 0.000148188 > 1 > ZINC00103479-156 $$$$ ZINC00103790 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.0752 -0.2685 3.8930 C 0 0 0 0 0 0 -1.3668 -0.1451 2.5009 C 0 0 0 0 0 0 -0.2413 -0.1394 1.7194 C 0 0 0 0 0 0 1.2063 -0.3250 2.6733 S 0 0 0 0 0 0 0.2695 -0.3659 4.1470 C 0 0 0 0 0 0 -0.1929 -0.0134 -0.0571 S 0 0 0 0 0 0 -1.5312 -0.3917 -0.5343 O 0 0 0 0 0 0 1.0113 -0.7201 -0.5157 O 0 0 0 0 0 0 0.0189 1.6779 -0.3777 N 0 0 2 0 0 0 1.3566 2.2902 -0.2510 C 0 0 0 0 0 0 1.4928 3.0995 1.0525 C 0 0 0 0 0 0 0.3415 4.1002 1.2200 C 0 0 0 0 0 0 -1.0075 3.3620 1.1542 C 0 0 2 0 0 0 -1.0433 2.6405 1.9702 H 0 0 0 0 0 0 -1.1186 2.6026 -0.1860 C 0 0 0 0 0 0 -2.1788 4.3391 1.3273 C 0 0 0 0 0 0 -2.3494 5.2546 0.5232 O 0 0 0 0 0 0 -2.9858 4.1507 2.3805 N 0 0 0 0 0 0 -4.0598 5.0085 2.6069 N 0 0 0 0 0 0 -1.8507 -0.2920 4.6459 H 0 0 0 0 0 0 -2.3716 -0.0716 2.1106 H 0 0 0 0 0 0 0.7690 -0.4799 5.0995 H 0 0 0 0 0 0 2.1303 1.5232 -0.3074 H 0 0 0 0 0 0 1.5160 2.9445 -1.1088 H 0 0 0 0 0 0 1.5180 2.4271 1.9087 H 0 0 0 0 0 0 2.4469 3.6279 1.0571 H 0 0 0 0 0 0 0.4416 4.6294 2.1684 H 0 0 0 0 0 0 0.3941 4.8566 0.4346 H 0 0 0 0 0 0 -1.1338 3.3091 -1.0179 H 0 0 0 0 0 0 -2.0600 2.0543 -0.2423 H 0 0 0 0 0 0 -2.8170 3.4055 3.0408 H 0 0 0 0 0 0 -3.8296 5.9081 2.1819 H 0 0 0 0 0 0 -4.8773 4.6546 2.1129 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00103790 > 13_R_16_15_12_14 > 6.87384 > 5.07629e-05 > 1 > 9_R_6_15_10 > 13_R_16_15_12_14 > 9_R_6_15_10 > 13_R_16_15_12_14 > ZINC00103790-157 $$$$ ZINC00103796 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 6.8984 5.7634 0.2891 C 0 0 0 0 0 0 5.7874 5.5797 -0.5886 C 0 0 0 0 0 0 4.8086 6.5218 -0.4119 C 0 0 0 0 0 0 5.2345 7.6696 0.8299 S 0 0 0 0 0 0 6.7483 6.8473 1.1169 C 0 0 0 0 0 0 3.2721 6.6316 -1.3056 S 0 0 0 0 0 0 3.4400 5.8532 -2.5418 O 0 0 0 0 0 0 2.8769 8.0469 -1.3385 O 0 0 0 0 0 0 2.1462 5.7851 -0.3016 N 0 0 2 0 0 0 1.6967 6.4494 0.9370 C 0 0 0 0 0 0 0.4198 5.7969 1.4926 C 0 0 0 0 0 0 0.5906 4.2821 1.6579 C 0 0 0 0 0 0 0.9842 3.6585 0.3078 C 0 0 1 0 0 0 0.1859 3.8549 -0.4096 H 0 0 0 0 0 0 2.2766 4.3150 -0.2199 C 0 0 0 0 0 0 1.1622 2.1390 0.4349 C 0 0 0 0 0 0 2.0222 1.6750 1.1835 O 0 0 0 0 0 0 0.3503 1.3606 -0.2935 N 0 0 0 0 0 0 0.4469 -0.0269 -0.2132 N 0 0 0 0 0 0 7.7556 5.1049 0.2790 H 0 0 0 0 0 0 5.7329 4.7800 -1.3131 H 0 0 0 0 0 0 7.4301 7.2182 1.8696 H 0 0 0 0 0 0 1.5111 7.5063 0.7396 H 0 0 0 0 0 0 2.4994 6.4053 1.6744 H 0 0 0 0 0 0 -0.4144 6.0030 0.8204 H 0 0 0 0 0 0 0.1602 6.2503 2.4500 H 0 0 0 0 0 0 -0.3352 3.8395 2.0273 H 0 0 0 0 0 0 1.3569 4.0753 2.4072 H 0 0 0 0 0 0 3.1264 4.0703 0.4203 H 0 0 0 0 0 0 2.5098 3.9159 -1.2082 H 0 0 0 0 0 0 -0.3549 1.7618 -0.8956 H 0 0 0 0 0 0 1.0835 -0.3586 -0.9358 H 0 0 0 0 0 0 0.8767 -0.2533 0.6850 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00103796 > 13_S_16_15_12_14 > 6.71949 > 9.47199e-05 > 1 > 9_R_6_15_10 > 13_S_16_15_12_14 > 9_R_6_15_10 > 13_S_16_15_12_14 > ZINC00103796-158 $$$$ ZINC00107384 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -8.5054 4.7085 0.1339 C 0 0 0 0 0 0 -7.8195 3.4337 0.1687 N 0 0 0 0 0 0 -6.5155 3.1349 0.1279 C 0 0 0 0 0 0 -6.3371 1.8212 0.1864 N 0 0 0 0 0 0 -7.6208 1.3150 0.2669 N 0 0 0 0 0 0 -8.5063 2.2692 0.2568 N 0 0 0 0 0 0 -5.2462 4.3481 0.0124 S 0 0 0 0 0 0 -3.8108 3.2229 0.0076 C 0 0 0 0 0 0 -2.4637 3.9480 -0.0866 C 0 0 0 0 0 0 -2.4235 5.1777 -0.1502 O 0 0 0 0 0 0 -1.2326 3.1054 -0.0969 C 0 0 0 0 0 0 -1.2849 1.6895 -0.0233 C 0 0 0 0 0 0 -0.0981 0.9290 -0.0358 C 0 0 0 0 0 0 1.1434 1.5804 -0.1218 C 0 0 0 0 0 0 1.2112 2.9794 -0.1952 C 0 0 0 0 0 0 0.0286 3.7427 -0.1830 C 0 0 0 0 0 0 2.4421 3.5662 -0.2775 O 0 0 0 0 0 0 2.3136 0.8926 -0.1373 O 0 0 0 0 0 0 -8.2612 5.2278 -0.7928 H 0 0 0 0 0 0 -9.5847 4.5624 0.1875 H 0 0 0 0 0 0 -8.1852 5.3171 0.9795 H 0 0 0 0 0 0 -3.9022 2.5393 -0.8365 H 0 0 0 0 0 0 -3.8270 2.6278 0.9207 H 0 0 0 0 0 0 -2.2231 1.1585 0.0436 H 0 0 0 0 0 0 -0.1369 -0.1493 0.0201 H 0 0 0 0 0 0 0.0817 4.8210 -0.2396 H 0 0 0 0 0 0 2.3992 4.5096 -0.3232 H 0 0 0 0 0 0 2.9934 1.5542 -0.1997 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC00107384 > -15.0216 > 6.30057e-05 > 1 > ZINC00107384-159 $$$$ ZINC00110250 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 3.9151 4.0156 -0.0167 C 0 0 0 0 0 0 2.5821 3.4424 0.3166 C 0 0 0 0 0 0 1.5479 2.9786 -0.4452 C 0 0 0 0 0 0 0.5874 2.5792 0.5252 C 0 0 0 0 0 0 0.9990 2.7812 1.7615 N 0 0 0 0 0 0 2.2785 3.3350 1.6378 O 0 0 0 0 0 0 -0.6829 2.0223 0.2763 N 0 0 0 0 0 0 -1.2782 1.7417 -0.8931 C 0 0 0 0 0 0 -0.7736 1.9405 -1.9964 O 0 0 0 0 0 0 -2.6795 1.1339 -0.8213 C 0 0 0 0 0 0 -3.3278 0.8836 0.8690 S 0 0 0 0 0 0 -4.8924 0.1959 0.4597 C 0 0 0 0 0 0 -5.7666 -0.1667 1.3957 N 0 0 0 0 0 0 -5.6460 -0.0955 2.3959 H 0 0 0 0 0 0 -6.8783 -0.6609 0.8076 N 0 0 0 0 0 0 -6.5792 -0.5550 -0.4858 C 0 0 0 0 0 0 -5.3500 -0.0259 -0.7661 N 0 0 0 0 0 0 4.7122 3.4079 0.4112 H 0 0 0 0 0 0 4.0628 4.0596 -1.0955 H 0 0 0 0 0 0 4.0089 5.0260 0.3810 H 0 0 0 0 0 0 1.4870 2.9320 -1.5223 H 0 0 0 0 0 0 -1.2231 1.8029 1.0993 H 0 0 0 0 0 0 -3.3607 1.7829 -1.3728 H 0 0 0 0 0 0 -2.6623 0.1762 -1.3428 H 0 0 0 0 0 0 -7.2701 -0.8697 -1.2551 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 M END > ZINC00110250 > -38.5739 > 0.00015552 > 1 > ZINC00110250-160 $$$$ ZINC00120742 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -3.0012 0.6163 2.7609 C 0 0 0 0 0 0 -3.2359 0.6248 1.2852 C 0 0 0 0 0 0 -2.4255 0.9113 0.2223 C 0 0 0 0 0 0 -3.2309 0.7923 -0.9550 C 0 0 0 0 0 0 -4.4445 0.3584 -0.6282 N 0 0 0 0 0 0 -5.2705 0.0019 1.2349 H 0 0 0 0 0 0 -4.4446 0.2822 0.7206 N 0 0 0 0 0 0 -2.9341 1.0316 -2.3657 C 0 0 0 0 0 0 -3.2877 0.3305 -3.4893 C 0 0 0 0 0 0 -2.7801 0.8994 -4.6711 N 0 0 0 0 0 0 -2.0913 1.9904 -4.4921 N 0 0 0 0 0 0 -2.0211 2.4077 -2.8712 S 0 0 0 0 0 0 -4.1071 -0.9204 -3.5665 C 0 0 0 0 0 0 -0.9863 1.3203 0.3155 C 0 0 0 0 0 0 -0.5868 2.0363 1.2334 O 0 0 0 0 0 0 -0.1668 0.7964 -0.6056 N 0 0 0 0 0 0 1.1957 1.0838 -0.5821 N 0 0 0 0 0 0 -2.7741 1.6215 3.1178 H 0 0 0 0 0 0 -3.8730 0.2542 3.3057 H 0 0 0 0 0 0 -2.1556 -0.0237 3.0136 H 0 0 0 0 0 0 -5.1565 -0.7086 -3.3615 H 0 0 0 0 0 0 -4.0478 -1.3809 -4.5528 H 0 0 0 0 0 0 -3.7722 -1.6563 -2.8358 H 0 0 0 0 0 0 -0.5157 0.1640 -1.3113 H 0 0 0 0 0 0 1.3785 1.8816 -1.1883 H 0 0 0 0 0 0 1.4318 1.3725 0.3686 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 14 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 13 21 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 M END > ZINC00120742 > 15.6144 > 8.6187e-05 > 1 > ZINC00120742-161 $$$$ ZINC00122451 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -6.0564 0.1841 0.5712 C 0 0 0 0 0 0 -4.6154 0.3106 0.2144 C 0 0 0 0 0 0 -3.7751 1.3708 0.0414 C 0 0 0 0 0 0 -2.5134 0.7952 -0.2874 C 0 0 0 0 0 0 -2.5927 -0.5325 -0.2863 N 0 0 0 0 0 0 -3.9247 -0.8454 0.0231 O 0 0 0 0 0 0 -1.2901 1.6121 -0.6089 C 0 0 0 0 0 0 -1.3415 2.7295 -1.1276 O 0 0 0 0 0 0 -0.1361 1.0165 -0.2794 N 0 0 0 0 0 0 1.0949 1.6391 -0.5054 N 0 0 0 0 0 0 -4.1004 2.7824 0.1936 C 0 0 0 0 0 0 -5.0155 3.5256 -0.5098 C 0 0 0 0 0 0 -5.0740 5.1828 0.0235 S 0 0 0 0 0 0 -3.8496 4.8014 1.2242 C 0 0 0 0 0 0 -3.4665 3.5238 1.1951 N 0 0 0 0 0 0 -3.2943 5.7972 2.1803 C 0 0 0 0 0 0 -6.6710 0.1310 -0.3268 H 0 0 0 0 0 0 -6.2320 -0.7177 1.1575 H 0 0 0 0 0 0 -6.3863 1.0394 1.1609 H 0 0 0 0 0 0 -0.1679 0.0818 0.1063 H 0 0 0 0 0 0 0.9701 2.3047 -1.2695 H 0 0 0 0 0 0 1.3483 2.1802 0.3195 H 0 0 0 0 0 0 -5.6427 3.2045 -1.3268 H 0 0 0 0 0 0 -2.2408 5.9712 1.9621 H 0 0 0 0 0 0 -3.8315 6.7418 2.0989 H 0 0 0 0 0 0 -3.3868 5.4261 3.2009 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 M END > ZINC00122451 > 12.0821 > 7.55733e-05 > 1 > ZINC00122451-162 $$$$ ZINC00123819 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -1.1064 -8.8002 -1.8652 C 0 0 0 0 0 0 -0.5575 -7.7578 -0.9548 C 0 0 0 0 0 0 -0.4799 -6.3966 -1.0290 C 0 0 0 0 0 0 0.1682 -6.0182 0.1826 C 0 0 0 0 0 0 0.4485 -7.0845 0.9193 N 0 0 0 0 0 0 -0.0089 -8.1952 0.2035 O 0 0 0 0 0 0 0.5176 -4.6684 0.6491 C 0 0 0 0 0 0 1.1896 -4.3626 1.7644 N 0 0 0 0 0 0 1.3817 -2.9884 1.9343 C 0 0 0 0 0 0 0.8232 -2.2289 0.9309 C 0 0 0 0 0 0 0.0672 -3.2432 -0.2819 S 0 0 0 0 0 0 0.8117 -0.7661 0.7153 C 0 0 0 0 0 0 1.6522 -0.0436 1.2492 O 0 0 0 0 0 0 -0.1800 -0.2666 -0.0360 N 0 0 0 0 0 0 -0.2840 1.1055 -0.2586 N 0 0 0 0 0 0 2.1361 -2.5038 3.1351 C 0 0 0 0 0 0 -0.3254 -9.5006 -2.1609 H 0 0 0 0 0 0 -1.8959 -9.3651 -1.3696 H 0 0 0 0 0 0 -1.5225 -8.3535 -2.7678 H 0 0 0 0 0 0 -0.8292 -5.7619 -1.8270 H 0 0 0 0 0 0 -0.8793 -0.8783 -0.4303 H 0 0 0 0 0 0 0.1071 1.5795 0.5567 H 0 0 0 0 0 0 0.3055 1.3559 -1.0505 H 0 0 0 0 0 0 1.5521 -1.7778 3.7007 H 0 0 0 0 0 0 2.3887 -3.3214 3.8109 H 0 0 0 0 0 0 3.0676 -2.0191 2.8421 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 22 1 0 0 0 15 23 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 M END > ZINC00123819 > 12.65 > 0.000127575 > 1 > ZINC00123819-163 $$$$ ZINC00124661 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -6.6237 1.0126 -2.7755 C 0 0 0 0 0 0 -6.7427 1.8961 -1.5233 C 0 0 0 0 0 0 -8.0482 2.7040 -1.5094 C 0 0 0 0 0 0 -6.6606 0.8703 0.0041 S 0 0 0 0 0 0 -7.5936 -0.2531 -0.1750 O 0 0 0 0 0 0 -6.7792 1.7416 1.1801 O 0 0 0 0 0 0 -5.0428 0.1459 -0.0035 C 0 0 0 0 0 0 -4.8258 -1.1898 -0.2111 C 0 0 0 0 0 0 -3.1268 -1.5648 -0.1737 S 0 0 0 0 0 0 -2.7131 0.1150 0.1221 C 0 0 0 0 0 0 -3.8398 0.9034 0.1758 C 0 0 0 0 0 0 -3.8650 2.5918 0.4172 Cl 0 0 0 0 0 0 -1.2759 0.4501 0.2027 C 0 0 0 0 0 0 -0.8475 1.5081 -0.2548 O 0 0 0 0 0 0 -0.4814 -0.4300 0.8298 N 0 0 0 0 0 0 0.8791 -0.1708 0.9800 N 0 0 0 0 0 0 -6.6590 1.6112 -3.6859 H 0 0 0 0 0 0 -5.6849 0.4584 -2.7831 H 0 0 0 0 0 0 -7.4356 0.2855 -2.8232 H 0 0 0 0 0 0 -5.9047 2.5899 -1.4765 H 0 0 0 0 0 0 -8.1044 3.3354 -0.6213 H 0 0 0 0 0 0 -8.1289 3.3516 -2.3824 H 0 0 0 0 0 0 -8.9170 2.0445 -1.4945 H 0 0 0 0 0 0 -5.5808 -1.9484 -0.3696 H 0 0 0 0 0 0 -0.8587 -1.2777 1.2289 H 0 0 0 0 0 0 1.3656 -0.4622 0.1339 H 0 0 0 0 0 0 0.9936 0.8416 1.0463 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 M END > ZINC00124661 > -2.38049 > 8.96044e-05 > 1 > ZINC00124661-164 $$$$ ZINC00128929 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -1.2053 1.7869 -1.6521 C 0 0 0 0 0 0 -0.0435 1.5807 -0.2682 S 0 0 0 0 0 0 0.3619 0.1739 -0.1687 O 0 0 0 0 0 0 0.9439 2.6645 -0.3080 O 0 0 0 0 0 0 -1.0027 1.9122 1.1151 N 0 0 0 0 0 0 -2.1541 1.3536 1.5393 C 0 0 0 0 0 0 -2.5567 0.0686 1.1104 C 0 0 0 0 0 0 -3.7451 -0.5065 1.5967 C 0 0 0 0 0 0 -4.5411 0.1990 2.5162 C 0 0 0 0 0 0 -4.1486 1.4794 2.9476 C 0 0 0 0 0 0 -2.9571 2.0652 2.4633 C 0 0 0 0 0 0 -2.5766 3.3044 2.8340 N 0 0 0 0 0 0 -3.0206 4.2491 4.1956 S 0 0 0 0 0 0 -2.1080 5.3970 4.1690 O 0 0 0 0 0 0 -4.4763 4.4218 4.1282 O 0 0 0 0 0 0 -2.5946 3.1866 5.6089 C 0 0 0 0 0 0 -2.0064 1.0570 -1.5694 H 0 0 0 0 0 0 -1.6047 2.7982 -1.6361 H 0 0 0 0 0 0 -0.6575 1.6248 -2.5785 H 0 0 0 0 0 0 -0.5609 2.5411 1.7667 H 0 0 0 0 0 0 -1.9528 -0.5042 0.4226 H 0 0 0 0 0 0 -4.0417 -1.4922 1.2674 H 0 0 0 0 0 0 -5.4570 -0.2383 2.8876 H 0 0 0 0 0 0 -4.7899 2.0082 3.6367 H 0 0 0 0 0 0 -2.0437 3.8163 2.1489 H 0 0 0 0 0 0 -1.5331 2.9530 5.5734 H 0 0 0 0 0 0 -2.8178 3.7354 6.5219 H 0 0 0 0 0 0 -3.1887 2.2771 5.5753 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC00128929 > -127.755 > 0.000169507 > 1 > ZINC00128929-165 $$$$ ZINC00139190 3D Structure written by MMmdl. 30 33 0 0 1 0 999 V2000 -1.5164 4.7414 2.6085 C 0 0 0 0 0 0 -1.7342 4.3012 3.8573 N 0 0 0 0 0 0 -1.6418 2.9803 4.1242 C 0 0 0 0 0 0 -1.3149 2.0980 3.0698 C 0 0 0 0 0 0 -1.1086 2.7059 1.7947 C 0 0 0 0 0 0 -1.2030 4.0381 1.5120 N 0 0 0 0 0 0 -0.8084 1.6374 0.9860 N 0 0 0 0 0 0 -0.8625 0.5564 1.7392 C 0 0 0 0 0 0 -1.1556 0.7125 3.0274 N 0 0 0 0 0 0 -0.6007 -0.5411 1.0221 O 0 0 0 0 0 0 -0.3003 -0.1244 -0.3266 C 0 0 1 0 0 0 -0.9437 -0.6404 -1.0409 H 0 0 0 0 0 0 -0.4951 1.4123 -0.4207 C 0 0 2 0 0 0 -1.3560 1.7736 -0.9833 H 0 0 0 0 0 0 0.7437 1.9862 -0.7216 O 0 0 0 0 0 0 1.7856 1.0959 -0.3405 C 0 0 1 0 0 0 1.9535 1.1916 0.7346 H 0 0 0 0 0 0 1.1896 -0.2992 -0.6163 C 0 0 2 0 0 0 1.6336 -1.0502 0.0390 H 0 0 0 0 0 0 1.3686 -0.7358 -1.9544 O 0 0 0 0 0 0 3.0681 1.4554 -1.1038 C 0 0 0 0 0 0 3.5916 2.6472 -0.5592 O 0 0 0 0 0 0 -1.8651 2.5640 5.3705 N 0 0 0 0 0 0 -1.6062 5.8103 2.4682 H 0 0 0 0 0 0 2.2812 -0.9349 -2.0976 H 0 0 0 0 0 0 3.8150 0.6685 -0.9957 H 0 0 0 0 0 0 2.8691 1.5825 -2.1690 H 0 0 0 0 0 0 2.8960 3.2917 -0.5820 H 0 0 0 0 0 0 -1.7951 1.5739 5.5586 H 0 0 0 0 0 0 -2.0926 3.2302 6.0898 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 23 29 1 0 0 0 23 30 1 0 0 0 M END > ZINC00139190 > 11_R_10_13_18_12 > 13_S_15_7_11_14 > 16_R_15_18_21_17 > 18_S_20_11_16_19 > 33.6315 > 0.000111571 > 1 > 11_R_10_13_18_12 > 13_S_15_7_11_14 > 16_R_15_18_21_17 > 18_S_20_11_16_19 > 11_R_10_13_18_12 > 13_S_15_7_11_14 > 16_R_15_18_21_17 > 18_S_20_11_16_19 > ZINC00139190-166 $$$$ ZINC00142119 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.6574 1.5054 2.8500 C 0 0 0 0 0 0 -1.8214 1.0542 1.8087 C 0 0 0 0 0 0 -0.8516 1.9208 1.2700 C 0 0 0 0 0 0 -0.6973 3.2254 1.7774 C 0 0 0 0 0 0 -1.5329 3.6734 2.8211 C 0 0 0 0 0 0 -2.5130 2.8115 3.3697 C 0 0 0 0 0 0 -3.4259 3.2766 4.4662 C 0 0 0 0 0 0 -4.5784 2.8757 4.5645 O 0 0 0 0 0 0 -2.8936 4.0926 5.3663 N 0 0 0 0 0 0 0.2067 1.3541 -0.0610 S 0 0 0 0 0 0 0.2791 -0.1129 -0.0027 O 0 0 0 0 0 0 1.4324 2.1662 -0.0536 O 0 0 0 0 0 0 -0.6667 1.7641 -1.4965 N 0 0 0 0 0 0 -1.8507 0.9713 -1.8721 C 0 0 0 0 0 0 -3.1520 1.7128 -1.5115 C 0 0 0 0 0 0 -3.1426 3.0209 -2.0694 O 0 0 0 0 0 0 -2.0740 3.8102 -1.5632 C 0 0 0 0 0 0 -0.7226 3.1705 -1.9314 C 0 0 0 0 0 0 -3.4124 0.8465 3.2573 H 0 0 0 0 0 0 -1.9217 0.0525 1.4162 H 0 0 0 0 0 0 0.0566 3.8747 1.3559 H 0 0 0 0 0 0 -1.4234 4.6844 3.1858 H 0 0 0 0 0 0 -1.9232 4.3485 5.3047 H 0 0 0 0 0 0 -3.4779 4.3913 6.1301 H 0 0 0 0 0 0 -1.8202 0.7960 -2.9478 H 0 0 0 0 0 0 -1.8209 -0.0113 -1.4000 H 0 0 0 0 0 0 -3.2918 1.7710 -0.4322 H 0 0 0 0 0 0 -4.0105 1.1691 -1.9066 H 0 0 0 0 0 0 -2.1779 3.9287 -0.4846 H 0 0 0 0 0 0 -2.1414 4.8094 -1.9940 H 0 0 0 0 0 0 0.1047 3.7382 -1.5044 H 0 0 0 0 0 0 -0.5901 3.2015 -3.0133 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC00142119 > -26.2519 > 7.87548e-05 > 1 > ZINC00142119-167 $$$$ ZINC00142120 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.5908 1.3824 2.8871 C 0 0 0 0 0 0 -1.7920 0.9590 1.8053 C 0 0 0 0 0 0 -0.8196 1.8271 1.2754 C 0 0 0 0 0 0 -0.6226 3.1022 1.8376 C 0 0 0 0 0 0 -1.4241 3.5203 2.9199 C 0 0 0 0 0 0 -2.4248 2.6708 3.4527 C 0 0 0 0 0 0 -3.2568 3.1217 4.5965 C 0 0 0 0 0 0 -3.6482 2.1756 5.8988 S 0 0 0 0 0 0 -3.7211 4.3776 4.4911 N 0 0 0 0 0 0 0.1933 1.2951 -0.1054 S 0 0 0 0 0 0 0.2268 -0.1742 -0.1148 O 0 0 0 0 0 0 1.4386 2.0760 -0.0914 O 0 0 0 0 0 0 -0.7027 1.7918 -1.4991 N 0 0 0 0 0 0 -1.9161 1.0491 -1.8812 C 0 0 0 0 0 0 -3.1859 1.8057 -1.4477 C 0 0 0 0 0 0 -3.1576 3.1407 -1.9381 O 0 0 0 0 0 0 -2.0489 3.8766 -1.4369 C 0 0 0 0 0 0 -0.7285 3.2159 -1.8738 C 0 0 0 0 0 0 -3.3364 0.7083 3.2861 H 0 0 0 0 0 0 -1.9180 -0.0266 1.3802 H 0 0 0 0 0 0 0.1466 3.7477 1.4380 H 0 0 0 0 0 0 -1.2535 4.4949 3.3548 H 0 0 0 0 0 0 -3.5195 4.9214 3.6681 H 0 0 0 0 0 0 -4.3044 4.7275 5.2364 H 0 0 0 0 0 0 -1.9184 0.9273 -2.9648 H 0 0 0 0 0 0 -1.8998 0.0434 -1.4595 H 0 0 0 0 0 0 -3.2940 1.8126 -0.3634 H 0 0 0 0 0 0 -4.0695 1.3050 -1.8444 H 0 0 0 0 0 0 -2.1151 3.9527 -0.3518 H 0 0 0 0 0 0 -2.1001 4.8946 -1.8239 H 0 0 0 0 0 0 0.1282 3.7408 -1.4499 H 0 0 0 0 0 0 -0.6274 3.2887 -2.9571 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC00142120 > -15.4099 > 8.0262e-05 > 1 > ZINC00142120-168 $$$$ ZINC00143648 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.1082 -4.7615 -0.2446 C 0 0 0 0 0 0 -0.9630 -3.7880 -0.1011 N 0 0 0 0 0 0 -0.3869 -2.5390 -0.1689 C 0 0 0 0 0 0 0.9354 -2.2329 -0.3626 C 0 0 0 0 0 0 1.2077 -0.8274 -0.3869 C 0 0 0 0 0 0 0.0656 -0.0881 -0.2019 C 0 0 0 0 0 0 -1.3448 -1.0941 0.0030 S 0 0 0 0 0 0 -0.0047 1.4025 -0.1664 C 0 0 0 0 0 0 1.3855 2.0300 0.0385 C 0 0 0 0 0 0 2.4513 1.3408 -0.8367 C 0 0 0 0 0 0 2.5550 -0.1747 -0.5601 C 0 0 0 0 0 0 1.8747 -3.3807 -0.5085 C 0 0 0 0 0 0 3.0866 -3.2274 -0.6820 O 0 0 0 0 0 0 1.2878 -4.6034 -0.4430 N 0 0 0 0 0 0 2.1092 -5.8242 -0.4984 C 0 0 0 0 0 0 1.9870 -6.5154 -1.8556 C 0 0 0 0 0 0 0.9030 -6.9679 -2.2197 O 0 0 0 0 0 0 3.0977 -6.6133 -2.5962 N 0 0 0 0 0 0 3.0633 -7.2523 -3.8334 N 0 0 0 0 0 0 -0.4329 -5.8032 -0.2116 H 0 0 0 0 0 0 -0.4285 1.7556 -1.1071 H 0 0 0 0 0 0 -0.6845 1.7305 0.6208 H 0 0 0 0 0 0 1.3492 3.1012 -0.1622 H 0 0 0 0 0 0 1.6742 1.9217 1.0850 H 0 0 0 0 0 0 3.4255 1.8129 -0.7063 H 0 0 0 0 0 0 2.1787 1.4875 -1.8827 H 0 0 0 0 0 0 3.1442 -0.3323 0.3439 H 0 0 0 0 0 0 3.1134 -0.6488 -1.3680 H 0 0 0 0 0 0 3.1583 -5.6348 -0.2647 H 0 0 0 0 0 0 1.7761 -6.5264 0.2673 H 0 0 0 0 0 0 3.9729 -6.2176 -2.2796 H 0 0 0 0 0 0 2.2443 -7.8622 -3.8427 H 0 0 0 0 0 0 2.9231 -6.5566 -4.5642 H 0 0 0 0 0 0 1 14 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00143648 > -15.8732 > 0.000122201 > 1 > ZINC00143648-169 $$$$ ZINC00145631 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -5.5164 -2.2105 1.0923 C 0 0 0 0 0 0 -4.4983 -1.2494 1.5251 N 0 0 0 0 0 0 -3.8759 -0.4253 0.5583 C 0 0 0 0 0 0 -2.9388 0.4566 0.9714 C 0 0 0 0 0 0 -2.5237 0.5735 2.3668 C 0 0 0 0 0 0 -1.6193 1.3529 2.6837 O 0 0 0 0 0 0 -3.1950 -0.2440 3.2281 N 0 0 0 0 0 0 -4.1667 -1.1495 2.8520 C 0 0 0 0 0 0 -4.7275 -1.8615 3.6901 O 0 0 0 0 0 0 -2.8579 -0.1827 4.6636 C 0 0 0 0 0 0 -2.4963 1.1505 -0.1557 N 0 0 0 0 0 0 -3.1915 0.5994 -1.1716 C 0 0 0 0 0 0 -4.0567 -0.3539 -0.8190 N 0 0 0 0 0 0 -1.5142 2.2195 -0.2644 C 0 0 0 0 0 0 -0.0991 1.6627 -0.4040 C 0 0 0 0 0 0 0.3818 1.4784 -1.5207 O 0 0 0 0 0 0 0.5635 1.3858 0.7266 N 0 0 0 0 0 0 1.8623 0.8836 0.6802 N 0 0 0 0 0 0 -5.2333 -3.2236 1.3813 H 0 0 0 0 0 0 -6.4766 -1.9826 1.5568 H 0 0 0 0 0 0 -5.6645 -2.2081 0.0123 H 0 0 0 0 0 0 -3.7520 0.0146 5.2576 H 0 0 0 0 0 0 -2.4454 -1.1373 4.9940 H 0 0 0 0 0 0 -2.1328 0.5880 4.9284 H 0 0 0 0 0 0 -3.0678 0.9122 -2.1992 H 0 0 0 0 0 0 -1.5887 2.8838 0.5965 H 0 0 0 0 0 0 -1.7454 2.8230 -1.1432 H 0 0 0 0 0 0 0.1220 1.5304 1.6311 H 0 0 0 0 0 0 1.8283 -0.1337 0.7101 H 0 0 0 0 0 0 2.2608 1.1417 -0.2238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00145631 > -1.20483 > 0.000114148 > 1 > ZINC00145631-170 $$$$ ZINC00145631 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -5.6278 -2.2343 1.0648 C 0 0 0 0 0 0 -4.6387 -1.2795 1.5811 N 0 0 0 0 0 0 -3.8946 -0.4698 0.6957 C 0 0 0 0 0 0 -2.9866 0.4098 1.1545 C 0 0 0 0 0 0 -2.7345 0.5235 2.6245 C 0 0 0 0 0 0 -1.8785 1.3051 3.0394 O 0 0 0 0 0 0 -3.5056 -0.2876 3.4054 N 0 0 0 0 0 0 -4.4425 -1.1787 2.9325 C 0 0 0 0 0 0 -5.1012 -1.8820 3.6963 O 0 0 0 0 0 0 -3.3284 -0.2271 4.8703 C 0 0 0 0 0 0 -2.4193 1.0378 0.0707 N 0 0 0 0 0 0 -2.9767 0.5237 -1.0498 C 0 0 0 0 0 0 -1.3502 2.0595 0.0146 C 0 0 0 0 0 0 -0.0298 1.4528 -0.4699 C 0 0 0 0 0 0 -0.0365 0.7453 -1.4785 O 0 0 0 0 0 0 1.0733 1.6925 0.2487 N 0 0 0 0 0 0 2.2883 1.1206 -0.1221 N 0 0 0 0 0 0 -5.3686 -3.2524 1.3636 H 0 0 0 0 0 0 -6.6184 -2.0174 1.4704 H 0 0 0 0 0 0 -5.7128 -2.2250 -0.0209 H 0 0 0 0 0 0 -4.2727 0.0149 5.3617 H 0 0 0 0 0 0 -2.9971 -1.1939 5.2539 H 0 0 0 0 0 0 -2.6027 0.5122 5.2135 H 0 0 0 0 0 0 -2.7022 0.7827 -2.0650 H 0 0 0 0 0 0 -1.2341 2.5362 0.9873 H 0 0 0 0 0 0 -1.6564 2.8412 -0.6825 H 0 0 0 0 0 0 1.0481 2.2587 1.0870 H 0 0 0 0 0 0 2.1055 0.4308 -0.8526 H 0 0 0 0 0 0 2.8969 1.8344 -0.5208 H 0 0 0 0 0 0 -3.8865 -0.3996 -0.6735 N 0 3 0 0 0 0 -4.4402 -0.9602 -1.3120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 24 1 0 0 0 12 30 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC00145631 > 36.8682 > 9.23148e-05 > 1 > ZINC00145631-171 $$$$ ZINC00150435 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.4146 -5.8212 2.8599 C 0 0 0 0 0 0 2.7060 -5.3097 1.4453 C 0 0 0 0 0 0 1.8504 -4.1492 1.0595 C 0 0 0 0 0 0 2.1961 -2.8211 1.0425 C 0 0 0 0 0 0 1.1205 -1.9864 0.6248 C 0 0 0 0 0 0 -0.0303 -2.6638 0.3282 C 0 0 0 0 0 0 0.1880 -4.3773 0.5611 S 0 0 0 0 0 0 -1.2289 -2.1349 -0.0973 N 0 0 0 0 0 0 -1.2106 -0.8352 -0.2086 C 0 0 0 0 0 0 -0.0902 -0.0046 0.0622 N 0 0 0 0 0 0 1.0995 -0.5103 0.4777 C 0 0 0 0 0 0 2.0867 0.1868 0.7236 O 0 0 0 0 0 0 -0.2311 1.4377 -0.1983 C 0 0 0 0 0 0 -1.0251 2.1300 0.9088 C 0 0 0 0 0 0 -2.1948 1.8126 1.1174 O 0 0 0 0 0 0 -0.4000 3.0866 1.6060 N 0 0 0 0 0 0 -1.0724 3.7754 2.6127 N 0 0 0 0 0 0 2.5843 -5.0405 3.6019 H 0 0 0 0 0 0 1.3796 -6.1514 2.9534 H 0 0 0 0 0 0 3.0572 -6.6654 3.1099 H 0 0 0 0 0 0 2.5585 -6.1198 0.7300 H 0 0 0 0 0 0 3.7576 -5.0306 1.3702 H 0 0 0 0 0 0 3.1627 -2.4191 1.3103 H 0 0 0 0 0 0 -2.0952 -0.2869 -0.5380 H 0 0 0 0 0 0 0.7315 1.9327 -0.3378 H 0 0 0 0 0 0 -0.7626 1.5907 -1.1387 H 0 0 0 0 0 0 0.5676 3.3178 1.4244 H 0 0 0 0 0 0 -2.0738 3.6719 2.4414 H 0 0 0 0 0 0 -0.8772 3.3314 3.5084 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC00150435 > -27.3172 > 0.000118198 > 1 > ZINC00150435-172 $$$$ ZINC00171040 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -0.1506 5.5418 -0.0436 C 0 0 0 0 0 0 -0.2400 4.0853 0.0198 N 0 0 0 0 0 0 -1.3958 3.3879 -0.1199 C 0 0 0 0 0 0 -2.9097 4.0229 -0.3495 S 0 0 0 0 0 0 -1.2027 2.0536 -0.0499 N 0 0 0 0 0 0 0.0256 1.3641 -0.0431 N 0 0 0 0 0 0 0.0660 0.1159 0.4331 C 0 0 0 0 0 0 -0.9116 -0.4377 0.9312 O 0 0 0 0 0 0 1.3532 -0.6323 0.2233 C 0 0 0 0 0 0 2.6053 0.0180 0.3039 C 0 0 0 0 0 0 3.8029 -0.7036 0.1178 C 0 0 0 0 0 0 3.7488 -2.0713 -0.1306 C 0 0 0 0 0 0 2.4834 -2.7399 -0.1937 C 0 0 0 0 0 0 1.3077 -2.0228 -0.0142 C 0 0 0 0 0 0 2.6714 -4.0366 -0.4346 N 0 0 0 0 0 0 4.0652 -4.1634 -0.5216 O 0 0 0 0 0 0 4.7333 -2.9451 -0.3336 N 0 0 0 0 0 0 -0.5059 5.9121 -1.0066 H 0 0 0 0 0 0 -0.7509 6.0018 0.7430 H 0 0 0 0 0 0 0.8819 5.8663 0.0849 H 0 0 0 0 0 0 0.5931 3.5814 0.2714 H 0 0 0 0 0 0 -1.9821 1.4034 -0.0287 H 0 0 0 0 0 0 0.7174 1.7782 -0.6471 H 0 0 0 0 0 0 2.6617 1.0750 0.5258 H 0 0 0 0 0 0 4.7619 -0.2130 0.1792 H 0 0 0 0 0 0 0.3544 -2.5300 -0.0454 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 M END > ZINC00171040 > -9.65741 > 9.39015e-05 > 1 > ZINC00171040-173 $$$$ ZINC00173304 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -2.0462 -0.7292 -3.6620 C 0 0 0 0 0 0 -1.9063 -0.0273 -2.4361 O 0 0 0 0 0 0 -2.8176 -0.2589 -1.4265 C 0 0 0 0 0 0 -3.8373 -1.2403 -1.5163 C 0 0 0 0 0 0 -4.7372 -1.4448 -0.4522 C 0 0 0 0 0 0 -4.6431 -0.6820 0.7313 C 0 0 0 0 0 0 -3.6321 0.2986 0.8249 C 0 0 0 0 0 0 -2.7316 0.5101 -0.2389 C 0 0 0 0 0 0 -1.4728 1.7859 -0.0387 S 0 0 0 0 0 0 -1.6120 2.3714 1.3017 O 0 0 0 0 0 0 -1.4203 2.6472 -1.2272 O 0 0 0 0 0 0 -0.0157 0.9094 0.0072 N 0 0 0 0 0 0 -5.5869 -0.9012 1.8366 C 0 0 0 0 0 0 -6.7945 -1.5481 1.8074 C 0 0 0 0 0 0 -7.4802 -1.5182 3.3859 S 0 0 0 0 0 0 -6.1890 -0.6782 4.0340 N 0 0 0 0 0 0 -5.2877 -0.4253 3.1287 N 0 0 0 0 0 0 -1.2772 -0.3913 -4.3567 H 0 0 0 0 0 0 -1.9152 -1.8032 -3.5240 H 0 0 0 0 0 0 -3.0149 -0.5368 -4.1251 H 0 0 0 0 0 0 -3.9496 -1.8573 -2.3944 H 0 0 0 0 0 0 -5.4975 -2.2053 -0.5514 H 0 0 0 0 0 0 -3.5440 0.9031 1.7162 H 0 0 0 0 0 0 0.0997 0.5172 0.9381 H 0 0 0 0 0 0 0.7426 1.5477 -0.2206 H 0 0 0 0 0 0 -7.3114 -2.0177 0.9864 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 M END > ZINC00173304 > -1.68873 > 8.47683e-05 > 1 > ZINC00173304-174 $$$$ ZINC00178012 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.4805 -2.5911 -2.0644 C 0 0 0 0 0 0 2.8333 -1.1199 -1.9101 C 0 0 0 0 0 0 3.9869 -0.6247 -2.5465 C 0 0 0 0 0 0 4.3643 0.7256 -2.4190 C 0 0 0 0 0 0 3.5848 1.6185 -1.6376 C 0 0 0 0 0 0 2.4043 1.1159 -1.0281 C 0 0 0 0 0 0 2.0172 -0.2509 -1.1470 C 0 0 0 0 0 0 0.8781 -0.8089 -0.5271 N 0 0 0 0 0 0 -0.0709 -0.0647 -0.0581 C 0 0 0 0 0 0 -0.1266 1.3242 -0.0950 N 0 0 0 0 0 0 1.3273 2.1955 -0.0802 S 0 0 0 0 0 0 1.0757 3.4397 -0.8227 O 0 0 0 0 0 0 1.7959 2.2334 1.3125 O 0 0 0 0 0 0 3.9953 3.0767 -1.4377 C 0 0 0 0 0 0 5.8427 1.2381 -3.3209 S 0 0 0 0 0 0 6.8557 1.7344 -2.3814 O 0 0 0 0 0 0 6.1751 0.1996 -4.3048 O 0 0 0 0 0 0 5.3151 2.5700 -4.2365 N 0 0 0 0 0 0 1.5005 -2.7004 -2.5299 H 0 0 0 0 0 0 3.2072 -3.1189 -2.6824 H 0 0 0 0 0 0 2.4527 -3.0784 -1.0892 H 0 0 0 0 0 0 4.6011 -1.2882 -3.1384 H 0 0 0 0 0 0 -0.9610 -0.4943 0.4041 H 0 0 0 0 0 0 -0.8509 1.7515 0.4750 H 0 0 0 0 0 0 3.4765 3.7170 -2.1517 H 0 0 0 0 0 0 3.7598 3.4258 -0.4325 H 0 0 0 0 0 0 5.0638 3.2392 -1.5556 H 0 0 0 0 0 0 6.1377 3.0682 -4.5693 H 0 0 0 0 0 0 4.7646 2.2270 -5.0202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00178012 > -27.4683 > 9.43465e-05 > 1 > ZINC00178012-175 $$$$ ZINC00181032 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.1358 9.6822 -2.4947 C 0 0 0 0 0 0 -0.3918 8.7386 -1.5387 C 0 0 1 0 0 0 0.5466 9.2062 -1.2388 H 0 0 0 0 0 0 -1.1871 8.3285 -0.2897 C 0 0 0 0 0 0 -1.6882 6.9036 -0.5673 C 0 0 1 0 0 0 -1.6743 5.9492 0.6321 C 0 0 0 0 0 0 -2.9040 5.0310 0.4561 C 0 0 2 0 0 0 -3.7480 5.7985 -0.3927 O 0 0 0 0 0 0 -3.1500 6.8268 -0.9996 C 0 0 0 0 0 0 -3.7022 7.6366 -1.7419 O 0 0 0 0 0 0 -3.6664 4.8170 1.7738 C 0 0 0 0 0 0 -2.5575 3.7059 -0.1767 C 0 0 0 0 0 0 -3.0461 3.1942 -1.3551 C 0 0 0 0 0 0 -2.3759 1.6299 -1.7226 S 0 0 0 0 0 0 -1.4665 1.7253 -0.2253 C 0 0 0 0 0 0 -1.6666 2.8403 0.4680 N 0 0 0 0 0 0 -0.6233 0.7200 0.1861 N 0 0 0 0 0 0 -0.7908 6.4629 -1.7240 C 0 0 0 0 0 0 -0.6830 5.3056 -2.1224 O 0 0 0 0 0 0 -0.1069 7.5124 -2.1894 O 0 0 0 0 0 0 -1.3986 10.6170 -1.9995 H 0 0 0 0 0 0 -0.5114 9.9287 -3.3537 H 0 0 0 0 0 0 -2.0535 9.2382 -2.8786 H 0 0 0 0 0 0 -1.9941 9.0314 -0.0758 H 0 0 0 0 0 0 -0.5257 8.3308 0.5771 H 0 0 0 0 0 0 -1.7684 6.5310 1.5491 H 0 0 0 0 0 0 -0.7467 5.3812 0.7199 H 0 0 0 0 0 0 -3.0544 4.2776 2.4974 H 0 0 0 0 0 0 -3.9646 5.7629 2.2258 H 0 0 0 0 0 0 -4.5706 4.2307 1.6072 H 0 0 0 0 0 0 -3.7436 3.6578 -2.0354 H 0 0 0 0 0 0 -0.3117 0.0556 -0.5050 H 0 0 0 0 0 0 0.0430 0.9496 0.9062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M END > ZINC00181032 > 2_S_20_4_1_3 > 5_S_9_18_6_4 > 7_R_8_12_6_11 > -31.5014 > 9.75753e-05 > 1 > 2_S_20_4_1_3 > 5_S_9_18_6_4 > 7_R_8_12_6_11 > 2_S_20_4_1_3 > 5_S_9_18_6_4 > 7_R_8_12_6_11 > ZINC00181032-176 $$$$ ZINC00192379 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.7129 3.1265 1.7792 C 0 0 0 0 0 0 -1.5460 3.5695 2.8245 C 0 0 0 0 0 0 -2.5678 2.7379 3.3303 C 0 0 0 0 0 0 -2.7558 1.4362 2.7892 C 0 0 0 0 0 0 -1.9164 1.0009 1.7381 C 0 0 0 0 0 0 -0.9121 1.8463 1.2324 C 0 0 0 0 0 0 0.1354 1.2691 -0.1019 S 0 0 0 0 0 0 0.1312 -0.2009 -0.0790 O 0 0 0 0 0 0 1.3991 2.0178 -0.0530 O 0 0 0 0 0 0 -0.6987 1.7615 -1.5340 N 0 0 0 0 0 0 -1.9154 1.0404 -1.9479 C 0 0 0 0 0 0 -3.1825 1.8342 -1.5774 C 0 0 0 0 0 0 -3.1014 3.1553 -2.0968 O 0 0 0 0 0 0 -2.0003 3.8775 -1.5608 C 0 0 0 0 0 0 -0.6780 3.1803 -1.9310 C 0 0 0 0 0 0 -3.8428 0.5200 3.2690 C 0 0 0 0 0 0 -5.0033 0.8842 3.4000 O 0 0 0 0 0 0 -3.4750 -0.7292 3.5314 N 0 0 0 0 0 0 -3.5234 3.3476 4.6367 Cl 0 0 0 0 0 0 0.0741 3.7587 1.3937 H 0 0 0 0 0 0 -1.3997 4.5523 3.2491 H 0 0 0 0 0 0 -2.0482 0.0240 1.2956 H 0 0 0 0 0 0 -1.8806 0.8988 -3.0285 H 0 0 0 0 0 0 -1.9395 0.0426 -1.5085 H 0 0 0 0 0 0 -3.3312 1.8682 -0.4982 H 0 0 0 0 0 0 -4.0625 1.3459 -1.9967 H 0 0 0 0 0 0 -2.1106 3.9750 -0.4809 H 0 0 0 0 0 0 -2.0132 4.8892 -1.9672 H 0 0 0 0 0 0 0.1714 3.6941 -1.4797 H 0 0 0 0 0 0 -0.5306 3.2338 -3.0101 H 0 0 0 0 0 0 -2.5121 -1.0112 3.4505 H 0 0 0 0 0 0 -4.1856 -1.3615 3.8638 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC00192379 > -24.1018 > 0.000157385 > 1 > ZINC00192379-177 $$$$ ZINC00194557 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.3940 1.5902 -0.4765 C 0 0 0 0 0 0 0.7180 0.1156 -0.2793 C 0 0 0 0 0 0 1.5236 -0.2166 0.5852 O 0 0 0 0 0 0 0.0985 -0.7425 -1.1056 N 0 0 0 0 0 0 0.1899 -2.1616 -1.1236 C 0 0 0 0 0 0 0.2709 -2.9172 0.0679 C 0 0 0 0 0 0 0.2841 -4.3277 0.0547 C 0 0 0 0 0 0 0.2017 -4.9741 -1.2121 C 0 0 0 0 0 0 0.1167 -4.2397 -2.4078 C 0 0 0 0 0 0 0.1084 -2.8263 -2.3701 C 0 0 0 0 0 0 0.0981 -2.0464 -3.5598 N 0 0 0 0 0 0 -0.4943 -2.3337 -4.7301 C 0 0 0 0 0 0 -1.1736 -3.3363 -4.9305 O 0 0 0 0 0 0 -0.3066 -1.3159 -5.8460 C 0 0 0 0 0 0 0.2310 -6.7219 -0.9883 S 0 0 0 0 0 0 0.3416 -6.4409 0.7494 C 0 0 0 0 0 0 0.3615 -5.1739 1.1589 N 0 0 0 0 0 0 0.4039 -7.4974 1.6307 N 0 0 0 0 0 0 0.7274 1.9297 -1.4569 H 0 0 0 0 0 0 -0.6781 1.7646 -0.3855 H 0 0 0 0 0 0 0.8991 2.1920 0.2800 H 0 0 0 0 0 0 -0.4939 -0.3392 -1.8129 H 0 0 0 0 0 0 0.3284 -2.4258 1.0275 H 0 0 0 0 0 0 0.0636 -4.7765 -3.3441 H 0 0 0 0 0 0 0.5898 -1.1683 -3.5108 H 0 0 0 0 0 0 0.7526 -1.1565 -6.0475 H 0 0 0 0 0 0 -0.7755 -1.6716 -6.7642 H 0 0 0 0 0 0 -0.7647 -0.3640 -5.5787 H 0 0 0 0 0 0 0.6026 -7.3194 2.6036 H 0 0 0 0 0 0 0.5394 -8.4399 1.2981 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00194557 > -41.6829 > 7.00377e-05 > 1 > ZINC00194557-178 $$$$ ZINC00194561 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.3433 2.1874 -0.3277 C 0 0 0 0 0 0 0.1984 1.1864 -0.2658 C 0 0 0 0 0 0 0.4508 -0.0051 -0.1102 O 0 0 0 0 0 0 -1.0371 1.7030 -0.3903 N 0 0 0 0 0 0 -2.3072 1.0574 -0.3772 C 0 0 0 0 0 0 -3.4416 1.8831 -0.5338 C 0 0 0 0 0 0 -4.7483 1.3361 -0.5344 C 0 0 0 0 0 0 -4.9359 -0.0551 -0.3771 C 0 0 0 0 0 0 -3.7847 -0.8784 -0.2200 C 0 0 0 0 0 0 -2.4871 -0.3374 -0.2191 C 0 0 0 0 0 0 -4.2836 -2.5592 -0.0437 S 0 0 0 0 0 0 -5.9572 -2.0211 -0.1931 C 0 0 0 0 0 0 -6.1655 -0.7166 -0.3601 N 0 0 0 0 0 0 -6.9934 -2.9260 -0.1372 N 0 0 0 0 0 0 -5.9455 2.0932 -0.6859 N 0 0 0 0 0 0 -6.1219 3.4121 -0.8530 C 0 0 0 0 0 0 -5.2147 4.2376 -0.9059 O 0 0 0 0 0 0 -7.5649 3.8775 -0.9820 C 0 0 0 0 0 0 1.3454 2.7089 -1.2848 H 0 0 0 0 0 0 1.2563 2.9198 0.4748 H 0 0 0 0 0 0 2.3003 1.6763 -0.2180 H 0 0 0 0 0 0 -1.0627 2.7041 -0.5115 H 0 0 0 0 0 0 -3.2882 2.9439 -0.6532 H 0 0 0 0 0 0 -1.6556 -1.0156 -0.0956 H 0 0 0 0 0 0 -6.8255 -3.9132 -0.0103 H 0 0 0 0 0 0 -7.9521 -2.6244 -0.2219 H 0 0 0 0 0 0 -6.7822 1.5237 -0.6601 H 0 0 0 0 0 0 -8.1307 3.6231 -0.0858 H 0 0 0 0 0 0 -7.6050 4.9592 -1.1137 H 0 0 0 0 0 0 -8.0414 3.4123 -1.8448 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00194561 > -38.3787 > 0.000147713 > 1 > ZINC00194561-179 $$$$ ZINC00201365 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.2624 -5.5873 -3.1077 C 0 0 0 0 0 0 1.3741 -4.3931 -2.7318 C 0 0 0 0 0 0 0.6585 -3.7935 -3.9491 C 0 0 0 0 0 0 0.3788 -4.8011 -1.7367 N 0 0 2 0 0 0 0.6688 -4.4811 -0.0758 S 0 0 0 0 0 0 2.0771 -4.8052 0.1908 O 0 0 0 0 0 0 -0.4170 -5.1283 0.6712 O 0 0 0 0 0 0 0.4559 -2.7095 0.0165 C 0 0 0 0 0 0 -0.8109 -2.1554 -0.2879 C 0 0 0 0 0 0 -1.0081 -0.7560 -0.2425 C 0 0 0 0 0 0 0.0890 0.0534 0.1075 C 0 0 0 0 0 0 1.3331 -0.5045 0.4016 C 0 0 0 0 0 0 1.5514 -1.8905 0.3650 C 0 0 0 0 0 0 2.5188 0.7095 0.7946 S 0 0 0 0 0 0 1.3070 2.0305 0.5603 C 0 0 0 0 0 0 1.5539 3.2228 0.7005 O 0 0 0 0 0 0 0.0967 1.4570 0.2034 N 0 0 0 0 0 0 -0.7021 2.0477 0.0334 H 0 0 0 0 0 0 1.6852 -6.3967 -3.5558 H 0 0 0 0 0 0 3.0287 -5.2928 -3.8257 H 0 0 0 0 0 0 2.7776 -5.9878 -2.2332 H 0 0 0 0 0 0 2.0082 -3.6181 -2.2966 H 0 0 0 0 0 0 0.0038 -4.5218 -4.4290 H 0 0 0 0 0 0 0.0490 -2.9351 -3.6644 H 0 0 0 0 0 0 1.3758 -3.4511 -4.6959 H 0 0 0 0 0 0 0.0983 -5.7754 -1.8355 H 0 0 0 0 0 0 -1.6218 -2.8188 -0.5541 H 0 0 0 0 0 0 -1.9734 -0.3281 -0.4717 H 0 0 0 0 0 0 2.5174 -2.3175 0.5917 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 M END > ZINC00201365 > -19.6365 > 0.00012509 > 1 > 4_R_5_2_26 > 4_R_5_2_26 > ZINC00201365-180 $$$$ ZINC00207027 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -0.0801 1.6655 -0.1259 C 0 0 0 0 0 0 -0.6832 1.8364 1.2594 C 0 0 0 0 0 0 0.0591 1.6697 2.4616 C 0 0 0 0 0 0 -0.6346 1.8618 3.6804 C 0 0 0 0 0 0 -1.9982 2.2157 3.7027 C 0 0 0 0 0 0 -2.9371 2.4729 4.7953 C 0 0 0 0 0 0 -4.2320 2.7989 4.2914 C 0 0 0 0 0 0 -5.2314 3.0695 5.2260 C 0 0 0 0 0 0 -4.9750 3.0203 6.5354 N 0 0 0 0 0 0 -3.7384 2.7017 6.8777 C 0 0 0 0 0 0 -2.6902 2.4297 6.1126 N 0 0 0 0 0 0 -3.4983 2.6523 8.2107 N 0 0 0 0 0 0 -6.4776 3.3893 4.8699 N 0 0 0 0 0 0 -4.3086 2.7953 2.5304 S 0 0 0 0 0 0 -2.6093 2.3545 2.4254 C 0 0 0 0 0 0 -1.9916 2.1760 1.2254 N 0 0 0 0 0 0 1.5041 1.2767 2.4899 C 0 0 0 0 0 0 2.1235 0.8324 1.5267 O 0 0 0 0 0 0 2.2635 1.4521 3.8021 C 0 0 0 0 0 0 0.2195 0.6298 -0.2864 H 0 0 0 0 0 0 0.7927 2.3065 -0.2496 H 0 0 0 0 0 0 -0.7935 1.9275 -0.9082 H 0 0 0 0 0 0 -0.1450 1.7379 4.6345 H 0 0 0 0 0 0 -2.5337 2.6594 8.4944 H 0 0 0 0 0 0 -4.1836 3.0844 8.8068 H 0 0 0 0 0 0 -7.1860 3.4635 5.5825 H 0 0 0 0 0 0 -6.7785 3.3221 3.9108 H 0 0 0 0 0 0 2.1024 2.4489 4.2117 H 0 0 0 0 0 0 1.9440 0.7078 4.5311 H 0 0 0 0 0 0 3.3328 1.3239 3.6331 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 16 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 15 2 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00207027 > -135.471 > 7.64625e-05 > 1 > ZINC00207027-181 $$$$ ZINC00207027 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.0827 1.6049 -0.1285 C 0 0 0 0 0 0 -0.6769 1.7952 1.2588 C 0 0 0 0 0 0 0.0690 1.6343 2.4575 C 0 0 0 0 0 0 -0.6097 1.8397 3.6807 C 0 0 0 0 0 0 -1.9747 2.2068 3.7185 C 0 0 0 0 0 0 -2.9260 2.4785 4.8036 C 0 0 0 0 0 0 -4.2080 2.8158 4.2936 C 0 0 0 0 0 0 -5.2141 3.1021 5.2110 C 0 0 0 0 0 0 -4.9677 3.0557 6.5266 N 0 0 0 0 0 0 -3.7537 2.7338 6.9525 C 0 0 0 0 0 0 -3.5592 2.7029 8.3066 N 0 0 0 0 0 0 -6.4535 3.4304 4.8354 N 0 0 0 0 0 0 -4.2790 2.8053 2.5340 S 0 0 0 0 0 0 -2.5867 2.3446 2.4375 C 0 0 0 0 0 0 -1.9799 2.1522 1.2380 N 0 0 0 0 0 0 1.5040 1.2120 2.4691 C 0 0 0 0 0 0 2.0475 0.5880 1.5639 O 0 0 0 0 0 0 2.3406 1.5938 3.6863 C 0 0 0 0 0 0 0.1594 0.5558 -0.2995 H 0 0 0 0 0 0 0.8255 2.1957 -0.2487 H 0 0 0 0 0 0 -0.7800 1.9136 -0.9085 H 0 0 0 0 0 0 -0.0969 1.7074 4.6210 H 0 0 0 0 0 0 -2.6951 2.3905 8.7183 H 0 0 0 0 0 0 -4.3479 2.8733 8.9149 H 0 0 0 0 0 0 -7.1743 3.6378 5.5101 H 0 0 0 0 0 0 -6.7125 3.4856 3.8603 H 0 0 0 0 0 0 2.1333 2.6177 3.9957 H 0 0 0 0 0 0 2.1423 0.9159 4.5156 H 0 0 0 0 0 0 3.4007 1.5244 3.4400 H 0 0 0 0 0 0 -2.7421 2.4491 6.1306 N 0 3 0 0 0 0 -1.8133 2.2077 6.4789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 15 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 14 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 2 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC00207027 > -92.617 > 3.21602e-05 > 1 > ZINC00207027-182 $$$$ ZINC00216107 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 1.3210 -5.3041 0.0849 C 0 0 0 0 0 0 0.1045 -4.4015 0.0532 C 0 0 0 0 0 0 0.2277 -3.0104 0.2419 C 0 0 0 0 0 0 -0.9511 -2.2109 0.2048 C 0 0 0 0 0 0 -2.1961 -2.8612 -0.0169 C 0 0 0 0 0 0 -2.1851 -4.2628 -0.1875 C 0 0 0 0 0 0 -1.0706 -5.0144 -0.1545 N 0 0 0 0 0 0 -3.5141 -2.0851 -0.0788 C 0 0 0 0 0 0 -4.6301 -2.8476 -0.4870 O 0 0 0 0 0 0 -0.9055 -0.7406 0.4051 C 0 0 0 0 0 0 0.1255 -0.0247 0.1188 N 0 0 0 0 0 0 0.0452 1.3089 0.3793 N 0 0 0 0 0 0 0.9851 2.2249 0.0524 C 0 0 0 0 0 0 0.8766 3.8182 0.4530 S 0 0 0 0 0 0 2.0148 1.7148 -0.6423 N 0 0 0 0 0 0 1.4733 -2.4863 0.4753 O 0 0 0 0 0 0 1.8124 -5.2336 1.0549 H 0 0 0 0 0 0 1.0519 -6.3461 -0.0897 H 0 0 0 0 0 0 2.0316 -4.9995 -0.6829 H 0 0 0 0 0 0 -3.0963 -4.8169 -0.3562 H 0 0 0 0 0 0 -3.7295 -1.6678 0.9060 H 0 0 0 0 0 0 -3.4147 -1.2522 -0.7765 H 0 0 0 0 0 0 -5.3989 -2.2954 -0.5108 H 0 0 0 0 0 0 -1.7960 -0.2560 0.8071 H 0 0 0 0 0 0 -0.7745 1.6368 0.8752 H 0 0 0 0 0 0 2.0001 0.7378 -0.8896 H 0 0 0 0 0 0 2.7576 2.3343 -0.9291 H 0 0 0 0 0 0 1.4585 -1.5447 0.5901 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC00216107 > -37.5684 > 6.98311e-05 > 1 > ZINC00216107-183 $$$$ ZINC00227581 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 4.4699 -1.7764 -2.7108 C 0 0 0 0 0 0 4.9584 -0.5512 -2.2168 C 0 0 0 0 0 0 4.7390 -0.1726 -0.8761 C 0 0 0 0 0 0 4.0181 -1.0450 -0.0190 C 0 0 0 0 0 0 3.5331 -2.2717 -0.5199 C 0 0 0 0 0 0 3.7561 -2.6483 -1.8603 C 0 0 0 0 0 0 3.1865 -3.9369 -2.3695 C 0 0 0 0 0 0 2.1158 -4.3714 -1.9668 O 0 0 0 0 0 0 3.9343 -4.6083 -3.2347 N 0 0 0 0 0 0 3.6645 -0.6873 1.7158 S 0 0 0 0 0 0 4.6767 0.2243 2.2668 O 0 0 0 0 0 0 3.3942 -1.9636 2.3956 O 0 0 0 0 0 0 2.1567 0.1734 1.6592 N 0 0 0 0 0 0 0.9031 -0.5628 1.3991 C 0 0 0 0 0 0 0.4218 -0.3630 -0.0494 C 0 0 0 0 0 0 0.3113 1.1266 -0.3960 C 0 0 0 0 0 0 1.6570 1.8184 -0.1467 C 0 0 0 0 0 0 2.1370 1.6051 1.3008 C 0 0 0 0 0 0 5.3450 1.3699 -0.3841 Cl 0 0 0 0 0 0 4.6284 -2.0287 -3.7496 H 0 0 0 0 0 0 5.4969 0.1160 -2.8744 H 0 0 0 0 0 0 2.9744 -2.9272 0.1339 H 0 0 0 0 0 0 4.8422 -4.2640 -3.4964 H 0 0 0 0 0 0 3.5855 -5.4942 -3.5638 H 0 0 0 0 0 0 0.1432 -0.2053 2.0949 H 0 0 0 0 0 0 1.0343 -1.6240 1.6150 H 0 0 0 0 0 0 -0.5452 -0.8490 -0.1850 H 0 0 0 0 0 0 1.1048 -0.8535 -0.7428 H 0 0 0 0 0 0 0.0087 1.2513 -1.4361 H 0 0 0 0 0 0 -0.4629 1.5922 0.2152 H 0 0 0 0 0 0 2.3987 1.4373 -0.8474 H 0 0 0 0 0 0 1.5699 2.8863 -0.3503 H 0 0 0 0 0 0 1.4702 2.1227 1.9912 H 0 0 0 0 0 0 3.1237 2.0457 1.4497 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC00227581 > -20.2822 > 7.94165e-05 > 1 > ZINC00227581-184 $$$$ 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 > ZINC00236576-185 $$$$ ZINC00236592 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.8391 1.5647 -1.4738 C 0 0 0 0 0 0 -0.2108 1.1908 -0.1173 C 0 0 1 0 0 0 -0.3503 0.1170 0.0137 H 0 0 0 0 0 0 1.2944 1.4888 0.0187 C 0 0 2 0 0 0 1.6592 1.0133 0.9314 H 0 0 0 0 0 0 1.5427 2.9956 0.0900 C 0 0 1 0 0 0 1.3074 3.4712 -0.8635 H 0 0 0 0 0 0 0.7141 3.6257 1.2195 C 0 0 1 0 0 0 0.7584 4.7122 1.1187 H 0 0 0 0 0 0 -0.7755 3.2082 1.0937 C 0 0 1 0 0 0 -1.2065 3.6849 0.2116 H 0 0 0 0 0 0 -0.8990 1.8214 0.9644 O 0 0 0 0 0 0 -1.5091 3.6809 2.2528 N 0 0 0 0 0 0 -2.8554 3.7275 2.3220 C 0 0 0 0 0 0 -3.6947 3.4013 1.2297 C 0 0 0 0 0 0 -5.0952 3.4695 1.3628 C 0 0 0 0 0 0 -5.6702 3.8629 2.5847 C 0 0 0 0 0 0 -4.8433 4.1856 3.6760 C 0 0 0 0 0 0 -3.4428 4.1162 3.5447 C 0 0 0 0 0 0 -7.3847 3.9476 2.7456 Cl 0 0 0 0 0 0 1.2738 3.3036 2.4861 O 0 0 0 0 0 0 2.9044 3.2016 0.4092 O 0 0 0 0 0 0 2.0473 1.0052 -1.0708 O 0 0 0 0 0 0 -0.3778 0.9915 -2.2788 H 0 0 0 0 0 0 -1.9042 1.3345 -1.4801 H 0 0 0 0 0 0 -0.7215 2.6184 -1.7199 H 0 0 0 0 0 0 -1.0526 3.4813 3.1289 H 0 0 0 0 0 0 -3.2891 3.0780 0.2834 H 0 0 0 0 0 0 -5.7303 3.2145 0.5275 H 0 0 0 0 0 0 -5.2856 4.4862 4.6142 H 0 0 0 0 0 0 -2.8270 4.3712 4.3946 H 0 0 0 0 0 0 0.8771 3.8800 3.1204 H 0 0 0 0 0 0 2.9194 3.1276 1.3604 H 0 0 0 0 0 0 2.8838 1.4514 -1.0014 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 20 1 0 0 0 18 19 1 0 0 0 18 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 > ZINC00236592 > 2_S_12_4_1_3 > 4_R_23_6_2_5 > 6_S_22_8_4_7 > 8_S_21_10_6_9 > 10_R_12_13_8_11 > 4.81741 > 6.31088e-05 > 1 > 2_S_12_4_1_3 > 4_R_23_6_2_5 > 6_S_22_8_4_7 > 8_S_21_10_6_9 > 10_R_12_13_8_11 > 2_S_12_4_1_3 > 4_R_23_6_2_5 > 6_S_22_8_4_7 > 8_S_21_10_6_9 > 10_R_12_13_8_11 > ZINC00236592-186 $$$$ ZINC00241780 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -5.0829 -3.3942 -4.3954 C 0 0 0 0 0 0 -4.6285 -2.9571 -3.2223 N 0 0 0 0 0 0 -4.0921 -1.7142 -3.3234 C 0 0 0 0 0 0 -3.9989 -0.9354 -4.5055 C 0 0 0 0 0 0 -4.5203 -1.5414 -5.6710 C 0 0 0 0 0 0 -5.0536 -2.7781 -5.5756 N 0 0 0 0 0 0 -4.4784 -0.7283 -7.1930 Cl 0 0 0 0 0 0 -3.4018 0.2905 -4.2498 N 0 0 0 0 0 0 -3.1793 0.2072 -2.9380 C 0 0 0 0 0 0 -3.5133 -0.9483 -2.3249 N 0 0 0 0 0 0 -3.3999 -1.2897 -0.8726 C 0 0 1 0 0 0 -4.4272 -1.2377 -0.5071 H 0 0 0 0 0 0 -2.7169 -2.6521 -0.6441 C 0 0 1 0 0 0 -2.3836 -3.0884 -1.5869 H 0 0 0 0 0 0 -1.5308 -2.2950 0.2542 C 0 0 1 0 0 0 -0.6695 -2.9409 0.0754 H 0 0 0 0 0 0 -1.2506 -0.8254 -0.0683 C 0 0 2 0 0 0 -0.7809 -0.3150 0.7744 H 0 0 0 0 0 0 -2.5781 -0.3321 -0.2682 O 0 0 0 0 0 0 -0.3632 -0.6467 -1.3205 C 0 0 0 0 0 0 -0.1073 0.7275 -1.5325 O 0 0 0 0 0 0 -1.9018 -2.3916 1.6267 O 0 0 0 0 0 0 -3.5132 -3.5555 0.0851 O 0 0 0 0 0 0 -5.5260 -4.3800 -4.3903 H 0 0 0 0 0 0 -2.7308 1.0280 -2.3923 H 0 0 0 0 0 0 -0.7990 -1.0940 -2.2131 H 0 0 0 0 0 0 0.5939 -1.1451 -1.1598 H 0 0 0 0 0 0 0.5005 0.8279 -2.2513 H 0 0 0 0 0 0 -2.4151 -1.6174 1.8269 H 0 0 0 0 0 0 -3.1538 -3.5077 0.9698 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 27 1 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 M END > ZINC00241780 > 11_R_19_10_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_R_19_15_20_18 > -10.7837 > 0.000137438 > 1 > 11_R_19_10_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_R_19_15_20_18 > 11_R_19_10_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_R_19_15_20_18 > ZINC00241780-187 $$$$ ZINC00241782 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 1.2137 -0.6081 -0.0682 C 0 0 0 0 0 0 2.3926 0.0563 -0.1227 N 0 0 0 0 0 0 2.3382 1.4032 -0.1045 C 0 0 0 0 0 0 1.1089 2.1056 -0.0343 C 0 0 0 0 0 0 0.7575 3.3872 -0.0111 N 0 0 0 0 0 0 -0.5820 3.3325 0.0506 C 0 0 0 0 0 0 -1.1334 2.1070 0.0698 N 0 0 0 0 0 0 -0.0691 1.3121 0.0247 C 0 0 0 0 0 0 -0.0207 -0.0549 0.0143 N 0 0 0 0 0 0 -1.2228 -0.8836 0.0689 C 0 0 0 0 0 0 -1.7832 -1.1996 -1.3318 C 0 0 1 0 0 0 -1.1038 -1.8762 -1.8543 H 0 0 0 0 0 0 -3.1871 -1.8213 -1.2893 C 0 0 0 0 0 0 -3.6169 -1.8784 -2.6277 O 0 0 0 0 0 0 -1.8723 -0.0038 -2.0877 O 0 0 0 0 0 0 -1.6466 4.9060 0.1041 Br 0 0 0 0 0 0 3.5058 2.0570 -0.1596 N 0 0 0 0 0 0 1.2816 -1.6873 -0.0918 H 0 0 0 0 0 0 -1.0009 -1.8106 0.6007 H 0 0 0 0 0 0 -1.9742 -0.3713 0.6731 H 0 0 0 0 0 0 -3.1785 -2.8181 -0.8462 H 0 0 0 0 0 0 -3.8780 -1.2026 -0.7147 H 0 0 0 0 0 0 -3.2046 -1.1186 -3.0324 H 0 0 0 0 0 0 -2.0134 0.7056 -1.4730 H 0 0 0 0 0 0 4.3753 1.5602 -0.2786 H 0 0 0 0 0 0 3.5267 3.0662 -0.2101 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 22 1 0 0 0 14 23 1 0 0 0 15 24 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 M END > ZINC00241782 > 11_S_15_13_10_12 > -15.2438 > 6.9662e-05 > 1 > 11_S_15_13_10_12 > 11_S_15_13_10_12 > ZINC00241782-188 $$$$ 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 > ZINC00243920-189 $$$$ ZINC00245582 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -8.3277 1.5793 4.1339 C 0 0 0 0 0 0 -7.4176 0.6744 4.9119 C 0 0 0 0 0 0 -7.7252 0.2098 6.2284 C 0 0 0 0 0 0 -6.7598 -0.6037 6.7579 C 0 0 0 0 0 0 -5.4360 -0.8260 5.6529 S 0 0 0 0 0 0 -6.2061 0.1972 4.4602 C 0 0 0 0 0 0 -5.5605 0.4445 3.1904 C 0 0 0 0 0 0 -4.4150 -0.0448 2.8738 N 0 0 0 0 0 0 -3.9252 0.2639 1.6506 N 0 0 0 0 0 0 -2.7158 -0.1206 1.2141 C 0 0 0 0 0 0 -1.9217 -0.7811 1.8832 O 0 0 0 0 0 0 -2.3087 0.3337 -0.1813 C 0 0 0 0 0 0 -1.7724 1.6772 -0.1252 N 0 0 0 0 0 0 -0.6917 2.1800 0.4846 C 0 0 0 0 0 0 -0.5704 3.4753 0.2610 N 0 0 0 0 0 0 -1.6631 3.7663 -0.5387 N 0 0 0 0 0 0 -2.3800 2.7025 -0.7723 N 0 0 0 0 0 0 0.1607 1.4084 1.2500 N 0 0 0 0 0 0 -8.6495 1.1117 3.2031 H 0 0 0 0 0 0 -9.2262 1.8270 4.6998 H 0 0 0 0 0 0 -7.8330 2.5183 3.8845 H 0 0 0 0 0 0 -8.6368 0.4861 6.7393 H 0 0 0 0 0 0 -6.7395 -1.0856 7.7249 H 0 0 0 0 0 0 -6.1023 1.0843 2.4925 H 0 0 0 0 0 0 -4.5170 0.8397 1.0701 H 0 0 0 0 0 0 -3.1574 0.2977 -0.8645 H 0 0 0 0 0 0 -1.5388 -0.3292 -0.5768 H 0 0 0 0 0 0 0.8495 1.8833 1.8119 H 0 0 0 0 0 0 -0.1594 0.5091 1.5955 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00245582 > -21.185 > 0.000111498 > 1 > ZINC00245582-190 $$$$ ZINC00260564 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.7191 3.1370 1.7758 C 0 0 0 0 0 0 -1.5559 3.5821 2.8178 C 0 0 0 0 0 0 -2.5708 2.7442 3.3242 C 0 0 0 0 0 0 -2.7494 1.4406 2.7956 C 0 0 0 0 0 0 -1.9114 1.0024 1.7447 C 0 0 0 0 0 0 -0.9115 1.8520 1.2353 C 0 0 0 0 0 0 0.1404 1.2737 -0.0953 S 0 0 0 0 0 0 0.1397 -0.1963 -0.0680 O 0 0 0 0 0 0 1.4020 2.0257 -0.0458 O 0 0 0 0 0 0 -0.6916 1.7595 -1.5309 N 0 0 0 0 0 0 -1.9046 1.0333 -1.9463 C 0 0 0 0 0 0 -3.1750 1.8240 -1.5811 C 0 0 0 0 0 0 -3.0971 3.1435 -2.1048 O 0 0 0 0 0 0 -1.9997 3.8714 -1.5686 C 0 0 0 0 0 0 -0.6740 3.1771 -1.9323 C 0 0 0 0 0 0 -3.8352 0.5381 3.3007 C 0 0 0 0 0 0 -4.9701 0.9346 3.5278 O 0 0 0 0 0 0 -3.4959 -0.7323 3.4938 N 0 0 0 0 0 0 -3.3436 3.2028 4.3366 F 0 0 0 0 0 0 0.0643 3.7714 1.3870 H 0 0 0 0 0 0 -1.4219 4.5679 3.2389 H 0 0 0 0 0 0 -2.0379 0.0226 1.3075 H 0 0 0 0 0 0 -1.8664 0.8893 -3.0266 H 0 0 0 0 0 0 -1.9266 0.0366 -1.5046 H 0 0 0 0 0 0 -3.3258 1.8610 -0.5022 H 0 0 0 0 0 0 -4.0526 1.3314 -2.0006 H 0 0 0 0 0 0 -2.1134 3.9728 -0.4895 H 0 0 0 0 0 0 -2.0147 4.8814 -1.9790 H 0 0 0 0 0 0 0.1724 3.6950 -1.4799 H 0 0 0 0 0 0 -0.5232 3.2276 -3.0111 H 0 0 0 0 0 0 -2.5499 -1.0426 3.3468 H 0 0 0 0 0 0 -4.2071 -1.3518 3.8487 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC00260564 > -24.204 > 5.97859e-05 > 1 > ZINC00260564-191 $$$$ ZINC00260642 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.2617 -0.6242 2.1876 C 0 0 0 0 0 0 -1.2734 -0.9292 3.5667 C 0 0 0 0 0 0 -0.0705 -1.0999 4.2891 C 0 0 0 0 0 0 1.1590 -0.9585 3.5748 C 0 0 0 0 0 0 1.1817 -0.6549 2.1998 C 0 0 0 0 0 0 -0.0333 -0.4702 1.5159 C 0 0 0 0 0 0 -0.0053 -0.0774 -0.2321 S 0 0 0 0 0 0 -1.2801 -0.5086 -0.8219 O 0 0 0 0 0 0 1.2780 -0.5401 -0.7789 O 0 0 0 0 0 0 0.0189 1.6491 -0.2589 N 0 0 0 0 0 0 -1.2127 2.3916 0.0610 C 0 0 0 0 0 0 -1.1692 2.9449 1.4976 C 0 0 0 0 0 0 0.0171 3.7034 1.6938 O 0 0 0 0 0 0 1.1879 2.9132 1.5331 C 0 0 0 0 0 0 1.2594 2.3595 0.0979 C 0 0 0 0 0 0 2.5122 -1.2215 4.6716 S 0 0 0 0 0 0 1.3404 -1.4860 5.9641 C 0 0 0 0 0 0 0.0507 -1.3985 5.6427 N 0 0 0 0 0 0 1.7589 -1.7681 7.2453 N 0 0 0 0 0 0 -2.1869 -0.5046 1.6408 H 0 0 0 0 0 0 -2.2101 -1.0442 4.0907 H 0 0 0 0 0 0 2.1152 -0.5648 1.6633 H 0 0 0 0 0 0 -1.3086 3.2188 -0.6428 H 0 0 0 0 0 0 -2.0904 1.7610 -0.0841 H 0 0 0 0 0 0 -1.2248 2.1449 2.2356 H 0 0 0 0 0 0 -2.0306 3.5896 1.6732 H 0 0 0 0 0 0 1.1999 2.1121 2.2719 H 0 0 0 0 0 0 2.0607 3.5347 1.7350 H 0 0 0 0 0 0 2.1247 1.7070 -0.0226 H 0 0 0 0 0 0 1.3968 3.1844 -0.6017 H 0 0 0 0 0 0 1.0810 -2.0497 7.9375 H 0 0 0 0 0 0 2.7254 -1.9850 7.4364 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 18 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00260642 > -27.6651 > 0.000104967 > 1 > ZINC00260642-192 $$$$ ZINC00264038 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -4.1198 -5.7178 1.9142 C 0 0 0 0 0 0 -4.7113 -6.3535 0.7977 C 0 0 0 0 0 0 -4.4754 -5.8016 -0.4710 C 0 0 0 0 0 0 -3.6863 -4.6838 -0.6373 C 0 0 0 0 0 0 -3.0865 -4.0359 0.4523 C 0 0 0 0 0 0 -3.3225 -4.5537 1.7526 C 0 0 0 0 0 0 -2.7326 -3.9157 2.9455 C 0 0 0 0 0 0 -2.7550 -2.6542 3.2147 N 0 0 0 0 0 0 -3.4955 -1.8214 2.4411 N 0 0 0 0 0 0 -3.3773 -0.4848 2.4282 C 0 0 0 0 0 0 -2.6025 0.1409 3.1499 O 0 0 0 0 0 0 -4.2387 0.2650 1.4167 C 0 0 0 0 0 0 -3.8722 -0.1827 0.0354 C 0 0 0 0 0 0 -2.6219 -0.0550 -0.6260 C 0 0 0 0 0 0 -2.6653 -0.5967 -1.8118 N 0 0 0 0 0 0 -3.9736 -1.0928 -1.9205 O 0 0 0 0 0 0 -4.7040 -0.8229 -0.7508 N 0 0 0 0 0 0 -1.4660 0.5380 -0.1134 N 0 0 0 0 0 0 -3.6150 -4.3676 -1.9539 O 0 0 0 0 0 0 -4.4051 -5.3177 -2.6204 C 0 0 0 0 0 0 -4.9295 -6.2202 -1.6788 O 0 0 0 0 0 0 -4.2919 -6.1229 2.9015 H 0 0 0 0 0 0 -5.3267 -7.2338 0.9119 H 0 0 0 0 0 0 -2.4605 -3.1702 0.2888 H 0 0 0 0 0 0 -2.2368 -4.5744 3.6596 H 0 0 0 0 0 0 -4.1156 -2.2763 1.7846 H 0 0 0 0 0 0 -4.0721 1.3369 1.5240 H 0 0 0 0 0 0 -5.2916 0.0831 1.6317 H 0 0 0 0 0 0 -1.3890 0.7551 0.8727 H 0 0 0 0 0 0 -0.6001 0.4441 -0.6221 H 0 0 0 0 0 0 -5.2209 -4.8122 -3.1390 H 0 0 0 0 0 0 -3.7954 -5.8561 -3.3470 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00264038 > 0.310616 > 0.000192391 > 1 > ZINC00264038-193 $$$$ ZINC00264507 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 1.1936 3.5661 -0.2108 C 0 0 0 0 0 0 1.2312 2.0556 -0.1030 C 0 0 0 0 0 0 0.0986 1.2932 -0.4619 C 0 0 0 0 0 0 0.1326 -0.1119 -0.3594 C 0 0 0 0 0 0 1.2997 -0.7490 0.1036 C 0 0 0 0 0 0 2.4316 0.0053 0.4683 C 0 0 0 0 0 0 2.3965 1.4101 0.3639 C 0 0 0 0 0 0 1.3367 -2.5371 0.2151 S 0 0 0 0 0 0 2.5504 -2.9778 0.9188 O 0 0 0 0 0 0 0.0070 -3.0210 0.6154 O 0 0 0 0 0 0 1.5128 -3.0557 -1.4141 N 0 0 0 0 0 0 2.3845 -2.6632 -2.3493 C 0 0 0 0 0 0 2.2783 -3.1871 -3.5842 N 0 0 0 0 0 0 3.2243 -2.6705 -4.3555 C 0 0 0 0 0 0 4.2385 -1.5273 -3.5237 S 0 0 0 0 0 0 3.3541 -1.7627 -2.1017 N 0 0 0 0 0 0 3.3341 -3.0291 -5.6378 N 0 0 0 0 0 0 0.8421 4.0015 0.7250 H 0 0 0 0 0 0 2.1850 3.9666 -0.4248 H 0 0 0 0 0 0 0.5240 3.8842 -1.0105 H 0 0 0 0 0 0 -0.7990 1.7810 -0.8145 H 0 0 0 0 0 0 -0.7281 -0.7067 -0.6288 H 0 0 0 0 0 0 3.3206 -0.5001 0.8177 H 0 0 0 0 0 0 3.2671 1.9865 0.6430 H 0 0 0 0 0 0 0.8527 -3.7527 -1.7087 H 0 0 0 0 0 0 2.7900 -3.8045 -5.9859 H 0 0 0 0 0 0 4.1435 -2.7641 -6.1793 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC00264507 > -33.8452 > 6.21171e-05 > 1 > ZINC00264507-194 $$$$ ZINC00269992 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.0357 5.4230 0.0187 C 0 0 0 0 0 0 -0.0093 3.9578 0.0020 N 0 0 0 0 0 0 -1.2292 3.2471 0.0874 C 0 0 0 0 0 0 -1.1908 1.8961 0.0695 C 0 0 0 0 0 0 0.0565 1.1416 -0.0260 C 0 0 0 0 0 0 0.0439 -0.0909 -0.0320 O 0 0 0 0 0 0 1.1798 1.9129 -0.1020 N 0 0 0 0 0 0 1.1860 3.2929 -0.0912 C 0 0 0 0 0 0 2.2454 3.9227 -0.1640 O 0 0 0 0 0 0 2.4905 1.2414 -0.2014 C 0 0 0 0 0 0 -2.5064 1.4437 0.1666 N 0 0 0 0 0 0 -3.2355 2.5750 0.2539 C 0 0 0 0 0 0 -2.5359 3.7104 0.2008 N 0 0 0 0 0 0 -3.0243 0.0851 0.1988 C 0 0 0 0 0 0 -3.1686 -0.3968 1.6024 C 0 0 0 0 0 0 -4.2005 -0.0397 2.3773 N 0 0 0 0 0 0 -4.1233 -0.5996 3.6439 N 0 0 0 0 0 0 -3.0365 -1.3579 3.7849 C 0 0 0 0 0 0 -1.9986 -1.4606 2.3753 S 0 0 0 0 0 0 -2.7307 -2.0230 4.9525 N 0 0 0 0 0 0 0.5246 5.8040 0.8735 H 0 0 0 0 0 0 0.4184 5.8236 -0.8886 H 0 0 0 0 0 0 -1.0470 5.8248 0.0838 H 0 0 0 0 0 0 3.0014 1.5420 -1.1176 H 0 0 0 0 0 0 3.1253 1.5247 0.6398 H 0 0 0 0 0 0 2.4453 0.1515 -0.2091 H 0 0 0 0 0 0 -4.3116 2.5668 0.3589 H 0 0 0 0 0 0 -4.0014 0.0670 -0.2857 H 0 0 0 0 0 0 -2.3805 -0.5865 -0.3672 H 0 0 0 0 0 0 -1.7998 -2.3819 5.0944 H 0 0 0 0 0 0 -3.2540 -1.7809 5.7801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00269992 > -18.7286 > 8.93607e-05 > 1 > ZINC00269992-195 $$$$ ZINC00269992 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.0697 5.4491 -0.0401 C 0 0 0 0 0 0 -0.0213 3.9815 -0.0544 N 0 0 0 0 0 0 -1.2104 3.2249 0.0294 C 0 0 0 0 0 0 -1.1794 1.8814 0.0145 C 0 0 0 0 0 0 0.1284 1.1631 -0.0653 C 0 0 0 0 0 0 0.1490 -0.0673 -0.0532 O 0 0 0 0 0 0 1.2244 1.9719 -0.1462 N 0 0 0 0 0 0 1.1901 3.3485 -0.1434 C 0 0 0 0 0 0 2.2202 4.0157 -0.2188 O 0 0 0 0 0 0 2.5566 1.3415 -0.2367 C 0 0 0 0 0 0 -2.4689 1.4252 0.1334 N 0 0 0 0 0 0 -3.2862 2.4974 0.2364 C 0 0 0 0 0 0 -2.9663 0.0388 0.2410 C 0 0 0 0 0 0 -3.0894 -0.3685 1.6733 C 0 0 0 0 0 0 -3.6802 0.4191 2.5817 N 0 0 0 0 0 0 -3.6457 -0.1323 3.8516 N 0 0 0 0 0 0 -3.0432 -1.3228 3.8613 C 0 0 0 0 0 0 -2.4479 -1.8786 2.3065 S 0 0 0 0 0 0 -2.8768 -2.0716 5.0045 N 0 0 0 0 0 0 0.4744 5.8407 0.8221 H 0 0 0 0 0 0 0.4018 5.8577 -0.9367 H 0 0 0 0 0 0 -1.0821 5.8480 0.0032 H 0 0 0 0 0 0 3.0719 1.6624 -1.1441 H 0 0 0 0 0 0 3.1755 1.6346 0.6134 H 0 0 0 0 0 0 2.5462 0.2503 -0.2547 H 0 0 0 0 0 0 -4.3564 2.4634 0.3945 H 0 0 0 0 0 0 -3.9443 -0.0294 -0.2379 H 0 0 0 0 0 0 -2.2991 -0.6407 -0.2899 H 0 0 0 0 0 0 -2.6162 -3.0442 4.9410 H 0 0 0 0 0 0 -3.3824 -1.7994 5.8348 H 0 0 0 0 0 0 -2.5201 3.6078 0.1668 N 0 3 0 0 0 0 -2.8669 4.5578 0.2448 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 26 1 0 0 0 12 31 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC00269992 > 16.7812 > 4.24699e-05 > 1 > ZINC00269992-196 $$$$ ZINC00282225 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.2322 -0.8096 -0.0730 C 0 0 0 0 0 0 0.0258 -0.0667 0.0165 N 0 0 0 0 0 0 -0.0009 1.3541 0.0297 C 0 0 0 0 0 0 1.1781 2.0236 0.1151 C 0 0 0 0 0 0 2.4664 1.3348 0.1982 C 0 0 0 0 0 0 3.5412 1.9158 0.3272 O 0 0 0 0 0 0 2.3590 -0.0062 0.1531 N 0 0 0 0 0 0 3.2182 -0.5269 0.1948 H 0 0 0 0 0 0 1.2188 -0.7390 0.0623 C 0 0 0 0 0 0 1.2886 -1.9661 0.0319 O 0 0 0 0 0 0 0.8883 3.3865 0.0740 N 0 0 0 0 0 0 -0.4549 3.4081 -0.0195 C 0 0 0 0 0 0 -1.0799 2.2316 -0.0411 N 0 0 0 0 0 0 -1.4399 5.0356 -0.1032 Br 0 0 0 0 0 0 1.7901 4.5305 0.0861 C 0 0 0 0 0 0 2.0182 5.0982 -1.3278 C 0 0 1 0 0 0 1.1023 5.5659 -1.6935 H 0 0 0 0 0 0 3.1709 6.1097 -1.4027 C 0 0 0 0 0 0 3.4072 6.4047 -2.7712 O 0 0 0 0 0 0 2.3706 4.0787 -2.2341 O 0 0 0 0 0 0 -1.2884 -1.3426 -1.0229 H 0 0 0 0 0 0 -1.3044 -1.5431 0.7312 H 0 0 0 0 0 0 -2.1057 -0.1613 -0.0034 H 0 0 0 0 0 0 1.3718 5.2998 0.7360 H 0 0 0 0 0 0 2.7359 4.2411 0.5403 H 0 0 0 0 0 0 2.9232 7.0213 -0.8563 H 0 0 0 0 0 0 4.0806 5.6980 -0.9609 H 0 0 0 0 0 0 4.1145 7.0318 -2.8313 H 0 0 0 0 0 0 2.7927 4.5554 -2.9458 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 M END > ZINC00282225 > 16_S_20_18_15_17 > -38.3337 > 8.2226e-05 > 1 > 16_S_20_18_15_17 > 16_S_20_18_15_17 > ZINC00282225-197 $$$$ ZINC00282225 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.1457 -0.8038 -0.1736 C 0 0 0 0 0 0 0.0818 -0.0123 -0.0381 N 0 0 0 0 0 0 0.0276 1.4020 0.0769 C 0 0 0 0 0 0 1.1577 2.1331 0.2094 C 0 0 0 0 0 0 2.4864 1.4497 0.2159 C 0 0 0 0 0 0 3.5432 2.0545 0.3623 O 0 0 0 0 0 0 2.4112 0.1142 0.0732 N 0 0 0 0 0 0 3.2890 -0.3815 0.0606 H 0 0 0 0 0 0 1.2960 -0.6441 -0.0566 C 0 0 0 0 0 0 1.3936 -1.8577 -0.1811 O 0 0 0 0 0 0 0.8140 3.4615 0.2318 N 0 0 0 0 0 0 -0.5243 3.5127 0.1252 C 0 0 0 0 0 0 -1.5742 5.0956 0.0528 Br 0 0 0 0 0 0 1.6854 4.6489 0.2116 C 0 0 0 0 0 0 1.9365 5.1245 -1.2356 C 0 0 1 0 0 0 1.1014 5.7420 -1.5728 H 0 0 0 0 0 0 3.2499 5.8985 -1.4335 C 0 0 0 0 0 0 3.4612 6.0174 -2.8325 O 0 0 0 0 0 0 2.0236 4.0189 -2.1121 O 0 0 0 0 0 0 -1.1964 -1.2597 -1.1645 H 0 0 0 0 0 0 -1.1674 -1.6131 0.5598 H 0 0 0 0 0 0 -2.0520 -0.2169 -0.0301 H 0 0 0 0 0 0 1.2350 5.4415 0.8117 H 0 0 0 0 0 0 2.6235 4.3914 0.7033 H 0 0 0 0 0 0 3.1974 6.8845 -0.9682 H 0 0 0 0 0 0 4.0938 5.3674 -0.9882 H 0 0 0 0 0 0 4.2280 6.5556 -2.9848 H 0 0 0 0 0 0 2.5226 4.3875 -2.8446 H 0 0 0 0 0 0 -1.0310 2.2728 0.0362 N 0 3 0 0 0 0 -2.0127 2.0609 -0.0846 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 29 2 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC00282225 > 15_S_19_17_14_16 > -36.0145 > 6.35456e-05 > 1 > 15_S_19_17_14_16 > 15_S_19_17_14_16 > ZINC00282225-198 $$$$ ZINC00282227 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.4530 2.4289 -6.1552 C 0 0 0 0 0 0 -0.9961 1.4880 -5.1312 N 0 0 0 0 0 0 0.0094 1.8902 -4.2110 C 0 0 0 0 0 0 0.4201 1.0005 -3.2701 C 0 0 0 0 0 0 -0.1318 -0.3513 -3.1758 C 0 0 0 0 0 0 0.2582 -1.1904 -2.3675 O 0 0 0 0 0 0 -1.0907 -0.6016 -4.0868 N 0 0 0 0 0 0 -1.5113 -1.5144 -4.0564 H 0 0 0 0 0 0 -1.5532 0.2390 -5.0485 C 0 0 0 0 0 0 -2.4398 -0.1421 -5.8103 O 0 0 0 0 0 0 1.3730 1.6398 -2.4786 N 0 0 0 0 0 0 1.4564 2.8639 -3.0338 C 0 0 0 0 0 0 0.6810 3.1042 -4.0903 N 0 0 0 0 0 0 2.6338 4.2029 -2.3654 Br 0 0 0 0 0 0 2.0912 1.1509 -1.3094 C 0 0 0 0 0 0 1.4645 1.6569 0.0039 C 0 0 2 0 0 0 1.6244 2.7322 0.1027 H 0 0 0 0 0 0 2.0034 0.9456 1.2533 C 0 0 0 0 0 0 1.2174 1.3530 2.3632 O 0 0 0 0 0 0 0.0749 1.4262 0.0260 O 0 0 0 0 0 0 -1.3894 1.9795 -7.1472 H 0 0 0 0 0 0 -2.4923 2.7061 -5.9754 H 0 0 0 0 0 0 -0.8629 3.3453 -6.1731 H 0 0 0 0 0 0 3.1310 1.4724 -1.3769 H 0 0 0 0 0 0 2.1156 0.0629 -1.3283 H 0 0 0 0 0 0 1.9372 -0.1388 1.1439 H 0 0 0 0 0 0 3.0524 1.1960 1.4201 H 0 0 0 0 0 0 1.5426 0.9237 3.1424 H 0 0 0 0 0 0 -0.1377 1.4622 0.9562 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 M END > ZINC00282227 > 16_R_20_18_15_17 > -38.3337 > 9.75261e-05 > 1 > 16_R_20_18_15_17 > 16_R_20_18_15_17 > ZINC00282227-199 $$$$ ZINC00282227 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.5214 2.3960 -6.0552 C 0 0 0 0 0 0 -0.9984 1.4761 -5.0393 N 0 0 0 0 0 0 0.0782 1.8580 -4.1959 C 0 0 0 0 0 0 0.5668 1.0087 -3.2636 C 0 0 0 0 0 0 -0.0442 -0.3452 -3.1011 C 0 0 0 0 0 0 0.3734 -1.1695 -2.2948 O 0 0 0 0 0 0 -1.0719 -0.5813 -3.9364 N 0 0 0 0 0 0 -1.5184 -1.4809 -3.8484 H 0 0 0 0 0 0 -1.5791 0.2466 -4.8813 C 0 0 0 0 0 0 -2.5266 -0.1158 -5.5662 O 0 0 0 0 0 0 1.5478 1.6584 -2.5574 N 0 0 0 0 0 0 1.6465 2.8904 -3.0841 C 0 0 0 0 0 0 2.8116 4.2667 -2.4825 Br 0 0 0 0 0 0 2.2745 1.2192 -1.3539 C 0 0 0 0 0 0 1.5586 1.6966 -0.0720 C 0 0 2 0 0 0 1.8386 2.7293 0.1460 H 0 0 0 0 0 0 1.8246 0.8280 1.1681 C 0 0 0 0 0 0 0.8972 1.2257 2.1669 O 0 0 0 0 0 0 0.1563 1.6689 -0.2485 O 0 0 0 0 0 0 -1.5671 1.9087 -7.0318 H 0 0 0 0 0 0 -2.5355 2.7089 -5.7985 H 0 0 0 0 0 0 -0.9155 3.2935 -6.1729 H 0 0 0 0 0 0 3.2998 1.5912 -1.3913 H 0 0 0 0 0 0 2.3449 0.1317 -1.3764 H 0 0 0 0 0 0 1.6805 -0.2319 0.9479 H 0 0 0 0 0 0 2.8489 0.9554 1.5230 H 0 0 0 0 0 0 1.0870 0.7562 2.9696 H 0 0 0 0 0 0 -0.1550 1.6180 0.6581 H 0 0 0 0 0 0 0.7682 3.0382 -4.0885 N 0 3 0 0 0 0 0.6360 3.8918 -4.6148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 29 2 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC00282227 > 15_R_19_17_14_16 > -36.0145 > 4.93527e-05 > 1 > 15_R_19_17_14_16 > 15_R_19_17_14_16 > ZINC00282227-200 $$$$ ZINC00282886 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.3735 -0.0581 0.3149 C 0 0 0 0 0 0 2.2514 1.3354 0.4687 C 0 0 0 0 0 0 0.9538 1.8953 0.4492 C 0 0 0 0 0 0 -0.1395 1.1116 0.2792 N 0 0 0 0 0 0 -0.0270 -0.2124 0.1297 N 0 0 0 0 0 0 1.1907 -0.8022 0.1499 C 0 0 0 0 0 0 1.2553 -2.1359 -0.0011 N 0 0 0 0 0 0 0.1427 -2.9195 0.3406 N 0 0 0 0 0 0 -0.0896 -4.1880 -0.0496 C 0 0 0 0 0 0 -1.2830 -5.1484 0.5508 S 0 0 0 0 0 0 0.7683 -4.5843 -1.0004 N 0 0 0 0 0 0 0.7490 3.2243 0.5958 N 0 0 0 0 0 0 1.5978 4.1052 1.4027 C 0 0 0 0 0 0 1.8117 5.4644 0.7125 C 0 0 0 0 0 0 0.5517 6.0664 0.4434 O 0 0 0 0 0 0 -0.2330 5.2642 -0.4323 C 0 0 0 0 0 0 -0.5003 3.8865 0.2031 C 0 0 0 0 0 0 3.3450 -0.5269 0.3183 H 0 0 0 0 0 0 3.1357 1.9415 0.5747 H 0 0 0 0 0 0 2.1446 -2.5506 0.2298 H 0 0 0 0 0 0 -0.5201 -2.4645 0.9623 H 0 0 0 0 0 0 1.3571 -3.8845 -1.4201 H 0 0 0 0 0 0 0.6547 -5.5084 -1.3879 H 0 0 0 0 0 0 1.1053 4.2643 2.3631 H 0 0 0 0 0 0 2.5636 3.6609 1.6346 H 0 0 0 0 0 0 2.3812 5.3481 -0.2112 H 0 0 0 0 0 0 2.3873 6.1268 1.3594 H 0 0 0 0 0 0 0.2735 5.1539 -1.3926 H 0 0 0 0 0 0 -1.1763 5.7739 -0.6301 H 0 0 0 0 0 0 -1.0643 3.2818 -0.5086 H 0 0 0 0 0 0 -1.1320 3.9978 1.0853 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC00282886 > -40.1142 > 7.19668e-05 > 1 > ZINC00282886-201 $$$$ ZINC00284531 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -0.3329 8.6383 -0.8400 C 0 0 0 0 0 0 -1.6571 7.8980 -0.5463 C 0 0 0 0 0 0 -2.5398 7.8413 -1.8284 C 0 0 0 0 0 0 -3.2443 6.5959 -1.8952 O 0 0 0 0 0 0 -2.4281 8.5846 0.6145 C 0 0 0 0 0 0 -2.6298 9.9580 0.3475 O 0 0 0 0 0 0 -0.5247 5.9559 0.5785 C 0 0 0 0 0 0 -0.4069 4.4605 0.8348 C 0 0 1 0 0 0 0.7702 4.1826 1.8041 C 0 0 0 0 0 0 0.8509 4.8330 2.8446 O 0 0 0 0 0 0 1.6952 3.2585 1.5040 N 0 0 0 0 0 0 1.7731 2.5313 0.3614 C 0 0 0 0 0 0 2.9666 1.4228 0.1137 S 0 0 0 0 0 0 0.8235 2.7825 -0.5741 N 0 0 0 0 0 0 -0.1910 3.6541 -0.4711 C 0 0 0 0 0 0 -0.9726 3.8227 -1.4075 O 0 0 0 0 0 0 0.2706 8.1131 -1.5811 H 0 0 0 0 0 0 -0.5264 9.6363 -1.2372 H 0 0 0 0 0 0 0.2717 8.7730 0.0568 H 0 0 0 0 0 0 -3.2408 8.6778 -1.8718 H 0 0 0 0 0 0 -1.9228 7.9191 -2.7259 H 0 0 0 0 0 0 -3.8416 6.6288 -2.6377 H 0 0 0 0 0 0 -3.3972 8.1062 0.7690 H 0 0 0 0 0 0 -1.8778 8.4982 1.5526 H 0 0 0 0 0 0 -3.1041 10.3613 1.0641 H 0 0 0 0 0 0 -1.3223 4.1087 1.3118 H 0 0 0 0 0 0 0.1549 6.6249 1.1009 H 0 0 0 0 0 0 2.4210 3.0925 2.1903 H 0 0 0 0 0 0 0.8959 2.2574 -1.4366 H 0 0 0 0 0 0 -1.4158 6.4821 -0.2126 N 0 3 0 0 0 0 -2.0730 5.9268 -0.7953 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 27 1 0 0 0 7 8 1 0 0 0 7 30 2 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC00284531 > 16.728 > 5.75585e-05 > 1 > 8_ANR_7_9_15_26 > 8_ANR_7_9_15_26 > ZINC00284531-202 $$$$ ZINC00286068 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.5252 -0.7267 -0.2938 C 0 0 0 0 0 0 -3.7512 -1.3957 -0.0999 C 0 0 0 0 0 0 -4.9484 -0.6572 -0.0360 C 0 0 0 0 0 0 -4.9294 0.7454 -0.1510 C 0 0 0 0 0 0 -3.7034 1.4125 -0.3482 C 0 0 0 0 0 0 -2.4928 0.6846 -0.4097 C 0 0 0 0 0 0 -1.2004 1.4148 -0.6402 C 0 0 0 0 0 0 -1.1599 2.4383 -1.3217 O 0 0 0 0 0 0 -0.1282 0.9166 -0.0102 N 0 0 0 0 0 0 1.1201 1.5234 -0.1427 N 0 0 0 0 0 0 -6.5065 -1.5098 0.2008 S 0 0 0 0 0 0 -6.2300 -2.8139 0.8214 O 0 0 0 0 0 0 -7.4588 -0.5736 0.8161 O 0 0 0 0 0 0 -7.0505 -1.8126 -1.4193 N 0 0 0 0 0 0 -7.6454 -0.7171 -2.2108 C 0 0 0 0 0 0 -6.6538 -0.1688 -3.2536 C 0 0 0 0 0 0 -6.0890 -1.2930 -4.1300 C 0 0 0 0 0 0 -5.4435 -2.3647 -3.2437 C 0 0 0 0 0 0 -6.4432 -2.9050 -2.2050 C 0 0 0 0 0 0 -1.6176 -1.3089 -0.3653 H 0 0 0 0 0 0 -3.7865 -2.4719 -0.0087 H 0 0 0 0 0 0 -5.8567 1.2975 -0.0954 H 0 0 0 0 0 0 -3.6899 2.4893 -0.4504 H 0 0 0 0 0 0 -0.2150 0.1013 0.5782 H 0 0 0 0 0 0 1.1174 2.0463 -1.0198 H 0 0 0 0 0 0 1.2384 2.2051 0.6048 H 0 0 0 0 0 0 -8.5354 -1.0993 -2.7120 H 0 0 0 0 0 0 -7.9895 0.0817 -1.5526 H 0 0 0 0 0 0 -5.8365 0.3528 -2.7564 H 0 0 0 0 0 0 -7.1509 0.5744 -3.8781 H 0 0 0 0 0 0 -5.3576 -0.8926 -4.8327 H 0 0 0 0 0 0 -6.8884 -1.7360 -4.7253 H 0 0 0 0 0 0 -4.5706 -1.9478 -2.7420 H 0 0 0 0 0 0 -5.0758 -3.1849 -3.8614 H 0 0 0 0 0 0 -5.9576 -3.6227 -1.5426 H 0 0 0 0 0 0 -7.2415 -3.4512 -2.7087 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00286068 > 9.22115 > 7.50899e-05 > 1 > ZINC00286068-203 $$$$ ZINC00286890 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.6452 1.2665 2.8320 C 0 0 0 0 0 0 -1.8441 0.8679 1.7410 C 0 0 0 0 0 0 -0.8479 1.7382 1.2511 C 0 0 0 0 0 0 -0.6280 2.9933 1.8558 C 0 0 0 0 0 0 -1.4287 3.3916 2.9468 C 0 0 0 0 0 0 -2.4361 2.5291 3.4241 C 0 0 0 0 0 0 -3.4358 3.0449 4.8175 S 0 0 0 0 0 0 -4.1106 4.3062 4.4894 O 0 0 0 0 0 0 -4.1807 1.8816 5.3150 O 0 0 0 0 0 0 -2.2728 3.4042 6.0022 N 0 0 0 0 0 0 0.1716 1.2301 -0.1339 S 0 0 0 0 0 0 0.1710 -0.2386 -0.1899 O 0 0 0 0 0 0 1.4347 1.9793 -0.0732 O 0 0 0 0 0 0 -0.6913 1.7950 -1.5216 N 0 0 0 0 0 0 -1.9073 1.0861 -1.9568 C 0 0 0 0 0 0 -3.1746 1.8446 -1.5207 C 0 0 0 0 0 0 -3.1156 3.1946 -1.9633 O 0 0 0 0 0 0 -2.0104 3.8964 -1.4083 C 0 0 0 0 0 0 -0.6889 3.2335 -1.8397 C 0 0 0 0 0 0 -3.4152 0.6130 3.2171 H 0 0 0 0 0 0 -1.9859 -0.0978 1.2770 H 0 0 0 0 0 0 0.1518 3.6398 1.4792 H 0 0 0 0 0 0 -1.2815 4.3504 3.4237 H 0 0 0 0 0 0 -2.7232 3.9583 6.7277 H 0 0 0 0 0 0 -1.9215 2.5312 6.3895 H 0 0 0 0 0 0 -1.8890 1.0068 -3.0442 H 0 0 0 0 0 0 -1.9148 0.0646 -1.5750 H 0 0 0 0 0 0 -3.3041 1.8145 -0.4390 H 0 0 0 0 0 0 -4.0572 1.3722 -1.9527 H 0 0 0 0 0 0 -2.1017 3.9330 -0.3229 H 0 0 0 0 0 0 -2.0393 4.9288 -1.7577 H 0 0 0 0 0 0 0.1643 3.7289 -1.3750 H 0 0 0 0 0 0 -0.5609 3.3479 -2.9165 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00286890 > -22.7691 > 7.29149e-05 > 1 > ZINC00286890-204 $$$$ ZINC00286893 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.6121 1.2330 2.7891 C 0 0 0 0 0 0 -1.7715 0.8123 1.7368 C 0 0 0 0 0 0 -0.7510 1.6683 1.2727 C 0 0 0 0 0 0 -0.5527 2.9354 1.8595 C 0 0 0 0 0 0 -1.3930 3.3563 2.9117 C 0 0 0 0 0 0 -2.4209 2.5055 3.3658 C 0 0 0 0 0 0 -3.4731 3.0497 4.7090 S 0 0 0 0 0 0 -4.1512 4.2921 4.3205 O 0 0 0 0 0 0 -4.2218 1.8928 5.2157 O 0 0 0 0 0 0 -2.3559 3.4585 5.9216 N 0 0 0 0 0 0 0.3130 1.1361 -0.0695 S 0 0 0 0 0 0 0.3037 -0.3330 -0.1167 O 0 0 0 0 0 0 1.5729 1.8890 0.0086 O 0 0 0 0 0 0 -0.5247 1.6942 -1.4713 N 0 0 0 0 0 0 -1.7350 1.0212 -1.9489 C 0 0 0 0 0 0 -2.6445 2.1491 -2.4425 C 0 0 0 0 0 0 -1.6684 3.2531 -2.8421 C 0 0 0 0 0 0 -0.5332 3.1144 -1.8263 C 0 0 0 0 0 0 -3.3992 0.5893 3.1554 H 0 0 0 0 0 0 -1.8993 -0.1608 1.2843 H 0 0 0 0 0 0 0.2423 3.5726 1.4990 H 0 0 0 0 0 0 -1.2610 4.3240 3.3748 H 0 0 0 0 0 0 -2.0022 2.6015 6.3412 H 0 0 0 0 0 0 -2.8389 4.0217 6.6183 H 0 0 0 0 0 0 -1.4610 0.3435 -2.7588 H 0 0 0 0 0 0 -2.2017 0.4295 -1.1609 H 0 0 0 0 0 0 -3.2800 2.4954 -1.6262 H 0 0 0 0 0 0 -3.2925 1.8390 -3.2630 H 0 0 0 0 0 0 -2.1218 4.2449 -2.8377 H 0 0 0 0 0 0 -1.2873 3.0631 -3.8467 H 0 0 0 0 0 0 -0.7362 3.7117 -0.9373 H 0 0 0 0 0 0 0.4357 3.4177 -2.2261 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC00286893 > -13.0098 > 0.000114755 > 1 > ZINC00286893-205 $$$$ ZINC00286898 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 5.1876 -0.3795 -1.8777 C 0 0 0 0 0 0 4.8076 -0.1498 -0.5385 C 0 0 0 0 0 0 3.9681 -1.0738 0.1177 C 0 0 0 0 0 0 3.5213 -2.2365 -0.5438 C 0 0 0 0 0 0 3.9011 -2.4666 -1.8827 C 0 0 0 0 0 0 4.7259 -1.5337 -2.5434 C 0 0 0 0 0 0 5.2047 -1.8428 -4.2409 S 0 0 0 0 0 0 3.9998 -1.9432 -5.0731 O 0 0 0 0 0 0 6.3051 -0.9356 -4.5899 O 0 0 0 0 0 0 5.8803 -3.3996 -4.1650 N 0 0 0 0 0 0 3.4786 -0.7769 1.8160 S 0 0 0 0 0 0 4.4760 0.1081 2.4350 O 0 0 0 0 0 0 3.1363 -2.0683 2.4294 O 0 0 0 0 0 0 2.0075 0.1290 1.6565 N 0 0 0 0 0 0 0.7525 -0.5630 1.3016 C 0 0 0 0 0 0 0.3812 -0.3366 -0.1754 C 0 0 0 0 0 0 0.3482 1.1578 -0.5176 C 0 0 0 0 0 0 1.6960 1.7999 -0.1679 C 0 0 0 0 0 0 2.0608 1.5631 1.3090 C 0 0 0 0 0 0 5.8268 0.3211 -2.3961 H 0 0 0 0 0 0 5.1497 0.7286 -0.0098 H 0 0 0 0 0 0 2.8889 -2.9389 -0.0198 H 0 0 0 0 0 0 3.5664 -3.3478 -2.4114 H 0 0 0 0 0 0 5.9392 -3.7642 -5.1135 H 0 0 0 0 0 0 6.8081 -3.3324 -3.7524 H 0 0 0 0 0 0 -0.0426 -0.1847 1.9451 H 0 0 0 0 0 0 0.8336 -1.6291 1.5177 H 0 0 0 0 0 0 -0.5908 -0.7859 -0.3829 H 0 0 0 0 0 0 1.0939 -0.8453 -0.8239 H 0 0 0 0 0 0 0.1254 1.2985 -1.5758 H 0 0 0 0 0 0 -0.4511 1.6477 0.0400 H 0 0 0 0 0 0 2.4734 1.3959 -0.8158 H 0 0 0 0 0 0 1.6599 2.8710 -0.3702 H 0 0 0 0 0 0 1.3626 2.0990 1.9530 H 0 0 0 0 0 0 3.0483 1.9700 1.5304 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00286898 > -20.4818 > 0.000112283 > 1 > ZINC00286898-206 $$$$ ZINC00289515 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.9150 4.1830 1.4910 C 0 0 0 0 0 0 1.3019 3.6423 0.1105 C 0 0 0 0 0 0 1.3191 2.1264 0.0800 C 0 0 0 0 0 0 0.1480 1.4123 -0.2544 C 0 0 0 0 0 0 0.1641 0.0034 -0.2822 C 0 0 0 0 0 0 1.3519 -0.6865 0.0265 C 0 0 0 0 0 0 2.5222 0.0183 0.3680 C 0 0 0 0 0 0 2.5050 1.4272 0.3929 C 0 0 0 0 0 0 1.3580 -2.4790 -0.0148 S 0 0 0 0 0 0 2.6255 -3.0015 0.5159 O 0 0 0 0 0 0 0.0670 -2.9771 0.4814 O 0 0 0 0 0 0 1.3507 -2.8869 -1.6838 N 0 0 0 0 0 0 2.3418 -2.5056 -2.5755 C 0 0 0 0 0 0 3.1726 -1.4672 -2.4232 N 0 0 0 0 0 0 4.0430 -1.3249 -3.4952 N 0 0 0 0 0 0 3.8415 -2.2591 -4.4239 C 0 0 0 0 0 0 2.5532 -3.4007 -4.0759 S 0 0 0 0 0 0 4.5797 -2.3340 -5.5884 N 0 0 0 0 0 0 1.6193 3.8510 2.2545 H 0 0 0 0 0 0 0.9081 5.2731 1.4952 H 0 0 0 0 0 0 -0.0787 3.8418 1.7828 H 0 0 0 0 0 0 2.2848 4.0197 -0.1751 H 0 0 0 0 0 0 0.6042 4.0106 -0.6428 H 0 0 0 0 0 0 -0.7645 1.9417 -0.4882 H 0 0 0 0 0 0 -0.7257 -0.5550 -0.5337 H 0 0 0 0 0 0 3.4270 -0.5261 0.5970 H 0 0 0 0 0 0 3.4052 1.9665 0.6507 H 0 0 0 0 0 0 0.8367 -3.7224 -1.9000 H 0 0 0 0 0 0 5.4142 -1.7698 -5.6501 H 0 0 0 0 0 0 4.5682 -3.1788 -6.1383 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00289515 > -33.9235 > 0.000104592 > 1 > ZINC00289515-207 $$$$ ZINC00291271 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -3.3714 0.2796 2.3548 C 0 0 0 0 0 0 -3.4972 1.7807 2.0601 C 0 0 0 0 0 0 -3.6425 2.1827 0.5635 C 0 0 2 0 0 0 -3.6737 3.2704 0.6184 H 0 0 0 0 0 0 -5.0398 1.7589 -0.0371 C 0 0 0 0 0 0 -5.1140 0.3574 -0.6801 C 0 0 0 0 0 0 -4.2177 -0.4698 -0.5212 O 0 0 0 0 0 0 -6.2232 0.0749 -1.4084 O 0 0 0 0 0 0 -7.2066 1.0640 -1.5601 C 0 0 0 0 0 0 -6.7225 2.3675 -1.7453 O 0 0 0 0 0 0 -5.6556 2.7827 -1.0154 C 0 0 0 0 0 0 -5.2228 3.9304 -1.0930 O 0 0 0 0 0 0 -8.1775 1.0289 -0.3512 C 0 0 0 0 0 0 -7.9787 0.7081 -2.8392 C 0 0 0 0 0 0 -2.3748 1.8512 -0.3065 C 0 0 1 0 0 0 -2.1939 0.7805 -0.2468 H 0 0 0 0 0 0 -2.5614 2.0878 -1.7518 C 0 0 0 0 0 0 -2.7175 2.2566 -2.8870 N 0 0 0 0 0 0 -1.0839 2.5318 0.1512 C 0 0 0 0 0 0 -0.9034 4.1568 0.4369 S 0 0 0 0 0 0 -0.0359 1.7146 0.3686 N 0 0 0 0 0 0 -3.1921 0.1142 3.4176 H 0 0 0 0 0 0 -4.2825 -0.2613 2.1004 H 0 0 0 0 0 0 -2.5430 -0.1760 1.8130 H 0 0 0 0 0 0 -2.6308 2.2854 2.4898 H 0 0 0 0 0 0 -4.3464 2.1749 2.6205 H 0 0 0 0 0 0 -5.7170 1.7431 0.8122 H 0 0 0 0 0 0 -8.9852 1.7450 -0.5081 H 0 0 0 0 0 0 -8.6170 0.0346 -0.2613 H 0 0 0 0 0 0 -7.6954 1.2690 0.5924 H 0 0 0 0 0 0 -7.3065 0.7299 -3.6983 H 0 0 0 0 0 0 -8.4084 -0.2910 -2.7582 H 0 0 0 0 0 0 -8.7825 1.4256 -3.0089 H 0 0 0 0 0 0 -0.1115 0.7212 0.2126 H 0 0 0 0 0 0 0.8296 2.1370 0.6727 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 15 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 3 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00291271 > 3_R_15_5_2_4 > 15_S_19_17_3_16 > 9.24502 > 7.94299e-05 > 1 > 3_R_15_5_2_4 > 15_S_19_17_3_16 > 3_R_15_5_2_4 > 15_S_19_17_3_16 > ZINC00291271-208 $$$$ ZINC00296156 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -8.8291 -5.2780 -1.2850 C 0 0 0 0 0 0 -7.8541 -4.3726 -0.5429 C 0 0 0 0 0 0 -7.8408 -4.3942 0.6844 O 0 0 0 0 0 0 -7.0552 -3.6200 -1.3193 N 0 0 0 0 0 0 -6.0701 -2.6683 -0.9502 C 0 0 0 0 0 0 -5.9227 -2.1979 0.2953 N 0 0 0 0 0 0 -4.8861 -1.2751 0.3346 C 0 0 0 0 0 0 -4.4245 -0.5722 1.4697 C 0 0 0 0 0 0 -3.3557 0.3472 1.3777 C 0 0 0 0 0 0 -2.7351 0.5712 0.1331 C 0 0 0 0 0 0 -3.1674 -0.1140 -1.0158 C 0 0 0 0 0 0 -4.2350 -1.0270 -0.9125 C 0 0 0 0 0 0 -4.9800 -2.0067 -2.1732 S 0 0 0 0 0 0 -1.3688 1.7157 -0.0099 S 0 0 0 0 0 0 -0.8861 2.0478 1.3358 O 0 0 0 0 0 0 -1.7090 2.7532 -0.9902 O 0 0 0 0 0 0 -0.1750 0.7451 -0.7216 N 0 0 0 0 0 0 -8.2918 -6.0011 -1.8983 H 0 0 0 0 0 0 -9.4472 -5.8293 -0.5755 H 0 0 0 0 0 0 -9.4897 -4.6912 -1.9231 H 0 0 0 0 0 0 -7.1560 -3.7619 -2.3103 H 0 0 0 0 0 0 -4.9100 -0.7520 2.4172 H 0 0 0 0 0 0 -3.0109 0.8807 2.2529 H 0 0 0 0 0 0 -2.6762 0.0766 -1.9590 H 0 0 0 0 0 0 0.1721 0.1016 -0.0144 H 0 0 0 0 0 0 0.5729 1.3572 -1.0397 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 M END > ZINC00296156 > -37.5913 > 0.000129947 > 1 > ZINC00296156-209 $$$$ ZINC00313211 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.1732 1.9848 6.5508 C 0 0 0 0 0 0 -0.5850 0.7559 6.0657 C 0 0 0 0 0 0 -0.0363 -0.5587 6.4270 C 0 0 0 0 0 0 0.9714 -0.7565 7.1022 O 0 0 0 0 0 0 -0.7321 -1.6612 5.9361 N 0 0 0 0 0 0 -0.3750 -2.5728 6.1750 H 0 0 0 0 0 0 -1.8751 -1.6086 5.1589 C 0 0 0 0 0 0 -2.4388 -2.6188 4.7609 O 0 0 0 0 0 0 -2.3473 -0.3494 4.8573 N 0 0 0 0 0 0 -3.2004 -0.2488 4.3185 H 0 0 0 0 0 0 -1.7107 0.7897 5.2936 C 0 0 0 0 0 0 -2.5184 2.3134 4.7393 S 0 0 0 0 0 0 -2.1091 3.4652 5.5526 O 0 0 0 0 0 0 -3.9336 1.9917 4.5007 O 0 0 0 0 0 0 -1.8311 2.5703 3.1956 N 0 0 0 0 0 0 -1.6096 1.6026 2.2986 C 0 0 0 0 0 0 -2.6633 1.0929 1.5150 C 0 0 0 0 0 0 -2.4159 0.0497 0.6039 C 0 0 0 0 0 0 -1.1177 -0.4806 0.4803 C 0 0 0 0 0 0 -0.0657 0.0277 1.2679 C 0 0 0 0 0 0 -0.3055 1.0757 2.1900 C 0 0 0 0 0 0 0.6545 1.6136 3.0229 O 0 0 0 0 0 0 1.8966 0.9329 3.1308 C 0 0 0 0 0 0 -0.3796 2.4770 7.3512 H 0 0 0 0 0 0 1.1636 1.7395 6.9355 H 0 0 0 0 0 0 0.3209 2.6946 5.7376 H 0 0 0 0 0 0 -0.9746 3.0811 3.3453 H 0 0 0 0 0 0 -3.6608 1.4988 1.6126 H 0 0 0 0 0 0 -3.2221 -0.3433 0.0010 H 0 0 0 0 0 0 -0.9284 -1.2825 -0.2194 H 0 0 0 0 0 0 0.9154 -0.4055 1.1480 H 0 0 0 0 0 0 1.7571 -0.1097 3.4211 H 0 0 0 0 0 0 2.5017 1.4094 3.9023 H 0 0 0 0 0 0 2.4579 0.9771 2.1968 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC00313211 > -93.967 > 0.0001204 > 1 > ZINC00313211-210 $$$$ ZINC00316651 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -1.5933 8.5226 0.0608 C 0 0 0 0 0 0 -2.9017 7.9746 0.0110 O 0 0 0 0 0 0 -3.0455 6.6025 -0.0091 C 0 0 0 0 0 0 -1.9569 5.6946 0.0171 C 0 0 0 0 0 0 -2.1713 4.2984 -0.0057 C 0 0 0 0 0 0 -3.4946 3.8073 -0.0553 C 0 0 0 0 0 0 -4.5827 4.6965 -0.0816 C 0 0 0 0 0 0 -4.3600 6.0878 -0.0586 C 0 0 0 0 0 0 -5.4292 6.9372 -0.0848 O 0 0 0 0 0 0 -6.1943 4.0775 -0.1423 Cl 0 0 0 0 0 0 -1.0137 3.3797 0.0227 C 0 0 0 0 0 0 -1.0991 2.1144 0.0057 N 0 0 0 0 0 0 0.0647 1.3432 0.0359 N 0 0 0 0 0 0 0.0634 -0.0007 0.0208 C 0 0 0 0 0 0 1.2789 -0.5122 0.0556 N 0 0 0 0 0 0 2.0857 0.6061 0.0950 N 0 0 0 0 0 0 1.3790 1.7012 0.0837 N 0 0 0 0 0 0 -1.1125 -0.7265 -0.0265 N 0 0 0 0 0 0 -1.0669 8.2178 0.9662 H 0 0 0 0 0 0 -1.0076 8.2377 -0.8141 H 0 0 0 0 0 0 -1.6611 9.6104 0.0707 H 0 0 0 0 0 0 -0.9408 6.0572 0.0550 H 0 0 0 0 0 0 -3.6863 2.7441 -0.0735 H 0 0 0 0 0 0 -6.2481 6.4646 -0.1174 H 0 0 0 0 0 0 -0.0350 3.8678 0.0607 H 0 0 0 0 0 0 -2.0003 -0.2514 -0.0508 H 0 0 0 0 0 0 -1.0942 -1.7331 -0.0371 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 M END > ZINC00316651 > -11.3631 > 8.45951e-05 > 1 > ZINC00316651-211 $$$$ ZINC00318295 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 2.9510 -1.3761 -1.6730 C 0 0 0 0 0 0 1.7397 -0.8123 -1.1984 O 0 0 0 0 0 0 1.1012 -1.6418 -0.2279 C 0 0 0 0 0 0 -0.1974 -0.9816 0.2422 C 0 0 0 0 0 0 -0.8648 -1.5118 1.1275 O 0 0 0 0 0 0 -0.5041 0.1742 -0.3683 N 0 0 0 0 0 0 -1.6089 1.0470 -0.1829 C 0 0 0 0 0 0 -1.5014 2.3471 -0.7254 C 0 0 0 0 0 0 -2.5609 3.2664 -0.5921 C 0 0 0 0 0 0 -3.7371 2.8826 0.0766 C 0 0 0 0 0 0 -3.8638 1.5886 0.6148 C 0 0 0 0 0 0 -2.8028 0.6702 0.4826 C 0 0 0 0 0 0 -5.0671 4.0690 0.2484 S 0 0 0 0 0 0 -5.3252 4.7067 -1.0487 O 0 0 0 0 0 0 -6.1494 3.4612 1.0330 O 0 0 0 0 0 0 -4.3755 5.2576 1.2454 N 0 0 0 0 0 0 3.4024 -0.7110 -2.4094 H 0 0 0 0 0 0 3.6675 -1.5143 -0.8621 H 0 0 0 0 0 0 2.7771 -2.3398 -2.1538 H 0 0 0 0 0 0 1.7525 -1.7957 0.6338 H 0 0 0 0 0 0 0.8670 -2.6194 -0.6519 H 0 0 0 0 0 0 0.2105 0.4542 -1.0275 H 0 0 0 0 0 0 -0.6040 2.6531 -1.2437 H 0 0 0 0 0 0 -2.4859 4.2646 -0.9991 H 0 0 0 0 0 0 -4.7736 1.3025 1.1224 H 0 0 0 0 0 0 -2.9327 -0.3198 0.8939 H 0 0 0 0 0 0 -4.9683 6.0837 1.2058 H 0 0 0 0 0 0 -4.3310 4.8961 2.1953 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC00318295 > -18.1031 > 0.000108854 > 1 > ZINC00318295-212 $$$$ ZINC00320579 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -2.6664 4.5166 5.0547 C 0 0 0 0 0 0 -2.8357 3.1702 4.6345 O 0 0 0 0 0 0 -2.1818 2.7565 3.4960 C 0 0 0 0 0 0 -2.3694 1.4128 3.1095 C 0 0 0 0 0 0 -1.7454 0.8994 1.9551 C 0 0 0 0 0 0 -0.9255 1.7393 1.1787 C 0 0 0 0 0 0 -0.7194 3.0803 1.5540 C 0 0 0 0 0 0 -1.3478 3.5904 2.7075 C 0 0 0 0 0 0 -0.1422 1.1065 -0.3054 S 0 0 0 0 0 0 -0.1879 -0.3611 -0.2777 O 0 0 0 0 0 0 1.1254 1.8158 -0.5306 O 0 0 0 0 0 0 -1.2107 1.5916 -1.5592 N 0 0 2 0 0 0 -1.6992 2.9246 -1.5986 N 0 0 0 0 0 0 -1.0228 3.9704 -2.1198 C 0 0 0 0 0 0 -1.6677 5.4773 -2.2599 S 0 0 0 0 0 0 0.2297 3.6728 -2.4936 N 0 0 0 0 0 0 -1.6222 4.7354 5.2821 H 0 0 0 0 0 0 -3.0277 5.2182 4.3016 H 0 0 0 0 0 0 -3.2431 4.6848 5.9642 H 0 0 0 0 0 0 -2.9988 0.7713 3.7095 H 0 0 0 0 0 0 -1.8898 -0.1320 1.6676 H 0 0 0 0 0 0 -0.0851 3.7133 0.9490 H 0 0 0 0 0 0 -1.1735 4.6244 2.9643 H 0 0 0 0 0 0 -1.9696 0.9185 -1.6493 H 0 0 0 0 0 0 -2.6457 3.0766 -1.2728 H 0 0 0 0 0 0 0.6205 2.7714 -2.2408 H 0 0 0 0 0 0 0.8042 4.4018 -2.8867 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 M END > ZINC00320579 > -53.3899 > 0.00014362 > 1 > 12_S_9_13_24 > 12_S_9_13_24 > ZINC00320579-213 $$$$ ZINC00331210 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -2.9645 3.5135 3.3474 C 0 0 0 0 0 0 -3.3527 3.2158 4.6738 C 0 0 0 0 0 0 -2.7569 3.9512 5.7100 C 0 0 0 0 0 0 -1.8262 4.9373 5.4572 C 0 0 0 0 0 0 -1.4228 5.2536 4.1506 C 0 0 0 0 0 0 -1.9938 4.5189 3.0824 C 0 0 0 0 0 0 -1.6142 4.8309 1.7563 N 0 0 0 0 0 0 -1.1281 3.9603 0.8556 C 0 0 0 0 0 0 -0.8438 4.6109 -0.2673 N 0 0 0 0 0 0 -1.1618 5.9323 0.0062 N 0 0 0 0 0 0 -1.6066 6.0724 1.2211 N 0 0 0 0 0 0 -0.8677 2.2316 1.1306 S 0 0 0 0 0 0 -0.3143 1.7550 -0.5434 C 0 0 0 0 0 0 -0.0067 0.2673 -0.7133 C 0 0 0 0 0 0 0.0284 -0.2275 -1.8382 O 0 0 0 0 0 0 0.2294 -0.4529 0.3920 N 0 0 0 0 0 0 0.5389 -1.8094 0.3077 N 0 0 0 0 0 0 -1.4199 5.4897 6.6280 O 0 0 0 0 0 0 -2.1314 4.8193 7.6371 C 0 0 0 0 0 0 -2.9638 3.8534 7.0469 O 0 0 0 0 0 0 -3.4189 2.9686 2.5323 H 0 0 0 0 0 0 -4.0865 2.4526 4.8878 H 0 0 0 0 0 0 -0.6982 6.0347 3.9709 H 0 0 0 0 0 0 0.5830 2.3177 -0.8031 H 0 0 0 0 0 0 -1.0836 2.0298 -1.2662 H 0 0 0 0 0 0 0.1852 -0.0108 1.3007 H 0 0 0 0 0 0 -0.3240 -2.3489 0.3476 H 0 0 0 0 0 0 0.9465 -1.9748 -0.6137 H 0 0 0 0 0 0 -1.4318 4.3338 8.3187 H 0 0 0 0 0 0 -2.7382 5.5346 8.1940 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00331210 > 22.0494 > 5.55044e-05 > 1 > ZINC00331210-214 $$$$ ZINC00338049 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.7137 -3.6853 2.7446 C 0 0 0 0 0 0 0.6338 -2.2814 2.7101 C 0 0 0 0 0 0 0.9131 -1.5872 1.5854 N 0 0 0 0 0 0 1.2707 -2.2706 0.4607 C 0 0 0 0 0 0 1.3422 -3.6936 0.5235 C 0 0 0 0 0 0 1.0707 -4.3932 1.6549 N 0 0 0 0 0 0 1.7293 -4.4697 -0.7050 C 0 0 0 0 0 0 1.8181 -5.6976 -0.7070 O 0 0 0 0 0 0 1.9797 -3.7613 -1.8069 N 0 0 0 0 0 0 2.2304 -4.2878 -2.6260 H 0 0 0 0 0 0 1.9269 -2.4303 -1.9440 C 0 0 0 0 0 0 2.1948 -1.9265 -3.0317 O 0 0 0 0 0 0 1.5862 -1.6593 -0.7998 N 0 0 0 0 0 0 1.4418 -0.1553 -0.9833 C 0 0 2 0 0 0 1.6619 0.0946 -2.0222 H 0 0 0 0 0 0 2.3199 0.6714 -0.0308 C 0 0 0 0 0 0 1.2991 1.5359 0.6976 C 0 0 2 0 0 0 1.0346 1.0769 1.6509 H 0 0 0 0 0 0 0.0853 1.5196 -0.2438 C 0 0 1 0 0 0 0.2377 2.2231 -1.0652 H 0 0 0 0 0 0 0.1157 0.1878 -0.7423 O 0 0 0 0 0 0 -1.2531 1.7724 0.4680 C 0 0 0 0 0 0 -2.2730 2.0560 -0.4735 O 0 0 0 0 0 0 1.8116 2.8367 0.9194 O 0 0 0 0 0 0 0.4925 -4.2387 3.6456 H 0 0 0 0 0 0 0.3486 -1.7149 3.5842 H 0 0 0 0 0 0 2.9056 0.0455 0.6425 H 0 0 0 0 0 0 3.0047 1.2674 -0.6359 H 0 0 0 0 0 0 -1.5284 0.9164 1.0853 H 0 0 0 0 0 0 -1.1574 2.6340 1.1302 H 0 0 0 0 0 0 -3.0950 2.1443 -0.0168 H 0 0 0 0 0 0 2.5436 2.7798 1.5148 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 M END > ZINC00338049 > 14_S_21_13_16_15 > 17_R_24_19_16_18 > 19_S_21_17_22_20 > 46.9911 > 0.00016191 > 1 > 14_S_21_13_16_15 > 17_R_24_19_16_18 > 19_S_21_17_22_20 > 14_S_21_13_16_15 > 17_R_24_19_16_18 > 19_S_21_17_22_20 > ZINC00338049-215 $$$$ ZINC00338196 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.8620 -0.3611 3.1202 C 0 0 0 0 0 0 1.0369 1.0243 2.5009 C 0 0 0 0 0 0 0.5906 2.1944 3.0391 C 0 0 0 0 0 0 0.7207 3.5926 2.4241 C 0 0 1 0 0 0 1.7653 3.9053 2.4226 H 0 0 0 0 0 0 0.1208 3.6171 1.0053 C 0 0 2 0 0 0 -0.8237 3.0698 0.9992 H 0 0 0 0 0 0 1.0750 3.0408 -0.0455 C 0 0 1 0 0 0 2.0755 3.4393 0.1326 H 0 0 0 0 0 0 1.1698 1.5072 -0.0594 C 0 0 1 0 0 0 1.7896 1.2180 -0.9094 H 0 0 0 0 0 0 1.8600 0.9675 1.2113 C 0 0 0 0 0 0 -0.0987 0.9089 -0.2417 O 0 0 0 0 0 0 0.6180 3.7294 -1.3018 C 0 0 0 0 0 0 0.7517 3.3558 -2.5870 C 0 0 0 0 0 0 -0.0588 4.9491 -0.8709 C 0 0 0 0 0 0 -0.4146 5.8849 -1.5829 O 0 0 0 0 0 0 -0.1572 4.9044 0.4656 O 0 0 0 0 0 0 -0.0259 4.4454 3.4384 C 0 0 0 0 0 0 -0.4969 3.7492 4.4768 C 0 0 0 0 0 0 -0.1502 2.3525 4.3148 C 0 0 0 0 0 0 -0.4145 1.4859 5.1450 O 0 0 0 0 0 0 -0.1190 5.9549 3.2757 C 0 0 0 0 0 0 -0.5464 6.5741 4.4728 O 0 0 0 0 0 0 1.7865 -0.6779 3.6031 H 0 0 0 0 0 0 0.0583 -0.4324 3.8480 H 0 0 0 0 0 0 0.6167 -1.0911 2.3486 H 0 0 0 0 0 0 2.1685 -0.0622 1.0254 H 0 0 0 0 0 0 2.7937 1.5050 1.3831 H 0 0 0 0 0 0 0.0007 -0.0310 -0.2931 H 0 0 0 0 0 0 0.3527 3.9689 -3.3834 H 0 0 0 0 0 0 1.2481 2.4391 -2.8637 H 0 0 0 0 0 0 -1.0295 4.1373 5.3321 H 0 0 0 0 0 0 0.8542 6.3553 2.9885 H 0 0 0 0 0 0 -0.8279 6.2020 2.4852 H 0 0 0 0 0 0 -0.7008 7.4924 4.3033 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 12 1 0 0 0 2 3 2 0 0 0 3 21 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 18 1 0 0 0 6 8 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 12 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 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 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 2 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 M END > ZINC00338196 > 4_S_6_3_19_5 > 6_R_18_8_4_7 > 8_R_6_10_14_9 > 10_R_13_8_12_11 > 27.7422 > 8.47161e-05 > 1 > 4_S_6_3_19_5 > 6_R_18_8_4_7 > 8_R_6_10_14_9 > 10_R_13_8_12_11 > 4_S_6_3_19_5 > 6_R_18_8_4_7 > 8_R_6_10_14_9 > 10_R_13_8_12_11 > ZINC00338196-216 $$$$ ZINC00344344 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -3.6357 -2.1130 0.4623 C 0 0 0 0 0 0 -2.3217 -2.8381 0.2055 C 0 0 0 0 0 0 -2.2647 -4.2263 0.4492 C 0 0 0 0 0 0 -1.0789 -4.9668 0.2400 C 0 0 0 0 0 0 0.0828 -4.2879 -0.2152 C 0 0 0 0 0 0 0.0258 -2.8998 -0.4588 C 0 0 0 0 0 0 -1.1600 -2.1593 -0.2496 C 0 0 0 0 0 0 -1.1582 -0.6807 -0.5381 C 0 0 0 0 0 0 -2.0631 -0.1492 -1.1809 O 0 0 0 0 0 0 -0.1192 -0.0134 -0.0123 N 0 0 0 0 0 0 0.1075 1.3026 -0.4992 O 0 0 0 0 0 0 1.3968 -5.0130 -0.4718 C 0 0 0 0 0 0 -1.0807 -6.4453 0.5286 C 0 0 0 0 0 0 -0.1758 -6.9768 1.1714 O 0 0 0 0 0 0 -2.1197 -7.1127 0.0028 N 0 0 0 0 0 0 -2.3464 -8.4286 0.4898 O 0 0 0 0 0 0 -4.0771 -1.7835 -0.4792 H 0 0 0 0 0 0 -4.3599 -2.7549 0.9638 H 0 0 0 0 0 0 -3.4813 -1.2371 1.0932 H 0 0 0 0 0 0 -3.1462 -4.7284 0.8215 H 0 0 0 0 0 0 0.9073 -2.3976 -0.8311 H 0 0 0 0 0 0 0.7127 -0.4337 0.3736 H 0 0 0 0 0 0 0.7184 1.6809 0.1139 H 0 0 0 0 0 0 1.8382 -5.3423 0.4697 H 0 0 0 0 0 0 1.2425 -5.8890 -1.1026 H 0 0 0 0 0 0 2.1210 -4.3711 -0.9734 H 0 0 0 0 0 0 -2.9516 -6.6924 -0.3831 H 0 0 0 0 0 0 -2.9573 -8.8070 -0.1233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 23 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC00344344 > 53.8059 > 0.000101455 > 1 > ZINC00344344-217 $$$$ ZINC00347063 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.4860 1.4259 3.1803 C 0 0 0 0 0 0 -1.7535 1.0230 2.0460 C 0 0 0 0 0 0 -0.8885 1.9331 1.4135 C 0 0 0 0 0 0 -0.7502 3.2425 1.9071 C 0 0 0 0 0 0 -1.4843 3.6437 3.0408 C 0 0 0 0 0 0 -2.3584 2.7396 3.7000 C 0 0 0 0 0 0 -3.1272 3.1237 4.8507 N 0 0 0 0 0 0 -4.3107 2.3758 5.2708 C 0 0 0 0 0 0 -4.9957 3.2326 6.3402 C 0 0 0 0 0 0 -3.9156 4.2011 6.8147 C 0 0 0 0 0 0 -2.8590 4.1142 5.7274 C 0 0 0 0 0 0 -1.8955 4.8775 5.7178 O 0 0 0 0 0 0 0.0324 1.4151 -0.0338 S 0 0 0 0 0 0 0.3148 -0.0235 0.0581 O 0 0 0 0 0 0 1.1052 2.3870 -0.2895 O 0 0 0 0 0 0 -1.1060 1.6142 -1.3017 N 0 0 1 0 0 0 -1.5210 2.8973 -1.7221 N 0 0 0 0 0 0 -3.1363 0.7005 3.6458 H 0 0 0 0 0 0 -1.8465 0.0195 1.6561 H 0 0 0 0 0 0 -0.0825 3.9342 1.4140 H 0 0 0 0 0 0 -1.3633 4.6611 3.3830 H 0 0 0 0 0 0 -4.9797 2.1766 4.4323 H 0 0 0 0 0 0 -3.9987 1.4207 5.6963 H 0 0 0 0 0 0 -5.8244 3.7903 5.9013 H 0 0 0 0 0 0 -5.3974 2.6281 7.1542 H 0 0 0 0 0 0 -4.2870 5.2202 6.9248 H 0 0 0 0 0 0 -3.4771 3.8833 7.7609 H 0 0 0 0 0 0 -0.8139 1.0459 -2.0968 H 0 0 0 0 0 0 -2.1864 3.2881 -1.0573 H 0 0 0 0 0 0 -0.7110 3.5181 -1.7555 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC00347063 > 37.4408 > 0.000104899 > 1 > 16_R_13_17_28 > 16_R_13_17_28 > ZINC00347063-218 $$$$ ZINC00349973 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -4.8148 4.6117 6.0026 C 0 0 0 0 0 0 -4.3213 3.3229 6.3382 O 0 0 0 0 0 0 -3.1655 2.8887 5.7289 C 0 0 0 0 0 0 -2.6953 1.6118 6.0938 C 0 0 0 0 0 0 -1.5219 1.0838 5.5220 C 0 0 0 0 0 0 -0.8042 1.8268 4.5621 C 0 0 0 0 0 0 -1.2591 3.1146 4.2031 C 0 0 0 0 0 0 -2.4333 3.6409 4.7769 C 0 0 0 0 0 0 0.3806 1.2859 4.0092 N 0 0 0 0 0 0 0.6389 1.1425 2.6983 C 0 0 0 0 0 0 1.8258 0.5640 2.5505 N 0 0 0 0 0 0 2.2679 0.3409 3.8453 N 0 0 0 0 0 0 1.3996 0.7547 4.7217 N 0 0 0 0 0 0 -0.4425 1.6081 1.3768 S 0 0 0 0 0 0 0.6524 1.2327 -0.0354 C 0 0 0 0 0 0 0.0508 1.5469 -1.4048 C 0 0 0 0 0 0 0.7871 1.7272 -2.3728 O 0 0 0 0 0 0 -1.2847 1.6025 -1.5020 N 0 0 0 0 0 0 -1.9012 1.8606 -2.7252 N 0 0 0 0 0 0 -4.0970 5.3924 6.2576 H 0 0 0 0 0 0 -5.0635 4.6800 4.9427 H 0 0 0 0 0 0 -5.7264 4.8058 6.5676 H 0 0 0 0 0 0 -3.2416 1.0336 6.8251 H 0 0 0 0 0 0 -1.1733 0.1054 5.8212 H 0 0 0 0 0 0 -0.7081 3.7082 3.4879 H 0 0 0 0 0 0 -2.7496 4.6268 4.4725 H 0 0 0 0 0 0 0.9199 0.1757 -0.0175 H 0 0 0 0 0 0 1.5790 1.7984 0.0702 H 0 0 0 0 0 0 -1.8567 1.4563 -0.6808 H 0 0 0 0 0 0 -2.0146 2.8670 -2.8328 H 0 0 0 0 0 0 -1.2624 1.5569 -3.4616 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00349973 > 13.5873 > 7.96399e-05 > 1 > ZINC00349973-219 $$$$ ZINC00352469 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.1522 4.1478 -6.1368 C 0 0 0 0 0 0 0.7536 4.0576 -4.9880 N 0 0 0 0 0 0 0.7375 2.8896 -4.1893 C 0 0 0 0 0 0 1.5814 2.8184 -3.1343 C 0 0 0 0 0 0 2.4997 3.8987 -2.7832 C 0 0 0 0 0 0 3.2529 3.7920 -1.8122 O 0 0 0 0 0 0 2.4389 4.9845 -3.6079 N 0 0 0 0 0 0 1.5979 5.0974 -4.6959 C 0 0 0 0 0 0 1.6027 6.1124 -5.3988 O 0 0 0 0 0 0 3.3291 6.1295 -3.3331 C 0 0 0 0 0 0 1.3747 1.5865 -2.5114 N 0 0 0 0 0 0 0.3998 1.0228 -3.2607 C 0 0 0 0 0 0 -0.0305 1.7365 -4.3022 N 0 0 0 0 0 0 -0.1748 -0.5499 -2.8590 Cl 0 0 0 0 0 0 2.0377 1.0458 -1.3287 C 0 0 0 0 0 0 1.4411 1.6070 -0.0262 C 0 0 2 0 0 0 1.5616 2.6912 0.0062 H 0 0 0 0 0 0 2.0503 0.9956 1.2434 C 0 0 0 0 0 0 1.2685 1.4145 2.3525 O 0 0 0 0 0 0 0.0655 1.3181 0.0506 O 0 0 0 0 0 0 -0.8293 4.9953 -6.0217 H 0 0 0 0 0 0 0.4133 4.2901 -7.0586 H 0 0 0 0 0 0 -0.7641 3.2545 -6.2623 H 0 0 0 0 0 0 3.9840 6.3128 -4.1864 H 0 0 0 0 0 0 2.7416 7.0339 -3.1662 H 0 0 0 0 0 0 3.9732 6.0079 -2.4612 H 0 0 0 0 0 0 3.1028 1.2693 -1.3872 H 0 0 0 0 0 0 1.9664 -0.0416 -1.3387 H 0 0 0 0 0 0 2.0482 -0.0949 1.1930 H 0 0 0 0 0 0 3.0859 1.3175 1.3665 H 0 0 0 0 0 0 1.6606 1.0795 3.1469 H 0 0 0 0 0 0 -0.1244 1.4053 0.9824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00352469 > 16_R_20_18_15_17 > -6.94508 > 0.000117045 > 1 > 16_R_20_18_15_17 > 16_R_20_18_15_17 > ZINC00352469-220 $$$$ ZINC00358858 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 2.9640 -3.8760 -1.8381 C 0 0 0 0 0 0 2.7806 -2.3504 -1.7884 C 0 0 0 0 0 0 1.4156 -1.9036 -2.3224 C 0 0 0 0 0 0 0.9821 -2.4410 -3.3380 O 0 0 0 0 0 0 0.8137 -0.9303 -1.6019 N 0 0 0 0 0 0 -0.3871 -0.2976 -1.7464 C 0 0 0 0 0 0 -1.5559 -0.5373 -2.9258 S 0 0 0 0 0 0 -0.4826 0.6267 -0.7483 N 0 0 0 0 0 0 -1.5828 1.4605 -0.4083 C 0 0 0 0 0 0 -1.3457 2.8411 -0.2307 C 0 0 0 0 0 0 -2.3967 3.6959 0.1581 C 0 0 0 0 0 0 -3.6812 3.1667 0.3829 C 0 0 0 0 0 0 -3.9243 1.7881 0.2334 C 0 0 0 0 0 0 -2.8719 0.9338 -0.1525 C 0 0 0 0 0 0 -4.9979 4.2688 0.8916 S 0 0 0 0 0 0 -4.9566 5.4935 0.0831 O 0 0 0 0 0 0 -6.2339 3.4917 1.0488 O 0 0 0 0 0 0 -4.5226 4.7088 2.4617 N 0 0 0 0 0 0 2.9127 -4.2472 -2.8630 H 0 0 0 0 0 0 3.9320 -4.1675 -1.4310 H 0 0 0 0 0 0 2.1911 -4.3876 -1.2632 H 0 0 0 0 0 0 3.5525 -1.8699 -2.3903 H 0 0 0 0 0 0 2.9189 -2.0056 -0.7635 H 0 0 0 0 0 0 1.3616 -0.6522 -0.8097 H 0 0 0 0 0 0 0.3557 0.8309 -0.2313 H 0 0 0 0 0 0 -0.3646 3.2583 -0.4059 H 0 0 0 0 0 0 -2.2334 4.7567 0.2839 H 0 0 0 0 0 0 -4.9135 1.3920 0.4117 H 0 0 0 0 0 0 -3.0642 -0.1244 -0.2626 H 0 0 0 0 0 0 -4.7300 3.9351 3.0886 H 0 0 0 0 0 0 -5.0547 5.5344 2.7278 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC00358858 > -13.6485 > 0.000140145 > 1 > ZINC00358858-221 $$$$ ZINC00367053 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.4855 -0.8167 -0.4282 C 0 0 0 0 0 0 2.2885 -0.0090 -0.1776 N 0 0 0 0 0 0 2.3987 1.4010 -0.1742 C 0 0 0 0 0 0 1.2871 2.1336 0.0602 C 0 0 0 0 0 0 -0.0203 1.5303 0.3157 C 0 0 0 0 0 0 -1.0056 2.2360 0.5496 O 0 0 0 0 0 0 -0.0286 0.1659 0.2805 N 0 0 0 0 0 0 1.0812 -0.6198 0.0440 C 0 0 0 0 0 0 0.9952 -1.8514 0.0337 O 0 0 0 0 0 0 -1.3042 -0.5378 0.5186 C 0 0 0 0 0 0 1.6578 3.4758 0.0029 N 0 0 0 0 0 0 2.9801 3.4402 -0.2625 C 0 0 0 0 0 0 3.5049 2.2191 -0.3824 N 0 0 0 0 0 0 0.8337 4.6609 0.1704 C 0 0 0 0 0 0 0.4950 4.9226 1.6478 C 0 0 0 0 0 0 -0.4950 6.0743 1.7878 C 0 0 0 0 0 0 -0.1888 7.1974 1.3911 O 0 0 0 0 0 0 -1.6815 5.8019 2.3457 N 0 0 0 0 0 0 -2.6248 6.8116 2.5170 N 0 0 0 0 0 0 3.6762 -1.4875 0.4106 H 0 0 0 0 0 0 3.3534 -1.4249 -1.3239 H 0 0 0 0 0 0 4.3797 -0.2100 -0.5720 H 0 0 0 0 0 0 -1.5433 -1.1870 -0.3255 H 0 0 0 0 0 0 -1.2283 -1.1656 1.4078 H 0 0 0 0 0 0 -2.1656 0.1156 0.6632 H 0 0 0 0 0 0 3.5766 4.3351 -0.3720 H 0 0 0 0 0 0 1.3598 5.5192 -0.2517 H 0 0 0 0 0 0 -0.0750 4.5384 -0.4212 H 0 0 0 0 0 0 0.0870 4.0289 2.1193 H 0 0 0 0 0 0 1.3998 5.1782 2.1998 H 0 0 0 0 0 0 -1.9160 4.8642 2.6421 H 0 0 0 0 0 0 -2.1240 7.7015 2.5174 H 0 0 0 0 0 0 -3.2475 6.8240 1.7112 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00367053 > -2.82238 > 7.97097e-05 > 1 > ZINC00367053-222 $$$$ ZINC00367053 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.6425 -0.7522 -0.3630 C 0 0 0 0 0 0 2.3735 -0.0400 -0.1656 N 0 0 0 0 0 0 2.3422 1.3709 -0.1262 C 0 0 0 0 0 0 1.1871 2.0337 0.0540 C 0 0 0 0 0 0 -0.0919 1.2791 0.2265 C 0 0 0 0 0 0 -1.1433 1.8908 0.4160 O 0 0 0 0 0 0 0.0304 -0.0788 0.1633 N 0 0 0 0 0 0 1.2144 -0.7562 -0.0253 C 0 0 0 0 0 0 1.2506 -1.9845 -0.0674 O 0 0 0 0 0 0 -1.1870 -0.9010 0.3146 C 0 0 0 0 0 0 1.4643 3.3784 0.0414 N 0 0 0 0 0 0 2.7940 3.5344 -0.1411 C 0 0 0 0 0 0 0.5495 4.5227 0.1807 C 0 0 0 0 0 0 0.1509 4.7823 1.6470 C 0 0 0 0 0 0 -0.4541 6.1746 1.8311 C 0 0 0 0 0 0 0.1440 7.1540 1.3893 O 0 0 0 0 0 0 -1.6195 6.2692 2.4838 N 0 0 0 0 0 0 -2.1947 7.5168 2.7105 N 0 0 0 0 0 0 3.8373 -1.4273 0.4732 H 0 0 0 0 0 0 3.6034 -1.3593 -1.2700 H 0 0 0 0 0 0 4.5017 -0.0890 -0.4515 H 0 0 0 0 0 0 -1.3255 -1.5452 -0.5558 H 0 0 0 0 0 0 -1.1044 -1.5465 1.1909 H 0 0 0 0 0 0 -2.1117 -0.3327 0.4289 H 0 0 0 0 0 0 3.3180 4.4800 -0.1948 H 0 0 0 0 0 0 1.0319 5.3991 -0.2586 H 0 0 0 0 0 0 -0.3385 4.3327 -0.4254 H 0 0 0 0 0 0 -0.5421 4.0177 1.9992 H 0 0 0 0 0 0 1.0284 4.7346 2.2921 H 0 0 0 0 0 0 -2.0937 5.4538 2.8465 H 0 0 0 0 0 0 -1.4592 8.2206 2.6286 H 0 0 0 0 0 0 -2.8780 7.7130 1.9809 H 0 0 0 0 0 0 3.3410 2.3036 -0.2462 N 0 3 0 0 0 0 4.3273 2.1170 -0.3920 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 25 1 0 0 0 12 33 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC00367053 > 38.4675 > 6.45326e-05 > 1 > ZINC00367053-223 $$$$ ZINC00368217 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -0.5498 3.1032 2.1254 C 0 0 0 0 0 0 -1.2053 3.4347 3.3291 C 0 0 0 0 0 0 -2.0826 2.5103 3.9321 C 0 0 0 0 0 0 -2.3085 1.2540 3.3333 C 0 0 0 0 0 0 -1.6549 0.9187 2.1296 C 0 0 0 0 0 0 -0.7713 1.8423 1.5369 C 0 0 0 0 0 0 0.0238 1.4372 -0.0153 S 0 0 0 0 0 0 0.0972 -0.0251 -0.1398 O 0 0 0 0 0 0 1.2455 2.2434 -0.1437 O 0 0 0 0 0 0 -1.1334 2.0204 -1.2866 C 0 0 0 0 0 0 -0.5552 1.7289 -2.6781 C 0 0 0 0 0 0 -1.4835 2.1884 -3.7986 C 0 0 0 0 0 0 -2.5682 2.7101 -3.5375 O 0 0 0 0 0 0 -1.0595 1.9969 -5.0539 N 0 0 0 0 0 0 -1.8434 2.4031 -6.1321 N 0 0 0 0 0 0 -2.8840 2.9184 5.4026 Cl 0 0 0 0 0 0 0.1258 3.8030 1.6543 H 0 0 0 0 0 0 -1.0364 4.3964 3.7917 H 0 0 0 0 0 0 -2.9824 0.5496 3.7991 H 0 0 0 0 0 0 -1.8192 -0.0416 1.6617 H 0 0 0 0 0 0 -2.0862 1.5138 -1.1420 H 0 0 0 0 0 0 -1.2928 3.0879 -1.1428 H 0 0 0 0 0 0 0.4089 2.2272 -2.7882 H 0 0 0 0 0 0 -0.3736 0.6586 -2.7849 H 0 0 0 0 0 0 -0.1592 1.5780 -5.2416 H 0 0 0 0 0 0 -2.4441 1.6312 -6.4166 H 0 0 0 0 0 0 -2.4580 3.1490 -5.8028 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 M END > ZINC00368217 > -37.4111 > 7.67807e-05 > 1 > ZINC00368217-224 $$$$ ZINC00371441 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.9439 3.1446 1.9088 C 0 0 0 0 0 0 -1.6846 3.5937 3.0222 C 0 0 0 0 0 0 -2.4613 2.6750 3.7581 C 0 0 0 0 0 0 -2.5133 1.3152 3.3884 C 0 0 0 0 0 0 -1.7731 0.8664 2.2741 C 0 0 0 0 0 0 -0.9880 1.7835 1.5450 C 0 0 0 0 0 0 -0.0483 1.2294 0.1248 S 0 0 0 0 0 0 -0.5227 -0.1065 -0.2573 O 0 0 0 0 0 0 1.3760 1.5024 0.3507 O 0 0 0 0 0 0 -0.5625 2.2840 -1.1037 N 0 0 0 0 0 0 -3.3829 3.2351 5.1883 S 0 0 0 0 0 0 -3.4566 4.7028 5.1675 O 0 0 0 0 0 0 -4.5935 2.4106 5.2985 O 0 0 0 0 0 0 -2.3660 2.7841 6.4967 N 0 0 2 0 0 0 -1.0889 3.4631 6.7281 C 0 0 0 0 0 0 0.0685 2.7438 6.0042 C 0 0 0 0 0 0 1.1145 2.4325 7.0775 C 0 0 0 0 0 0 0.3212 2.3517 8.3788 C 0 0 0 0 0 0 -0.7461 3.4340 8.2260 C 0 0 0 0 0 0 -0.3389 3.8295 1.3315 H 0 0 0 0 0 0 -1.6598 4.6328 3.3189 H 0 0 0 0 0 0 -3.1225 0.6292 3.9596 H 0 0 0 0 0 0 -1.8015 -0.1723 1.9764 H 0 0 0 0 0 0 -1.4877 1.9961 -1.4146 H 0 0 0 0 0 0 0.1043 2.2237 -1.8704 H 0 0 0 0 0 0 -2.3626 1.7790 6.6544 H 0 0 0 0 0 0 -1.1723 4.5009 6.3984 H 0 0 0 0 0 0 -0.2656 1.8103 5.5494 H 0 0 0 0 0 0 0.4913 3.3545 5.2051 H 0 0 0 0 0 0 1.8325 3.2518 7.1387 H 0 0 0 0 0 0 1.6734 1.5197 6.8679 H 0 0 0 0 0 0 0.9439 2.4982 9.2622 H 0 0 0 0 0 0 -0.1543 1.3736 8.4647 H 0 0 0 0 0 0 -0.3221 4.3972 8.5149 H 0 0 0 0 0 0 -1.6114 3.2647 8.8692 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00371441 > -16.1341 > 9.37724e-05 > 1 > 14_S_11_15_26 > 14_S_11_15_26 > ZINC00371441-225 $$$$ ZINC00374059 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 0.9923 -3.9306 1.5574 C 0 0 0 0 0 0 0.9406 -3.8390 0.1991 N 0 0 0 0 0 0 0.8035 -2.5819 -0.0707 N 0 0 0 0 0 0 0.7310 -1.9456 1.1204 N 0 0 1 0 0 0 0.8988 -2.7670 2.1785 N 0 0 0 0 0 0 0.6946 -0.4820 1.2407 C 0 0 0 0 0 0 2.1368 0.0758 1.1553 C 0 0 0 0 0 0 2.1231 1.6142 1.2777 C 0 0 2 0 0 0 3.1459 1.9887 1.2175 H 0 0 0 0 0 0 1.5108 2.0234 2.6321 C 0 0 0 0 0 0 0.0665 1.4912 2.7169 C 0 0 2 0 0 0 -0.3686 1.7766 3.6757 H 0 0 0 0 0 0 0.0753 -0.0463 2.5988 C 0 0 0 0 0 0 -0.7783 2.0906 1.5755 C 0 0 0 0 0 0 -0.1778 1.6972 0.2006 C 0 0 0 0 0 0 1.2880 2.2182 0.1296 C 0 0 0 0 0 0 -0.1545 0.1488 0.1012 C 0 0 0 0 0 0 -1.0788 2.2593 -0.9240 C 0 0 0 0 0 0 -2.2661 1.9389 -0.9736 O 0 0 0 0 0 0 -0.5388 3.0908 -1.8266 N 0 0 0 0 0 0 -1.3161 3.6303 -2.8496 N 0 0 0 0 0 0 1.1170 -4.8627 2.0890 H 0 0 0 0 0 0 2.7518 -0.3581 1.9454 H 0 0 0 0 0 0 2.6003 -0.2230 0.2138 H 0 0 0 0 0 0 2.1091 1.6270 3.4541 H 0 0 0 0 0 0 1.5219 3.1087 2.7428 H 0 0 0 0 0 0 -0.9385 -0.4385 2.6921 H 0 0 0 0 0 0 0.6403 -0.4659 3.4326 H 0 0 0 0 0 0 -0.8220 3.1765 1.6738 H 0 0 0 0 0 0 -1.8095 1.7409 1.6586 H 0 0 0 0 0 0 1.7461 1.9551 -0.8255 H 0 0 0 0 0 0 1.3128 3.3071 0.2007 H 0 0 0 0 0 0 -1.1697 -0.2513 0.1403 H 0 0 0 0 0 0 0.2414 -0.1404 -0.8737 H 0 0 0 0 0 0 0.4340 3.3525 -1.7653 H 0 0 0 0 0 0 -1.2924 3.0003 -3.6495 H 0 0 0 0 0 0 -2.2829 3.6470 -2.5213 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 4 5 1 0 0 0 4 6 1 0 0 0 6 13 1 0 0 0 6 17 1 0 0 0 6 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 8 16 1 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 11 13 1 0 0 0 11 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 1 0 0 0 15 17 1 0 0 0 15 18 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 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00374059 > 8_R_7_16_10_9 > 11_S_13_14_10_12 > 41.1924 > 0.000102969 > 1 > 4_R_3_5_6 > 8_R_7_16_10_9 > 11_S_13_14_10_12 > 4_R_3_5_6 > 8_R_7_16_10_9 > 11_S_13_14_10_12 > ZINC00374059-226 $$$$ ZINC00374060 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -0.0759 1.1527 0.2846 C 0 0 0 0 0 0 -1.0211 1.7757 -0.4734 N 0 0 0 0 0 0 -0.6021 2.9869 -0.6451 N 0 0 0 0 0 0 0.5567 3.0873 0.0449 N 0 0 1 0 0 0 0.9443 1.9263 0.6148 N 0 0 0 0 0 0 1.4090 4.2835 0.0134 C 0 0 0 0 0 0 2.3960 4.1818 -1.1739 C 0 0 0 0 0 0 3.2989 5.4316 -1.2194 C 0 0 2 0 0 0 3.9888 5.3472 -2.0601 H 0 0 0 0 0 0 4.1036 5.5415 0.0911 C 0 0 0 0 0 0 3.1259 5.6642 1.2771 C 0 0 2 0 0 0 3.6941 5.7378 2.2053 H 0 0 0 0 0 0 2.2232 4.4162 1.3302 C 0 0 0 0 0 0 2.2587 6.9276 1.1091 C 0 0 0 0 0 0 1.4428 6.8513 -0.2101 C 0 0 0 0 0 0 2.4332 6.6958 -1.3978 C 0 0 0 0 0 0 0.5598 5.5753 -0.1584 C 0 0 0 0 0 0 0.5094 8.0852 -0.3815 C 0 0 0 0 0 0 1.1994 9.4546 -0.4254 C 0 0 0 0 0 0 1.7902 9.8251 -1.4386 O 0 0 0 0 0 0 1.1058 10.2210 0.6694 N 0 0 0 0 0 0 1.7147 11.4727 0.7051 N 0 0 0 0 0 0 -0.1388 0.1171 0.5856 H 0 0 0 0 0 0 3.0052 3.2815 -1.0799 H 0 0 0 0 0 0 1.8474 4.0804 -2.1116 H 0 0 0 0 0 0 4.7458 4.6685 0.2163 H 0 0 0 0 0 0 4.7675 6.4067 0.0558 H 0 0 0 0 0 0 1.5489 4.4718 2.1858 H 0 0 0 0 0 0 2.8434 3.5328 1.4900 H 0 0 0 0 0 0 2.9063 7.8058 1.1139 H 0 0 0 0 0 0 1.5916 7.0357 1.9655 H 0 0 0 0 0 0 1.8901 6.6472 -2.3430 H 0 0 0 0 0 0 3.0895 7.5636 -1.4744 H 0 0 0 0 0 0 -0.0293 5.5149 -1.0751 H 0 0 0 0 0 0 -0.1613 5.6460 0.6574 H 0 0 0 0 0 0 -0.0537 7.9857 -1.3104 H 0 0 0 0 0 0 -0.2386 8.0951 0.4120 H 0 0 0 0 0 0 0.6213 9.8956 1.4933 H 0 0 0 0 0 0 2.4924 11.4521 0.0436 H 0 0 0 0 0 0 1.0576 12.1693 0.3583 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 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 13 1 0 0 0 6 17 1 0 0 0 6 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 8 16 1 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 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 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 16 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 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00374060 > 8_R_7_16_10_9 > 11_S_13_14_10_12 > 40.9673 > 0.000126166 > 1 > 4_R_3_5_6 > 8_R_7_16_10_9 > 11_S_13_14_10_12 > 4_R_3_5_6 > 8_R_7_16_10_9 > 11_S_13_14_10_12 > ZINC00374060-227 $$$$ ZINC00376787 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -2.5771 3.3684 -0.7434 C 0 0 0 0 0 0 -1.6772 2.4225 0.0596 C 0 0 1 0 0 0 -2.2682 1.8583 0.7827 H 0 0 0 0 0 0 -0.8511 1.4638 -0.8059 C 0 0 0 0 0 0 0.4140 1.2335 0.0168 C 0 0 2 0 0 0 0.2392 0.4283 0.7325 H 0 0 0 0 0 0 0.4950 2.5386 0.8015 C 0 0 0 0 0 0 1.5183 2.9503 1.3507 O 0 0 0 0 0 0 -0.6871 3.1491 0.7667 O 0 0 0 0 0 0 1.6777 0.9439 -0.8208 C 0 0 0 0 0 0 2.7534 0.2876 0.0395 C 0 0 0 0 0 0 2.7191 -0.9203 0.2583 O 0 0 0 0 0 0 3.6860 1.0962 0.5489 N 0 0 0 0 0 0 4.5152 0.6500 1.5866 N 0 0 0 0 0 0 4.6911 1.2648 2.7747 C 0 0 0 0 0 0 5.8029 0.7938 3.8939 S 0 0 0 0 0 0 3.8652 2.3083 2.9723 N 0 0 0 0 0 0 -1.9990 3.9710 -1.4446 H 0 0 0 0 0 0 -3.3220 2.8117 -1.3123 H 0 0 0 0 0 0 -3.1089 4.0515 -0.0805 H 0 0 0 0 0 0 -0.6005 1.9273 -1.7618 H 0 0 0 0 0 0 -1.3878 0.5378 -1.0143 H 0 0 0 0 0 0 1.4359 0.2529 -1.6289 H 0 0 0 0 0 0 2.0624 1.8490 -1.2933 H 0 0 0 0 0 0 3.7234 2.0993 0.4427 H 0 0 0 0 0 0 4.9710 -0.2253 1.3565 H 0 0 0 0 0 0 3.0848 2.4987 2.3506 H 0 0 0 0 0 0 3.9478 2.8019 3.8483 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC00376787 > 2_S_9_4_1_3 > 5_S_7_10_4_6 > -65.0325 > 0.000102298 > 1 > 2_S_9_4_1_3 > 5_S_7_10_4_6 > 2_S_9_4_1_3 > 5_S_7_10_4_6 > ZINC00376787-228 $$$$ ZINC00376788 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -1.9432 0.0689 3.4644 C 0 0 0 0 0 0 -0.5810 -0.2616 2.8364 C 0 0 2 0 0 0 -0.0019 -0.8840 3.5195 H 0 0 0 0 0 0 0.2230 0.9781 2.4238 C 0 0 0 0 0 0 -0.1795 1.2228 0.9707 C 0 0 2 0 0 0 -1.0786 1.8407 0.9446 H 0 0 0 0 0 0 -0.5748 -0.1823 0.5311 C 0 0 0 0 0 0 -0.6687 -0.5353 -0.6456 O 0 0 0 0 0 0 -0.7715 -0.9432 1.6065 O 0 0 0 0 0 0 0.9273 1.8486 0.0958 C 0 0 0 0 0 0 0.3274 2.4810 -1.1565 C 0 0 0 0 0 0 -0.1558 3.6089 -1.1094 O 0 0 0 0 0 0 0.3338 1.7346 -2.2637 N 0 0 0 0 0 0 -0.4611 2.0940 -3.3603 N 0 0 0 0 0 0 -1.3630 1.3001 -3.9742 C 0 0 0 0 0 0 -2.1508 1.7103 -5.3603 S 0 0 0 0 0 0 -1.5708 0.1290 -3.3453 N 0 0 0 0 0 0 -2.5547 0.6857 2.8051 H 0 0 0 0 0 0 -2.5022 -0.8428 3.6774 H 0 0 0 0 0 0 -1.8202 0.6067 4.4048 H 0 0 0 0 0 0 1.2900 0.7588 2.4881 H 0 0 0 0 0 0 0.0254 1.8385 3.0642 H 0 0 0 0 0 0 1.6909 1.1163 -0.1711 H 0 0 0 0 0 0 1.4365 2.6372 0.6507 H 0 0 0 0 0 0 0.6682 0.7850 -2.3370 H 0 0 0 0 0 0 -0.3022 3.0539 -3.6438 H 0 0 0 0 0 0 -1.2000 -0.0540 -2.4174 H 0 0 0 0 0 0 -2.2412 -0.5025 -3.7570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC00376788 > 2_R_9_4_1_3 > 5_S_7_10_4_6 > -64.7967 > 6.96499e-05 > 1 > 2_R_9_4_1_3 > 5_S_7_10_4_6 > 2_R_9_4_1_3 > 5_S_7_10_4_6 > ZINC00376788-229 $$$$ ZINC00376790 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -1.3335 0.7160 -2.1306 C 0 0 0 0 0 0 -1.5446 1.3637 -0.7576 C 0 0 2 0 0 0 -1.9365 2.3756 -0.8710 H 0 0 0 0 0 0 -0.2895 1.3819 0.1226 C 0 0 0 0 0 0 -0.8431 1.3042 1.5430 C 0 0 1 0 0 0 -1.0942 2.3081 1.8896 H 0 0 0 0 0 0 -2.1514 0.5569 1.3072 C 0 0 0 0 0 0 -2.7830 -0.0232 2.1920 O 0 0 0 0 0 0 -2.4668 0.6152 0.0155 O 0 0 0 0 0 0 0.0880 0.6030 2.5549 C 0 0 0 0 0 0 -0.3038 0.9639 3.9847 C 0 0 0 0 0 0 0.0799 2.0182 4.4839 O 0 0 0 0 0 0 -1.0943 0.0980 4.6236 N 0 0 0 0 0 0 -1.7534 0.4805 5.7995 N 0 0 0 0 0 0 -3.0814 0.3947 6.0224 C 0 0 0 0 0 0 -3.7871 0.6976 7.4786 S 0 0 0 0 0 0 -3.7912 0.0399 4.9359 N 0 0 0 0 0 0 -0.9799 -0.3112 -2.0380 H 0 0 0 0 0 0 -2.2658 0.6951 -2.6956 H 0 0 0 0 0 0 -0.6026 1.2722 -2.7179 H 0 0 0 0 0 0 0.3391 0.5143 -0.0856 H 0 0 0 0 0 0 0.3113 2.2767 -0.0429 H 0 0 0 0 0 0 0.0877 -0.4795 2.4176 H 0 0 0 0 0 0 1.1160 0.9330 2.4023 H 0 0 0 0 0 0 -1.4788 -0.7513 4.2364 H 0 0 0 0 0 0 -1.1123 0.8628 6.4849 H 0 0 0 0 0 0 -3.3725 0.0037 4.0111 H 0 0 0 0 0 0 -4.7917 -0.0330 5.0428 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC00376790 > 2_R_9_4_1_3 > 5_R_7_10_4_6 > -65.0325 > 8.27844e-05 > 1 > 2_R_9_4_1_3 > 5_R_7_10_4_6 > 2_R_9_4_1_3 > 5_R_7_10_4_6 > ZINC00376790-230 $$$$ ZINC00378595 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.1242 0.7282 -0.1822 C 0 0 0 0 0 0 -0.7777 1.7560 1.1665 S 0 0 0 0 0 0 0.0028 1.4565 2.3737 O 0 0 0 0 0 0 -0.8821 3.1314 0.6617 O 0 0 0 0 0 0 -2.4392 1.1365 1.4088 C 0 0 0 0 0 0 -2.6703 0.0557 2.2816 C 0 0 0 0 0 0 -3.9806 -0.4481 2.4404 C 0 0 0 0 0 0 -5.0705 0.1112 1.7357 C 0 0 0 0 0 0 -4.8029 1.2040 0.8559 C 0 0 0 0 0 0 -3.5004 1.7140 0.6890 C 0 0 0 0 0 0 -6.3029 1.7331 0.1007 S 0 0 0 0 0 0 -7.1443 0.4529 0.9806 C 0 0 0 0 0 0 -6.3993 -0.2910 1.8087 N 0 0 0 0 0 0 -8.5133 0.3123 0.8184 N 0 0 0 0 0 0 -9.2476 -1.2100 0.5176 S 0 0 0 0 0 0 -10.6157 -0.8902 0.0931 O 0 0 0 0 0 0 -8.3331 -1.9489 -0.3619 O 0 0 0 0 0 0 -9.3094 -2.0054 2.1530 C 0 0 0 0 0 0 -0.1244 -0.3119 0.1349 H 0 0 0 0 0 0 0.8922 1.0534 -0.3933 H 0 0 0 0 0 0 -0.7489 0.8608 -1.0622 H 0 0 0 0 0 0 -1.8420 -0.3742 2.8286 H 0 0 0 0 0 0 -4.1654 -1.2726 3.1124 H 0 0 0 0 0 0 -3.3052 2.5486 0.0298 H 0 0 0 0 0 0 -8.9284 1.0212 0.2353 H 0 0 0 0 0 0 -9.8772 -1.3765 2.8340 H 0 0 0 0 0 0 -9.7946 -2.9729 2.0449 H 0 0 0 0 0 0 -8.2932 -2.1402 2.5180 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC00378595 > -80.605 > 0.000102929 > 1 > ZINC00378595-231 $$$$ ZINC00382965 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -3.8855 5.1107 0.0890 C 0 0 0 0 0 0 -2.5530 5.0264 0.0370 N 0 0 0 0 0 0 -2.3491 3.6541 0.0166 C 0 0 0 0 0 0 -3.5331 2.9845 0.0483 C 0 0 0 0 0 0 -4.5479 3.9344 0.0852 N 0 0 0 0 0 0 -5.9896 3.7356 0.1000 C 0 0 0 0 0 0 -6.5692 3.5263 1.5148 C 0 0 1 0 0 0 -6.4130 4.4350 2.0986 H 0 0 0 0 0 0 -8.0759 3.2193 1.4723 C 0 0 0 0 0 0 -8.7701 3.1744 3.1145 Cl 0 0 0 0 0 0 -5.8989 2.4725 2.1809 O 0 0 0 0 0 0 -3.6034 1.5220 0.0542 C 0 0 0 0 0 0 -4.6644 0.8970 0.1097 O 0 0 0 0 0 0 -2.3849 0.9412 0.0105 N 0 0 0 0 0 0 -2.3733 -0.0631 0.0217 H 0 0 0 0 0 0 -1.1778 1.6771 -0.0274 C 0 0 0 0 0 0 -1.1196 2.9793 -0.0291 N 0 0 0 0 0 0 -0.0554 0.8814 -0.0647 N 0 0 0 0 0 0 -4.3944 6.0633 0.1173 H 0 0 0 0 0 0 -6.4566 4.6052 -0.3644 H 0 0 0 0 0 0 -6.2278 2.8892 -0.5450 H 0 0 0 0 0 0 -8.6172 3.9871 0.9191 H 0 0 0 0 0 0 -8.2806 2.2591 0.9976 H 0 0 0 0 0 0 -5.7152 1.7728 1.5604 H 0 0 0 0 0 0 -0.0312 -0.1247 -0.0462 H 0 0 0 0 0 0 0.8634 1.3005 -0.0842 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 17 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 11 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 23 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 M END > ZINC00382965 > 7_S_11_9_6_8 > -26.5533 > 0.000114914 > 1 > 7_S_11_9_6_8 > 7_S_11_9_6_8 > ZINC00382965-232 $$$$ ZINC00382965 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -3.9084 5.1725 0.1763 C 0 0 0 0 0 0 -2.3474 3.6117 0.0594 C 0 0 0 0 0 0 -3.5527 3.0148 -0.0868 C 0 0 0 0 0 0 -4.5208 3.9823 -0.0062 N 0 0 0 0 0 0 -5.9846 3.8134 -0.0194 C 0 0 0 0 0 0 -6.5785 3.6495 1.3993 C 0 0 1 0 0 0 -6.7095 4.6370 1.8452 H 0 0 0 0 0 0 -7.9308 2.9231 1.3952 C 0 0 0 0 0 0 -8.5506 2.7894 3.0620 Cl 0 0 0 0 0 0 -5.6873 2.9305 2.2344 O 0 0 0 0 0 0 -3.6279 1.5269 -0.2424 C 0 0 0 0 0 0 -4.6788 0.9157 -0.4151 O 0 0 0 0 0 0 -2.4207 0.9268 -0.1955 N 0 0 0 0 0 0 -2.4390 -0.0749 -0.2879 H 0 0 0 0 0 0 -1.2060 1.6257 -0.0405 C 0 0 0 0 0 0 -1.1274 2.9226 0.0772 N 0 0 0 0 0 0 -0.0975 0.8086 -0.0309 N 0 0 0 0 0 0 -4.3966 6.1270 0.3009 H 0 0 0 0 0 0 -6.4373 4.6631 -0.5333 H 0 0 0 0 0 0 -6.2118 2.9393 -0.6308 H 0 0 0 0 0 0 -8.6750 3.4615 0.8065 H 0 0 0 0 0 0 -7.8473 1.9142 0.9866 H 0 0 0 0 0 0 -6.1589 2.7111 3.0303 H 0 0 0 0 0 0 -0.0831 -0.1987 -0.1060 H 0 0 0 0 0 0 0.8367 1.1838 0.0756 H 0 0 0 0 0 0 -2.5762 4.9502 0.2138 N 0 3 0 0 0 0 -1.8625 5.6543 0.3623 H 0 0 0 0 0 0 1 4 1 0 0 0 1 18 1 0 0 0 1 26 2 0 0 0 2 16 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 26 27 1 0 0 0 M CHG 1 26 1 M END > ZINC00382965 > 6_S_10_8_5_7 > 6.57343 > 0.000110148 > 1 > 6_S_10_8_5_7 > 6_S_10_8_5_7 > ZINC00382965-233 $$$$ ZINC00382965 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -3.9471 5.2216 0.0522 C 0 0 0 0 0 0 -2.3929 3.6665 0.0117 C 0 0 0 0 0 0 -3.5759 3.0481 -0.0364 C 0 0 0 0 0 0 -4.5521 4.0137 -0.0130 N 0 0 0 0 0 0 -6.0167 3.8343 0.0098 C 0 0 0 0 0 0 -6.5697 3.6475 1.4408 C 0 0 1 0 0 0 -6.5806 4.6174 1.9406 H 0 0 0 0 0 0 -7.9946 3.0686 1.4549 C 0 0 0 0 0 0 -8.6191 2.9815 3.1216 Cl 0 0 0 0 0 0 -5.6969 2.8119 2.1806 O 0 0 0 0 0 0 -3.6299 1.5537 -0.0354 C 0 0 0 0 0 0 -4.7230 0.9918 -0.0149 O 0 0 0 0 0 0 -2.3964 0.8900 -0.0493 N 0 0 0 0 0 0 -0.2907 3.3090 0.0635 H 0 0 0 0 0 0 -1.2351 1.4835 -0.0169 C 0 0 0 0 0 0 -1.2029 2.8815 0.0205 N 0 0 0 0 0 0 -0.0324 0.8234 -0.0215 N 0 0 0 0 0 0 -4.4494 6.1766 0.1090 H 0 0 0 0 0 0 -6.4892 4.6900 -0.4759 H 0 0 0 0 0 0 -6.2553 2.9677 -0.6096 H 0 0 0 0 0 0 -8.6828 3.6957 0.8866 H 0 0 0 0 0 0 -8.0360 2.0644 1.0301 H 0 0 0 0 0 0 -5.8095 1.9157 1.8808 H 0 0 0 0 0 0 -0.0064 -0.1890 -0.0424 H 0 0 0 0 0 0 0.8939 1.2203 0.0133 H 0 0 0 0 0 0 -2.6089 5.0177 0.0625 N 0 3 0 0 0 0 -1.9100 5.7489 0.1258 H 0 0 0 0 0 0 1 4 1 0 0 0 1 18 1 0 0 0 1 26 2 0 0 0 2 26 1 0 0 0 2 3 2 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 10 23 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 26 27 1 0 0 0 M CHG 1 26 1 M END > ZINC00382965 > 6_S_10_8_5_7 > -10.5786 > 8.70917e-05 > 1 > 6_S_10_8_5_7 > 6_S_10_8_5_7 > ZINC00382965-234 $$$$ ZINC00386171 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -2.2121 5.1726 -4.8181 C 0 0 0 0 0 0 -1.8844 4.2209 -3.6788 C 0 0 0 0 0 0 -1.3441 4.7586 -2.4880 C 0 0 0 0 0 0 -1.0328 3.9175 -1.4018 C 0 0 0 0 0 0 -1.2711 2.5349 -1.5024 C 0 0 0 0 0 0 -1.8061 1.9819 -2.6769 C 0 0 0 0 0 0 -2.1150 2.8195 -3.7659 C 0 0 0 0 0 0 -2.7660 2.0249 -5.2483 S 0 0 0 0 0 0 -3.0282 0.6082 -4.9588 O 0 0 0 0 0 0 -3.8048 2.8792 -5.8378 O 0 0 0 0 0 0 -1.4271 2.0710 -6.3187 N 0 0 2 0 0 0 -0.2654 1.2244 -6.0488 C 0 0 0 0 0 0 -0.8476 1.4532 -0.1438 S 0 0 0 0 0 0 -2.0776 0.8557 0.3887 O 0 0 0 0 0 0 0.1034 2.1504 0.7333 O 0 0 0 0 0 0 0.0176 0.1897 -0.9110 N 0 0 1 0 0 0 1.3950 0.4523 -1.3280 C 0 0 0 0 0 0 -3.2928 5.2761 -4.9249 H 0 0 0 0 0 0 -1.8026 6.1669 -4.6376 H 0 0 0 0 0 0 -1.8056 4.8187 -5.7644 H 0 0 0 0 0 0 -1.1667 5.8212 -2.3978 H 0 0 0 0 0 0 -0.6161 4.3235 -0.4904 H 0 0 0 0 0 0 -1.9742 0.9162 -2.7345 H 0 0 0 0 0 0 -1.2148 3.0225 -6.6092 H 0 0 0 0 0 0 0.4514 1.2962 -6.8668 H 0 0 0 0 0 0 0.2233 1.5271 -5.1225 H 0 0 0 0 0 0 -0.5758 0.1824 -5.9537 H 0 0 0 0 0 0 -0.0607 -0.6459 -0.3322 H 0 0 0 0 0 0 1.8018 -0.4124 -1.8526 H 0 0 0 0 0 0 1.4345 1.3162 -1.9921 H 0 0 0 0 0 0 2.0193 0.6576 -0.4568 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC00386171 > -31.9837 > 0.000117934 > 1 > 11_S_8_12_24 > 16_R_13_17_28 > 11_S_8_12_24 > 16_R_13_17_28 > ZINC00386171-235 $$$$ ZINC00389121 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -3.2187 -1.5708 -0.0305 C 0 0 0 0 0 0 -2.4629 -2.6676 -0.0480 N 0 0 0 0 0 0 -2.9806 0.5225 0.0050 H 0 0 0 0 0 0 -1.1770 -2.1429 -0.0375 C 0 0 0 0 0 0 -1.2194 -0.7267 -0.0144 C 0 0 0 0 0 0 -2.5646 -0.3971 -0.0106 N 0 0 0 0 0 0 -0.0010 -0.0511 -0.0017 C 0 0 0 0 0 0 1.1476 -0.7415 -0.0128 N 0 0 0 0 0 0 1.0527 -2.0740 -0.0337 C 0 0 0 0 0 0 -0.0432 -2.8401 -0.0477 N 0 0 0 0 0 0 0.0920 1.7131 0.0247 S 0 0 0 0 0 0 1.8590 2.1280 0.1256 C 0 0 0 0 0 0 2.0783 3.6501 0.1489 C 0 0 0 0 0 0 3.5563 4.0430 0.1907 C 0 0 0 0 0 0 4.4123 3.2488 0.5784 O 0 0 0 0 0 0 3.8615 5.2844 -0.2095 N 0 0 0 0 0 0 5.1856 5.7161 -0.2141 N 0 0 0 0 0 0 -4.2992 -1.6315 -0.0324 H 0 0 0 0 0 0 1.9924 -2.6072 -0.0414 H 0 0 0 0 0 0 2.2746 1.6663 1.0227 H 0 0 0 0 0 0 2.3744 1.6814 -0.7260 H 0 0 0 0 0 0 1.6173 4.0948 -0.7333 H 0 0 0 0 0 0 1.5847 4.0804 1.0203 H 0 0 0 0 0 0 3.1460 5.9194 -0.5333 H 0 0 0 0 0 0 5.4108 6.0997 0.7021 H 0 0 0 0 0 0 5.7755 4.8916 -0.3366 H 0 0 0 0 0 0 1 18 1 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 4 1 0 0 0 3 6 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 M END > ZINC00389121 > -76.1774 > 9.10795e-05 > 1 > ZINC00389121-236 $$$$ ZINC00390584 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -6.2591 -8.5833 0.1515 C 0 0 0 0 0 0 -4.8515 -8.7399 0.0599 O 0 0 0 0 0 0 -4.0616 -7.6093 0.0309 C 0 0 0 0 0 0 -4.5791 -6.2910 0.0732 C 0 0 0 0 0 0 -3.7146 -5.1813 0.0393 C 0 0 0 0 0 0 -2.3188 -5.3682 -0.0374 C 0 0 0 0 0 0 -1.8020 -6.6798 -0.0789 C 0 0 0 0 0 0 -2.6631 -7.8047 -0.0453 C 0 0 0 0 0 0 -2.2146 -9.1090 -0.0837 O 0 0 0 0 0 0 -0.8155 -9.3445 -0.1385 C 0 0 0 0 0 0 -1.4068 -4.2258 -0.0756 C 0 0 0 0 0 0 -0.0711 -4.2345 -0.1309 N 0 0 0 0 0 0 0.3215 -2.9155 -0.1517 N 0 0 0 0 0 0 -0.8067 -2.2047 -0.0863 C 0 0 0 0 0 0 -1.9290 -2.9675 -0.0743 O 0 0 0 0 0 0 -0.9358 -0.7919 -0.1577 N 0 0 0 0 0 0 -0.0933 0.1748 0.2914 C 0 0 0 0 0 0 1.2697 0.0378 1.2228 S 0 0 0 0 0 0 -0.5095 1.4006 -0.0738 N 0 0 0 0 0 0 -6.6573 -8.0450 -0.7096 H 0 0 0 0 0 0 -6.7283 -9.5669 0.1701 H 0 0 0 0 0 0 -6.5442 -8.0654 1.0681 H 0 0 0 0 0 0 -5.6398 -6.1038 0.1324 H 0 0 0 0 0 0 -4.1318 -4.1856 0.0741 H 0 0 0 0 0 0 -0.7308 -6.7996 -0.1371 H 0 0 0 0 0 0 -0.3751 -8.9245 -1.0437 H 0 0 0 0 0 0 -0.3071 -8.9360 0.7359 H 0 0 0 0 0 0 -0.6331 -10.4189 -0.1524 H 0 0 0 0 0 0 -1.8098 -0.4970 -0.5527 H 0 0 0 0 0 0 0.0658 2.1741 0.2334 H 0 0 0 0 0 0 -1.3102 1.5600 -0.6613 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00390584 > 0.269808 > 9.52516e-05 > 1 > ZINC00390584-237 $$$$ ZINC00402774 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.3586 -1.6301 4.4208 C 0 0 0 0 0 0 -0.1968 -2.6071 5.3404 C 0 0 0 0 0 0 0.1720 -3.9126 4.8362 C 0 0 0 0 0 0 0.3257 -4.1199 3.5481 N 0 0 0 0 0 0 0.1515 -3.1437 2.6053 C 0 0 0 0 0 0 0.2716 -3.4034 1.4126 O 0 0 0 0 0 0 -0.1687 -1.8441 3.0634 N 0 0 0 0 0 0 -0.4304 -0.7164 2.0892 C 0 0 1 0 0 0 -0.7061 0.1560 2.6834 H 0 0 0 0 0 0 0.7370 -0.3936 1.1525 C 0 0 0 0 0 0 0.0040 0.1927 -0.0375 C 0 0 1 0 0 0 0.5261 -0.0099 -0.9740 H 0 0 0 0 0 0 -1.3871 -0.4787 0.0040 C 0 0 2 0 0 0 -2.1753 0.2583 -0.1614 H 0 0 0 0 0 0 -1.5208 -1.0592 1.3014 O 0 0 0 0 0 0 -1.5292 -1.6313 -1.0028 C 0 0 0 0 0 0 -2.8653 -2.0858 -0.9795 O 0 0 0 0 0 0 -0.1105 1.5980 0.1204 O 0 0 0 0 0 0 0.3635 -4.9530 5.6581 N 0 0 0 0 0 0 -0.4216 -2.3087 7.0278 Cl 0 0 0 0 0 0 -0.6438 -0.6511 4.7757 H 0 0 0 0 0 0 1.2700 -1.2914 0.8483 H 0 0 0 0 0 0 1.4480 0.2809 1.6293 H 0 0 0 0 0 0 -1.2990 -1.2898 -2.0124 H 0 0 0 0 0 0 -0.8480 -2.4512 -0.7712 H 0 0 0 0 0 0 -3.0404 -2.3574 -0.0878 H 0 0 0 0 0 0 0.6935 2.0086 -0.1641 H 0 0 0 0 0 0 0.6046 -5.8428 5.2491 H 0 0 0 0 0 0 0.2421 -4.8467 6.6536 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00402774 > 8_R_15_7_10_9 > 11_S_18_13_10_12 > 13_R_15_11_16_14 > 1.69664 > 8.11518e-05 > 1 > 8_R_15_7_10_9 > 11_S_18_13_10_12 > 13_R_15_11_16_14 > 8_R_15_7_10_9 > 11_S_18_13_10_12 > 13_R_15_11_16_14 > ZINC00402774-238 $$$$ ZINC00402818 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 4.6336 1.8829 -4.6059 C 0 0 0 0 0 0 3.6613 1.5927 -3.7420 N 0 0 0 0 0 0 3.7804 2.3258 -2.6022 C 0 0 0 0 0 0 4.7807 3.2903 -2.3179 C 0 0 0 0 0 0 5.7363 3.4843 -3.3405 C 0 0 0 0 0 0 5.6276 2.7593 -4.4753 N 0 0 0 0 0 0 7.0196 4.6240 -3.1578 Cl 0 0 0 0 0 0 4.5941 3.8470 -1.0598 N 0 0 0 0 0 0 3.5069 3.1955 -0.6425 C 0 0 0 0 0 0 2.9585 2.3022 -1.4911 N 0 0 0 0 0 0 1.7628 1.4364 -1.2916 C 0 0 2 0 0 0 2.0942 0.4128 -1.4850 H 0 0 0 0 0 0 0.5971 1.8821 -2.1591 C 0 0 0 0 0 0 -0.5824 1.3123 -1.3828 C 0 0 2 0 0 0 -1.4275 2.0020 -1.4049 H 0 0 0 0 0 0 -0.0326 1.1041 0.0529 C 0 0 1 0 0 0 -0.0073 0.0395 0.2956 H 0 0 0 0 0 0 1.3038 1.6038 0.0038 O 0 0 0 0 0 0 -0.8108 1.8830 1.1282 C 0 0 0 0 0 0 -0.4668 1.4216 2.4215 O 0 0 0 0 0 0 -0.9755 0.0783 -1.9554 O 0 0 0 0 0 0 4.6102 1.3382 -5.5391 H 0 0 0 0 0 0 3.0800 3.3787 0.3347 H 0 0 0 0 0 0 0.5551 2.9723 -2.1668 H 0 0 0 0 0 0 0.7001 1.5182 -3.1825 H 0 0 0 0 0 0 -0.6239 2.9541 1.0431 H 0 0 0 0 0 0 -1.8820 1.7269 0.9943 H 0 0 0 0 0 0 -0.9195 1.9414 3.0678 H 0 0 0 0 0 0 -1.3071 0.2296 -2.8281 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 M END > ZINC00402818 > 11_S_18_10_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > 5.35864 > 0.000121617 > 1 > 11_S_18_10_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > 11_S_18_10_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > ZINC00402818-239 $$$$ ZINC00405444 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.0381 1.2822 -0.1747 C 0 0 0 0 0 0 -0.0218 -0.1191 -0.0297 C 0 0 0 0 0 0 1.2097 -0.7999 0.0213 C 0 0 0 0 0 0 2.4245 -0.0916 -0.0529 C 0 0 0 0 0 0 2.4066 1.3096 -0.1979 C 0 0 0 0 0 0 1.1757 1.9947 -0.2614 C 0 0 0 0 0 0 1.1594 3.3239 -0.4051 N 0 0 0 0 0 0 1.2312 -2.5844 0.1679 S 0 0 0 0 0 0 2.5210 -2.9876 0.7460 O 0 0 0 0 0 0 -0.0380 -3.0163 0.7703 O 0 0 0 0 0 0 1.2212 -3.1021 -1.4938 N 0 0 0 0 0 0 -0.0401 -3.1645 -2.2597 C 0 0 0 0 0 0 -0.2037 -1.9816 -3.2279 C 0 0 0 0 0 0 1.1801 -1.9198 -4.4102 S 0 0 0 0 0 0 1.1588 -0.6228 -5.0978 O 0 0 0 0 0 0 1.1871 -3.1756 -5.1721 O 0 0 0 0 0 0 2.5871 -1.9499 -3.2545 C 0 0 0 0 0 0 2.4688 -3.1360 -2.2836 C 0 0 0 0 0 0 -0.9857 1.8000 -0.2160 H 0 0 0 0 0 0 -0.9446 -0.6762 0.0427 H 0 0 0 0 0 0 3.3608 -0.6278 0.0018 H 0 0 0 0 0 0 3.3414 1.8486 -0.2571 H 0 0 0 0 0 0 0.2984 3.8501 -0.3518 H 0 0 0 0 0 0 2.0093 3.8693 -0.3681 H 0 0 0 0 0 0 -0.0549 -4.0986 -2.8240 H 0 0 0 0 0 0 -0.8886 -3.2136 -1.5770 H 0 0 0 0 0 0 -0.2475 -1.0237 -2.7160 H 0 0 0 0 0 0 -1.1141 -2.0806 -3.8176 H 0 0 0 0 0 0 2.6189 -0.9912 -2.7432 H 0 0 0 0 0 0 3.4881 -2.0283 -3.8614 H 0 0 0 0 0 0 3.3311 -3.1656 -1.6171 H 0 0 0 0 0 0 2.4941 -4.0696 -2.8482 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC00405444 > -46.0923 > 0.000136688 > 1 > ZINC00405444-240 $$$$ ZINC00415935 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.4591 -3.6000 -0.2164 C 0 0 0 0 0 0 -1.6282 -2.8104 -0.2093 C 0 0 0 0 0 0 -1.9036 -1.9576 -1.2981 C 0 0 0 0 0 0 -1.0383 -1.9121 -2.4111 C 0 0 0 0 0 0 0.1309 -2.7013 -2.4193 C 0 0 0 0 0 0 0.4177 -3.5335 -1.3186 C 0 0 0 0 0 0 1.9025 -4.5340 -1.3454 S 0 0 0 0 0 0 3.0745 -3.6584 -1.4644 O 0 0 0 0 0 0 1.8049 -5.5456 -0.2857 O 0 0 0 0 0 0 1.7656 -5.3740 -2.8156 N 0 0 0 0 0 0 -3.3892 -0.9538 -1.2793 S 0 0 0 0 0 0 -4.4041 -1.6620 -0.4856 O 0 0 0 0 0 0 -3.6745 -0.5290 -2.6576 O 0 0 0 0 0 0 -2.9306 0.4624 -0.3864 N 0 0 0 0 0 0 -2.3474 1.6350 -1.0572 C 0 0 0 0 0 0 -0.8460 1.4878 -1.3620 C 0 0 0 0 0 0 0.0443 0.9480 -0.2251 C 0 0 0 0 0 0 -0.4393 1.2516 1.2031 C 0 0 0 0 0 0 -1.5186 0.2661 1.6866 C 0 0 0 0 0 0 -2.9204 0.4782 1.0869 C 0 0 0 0 0 0 -0.2307 -4.2526 0.6143 H 0 0 0 0 0 0 -2.3156 -2.8471 0.6238 H 0 0 0 0 0 0 -1.2761 -1.2705 -3.2474 H 0 0 0 0 0 0 0.8122 -2.6754 -3.2579 H 0 0 0 0 0 0 2.6782 -5.7635 -3.0422 H 0 0 0 0 0 0 1.0800 -6.1176 -2.7033 H 0 0 0 0 0 0 -2.5135 2.5206 -0.4430 H 0 0 0 0 0 0 -2.8928 1.8232 -1.9833 H 0 0 0 0 0 0 -0.4774 2.4732 -1.6505 H 0 0 0 0 0 0 -0.7086 0.8697 -2.2483 H 0 0 0 0 0 0 0.1663 -0.1292 -0.3372 H 0 0 0 0 0 0 1.0462 1.3586 -0.3572 H 0 0 0 0 0 0 0.4167 1.1584 1.8727 H 0 0 0 0 0 0 -0.7761 2.2846 1.2963 H 0 0 0 0 0 0 -1.6067 0.3607 2.7698 H 0 0 0 0 0 0 -1.1850 -0.7563 1.5192 H 0 0 0 0 0 0 -3.3333 1.4260 1.4339 H 0 0 0 0 0 0 -3.5995 -0.2880 1.4632 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 11 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 2 0 0 0 7 9 2 0 0 0 7 10 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 20 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 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 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 > ZINC00415935 > -16.2341 > 0.000124545 > 1 > ZINC00415935-241 $$$$ ZINC00420809 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.5187 -0.7194 -0.2911 C 0 0 0 0 0 0 -3.7455 -1.3912 -0.1130 C 0 0 0 0 0 0 -4.9434 -0.6538 -0.0465 C 0 0 0 0 0 0 -4.9237 0.7506 -0.1387 C 0 0 0 0 0 0 -3.6966 1.4202 -0.3192 C 0 0 0 0 0 0 -2.4857 0.6935 -0.3859 C 0 0 0 0 0 0 -1.1922 1.4281 -0.5982 C 0 0 0 0 0 0 -1.1513 2.4677 -1.2545 O 0 0 0 0 0 0 -0.1204 0.9154 0.0208 N 0 0 0 0 0 0 1.1281 1.5247 -0.0973 N 0 0 0 0 0 0 -6.5030 -1.5092 0.1750 S 0 0 0 0 0 0 -6.2285 -2.8157 0.7907 O 0 0 0 0 0 0 -7.4587 -0.5765 0.7893 O 0 0 0 0 0 0 -7.0504 -1.8110 -1.4376 N 0 0 0 0 0 0 -7.5824 -0.6956 -2.2403 C 0 0 0 0 0 0 -6.5388 -0.1985 -3.2585 C 0 0 0 0 0 0 -6.0599 -1.2848 -4.0413 O 0 0 0 0 0 0 -5.4138 -2.2724 -3.2485 C 0 0 0 0 0 0 -6.4060 -2.8699 -2.2336 C 0 0 0 0 0 0 -1.6103 -1.3001 -0.3657 H 0 0 0 0 0 0 -3.7791 -2.4685 -0.0341 H 0 0 0 0 0 0 -5.8497 1.3041 -0.0761 H 0 0 0 0 0 0 -3.6820 2.4987 -0.4038 H 0 0 0 0 0 0 -0.2067 0.0863 0.5896 H 0 0 0 0 0 0 1.1312 2.0559 -0.9694 H 0 0 0 0 0 0 1.2401 2.1999 0.6572 H 0 0 0 0 0 0 -8.4681 -1.0456 -2.7712 H 0 0 0 0 0 0 -7.9132 0.1188 -1.5949 H 0 0 0 0 0 0 -5.7043 0.2981 -2.7637 H 0 0 0 0 0 0 -6.9901 0.5398 -3.9218 H 0 0 0 0 0 0 -4.5465 -1.8397 -2.7500 H 0 0 0 0 0 0 -5.0364 -3.0571 -3.9046 H 0 0 0 0 0 0 -5.9096 -3.5913 -1.5839 H 0 0 0 0 0 0 -7.1820 -3.4201 -2.7667 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00420809 > 6.62691 > 5.54443e-05 > 1 > ZINC00420809-242 $$$$ ZINC00423468 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.9943 4.1494 3.2093 C 0 0 0 0 0 0 -1.2338 2.8802 2.8002 C 0 0 0 0 0 0 -1.0804 1.8931 3.9645 C 0 0 0 0 0 0 -1.9234 2.2172 1.6903 N 0 0 2 0 0 0 -1.3799 2.4797 0.0831 S 0 0 0 0 0 0 -1.0891 3.9142 -0.0501 O 0 0 0 0 0 0 -2.3445 1.8134 -0.8006 O 0 0 0 0 0 0 0.1624 1.5765 0.0373 C 0 0 0 0 0 0 0.1830 0.2267 0.4424 C 0 0 0 0 0 0 1.3966 -0.4908 0.4328 C 0 0 0 0 0 0 2.5807 0.1546 0.0210 C 0 0 0 0 0 0 2.5540 1.5117 -0.3800 C 0 0 0 0 0 0 1.3421 2.2289 -0.3716 C 0 0 0 0 0 0 3.7616 2.1320 -0.7845 N 0 0 0 0 0 0 3.7482 3.0963 -1.0736 H 0 0 0 0 0 0 4.9557 1.5144 -0.8132 C 0 0 0 0 0 0 5.9762 2.0996 -1.1676 O 0 0 0 0 0 0 4.9847 0.0043 -0.3680 C 0 0 0 0 0 0 6.0284 -0.6439 -0.3591 O 0 0 0 0 0 0 3.8132 -0.5407 0.0041 N 0 0 0 0 0 0 3.8374 -1.5069 0.2847 H 0 0 0 0 0 0 -3.0027 3.9232 3.5574 H 0 0 0 0 0 0 -1.4773 4.6714 4.0153 H 0 0 0 0 0 0 -2.0773 4.8475 2.3748 H 0 0 0 0 0 0 -0.2348 3.1703 2.4686 H 0 0 0 0 0 0 -0.5203 1.0083 3.6599 H 0 0 0 0 0 0 -0.5426 2.3491 4.7966 H 0 0 0 0 0 0 -2.0490 1.5607 4.3396 H 0 0 0 0 0 0 -2.9335 2.3474 1.7176 H 0 0 0 0 0 0 -0.7379 -0.2442 0.7563 H 0 0 0 0 0 0 1.4076 -1.5265 0.7411 H 0 0 0 0 0 0 1.2994 3.2663 -0.6712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 M END > ZINC00423468 > -2.36749 > 0.000135488 > 1 > 4_R_5_2_29 > 4_R_5_2_29 > ZINC00423468-243 $$$$ ZINC00424640 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.4738 3.1804 0.7943 C 0 0 0 0 0 0 0.2484 4.0875 1.0015 C 0 0 0 0 0 0 -0.3569 4.5244 -0.3428 C 0 0 0 0 0 0 -0.6913 3.2879 -1.2165 C 0 0 0 0 0 0 0.5215 2.3463 -1.4114 C 0 0 0 0 0 0 1.1216 1.9458 -0.0535 C 0 0 0 0 0 0 -1.4278 3.5989 -2.4865 N 0 0 0 0 0 0 -0.8192 4.4904 -3.4248 C 0 0 0 0 0 0 -1.5185 4.9338 -4.4964 C 0 0 0 0 0 0 -2.8994 4.5184 -4.6923 C 0 0 0 0 0 0 -3.4281 3.5893 -3.8556 C 0 0 0 0 0 0 -2.6589 3.0030 -2.7316 C 0 0 0 0 0 0 -3.3274 1.7027 -1.8910 S 0 0 0 0 0 0 -4.7856 3.1635 -4.0385 C 0 0 0 0 0 0 -5.8914 2.9037 -4.2766 N 0 0 0 0 0 0 -3.6513 5.0680 -5.7323 N 0 0 0 0 0 0 -0.9075 5.8116 -5.4536 C 0 0 0 0 0 0 -0.4371 6.5300 -6.2310 N 0 0 0 0 0 0 0.5101 4.8659 -3.2624 N 0 0 0 0 0 0 2.2726 3.7443 0.3105 H 0 0 0 0 0 0 1.8658 2.8635 1.7617 H 0 0 0 0 0 0 0.5284 4.9648 1.5860 H 0 0 0 0 0 0 -0.5030 3.5570 1.5886 H 0 0 0 0 0 0 -1.2637 5.1025 -0.1607 H 0 0 0 0 0 0 0.3420 5.2065 -0.8202 H 0 0 0 0 0 0 -1.3407 2.7400 -0.5397 H 0 0 0 0 0 0 0.2080 1.4475 -1.9443 H 0 0 0 0 0 0 1.3010 2.7997 -2.0198 H 0 0 0 0 0 0 0.4099 1.3221 0.4899 H 0 0 0 0 0 0 2.0099 1.3316 -0.2062 H 0 0 0 0 0 0 -4.6151 4.8089 -5.9206 H 0 0 0 0 0 0 -3.2774 5.7559 -6.3781 H 0 0 0 0 0 0 1.0510 4.5526 -2.4652 H 0 0 0 0 0 0 1.0033 5.4915 -3.8901 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 3 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 3 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00424640 > 134.278 > 0.000114145 > 1 > ZINC00424640-244 $$$$ ZINC00424641 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.9895 -4.7928 -2.4725 C 0 0 0 0 0 0 1.1348 -4.2834 -1.3208 C 0 0 0 0 0 0 1.3504 -2.7727 -1.3502 C 0 0 2 0 0 0 0.7171 -2.3254 -2.1190 H 0 0 0 0 0 0 2.7109 -2.6902 -1.7482 O 0 0 0 0 0 0 2.8983 -3.6101 -2.8151 C 0 0 0 0 0 0 1.1356 -2.0935 0.0152 C 0 0 0 0 0 0 1.1057 -0.6114 -0.0764 N 0 0 0 0 0 0 2.3517 0.0606 0.0410 C 0 0 0 0 0 0 2.3891 1.4109 0.1240 C 0 0 0 0 0 0 1.1490 2.1776 0.0830 C 0 0 0 0 0 0 -0.0262 1.5210 -0.1086 C 0 0 0 0 0 0 -0.0985 0.0469 -0.2458 C 0 0 0 0 0 0 -1.5783 -0.6899 -0.5731 S 0 0 0 0 0 0 -1.2540 2.2589 -0.1662 C 0 0 0 0 0 0 -2.1826 2.9545 -0.1931 N 0 0 0 0 0 0 1.1860 3.5657 0.2252 N 0 0 0 0 0 0 3.6436 2.0998 0.2262 C 0 0 0 0 0 0 4.6408 2.6849 0.2979 N 0 0 0 0 0 0 3.5165 -0.6988 0.0193 N 0 0 0 0 0 0 1.3809 -5.0713 -3.3335 H 0 0 0 0 0 0 2.5656 -5.6685 -2.1713 H 0 0 0 0 0 0 1.5044 -4.6979 -0.3818 H 0 0 0 0 0 0 0.0833 -4.5565 -1.4170 H 0 0 0 0 0 0 2.5876 -3.1442 -3.7517 H 0 0 0 0 0 0 3.9458 -3.8977 -2.9093 H 0 0 0 0 0 0 1.9039 -2.4190 0.7169 H 0 0 0 0 0 0 0.2220 -2.4752 0.4702 H 0 0 0 0 0 0 0.3572 4.1519 0.2003 H 0 0 0 0 0 0 2.0498 4.0808 0.3624 H 0 0 0 0 0 0 3.4682 -1.5958 -0.4689 H 0 0 0 0 0 0 4.4310 -0.2697 -0.0553 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 16 3 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 3 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00424641 > 3_S_5_7_2_4 > 120.739 > 6.12562e-05 > 1 > 3_S_5_7_2_4 > 3_S_5_7_2_4 > ZINC00424641-245 $$$$ ZINC00424642 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.8709 3.7613 0.5440 C 0 0 0 0 0 0 1.5262 3.5576 -0.1190 C 0 0 0 0 0 0 1.4020 2.0322 -0.1503 C 0 0 1 0 0 0 1.8276 1.6594 -1.0829 H 0 0 0 0 0 0 2.2342 1.5523 0.9041 O 0 0 0 0 0 0 2.8718 2.6357 1.5690 C 0 0 0 0 0 0 -0.0440 1.5277 0.0201 C 0 0 0 0 0 0 -0.0889 0.0460 0.0788 N 0 0 0 0 0 0 -0.0585 -0.6408 -1.1674 C 0 0 0 0 0 0 0.0174 -1.9923 -1.1913 C 0 0 0 0 0 0 0.0848 -2.7443 0.0555 C 0 0 0 0 0 0 0.0207 -2.0727 1.2354 C 0 0 0 0 0 0 -0.1148 -0.5982 1.3052 C 0 0 0 0 0 0 -0.3106 0.1376 2.8104 S 0 0 0 0 0 0 0.0908 -2.7995 2.4696 C 0 0 0 0 0 0 0.1564 -3.4931 3.3982 N 0 0 0 0 0 0 0.2147 -4.1339 0.0221 N 0 0 0 0 0 0 0.0429 -2.6963 -2.4412 C 0 0 0 0 0 0 0.0680 -3.2823 -3.4402 N 0 0 0 0 0 0 -0.1146 0.0917 -2.3524 N 0 0 0 0 0 0 2.9859 4.7474 0.9947 H 0 0 0 0 0 0 3.6769 3.6137 -0.1761 H 0 0 0 0 0 0 1.4644 4.0099 -1.1091 H 0 0 0 0 0 0 0.7446 3.9963 0.5034 H 0 0 0 0 0 0 2.2796 2.9109 2.4433 H 0 0 0 0 0 0 3.8737 2.3681 1.9055 H 0 0 0 0 0 0 -0.6652 1.8954 -0.7950 H 0 0 0 0 0 0 -0.4923 2.0036 0.8900 H 0 0 0 0 0 0 0.2805 -4.7062 0.8584 H 0 0 0 0 0 0 0.2776 -4.6608 -0.8429 H 0 0 0 0 0 0 -0.1540 1.1016 -2.3674 H 0 0 0 0 0 0 -0.0809 -0.3375 -3.2712 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 16 3 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 3 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00424642 > 3_R_5_7_2_4 > 123.752 > 3.65073e-05 > 1 > 3_R_5_7_2_4 > 3_R_5_7_2_4 > ZINC00424642-246 $$$$ ZINC00437802 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.0530 0.7481 0.4290 C 0 0 0 0 0 0 0.9759 1.7485 0.0453 C 0 0 0 0 0 0 -0.3649 1.3033 0.0277 C 0 0 0 0 0 0 -1.4127 2.1808 -0.3109 C 0 0 0 0 0 0 -1.1366 3.5298 -0.6203 C 0 0 0 0 0 0 0.1987 3.9781 -0.6049 C 0 0 0 0 0 0 1.2579 3.1027 -0.2908 C 0 0 0 0 0 0 2.9212 3.8224 -0.3449 S 0 0 0 0 0 0 2.8053 5.2516 -0.0206 O 0 0 0 0 0 0 3.8675 2.9800 0.4005 O 0 0 0 0 0 0 3.3702 3.7335 -2.0155 N 0 0 0 0 0 0 3.8225 2.4525 -2.5800 C 0 0 0 0 0 0 2.6855 1.7710 -3.3602 C 0 0 0 0 0 0 2.1980 2.6549 -4.3618 O 0 0 0 0 0 0 1.6410 3.8406 -3.8058 C 0 0 0 0 0 0 2.7024 4.6119 -2.9938 C 0 0 0 0 0 0 -2.2265 4.4767 -1.0178 C 0 0 0 0 0 0 -2.0422 5.3612 -1.8442 O 0 0 0 0 0 0 -3.3810 4.3439 -0.3792 N 0 0 0 0 0 0 2.8245 0.6867 -0.3362 H 0 0 0 0 0 0 2.5190 1.0334 1.3728 H 0 0 0 0 0 0 1.6426 -0.2536 0.5571 H 0 0 0 0 0 0 -0.5995 0.2760 0.2685 H 0 0 0 0 0 0 -2.4255 1.8058 -0.3443 H 0 0 0 0 0 0 0.4189 5.0072 -0.8528 H 0 0 0 0 0 0 4.6565 2.6483 -3.2545 H 0 0 0 0 0 0 4.2131 1.8028 -1.7976 H 0 0 0 0 0 0 1.8742 1.4674 -2.6979 H 0 0 0 0 0 0 3.0548 0.8650 -3.8410 H 0 0 0 0 0 0 0.7762 3.5847 -3.1951 H 0 0 0 0 0 0 1.2683 4.4671 -4.6164 H 0 0 0 0 0 0 2.2593 5.4753 -2.4963 H 0 0 0 0 0 0 3.4591 5.0057 -3.6728 H 0 0 0 0 0 0 -3.4796 3.6524 0.3442 H 0 0 0 0 0 0 -4.1191 4.9906 -0.6052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00437802 > -22.8445 > 0.000110261 > 1 > ZINC00437802-247 $$$$ ZINC00441940 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.3881 1.7032 0.0979 C 0 0 0 0 0 0 -0.0335 0.9843 0.0726 C 0 0 0 0 0 0 1.1529 1.6321 -0.0247 C 0 0 0 0 0 0 1.3057 3.1547 -0.0812 C 0 0 0 0 0 0 -0.0124 3.7650 0.4109 C 0 0 2 0 0 0 -0.1129 3.5318 1.4732 H 0 0 0 0 0 0 -1.1694 3.1539 -0.3565 C 0 0 2 0 0 0 -0.9320 3.1366 -1.4229 H 0 0 0 0 0 0 -2.2272 4.2366 -0.2103 C 0 0 0 0 0 0 -3.4366 4.0324 -0.2979 O 0 0 0 0 0 0 -1.6188 5.4144 -0.0048 N 0 0 0 0 0 0 -0.3221 5.2496 0.2994 C 0 0 0 0 0 0 0.4950 6.1352 0.5435 O 0 0 0 0 0 0 -2.3186 6.6989 0.0704 C 0 0 0 0 0 0 -2.3442 7.3842 -1.2982 C 0 0 0 0 0 0 -1.8781 6.8274 -2.2940 O 0 0 0 0 0 0 -2.8966 8.6023 -1.3502 N 0 0 0 0 0 0 -2.9532 9.2993 -2.5550 N 0 0 0 0 0 0 2.6697 0.8114 -0.0219 Cl 0 0 0 0 0 0 -2.0834 1.2009 -0.5758 H 0 0 0 0 0 0 -1.8143 1.6568 1.1008 H 0 0 0 0 0 0 -0.0502 -0.0938 0.1497 H 0 0 0 0 0 0 2.1354 3.4768 0.5495 H 0 0 0 0 0 0 1.5299 3.4659 -1.1024 H 0 0 0 0 0 0 -3.3435 6.5569 0.4169 H 0 0 0 0 0 0 -1.8319 7.3575 0.7917 H 0 0 0 0 0 0 -3.2618 9.0449 -0.5191 H 0 0 0 0 0 0 -2.1506 9.0091 -3.1153 H 0 0 0 0 0 0 -3.7842 9.0061 -3.0658 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00441940 > 5_R_12_7_4_6 > 7_R_9_5_1_8 > -19.0446 > 0.000116374 > 1 > 5_R_12_7_4_6 > 7_R_9_5_1_8 > 5_R_12_7_4_6 > 7_R_9_5_1_8 > ZINC00441940-248 $$$$ ZINC00441942 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.7373 0.8941 1.2021 C 0 0 0 0 0 0 -0.4207 2.0106 2.1777 C 0 0 0 0 0 0 0.8283 2.4780 2.2927 C 0 0 0 0 0 0 1.9711 1.9219 1.4701 C 0 0 0 0 0 0 1.5239 1.5745 0.0259 C 0 0 1 0 0 0 2.2459 0.8904 -0.4212 H 0 0 0 0 0 0 0.0832 1.0032 -0.1159 C 0 0 2 0 0 0 0.1091 0.0304 -0.6084 H 0 0 0 0 0 0 -0.5578 1.9835 -1.1024 C 0 0 0 0 0 0 -1.7394 1.9104 -1.4391 O 0 0 0 0 0 0 0.3089 2.9112 -1.5100 N 0 0 0 0 0 0 1.4739 2.8130 -0.8692 C 0 0 0 0 0 0 2.4080 3.6093 -0.9571 O 0 0 0 0 0 0 -0.0433 4.0271 -2.3939 C 0 0 0 0 0 0 0.2910 3.6934 -3.8498 C 0 0 0 0 0 0 0.7297 2.5844 -4.1612 O 0 0 0 0 0 0 0.0819 4.6607 -4.7510 N 0 0 0 0 0 0 0.3513 4.4372 -6.0994 N 0 0 0 0 0 0 1.2852 3.7494 3.3646 Cl 0 0 0 0 0 0 -1.8085 0.9011 0.9925 H 0 0 0 0 0 0 -0.5332 -0.0569 1.6948 H 0 0 0 0 0 0 -1.2209 2.3990 2.7923 H 0 0 0 0 0 0 2.3317 1.0211 1.9669 H 0 0 0 0 0 0 2.8085 2.6223 1.4656 H 0 0 0 0 0 0 -1.1070 4.2590 -2.3187 H 0 0 0 0 0 0 0.4918 4.9321 -2.1015 H 0 0 0 0 0 0 -0.2876 5.5590 -4.4746 H 0 0 0 0 0 0 1.3317 4.6476 -6.2782 H 0 0 0 0 0 0 0.2314 3.4385 -6.2740 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00441942 > 5_S_12_7_4_6 > 7_R_9_5_1_8 > -25.9188 > 7.14031e-05 > 1 > 5_S_12_7_4_6 > 7_R_9_5_1_8 > 5_S_12_7_4_6 > 7_R_9_5_1_8 > ZINC00441942-249 $$$$ ZINC00441951 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.7154 0.9515 1.3554 C 0 0 0 0 0 0 -0.3517 2.1532 2.2054 C 0 0 0 0 0 0 0.8957 2.6388 2.1986 C 0 0 0 0 0 0 1.9924 2.0217 1.3570 C 0 0 0 0 0 0 1.4598 1.5387 -0.0170 C 0 0 1 0 0 0 2.1635 0.8238 -0.4443 H 0 0 0 0 0 0 0.0233 0.9423 -0.0142 C 0 0 2 0 0 0 0.0342 -0.0731 -0.4117 H 0 0 0 0 0 0 -0.6949 1.8181 -1.0445 C 0 0 0 0 0 0 -1.8690 1.6342 -1.3601 O 0 0 0 0 0 0 0.1083 2.7663 -1.5367 N 0 0 0 0 0 0 1.3350 2.6914 -1.0132 C 0 0 0 0 0 0 2.2796 3.4273 -1.2955 O 0 0 0 0 0 0 -0.3062 3.7804 -2.5170 C 0 0 0 0 0 0 0.0687 3.3856 -3.9616 C 0 0 0 0 0 0 -0.2416 4.4941 -4.9706 C 0 0 0 0 0 0 -1.2542 5.1825 -4.8523 O 0 0 0 0 0 0 0.6311 4.6690 -5.9716 N 0 0 0 0 0 0 0.4077 5.6496 -6.9348 N 0 0 0 0 0 0 1.4024 4.0030 3.1240 Cl 0 0 0 0 0 0 -1.7973 0.9378 1.2099 H 0 0 0 0 0 0 -0.4757 0.0499 1.9196 H 0 0 0 0 0 0 -1.1163 2.5892 2.8334 H 0 0 0 0 0 0 2.4001 1.1751 1.9097 H 0 0 0 0 0 0 2.8147 2.7291 1.2332 H 0 0 0 0 0 0 -1.3830 3.9510 -2.4481 H 0 0 0 0 0 0 0.1545 4.7372 -2.2624 H 0 0 0 0 0 0 1.1304 3.1419 -4.0150 H 0 0 0 0 0 0 -0.4804 2.4917 -4.2593 H 0 0 0 0 0 0 1.4559 4.0920 -6.0517 H 0 0 0 0 0 0 -0.5994 5.8137 -6.9740 H 0 0 0 0 0 0 0.8317 6.5212 -6.6218 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00441951 > 5_S_12_7_4_6 > 7_R_9_5_1_8 > 12.4447 > 0.000139577 > 1 > 5_S_12_7_4_6 > 7_R_9_5_1_8 > 5_S_12_7_4_6 > 7_R_9_5_1_8 > ZINC00441951-250 $$$$ ZINC00446156 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.4447 -1.0365 3.4804 C 0 0 0 0 0 0 0.2454 -1.2659 4.1859 C 0 0 0 0 0 0 -1.0072 -1.1271 3.5386 C 0 0 0 0 0 0 -1.0385 -0.7828 2.1686 C 0 0 0 0 0 0 0.1603 -0.5383 1.4728 C 0 0 0 0 0 0 1.4033 -0.6694 2.1212 C 0 0 0 0 0 0 0.1062 -0.0720 -0.2578 S 0 0 0 0 0 0 -1.1188 -0.6258 -0.8513 O 0 0 0 0 0 0 1.4212 -0.3513 -0.8531 O 0 0 0 0 0 0 -0.0781 1.6476 -0.2215 N 0 0 0 0 0 0 -1.3863 2.2294 0.1279 C 0 0 0 0 0 0 -1.3986 2.7396 1.5818 C 0 0 0 0 0 0 -0.2986 3.6113 1.8128 O 0 0 0 0 0 0 0.9518 2.9645 1.6116 C 0 0 0 0 0 0 1.0721 2.4871 0.1530 C 0 0 0 0 0 0 -2.2968 -1.3809 4.2647 C 0 0 0 0 0 0 -3.2968 -1.7729 3.6659 O 0 0 0 0 0 0 -2.3052 -1.0803 5.5704 N 0 0 0 0 0 0 -3.4656 -1.2341 6.3281 N 0 0 0 0 0 0 2.3975 -1.1503 3.9783 H 0 0 0 0 0 0 0.3022 -1.5655 5.2229 H 0 0 0 0 0 0 -1.9809 -0.6975 1.6446 H 0 0 0 0 0 0 2.3155 -0.4957 1.5684 H 0 0 0 0 0 0 -1.5836 3.0612 -0.5489 H 0 0 0 0 0 0 -2.1855 1.5054 -0.0357 H 0 0 0 0 0 0 -1.3707 1.9156 2.2937 H 0 0 0 0 0 0 -2.3235 3.2834 1.7754 H 0 0 0 0 0 0 1.0590 2.1354 2.3112 H 0 0 0 0 0 0 1.7519 3.6695 1.8387 H 0 0 0 0 0 0 2.0075 1.9488 -0.0035 H 0 0 0 0 0 0 1.0997 3.3512 -0.5114 H 0 0 0 0 0 0 -1.4828 -0.6977 6.0124 H 0 0 0 0 0 0 -4.2625 -1.1180 5.7002 H 0 0 0 0 0 0 -3.5081 -2.1895 6.6788 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00446156 > 1.19309 > 0.000124945 > 1 > ZINC00446156-251 $$$$ ZINC00453883 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.2756 3.3452 -1.9886 C 0 0 0 0 0 0 1.2325 2.9820 -0.8656 C 0 0 0 0 0 0 2.5020 3.5952 -0.8335 C 0 0 0 0 0 0 3.4281 3.2656 0.1723 C 0 0 0 0 0 0 3.0931 2.3157 1.1537 C 0 0 0 0 0 0 1.8269 1.6960 1.1406 C 0 0 0 0 0 0 0.8863 2.0405 0.1388 C 0 0 0 0 0 0 -0.3625 1.3751 0.1365 N 0 0 0 0 0 0 -1.5448 1.9376 0.4318 C 0 0 0 0 0 0 -1.7259 3.1472 0.5601 O 0 0 0 0 0 0 -2.7138 0.9871 0.6490 C 0 0 0 0 0 0 -2.5904 0.3779 1.9563 N 0 0 0 0 0 0 -2.6362 0.9016 3.1873 C 0 0 0 0 0 0 -2.4482 -0.0215 4.1116 N 0 0 0 0 0 0 -2.2727 -1.1813 3.3752 N 0 0 0 0 0 0 -2.3538 -0.9500 2.0946 N 0 0 0 0 0 0 -2.8333 2.2491 3.4187 N 0 0 0 0 0 0 1.4861 0.6807 2.2203 C 0 0 0 0 0 0 -0.4722 4.0533 -1.6311 H 0 0 0 0 0 0 0.8036 3.8063 -2.8232 H 0 0 0 0 0 0 -0.2362 2.4618 -2.3698 H 0 0 0 0 0 0 2.7747 4.3214 -1.5854 H 0 0 0 0 0 0 4.3986 3.7401 0.1889 H 0 0 0 0 0 0 3.8148 2.0695 1.9190 H 0 0 0 0 0 0 -0.3209 0.3677 0.1569 H 0 0 0 0 0 0 -3.6567 1.5328 0.6062 H 0 0 0 0 0 0 -2.7384 0.2180 -0.1232 H 0 0 0 0 0 0 -2.7087 2.9188 2.6680 H 0 0 0 0 0 0 -2.7112 2.5960 4.3573 H 0 0 0 0 0 0 1.2767 -0.2946 1.7809 H 0 0 0 0 0 0 2.3073 0.5590 2.9270 H 0 0 0 0 0 0 0.6093 1.0020 2.7838 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC00453883 > -29.6636 > 6.54587e-05 > 1 > ZINC00453883-252 $$$$ ZINC00457034 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -1.4816 2.0416 -4.7084 C 0 0 0 0 0 0 -0.5662 0.9800 -3.5580 S 0 0 0 0 0 0 0.5219 0.3306 -4.2957 O 0 0 0 0 0 0 -1.5320 0.2013 -2.7739 O 0 0 0 0 0 0 0.1613 2.1218 -2.5167 N 0 0 1 0 0 0 -0.4628 2.4729 -1.2389 C 0 0 0 0 0 0 -0.1167 1.4450 -0.1488 C 0 0 0 0 0 0 -0.7760 1.7855 1.1738 C 0 0 0 0 0 0 -0.0828 2.5478 2.1396 C 0 0 0 0 0 0 -0.7040 2.8676 3.3637 C 0 0 0 0 0 0 -2.0173 2.4278 3.6154 C 0 0 0 0 0 0 -2.7143 1.6642 2.6593 C 0 0 0 0 0 0 -2.0916 1.3444 1.4360 C 0 0 0 0 0 0 -2.7854 2.8297 5.1819 S 0 0 0 0 0 0 -2.7534 4.2836 5.3839 O 0 0 0 0 0 0 -4.0335 2.0663 5.3084 O 0 0 0 0 0 0 -1.7081 2.1578 6.3109 N 0 0 0 0 0 0 -0.7838 2.7053 -5.2134 H 0 0 0 0 0 0 -1.9771 1.4032 -5.4372 H 0 0 0 0 0 0 -2.2223 2.6123 -4.1538 H 0 0 0 0 0 0 1.1788 2.0580 -2.5295 H 0 0 0 0 0 0 -1.5439 2.5350 -1.3738 H 0 0 0 0 0 0 -0.1230 3.4647 -0.9396 H 0 0 0 0 0 0 -0.4325 0.4440 -0.4458 H 0 0 0 0 0 0 0.9635 1.3913 -0.0074 H 0 0 0 0 0 0 0.9239 2.8910 1.9477 H 0 0 0 0 0 0 -0.1885 3.4500 4.1138 H 0 0 0 0 0 0 -3.7209 1.3307 2.8673 H 0 0 0 0 0 0 -2.6269 0.7611 0.6991 H 0 0 0 0 0 0 -1.9362 2.5382 7.2266 H 0 0 0 0 0 0 -1.8243 1.1472 6.3053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC00457034 > -78.3356 > 9.29091e-05 > 1 > 5_R_2_6_21 > 5_R_2_6_21 > ZINC00457034-253 $$$$ ZINC00457835 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 1.5052 3.1519 -1.7496 C 0 0 0 0 0 0 1.4578 2.4281 -0.0819 S 0 0 0 0 0 0 1.3486 3.4984 0.9165 O 0 0 0 0 0 0 2.4895 1.3896 0.0152 O 0 0 0 0 0 0 -0.0365 1.5734 -0.0618 N 0 0 0 0 0 0 -1.3067 2.0204 -0.0587 C 0 0 0 0 0 0 -1.6298 3.3952 -0.0521 C 0 0 0 0 0 0 -2.9742 3.8122 -0.0531 C 0 0 0 0 0 0 -4.0195 2.8661 -0.0587 C 0 0 0 0 0 0 -3.6965 1.4913 -0.0653 C 0 0 0 0 0 0 -2.3520 1.0743 -0.0643 C 0 0 0 0 0 0 -5.2897 3.3131 -0.0556 N 0 0 0 0 0 0 -6.7840 2.4584 -0.0354 S 0 0 0 0 0 0 -7.8157 3.4969 -0.1325 O 0 0 0 0 0 0 -6.6749 1.3881 -1.0339 O 0 0 0 0 0 0 -6.8315 1.7346 1.6323 C 0 0 0 0 0 0 0.6691 3.8342 -1.8762 H 0 0 0 0 0 0 2.4424 3.6949 -1.8553 H 0 0 0 0 0 0 1.4597 2.3523 -2.4852 H 0 0 0 0 0 0 0.0886 0.5862 0.0989 H 0 0 0 0 0 0 -0.8596 4.1510 -0.0328 H 0 0 0 0 0 0 -3.1899 4.8706 -0.0418 H 0 0 0 0 0 0 -4.4666 0.7355 -0.0845 H 0 0 0 0 0 0 -2.1364 0.0159 -0.0755 H 0 0 0 0 0 0 -5.4148 4.3003 -0.2162 H 0 0 0 0 0 0 -6.7860 2.5342 2.3679 H 0 0 0 0 0 0 -7.7687 1.1916 1.7380 H 0 0 0 0 0 0 -5.9953 1.0523 1.7588 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC00457835 > -109.615 > 6.85494e-05 > 1 > ZINC00457835-254 $$$$ ZINC00467221 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -3.5851 2.8197 -0.2282 C 0 0 0 0 0 0 -4.6666 3.7124 -0.0873 C 0 0 0 0 0 0 -5.9822 3.2147 -0.0435 C 0 0 0 0 0 0 -6.2279 1.8309 -0.1268 C 0 0 0 0 0 0 -5.1454 0.9391 -0.2653 C 0 0 0 0 0 0 -3.8202 1.4318 -0.3388 C 0 0 0 0 0 0 -2.6976 0.5656 -0.4290 N 0 0 0 0 0 0 -2.4713 -0.4460 -1.3093 C 0 0 0 0 0 0 -3.4381 -0.8594 -2.6104 S 0 0 0 0 0 0 -1.3029 -1.0511 -0.9721 N 0 0 0 0 0 0 -0.6913 -2.1447 -1.6693 C 0 0 0 0 0 0 0.0585 -3.1699 -0.8452 C 0 0 0 0 0 0 0.8216 -2.1965 -1.7007 C 0 0 0 0 0 0 -7.3403 4.3650 0.1547 S 0 0 0 0 0 0 -7.1978 5.4659 -0.8059 O 0 0 0 0 0 0 -8.5919 3.6064 0.2748 O 0 0 0 0 0 0 -7.0453 5.0230 1.6927 N 0 0 0 0 0 0 -2.5789 3.2114 -0.2658 H 0 0 0 0 0 0 -4.5025 4.7780 -0.0151 H 0 0 0 0 0 0 -7.2416 1.4594 -0.0860 H 0 0 0 0 0 0 -5.3403 -0.1226 -0.3231 H 0 0 0 0 0 0 -1.9346 0.8075 0.1804 H 0 0 0 0 0 0 -0.8154 -0.7291 -0.1531 H 0 0 0 0 0 0 -1.1905 -2.5309 -2.5565 H 0 0 0 0 0 0 0.0990 -3.0333 0.2338 H 0 0 0 0 0 0 0.0150 -4.2052 -1.1788 H 0 0 0 0 0 0 1.2880 -2.5817 -2.6058 H 0 0 0 0 0 0 1.3747 -1.4067 -1.1959 H 0 0 0 0 0 0 -7.6034 5.8693 1.7815 H 0 0 0 0 0 0 -7.3221 4.3392 2.3931 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC00467221 > -5.5479 > 0.00016325 > 1 > ZINC00467221-255 $$$$ ZINC00468064 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.1892 3.1704 -0.2172 C 0 0 0 0 0 0 -2.4420 3.7997 -0.0766 C 0 0 0 0 0 0 -3.6025 3.0182 0.0745 C 0 0 0 0 0 0 -3.5225 1.6127 0.0885 C 0 0 0 0 0 0 -2.2691 0.9834 -0.0524 C 0 0 0 0 0 0 -1.0957 1.7573 -0.1863 C 0 0 0 0 0 0 0.1398 1.0745 -0.3548 N 0 0 0 0 0 0 1.3809 1.3710 0.1127 C 0 0 0 0 0 0 2.6995 0.6693 -0.6176 S 0 0 0 0 0 0 1.4139 2.3198 1.0951 N 0 0 0 0 0 0 0.6988 2.1029 2.3605 C 0 0 0 0 0 0 1.6838 1.6804 3.4641 C 0 0 0 0 0 0 2.7063 2.6593 3.5891 O 0 0 0 0 0 0 3.4650 2.8043 2.3950 C 0 0 0 0 0 0 2.5362 3.2553 1.2538 C 0 0 0 0 0 0 -5.1871 3.8291 0.2714 S 0 0 0 0 0 0 -5.4825 4.6215 -0.9281 O 0 0 0 0 0 0 -6.1474 2.8533 0.8023 O 0 0 0 0 0 0 -4.8948 4.9337 1.5289 N 0 0 0 0 0 0 -0.3085 3.7821 -0.3524 H 0 0 0 0 0 0 -2.5261 4.8770 -0.0925 H 0 0 0 0 0 0 -4.4232 1.0265 0.2020 H 0 0 0 0 0 0 -2.2173 -0.0962 -0.0461 H 0 0 0 0 0 0 0.1190 0.2756 -0.9705 H 0 0 0 0 0 0 0.1983 3.0291 2.6444 H 0 0 0 0 0 0 -0.0782 1.3436 2.2667 H 0 0 0 0 0 0 2.1211 0.7043 3.2462 H 0 0 0 0 0 0 1.1632 1.5900 4.4177 H 0 0 0 0 0 0 3.9671 1.8669 2.1501 H 0 0 0 0 0 0 4.2453 3.5476 2.5596 H 0 0 0 0 0 0 3.0998 3.3764 0.3275 H 0 0 0 0 0 0 2.1299 4.2397 1.4874 H 0 0 0 0 0 0 -5.6427 5.6241 1.5207 H 0 0 0 0 0 0 -4.8875 4.4271 2.4112 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00468064 > -0.796199 > 0.000147385 > 1 > ZINC00468064-256 $$$$ ZINC00473835 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 4.4170 0.6298 -1.5452 C 0 0 0 0 0 0 3.4513 1.7731 -1.2198 C 0 0 0 0 0 0 2.1481 1.2471 -1.0293 O 0 0 0 0 0 0 1.1450 2.0814 -0.7360 C 0 0 0 0 0 0 1.2676 3.2981 -0.6092 O 0 0 0 0 0 0 -0.0058 1.3239 -0.6010 N 0 0 0 0 0 0 -1.3200 1.7540 -0.2823 C 0 0 0 0 0 0 -1.7375 3.1073 -0.3415 C 0 0 0 0 0 0 -3.0650 3.4549 -0.0210 C 0 0 0 0 0 0 -3.9799 2.4531 0.3506 C 0 0 0 0 0 0 -3.5788 1.1057 0.4101 C 0 0 0 0 0 0 -2.2516 0.7587 0.0880 C 0 0 0 0 0 0 -5.6581 2.9070 0.7814 S 0 0 0 0 0 0 -6.3310 3.4704 -0.3953 O 0 0 0 0 0 0 -6.2566 1.8094 1.5521 O 0 0 0 0 0 0 -5.4390 4.1860 1.8789 N 0 0 0 0 0 0 4.4507 -0.0979 -0.7342 H 0 0 0 0 0 0 4.1155 0.1087 -2.4541 H 0 0 0 0 0 0 5.4278 1.0085 -1.6968 H 0 0 0 0 0 0 3.4412 2.5005 -2.0330 H 0 0 0 0 0 0 3.7752 2.2946 -0.3178 H 0 0 0 0 0 0 0.1499 0.3346 -0.7072 H 0 0 0 0 0 0 -1.0636 3.8974 -0.6365 H 0 0 0 0 0 0 -3.3909 4.4841 -0.0628 H 0 0 0 0 0 0 -4.2916 0.3472 0.6998 H 0 0 0 0 0 0 -1.9558 -0.2794 0.1340 H 0 0 0 0 0 0 -6.3286 4.6692 1.9809 H 0 0 0 0 0 0 -5.1356 3.8004 2.7701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC00473835 > -33.5086 > 8.63148e-05 > 1 > ZINC00473835-257 $$$$ ZINC00476286 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.6806 2.6816 1.7057 C 0 0 0 0 0 0 0.5512 3.3482 1.5474 C 0 0 0 0 0 0 1.1617 3.3940 0.2805 C 0 0 0 0 0 0 0.5531 2.7794 -0.8285 C 0 0 0 0 0 0 -0.6791 2.1147 -0.6697 C 0 0 0 0 0 0 -1.3023 2.0536 0.5968 C 0 0 0 0 0 0 -2.5469 1.3732 0.6714 N 0 0 0 0 0 0 -3.2594 0.9687 1.7343 C 0 0 0 0 0 0 -2.9323 1.1261 2.9089 O 0 0 0 0 0 0 -4.5700 0.2453 1.3944 C 0 0 1 0 0 0 -4.4801 -0.8038 1.6808 H 0 0 0 0 0 0 -5.8144 0.8641 2.0544 C 0 0 0 0 0 0 -6.7518 1.1492 0.8902 C 0 0 0 0 0 0 -6.2177 0.2431 -0.2112 C 0 0 0 0 0 0 -4.8159 0.3188 -0.0141 O 0 0 0 0 0 0 2.7345 4.2215 0.0625 S 0 0 0 0 0 0 2.6616 5.1131 -1.1018 O 0 0 0 0 0 0 3.2049 4.7019 1.3680 O 0 0 0 0 0 0 3.7682 2.9441 -0.3674 N 0 0 0 0 0 0 -1.1298 2.6737 2.6874 H 0 0 0 0 0 0 1.0255 3.8268 2.3918 H 0 0 0 0 0 0 1.0390 2.8276 -1.7924 H 0 0 0 0 0 0 -1.1378 1.6490 -1.5301 H 0 0 0 0 0 0 -2.9952 1.1170 -0.1987 H 0 0 0 0 0 0 -6.2586 0.1488 2.7472 H 0 0 0 0 0 0 -5.5969 1.7725 2.6191 H 0 0 0 0 0 0 -7.7993 0.9592 1.1262 H 0 0 0 0 0 0 -6.6571 2.1921 0.5847 H 0 0 0 0 0 0 -6.5576 -0.7853 -0.0759 H 0 0 0 0 0 0 -6.5055 0.5754 -1.2091 H 0 0 0 0 0 0 3.9670 2.3956 0.4660 H 0 0 0 0 0 0 4.6244 3.3463 -0.7421 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00476286 > 10_R_15_8_12_11 > -5.15831 > 0.000125507 > 1 > 10_R_15_8_12_11 > 10_R_15_8_12_11 > ZINC00476286-258 $$$$ ZINC00476287 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.1919 -1.5968 -0.6448 C 0 0 0 0 0 0 -2.3530 -0.4812 -0.4496 C 0 0 0 0 0 0 -2.8061 0.6054 0.3214 C 0 0 0 0 0 0 -4.0885 0.5868 0.8988 C 0 0 0 0 0 0 -4.9258 -0.5298 0.7046 C 0 0 0 0 0 0 -4.4896 -1.6244 -0.0746 C 0 0 0 0 0 0 -5.3840 -2.7180 -0.2154 N 0 0 0 0 0 0 -5.3869 -3.7276 -1.0994 C 0 0 0 0 0 0 -4.5642 -3.8806 -2.0003 O 0 0 0 0 0 0 -6.5399 -4.7273 -0.9322 C 0 0 2 0 0 0 -6.1422 -5.6646 -0.5398 H 0 0 0 0 0 0 -7.3336 -4.9935 -2.2233 C 0 0 0 0 0 0 -8.7799 -4.7172 -1.8379 C 0 0 0 0 0 0 -8.7538 -4.7941 -0.3170 C 0 0 0 0 0 0 -7.5003 -4.2104 -0.0051 O 0 0 0 0 0 0 -1.7619 2.0390 0.5673 S 0 0 0 0 0 0 -0.5131 1.8531 -0.1826 O 0 0 0 0 0 0 -1.7551 2.4020 1.9899 O 0 0 0 0 0 0 -2.6174 3.2626 -0.2426 N 0 0 0 0 0 0 -2.8144 -2.4224 -1.2297 H 0 0 0 0 0 0 -1.3643 -0.4585 -0.8844 H 0 0 0 0 0 0 -4.4151 1.4311 1.4886 H 0 0 0 0 0 0 -5.9078 -0.5337 1.1554 H 0 0 0 0 0 0 -6.1933 -2.7468 0.3911 H 0 0 0 0 0 0 -7.0215 -4.3641 -3.0587 H 0 0 0 0 0 0 -7.2015 -6.0312 -2.5307 H 0 0 0 0 0 0 -9.0601 -3.7099 -2.1489 H 0 0 0 0 0 0 -9.4847 -5.4182 -2.2862 H 0 0 0 0 0 0 -9.5795 -4.2546 0.1480 H 0 0 0 0 0 0 -8.7782 -5.8299 0.0266 H 0 0 0 0 0 0 -2.5049 3.1261 -1.2444 H 0 0 0 0 0 0 -2.2271 4.1584 0.0412 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00476287 > 10_S_15_8_12_11 > -5.2074 > 7.63466e-05 > 1 > 10_S_15_8_12_11 > 10_S_15_8_12_11 > ZINC00476287-259 $$$$ ZINC00484111 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -5.8817 -0.3550 2.9481 C 0 0 0 0 0 0 -4.5814 0.2452 2.4534 C 0 0 0 0 0 0 -3.7657 -0.4728 1.5586 C 0 0 0 0 0 0 -2.5609 0.0885 1.0979 C 0 0 0 0 0 0 -2.1567 1.3721 1.5278 C 0 0 0 0 0 0 -2.9738 2.0954 2.4290 C 0 0 0 0 0 0 -4.1827 1.5249 2.8870 C 0 0 0 0 0 0 -2.5911 3.3318 2.8056 N 0 0 0 0 0 0 -3.0079 4.2524 4.1918 S 0 0 0 0 0 0 -2.0666 5.3772 4.1922 O 0 0 0 0 0 0 -4.4590 4.4633 4.1327 O 0 0 0 0 0 0 -2.6067 3.1439 5.5767 C 0 0 0 0 0 0 -0.9908 1.9174 1.1271 N 0 0 0 0 0 0 -0.0105 1.5769 -0.2389 S 0 0 0 0 0 0 0.3861 0.1684 -0.1286 O 0 0 0 0 0 0 0.9829 2.6556 -0.2661 O 0 0 0 0 0 0 -1.1482 1.7844 -1.6426 C 0 0 0 0 0 0 -5.7126 -0.9174 3.8667 H 0 0 0 0 0 0 -6.6178 0.4234 3.1528 H 0 0 0 0 0 0 -6.3078 -1.0307 2.2057 H 0 0 0 0 0 0 -4.0557 -1.4592 1.2251 H 0 0 0 0 0 0 -1.9456 -0.4942 0.4290 H 0 0 0 0 0 0 -4.8281 2.0710 3.5588 H 0 0 0 0 0 0 -2.0457 3.8435 2.1305 H 0 0 0 0 0 0 -1.5518 2.8834 5.5323 H 0 0 0 0 0 0 -2.8138 3.6747 6.5039 H 0 0 0 0 0 0 -3.2244 2.2512 5.5210 H 0 0 0 0 0 0 -0.5607 2.5506 1.7823 H 0 0 0 0 0 0 -1.9543 1.0588 -1.5703 H 0 0 0 0 0 0 -1.5429 2.7976 -1.6361 H 0 0 0 0 0 0 -0.5862 1.6164 -2.5593 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC00484111 > -128.022 > 0.000165071 > 1 > ZINC00484111-260 $$$$ ZINC00485734 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.3479 4.0240 -4.8619 C 0 0 0 0 0 0 -1.4532 3.9789 -3.7046 N 0 0 0 0 0 0 -1.4311 2.8206 -2.8822 C 0 0 0 0 0 0 -0.5912 2.7999 -1.8185 C 0 0 0 0 0 0 0.2750 3.9276 -1.4773 C 0 0 0 0 0 0 1.0296 3.9238 -0.5035 O 0 0 0 0 0 0 0.1646 4.9636 -2.3295 N 0 0 0 0 0 0 0.7369 5.7688 -2.1425 H 0 0 0 0 0 0 -0.6476 5.0495 -3.4164 C 0 0 0 0 0 0 -0.6324 6.0702 -4.1017 O 0 0 0 0 0 0 -0.7582 1.5738 -1.1797 N 0 0 0 0 0 0 -1.7038 0.9522 -1.9141 C 0 0 0 0 0 0 -2.1533 1.6336 -2.9708 N 0 0 0 0 0 0 -0.0864 1.0537 0.0032 C 0 0 0 0 0 0 -0.7846 1.4410 1.3237 C 0 0 1 0 0 0 -1.7560 0.9449 1.3664 H 0 0 0 0 0 0 0.0566 1.0352 2.5485 C 0 0 0 0 0 0 -0.7216 1.1451 3.7217 O 0 0 0 0 0 0 -1.0047 2.8395 1.3707 O 0 0 0 0 0 0 -3.0592 4.8445 -4.7599 H 0 0 0 0 0 0 -1.7784 4.1810 -5.7787 H 0 0 0 0 0 0 -2.9200 3.1039 -4.9820 H 0 0 0 0 0 0 -2.0693 -0.0362 -1.6740 H 0 0 0 0 0 0 -0.0384 -0.0330 -0.0803 H 0 0 0 0 0 0 0.9479 1.3977 -0.0035 H 0 0 0 0 0 0 0.3879 -0.0005 2.4582 H 0 0 0 0 0 0 0.9522 1.6530 2.6326 H 0 0 0 0 0 0 -0.1532 1.1476 4.4764 H 0 0 0 0 0 0 -0.1714 3.2858 1.2988 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00485734 > 15_S_19_17_14_16 > -21.2566 > 0.000136033 > 1 > 15_S_19_17_14_16 > 15_S_19_17_14_16 > ZINC00485734-261 $$$$ ZINC00485734 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.4143 4.1568 -4.7009 C 0 0 0 0 0 0 -1.4344 4.0027 -3.6212 N 0 0 0 0 0 0 -1.3592 2.8001 -2.8729 C 0 0 0 0 0 0 -0.4577 2.6514 -1.8833 C 0 0 0 0 0 0 0.4773 3.7728 -1.5534 C 0 0 0 0 0 0 1.3458 3.6861 -0.6900 O 0 0 0 0 0 0 0.2937 4.8702 -2.3101 N 0 0 0 0 0 0 0.8948 5.6536 -2.1097 H 0 0 0 0 0 0 -0.6044 5.0452 -3.3095 C 0 0 0 0 0 0 -0.6515 6.1125 -3.9080 O 0 0 0 0 0 0 -0.6620 1.4244 -1.3049 N 0 0 0 0 0 0 -1.6770 0.8151 -1.9545 C 0 0 0 0 0 0 -0.0097 0.8611 -0.1091 C 0 0 0 0 0 0 -0.7569 1.2396 1.1909 C 0 0 1 0 0 0 -1.5671 0.5299 1.3679 H 0 0 0 0 0 0 0.1396 1.3072 2.4379 C 0 0 0 0 0 0 -0.6334 1.8775 3.4830 O 0 0 0 0 0 0 -1.3409 2.5220 1.0935 O 0 0 0 0 0 0 -3.1633 4.9034 -4.4297 H 0 0 0 0 0 0 -1.9287 4.4980 -5.6179 H 0 0 0 0 0 0 -2.9363 3.2312 -4.9393 H 0 0 0 0 0 0 -2.0942 -0.1514 -1.7130 H 0 0 0 0 0 0 0.0624 -0.2228 -0.2132 H 0 0 0 0 0 0 1.0164 1.2297 -0.0833 H 0 0 0 0 0 0 0.4928 0.3143 2.7219 H 0 0 0 0 0 0 1.0176 1.9315 2.2588 H 0 0 0 0 0 0 -0.1133 1.8974 4.2765 H 0 0 0 0 0 0 -1.4372 2.7705 2.0143 H 0 0 0 0 0 0 -2.1095 1.6536 -2.9223 N 0 3 0 0 0 0 -2.8864 1.4714 -3.5466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 22 1 0 0 0 12 29 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC00485734 > 14_S_18_16_13_15 > -3.52738 > 0.000183984 > 1 > 14_S_18_16_13_15 > 14_S_18_16_13_15 > ZINC00485734-262 $$$$ ZINC00487522 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.0766 5.0926 -5.0543 C 0 0 0 0 0 0 -0.0444 5.2997 -3.5592 C 0 0 0 0 0 0 0.0545 4.2061 -2.6619 C 0 0 0 0 0 0 -0.0713 4.5157 -1.2968 C 0 0 0 0 0 0 -0.2708 5.8102 -0.8921 C 0 0 0 0 0 0 -0.3498 6.8410 -1.8366 C 0 0 0 0 0 0 -0.2468 6.5790 -3.1608 N 0 0 0 0 0 0 -0.3241 5.8615 0.6034 C 0 0 0 0 0 0 -0.2197 4.4965 1.0500 O 0 0 0 0 0 0 -0.0130 3.6266 -0.0866 C 0 0 2 0 0 0 -0.8753 2.9632 -0.1462 H 0 0 0 0 0 0 1.2750 2.8074 0.0345 C 0 0 0 0 0 0 1.2624 1.4561 0.1871 C 0 0 0 0 0 0 2.3951 0.6758 0.2678 N 0 0 0 0 0 0 2.4115 -0.3211 0.4154 H 0 0 0 0 0 0 3.6558 1.2470 0.1873 C 0 0 0 0 0 0 4.6390 0.5156 0.2658 O 0 0 0 0 0 0 3.7147 2.6432 0.0268 N 0 0 0 0 0 0 2.5804 3.4891 -0.0467 C 0 0 0 0 0 0 2.7296 4.7104 -0.1557 O 0 0 0 0 0 0 5.0109 3.2832 -0.0498 C 0 0 0 0 0 0 0.1477 0.7096 0.2565 O 0 0 0 0 0 0 0.2669 2.9231 -3.0853 O 0 0 0 0 0 0 1.0523 4.6732 -5.2984 H 0 0 0 0 0 0 -0.6995 4.4132 -5.4055 H 0 0 0 0 0 0 -0.0301 6.0352 -5.5925 H 0 0 0 0 0 0 -0.4943 7.8696 -1.5407 H 0 0 0 0 0 0 0.5092 6.4497 0.9895 H 0 0 0 0 0 0 -1.2587 6.3077 0.9442 H 0 0 0 0 0 0 5.1027 3.9231 0.8292 H 0 0 0 0 0 0 5.8132 2.5458 -0.0684 H 0 0 0 0 0 0 5.0307 3.8688 -0.9706 H 0 0 0 0 0 0 0.3699 -0.1982 0.1361 H 0 0 0 0 0 0 0.3399 2.8439 -4.0248 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC00487522 > 10_S_9_12_4_11 > -0.442656 > 8.1334e-05 > 1 > 10_S_9_12_4_11 > 10_S_9_12_4_11 > ZINC00487522-263 $$$$ ZINC00487539 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.6862 -0.1252 -0.0171 C 0 0 0 0 0 0 -1.2105 -1.1754 0.0406 S 0 0 0 0 0 0 0.1529 -0.0641 0.0156 C 0 0 0 0 0 0 0.0074 1.2730 -0.0177 N 0 0 0 0 0 0 1.2531 1.7353 -0.0312 C 0 0 0 0 0 0 1.8512 3.0200 -0.0754 C 0 0 0 0 0 0 3.1893 3.1859 -0.0919 N 0 0 0 0 0 0 3.9476 2.0637 -0.0618 C 0 0 0 0 0 0 3.4961 0.7874 -0.0058 N 0 0 0 0 0 0 2.1375 0.6298 0.0045 C 0 0 0 0 0 0 1.4285 -0.4928 0.0242 N 0 0 0 0 0 0 4.4166 -0.3467 0.0259 C 0 0 0 0 0 0 4.7624 -0.8639 -1.3842 C 0 0 1 0 0 0 5.3810 -0.1282 -1.9025 H 0 0 0 0 0 0 5.4892 -2.2168 -1.3647 C 0 0 0 0 0 0 5.5669 -2.6237 -2.7091 O 0 0 0 0 0 0 3.5712 -1.0345 -2.1332 O 0 0 0 0 0 0 1.1036 4.1311 -0.1078 N 0 0 0 0 0 0 -2.6855 0.4785 -0.9248 H 0 0 0 0 0 0 -3.5874 -0.7377 -0.0066 H 0 0 0 0 0 0 -2.7090 0.5434 0.8437 H 0 0 0 0 0 0 5.0177 2.2190 -0.0831 H 0 0 0 0 0 0 5.3282 -0.0605 0.5537 H 0 0 0 0 0 0 3.9687 -1.1431 0.6237 H 0 0 0 0 0 0 6.4859 -2.1385 -0.9287 H 0 0 0 0 0 0 4.9286 -2.9596 -0.7950 H 0 0 0 0 0 0 4.7690 -2.2715 -3.0977 H 0 0 0 0 0 0 2.8691 -1.1848 -1.5107 H 0 0 0 0 0 0 1.5281 5.0392 -0.2170 H 0 0 0 0 0 0 0.0970 4.0681 -0.1666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00487539 > 13_S_17_15_12_14 > -20.898 > 8.69079e-05 > 1 > 13_S_17_15_12_14 > 13_S_17_15_12_14 > ZINC00487539-264 $$$$ 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 > ZINC00487636-265 $$$$ ZINC00489983 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.5788 2.6096 -3.6189 C 0 0 0 0 0 0 -2.2121 2.3575 -3.0176 C 0 0 0 0 0 0 -2.0751 1.6955 -1.7713 C 0 0 0 0 0 0 -0.7592 1.5187 -1.3086 C 0 0 0 0 0 0 0.3040 1.9770 -2.0426 C 0 0 0 0 0 0 0.0906 2.6293 -3.2630 C 0 0 0 0 0 0 -1.1613 2.8056 -3.7463 N 0 0 0 0 0 0 1.5765 1.6940 -1.3073 C 0 0 0 0 0 0 1.1959 0.9652 -0.1255 O 0 0 0 0 0 0 -0.2446 0.8769 -0.0489 C 0 0 1 0 0 0 -0.5118 -0.1784 -0.1051 H 0 0 0 0 0 0 -0.7750 1.4719 1.2579 C 0 0 0 0 0 0 -1.1743 0.7020 2.2964 C 0 0 0 0 0 0 -1.7092 1.2543 3.4602 N 0 0 0 0 0 0 -1.9976 0.6629 4.2266 H 0 0 0 0 0 0 -1.8964 2.5871 3.6200 C 0 0 0 0 0 0 -2.5660 3.2290 4.9888 S 0 0 0 0 0 0 -1.4820 3.3434 2.5679 N 0 0 0 0 0 0 -1.5907 4.3402 2.6648 H 0 0 0 0 0 0 -0.9207 2.9308 1.4078 C 0 0 0 0 0 0 -0.5570 3.7765 0.5918 O 0 0 0 0 0 0 -1.1304 -0.6406 2.3326 O 0 0 0 0 0 0 -3.1511 1.2583 -1.0489 O 0 0 0 0 0 0 -4.1757 3.2295 -2.9504 H 0 0 0 0 0 0 -3.4990 3.1256 -4.5764 H 0 0 0 0 0 0 -4.0980 1.6662 -3.7856 H 0 0 0 0 0 0 0.9118 3.0080 -3.8535 H 0 0 0 0 0 0 2.0676 2.6283 -1.0329 H 0 0 0 0 0 0 2.2578 1.1040 -1.9209 H 0 0 0 0 0 0 -1.4925 -0.9459 3.1489 H 0 0 0 0 0 0 -3.9823 1.4269 -1.4679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 M END > ZINC00489983 > 10_R_9_12_4_11 > -4.44519 > 5.57621e-05 > 1 > 10_R_9_12_4_11 > 10_R_9_12_4_11 > ZINC00489983-266 $$$$ ZINC00489984 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.8213 -2.7875 2.3759 C 0 0 0 0 0 0 3.1579 -1.5841 1.7398 C 0 0 0 0 0 0 1.8829 -1.6928 1.1293 C 0 0 0 0 0 0 1.3626 -0.5106 0.5737 C 0 0 0 0 0 0 2.0715 0.6609 0.6415 C 0 0 0 0 0 0 3.3234 0.6933 1.2679 C 0 0 0 0 0 0 3.8616 -0.4279 1.8020 N 0 0 0 0 0 0 1.2768 1.7618 0.0119 C 0 0 0 0 0 0 0.0838 1.1424 -0.5037 O 0 0 0 0 0 0 0.0602 -0.2547 -0.1347 C 0 0 2 0 0 0 0.0866 -0.8375 -1.0555 H 0 0 0 0 0 0 -1.2011 -0.6048 0.6586 C 0 0 0 0 0 0 -2.2519 -1.2511 0.1029 C 0 0 0 0 0 0 -3.3719 -1.6153 0.8502 N 0 0 0 0 0 0 -4.1485 -2.0936 0.4161 H 0 0 0 0 0 0 -3.4734 -1.3796 2.1810 C 0 0 0 0 0 0 -4.7894 -1.8487 3.0653 S 0 0 0 0 0 0 -2.4101 -0.7228 2.7184 N 0 0 0 0 0 0 -2.4646 -0.5163 3.7029 H 0 0 0 0 0 0 -1.2894 -0.2900 2.0957 C 0 0 0 0 0 0 -0.4566 0.3407 2.7453 O 0 0 0 0 0 0 -2.3410 -1.6309 -1.1830 O 0 0 0 0 0 0 1.1869 -2.8694 1.0849 O 0 0 0 0 0 0 3.2008 -3.1768 3.1827 H 0 0 0 0 0 0 3.9721 -3.5717 1.6345 H 0 0 0 0 0 0 4.7940 -2.5260 2.7942 H 0 0 0 0 0 0 3.8953 1.6064 1.3426 H 0 0 0 0 0 0 1.8403 2.2392 -0.7901 H 0 0 0 0 0 0 1.0193 2.5137 0.7586 H 0 0 0 0 0 0 -3.1536 -2.0908 -1.3203 H 0 0 0 0 0 0 1.6442 -3.5951 1.4837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 M END > ZINC00489984 > 10_S_9_12_4_11 > -4.44519 > 4.97243e-05 > 1 > 10_S_9_12_4_11 > 10_S_9_12_4_11 > ZINC00489984-267 $$$$ ZINC00490663 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 5.0870 -1.0233 2.4768 C 0 0 0 0 0 0 3.7513 -0.7373 1.8235 C 0 0 0 0 0 0 3.5032 0.5046 1.1857 C 0 0 0 0 0 0 2.2286 0.6606 0.6146 C 0 0 0 0 0 0 1.3021 -0.3465 0.6943 C 0 0 0 0 0 0 1.6159 -1.5444 1.3482 C 0 0 0 0 0 0 2.8380 -1.7357 1.8984 N 0 0 0 0 0 0 0.0276 0.0976 0.0465 C 0 0 0 0 0 0 0.2924 1.4076 -0.4897 O 0 0 0 0 0 0 1.6276 1.8245 -0.1222 C 0 0 1 0 0 0 2.1972 1.9367 -1.0442 H 0 0 0 0 0 0 1.6254 3.1382 0.6645 C 0 0 0 0 0 0 1.1039 3.1585 2.0398 C 0 0 0 0 0 0 0.5836 2.2217 2.6435 O 0 0 0 0 0 0 1.2134 4.3774 2.7025 N 0 0 0 0 0 0 0.8803 4.4095 3.6521 H 0 0 0 0 0 0 1.7396 5.5462 2.1803 C 0 0 0 0 0 0 1.7960 6.5470 2.8909 O 0 0 0 0 0 0 2.1819 5.5099 0.8389 N 0 0 0 0 0 0 2.1256 4.2967 0.1532 C 0 0 0 0 0 0 2.6663 4.3872 -1.0741 O 0 0 0 0 0 0 2.6941 6.7479 0.2886 C 0 0 0 0 0 0 4.4359 1.5031 1.1285 O 0 0 0 0 0 0 5.2794 -0.3027 3.2713 H 0 0 0 0 0 0 5.1058 -2.0220 2.9146 H 0 0 0 0 0 0 5.8881 -0.9618 1.7407 H 0 0 0 0 0 0 0.8985 -2.3472 1.4334 H 0 0 0 0 0 0 -0.7727 0.1470 0.7857 H 0 0 0 0 0 0 -0.2663 -0.5907 -0.7463 H 0 0 0 0 0 0 3.0290 5.2546 -1.1550 H 0 0 0 0 0 0 2.2606 7.6032 0.8100 H 0 0 0 0 0 0 3.7782 6.7220 0.4059 H 0 0 0 0 0 0 2.3947 6.8092 -0.7576 H 0 0 0 0 0 0 5.2561 1.2782 1.5420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 20 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC00490663 > 10_R_9_12_4_11 > -12.9996 > 6.92758e-05 > 1 > 10_R_9_12_4_11 > 10_R_9_12_4_11 > ZINC00490663-268 $$$$ ZINC00490664 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.7809 -2.1912 -0.0416 C 0 0 0 0 0 0 0.9862 -0.6910 -0.0277 C 0 0 0 0 0 0 2.2850 -0.1345 0.0898 C 0 0 0 0 0 0 2.3567 1.2690 0.0905 C 0 0 0 0 0 0 1.2184 2.0241 -0.0245 C 0 0 0 0 0 0 -0.0312 1.4037 -0.1452 C 0 0 0 0 0 0 -0.1404 0.0543 -0.1362 N 0 0 0 0 0 0 1.5838 3.4759 -0.0390 C 0 0 0 0 0 0 3.0099 3.5264 0.1542 O 0 0 0 0 0 0 3.5453 2.1833 0.1907 C 0 0 2 0 0 0 3.9719 2.0314 1.1817 H 0 0 0 0 0 0 4.6097 1.9575 -0.8866 C 0 0 0 0 0 0 4.2081 1.8948 -2.3004 C 0 0 0 0 0 0 3.0790 2.0753 -2.7534 O 0 0 0 0 0 0 5.2309 1.6095 -3.2000 N 0 0 0 0 0 0 4.9755 1.5427 -4.1716 H 0 0 0 0 0 0 6.5629 1.4059 -2.8841 C 0 0 0 0 0 0 7.3568 1.1368 -3.7825 O 0 0 0 0 0 0 6.9276 1.5268 -1.5244 N 0 0 0 0 0 0 5.9248 1.7728 -0.5868 C 0 0 0 0 0 0 6.3997 1.7664 0.6707 O 0 0 0 0 0 0 8.3302 1.3515 -1.2085 C 0 0 0 0 0 0 3.4107 -0.9047 0.1896 O 0 0 0 0 0 0 1.3097 -2.6357 -0.8844 H 0 0 0 0 0 0 1.1533 -2.6318 0.8828 H 0 0 0 0 0 0 -0.2760 -2.4435 -0.1349 H 0 0 0 0 0 0 -0.9403 1.9777 -0.2485 H 0 0 0 0 0 0 1.3168 3.9214 -0.9979 H 0 0 0 0 0 0 1.0683 4.0148 0.7564 H 0 0 0 0 0 0 7.3094 1.5200 0.6233 H 0 0 0 0 0 0 8.9479 1.5970 -2.0743 H 0 0 0 0 0 0 8.5913 2.0422 -0.4069 H 0 0 0 0 0 0 8.4605 0.3096 -0.9132 H 0 0 0 0 0 0 3.2345 -1.8338 0.1842 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 20 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC00490664 > 10_S_9_12_4_11 > -12.9996 > 9.81596e-05 > 1 > 10_S_9_12_4_11 > 10_S_9_12_4_11 > ZINC00490664-269 $$$$ ZINC00494248 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.7690 0.7896 1.6101 C 0 0 0 0 0 0 2.5677 1.2616 0.1593 C 0 0 1 0 0 0 3.2637 2.0786 -0.0220 H 0 0 0 0 0 0 2.9194 0.1634 -0.8587 C 0 0 0 0 0 0 2.6288 -1.0112 -0.6332 O 0 0 0 0 0 0 3.5296 0.5461 -1.9888 N 0 0 0 0 0 0 3.8797 -0.3950 -2.9553 N 0 0 0 0 0 0 1.2031 1.7535 -0.0354 N 0 0 0 0 0 0 0.0943 1.0216 -0.2970 C 0 0 0 0 0 0 -1.0434 1.7124 -0.3967 N 0 0 0 0 0 0 -0.6212 3.0129 -0.1466 C 0 0 0 0 0 0 0.7154 3.0561 0.0813 C 0 0 0 0 0 0 1.4130 4.3051 0.3922 C 0 0 0 0 0 0 2.6236 4.3671 0.5915 O 0 0 0 0 0 0 0.6031 5.3790 0.4291 N 0 0 0 0 0 0 1.0324 6.2633 0.6419 H 0 0 0 0 0 0 -0.7376 5.4053 0.2104 C 0 0 0 0 0 0 -1.3403 6.4744 0.2812 O 0 0 0 0 0 0 -1.3629 4.2229 -0.0844 N 0 0 0 0 0 0 -2.8060 4.1971 -0.3274 C 0 0 0 0 0 0 3.7747 0.3953 1.7599 H 0 0 0 0 0 0 2.6303 1.6125 2.3116 H 0 0 0 0 0 0 2.0637 0.0010 1.8757 H 0 0 0 0 0 0 3.7681 1.5149 -2.1500 H 0 0 0 0 0 0 3.9820 -1.2965 -2.4865 H 0 0 0 0 0 0 3.1129 -0.4939 -3.6186 H 0 0 0 0 0 0 0.1145 -0.0533 -0.4145 H 0 0 0 0 0 0 -3.0708 4.8794 -1.1362 H 0 0 0 0 0 0 -3.1647 3.2055 -0.6040 H 0 0 0 0 0 0 -3.3464 4.5072 0.5677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00494248 > 2_S_8_4_1_3 > -24.0024 > 7.45721e-05 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC00494248-270 $$$$ ZINC00494248 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.6919 0.4364 1.5616 C 0 0 0 0 0 0 2.4650 1.1998 0.2453 C 0 0 1 0 0 0 3.1720 2.0274 0.2226 H 0 0 0 0 0 0 2.7411 0.2971 -0.9703 C 0 0 0 0 0 0 1.9941 -0.6579 -1.1909 O 0 0 0 0 0 0 3.7646 0.6198 -1.7700 N 0 0 0 0 0 0 4.0218 -0.1274 -2.9177 N 0 0 0 0 0 0 1.0891 1.7545 0.1859 N 0 0 0 0 0 0 -0.0153 0.9693 0.2222 C 0 0 0 0 0 0 -0.6782 3.0646 0.0294 C 0 0 0 0 0 0 0.6710 3.0573 0.0544 C 0 0 0 0 0 0 1.4175 4.3487 -0.0720 C 0 0 0 0 0 0 2.6426 4.4035 -0.0816 O 0 0 0 0 0 0 0.6243 5.4294 -0.1820 N 0 0 0 0 0 0 1.0885 6.3205 -0.2657 H 0 0 0 0 0 0 -0.7302 5.4624 -0.2014 C 0 0 0 0 0 0 -1.3128 6.5335 -0.3089 O 0 0 0 0 0 0 -1.4042 4.2764 -0.0998 N 0 0 0 0 0 0 -2.8707 4.2774 -0.1252 C 0 0 0 0 0 0 3.7278 0.1024 1.6409 H 0 0 0 0 0 0 2.4916 1.0687 2.4270 H 0 0 0 0 0 0 2.0645 -0.4523 1.6401 H 0 0 0 0 0 0 4.3611 1.4121 -1.5708 H 0 0 0 0 0 0 4.8613 -0.6890 -2.7807 H 0 0 0 0 0 0 3.2427 -0.7729 -3.0574 H 0 0 0 0 0 0 -0.0153 -0.1119 0.2864 H 0 0 0 0 0 0 -3.2673 4.8902 0.6871 H 0 0 0 0 0 0 -3.2362 4.7013 -1.0629 H 0 0 0 0 0 0 -3.3032 3.2829 -0.0247 H 0 0 0 0 0 0 -1.1011 1.7659 0.1311 N 0 3 0 0 0 0 -2.0605 1.4382 0.1206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 9 30 2 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC00494248 > 2_S_8_4_1_3 > 2.86559 > 7.27026e-05 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC00494248-271 $$$$ ZINC00494249 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -3.1045 3.6145 -1.5093 C 0 0 0 0 0 0 -2.5785 2.5843 -0.4884 C 0 0 2 0 0 0 -2.8350 1.6056 -0.8930 H 0 0 0 0 0 0 -3.2592 2.7288 0.8803 C 0 0 0 0 0 0 -3.6010 3.8357 1.2964 O 0 0 0 0 0 0 -3.4471 1.6049 1.5852 N 0 0 0 0 0 0 -4.0645 1.6467 2.8340 N 0 0 0 0 0 0 -1.1251 2.6430 -0.3338 N 0 0 0 0 0 0 -0.3381 3.7422 -0.3539 C 0 0 0 0 0 0 0.9681 3.5214 -0.1856 N 0 0 0 0 0 0 1.0125 2.1445 0.0007 C 0 0 0 0 0 0 -0.2315 1.6084 -0.0536 C 0 0 0 0 0 0 -0.4796 0.1857 0.1749 C 0 0 0 0 0 0 -1.6125 -0.2947 0.2010 O 0 0 0 0 0 0 0.6404 -0.5300 0.3824 N 0 0 0 0 0 0 0.5299 -1.5181 0.5352 H 0 0 0 0 0 0 1.9160 -0.0619 0.4282 C 0 0 0 0 0 0 2.8397 -0.8471 0.6301 O 0 0 0 0 0 0 2.1137 1.2822 0.2500 N 0 0 0 0 0 0 3.4660 1.8387 0.3083 C 0 0 0 0 0 0 -4.1755 3.4854 -1.6698 H 0 0 0 0 0 0 -2.9545 4.6414 -1.1738 H 0 0 0 0 0 0 -2.6125 3.5004 -2.4753 H 0 0 0 0 0 0 -3.1371 0.7094 1.2184 H 0 0 0 0 0 0 -3.3518 1.7398 3.5554 H 0 0 0 0 0 0 -4.6332 2.4941 2.8683 H 0 0 0 0 0 0 -0.7276 4.7385 -0.5078 H 0 0 0 0 0 0 3.9194 1.6373 1.2797 H 0 0 0 0 0 0 4.0966 1.3887 -0.4595 H 0 0 0 0 0 0 3.4796 2.9180 0.1558 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00494249 > 2_R_8_4_1_3 > -25.4278 > 0.000129324 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC00494249-272 $$$$ ZINC00494249 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -3.0619 2.9617 -1.5039 C 0 0 0 0 0 0 -2.5467 2.3112 -0.2086 C 0 0 2 0 0 0 -2.7963 1.2524 -0.2527 H 0 0 0 0 0 0 -3.2469 2.9155 1.0228 C 0 0 0 0 0 0 -2.9715 4.0659 1.3682 O 0 0 0 0 0 0 -4.1133 2.1439 1.6904 N 0 0 0 0 0 0 -4.7959 2.6442 2.7980 N 0 0 0 0 0 0 -1.0703 2.4412 -0.1068 N 0 0 0 0 0 0 -0.4462 3.6430 -0.0418 C 0 0 0 0 0 0 1.0986 2.0709 0.0489 C 0 0 0 0 0 0 -0.1042 1.4654 -0.0413 C 0 0 0 0 0 0 -0.1779 -0.0298 -0.0417 C 0 0 0 0 0 0 -1.2416 -0.6375 -0.0968 O 0 0 0 0 0 0 1.0206 -0.6358 0.0329 N 0 0 0 0 0 0 1.0147 -1.6441 0.0309 H 0 0 0 0 0 0 2.2395 -0.0502 0.1172 C 0 0 0 0 0 0 3.2463 -0.7434 0.1797 O 0 0 0 0 0 0 2.2970 1.3164 0.1312 N 0 0 0 0 0 0 3.6009 1.9810 0.2283 C 0 0 0 0 0 0 -4.1340 2.7943 -1.6210 H 0 0 0 0 0 0 -2.9051 4.0409 -1.5165 H 0 0 0 0 0 0 -2.5736 2.5389 -2.3823 H 0 0 0 0 0 0 -4.3378 1.2093 1.3749 H 0 0 0 0 0 0 -4.2890 2.4094 3.6498 H 0 0 0 0 0 0 -4.8192 3.6625 2.7273 H 0 0 0 0 0 0 -0.9388 4.6075 -0.0410 H 0 0 0 0 0 0 4.2402 1.6936 -0.6092 H 0 0 0 0 0 0 3.5308 3.0679 0.2277 H 0 0 0 0 0 0 4.1130 1.6859 1.1467 H 0 0 0 0 0 0 0.8821 3.4232 0.0515 N 0 3 0 0 0 0 1.5853 4.1497 0.1267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 9 30 2 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC00494249 > 2_R_8_4_1_3 > 3.3568 > 0.000100013 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC00494249-273 $$$$ ZINC00502166 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.7670 5.5718 -1.9113 C 0 0 0 0 0 0 -2.9504 4.7820 -1.3761 C 0 0 0 0 0 0 -4.2202 5.1572 -1.6229 C 0 0 0 0 0 0 -5.3879 4.4017 -1.1148 C 0 0 0 0 0 0 -6.5422 4.7551 -1.3404 O 0 0 0 0 0 0 -5.1073 3.2853 -0.3753 O 0 0 0 0 0 0 -3.8239 2.8650 -0.1010 C 0 0 0 0 0 0 -2.6967 3.5761 -0.5725 C 0 0 0 0 0 0 -1.3984 3.1118 -0.2644 C 0 0 0 0 0 0 -1.2278 1.9402 0.5024 C 0 0 0 0 0 0 -2.3527 1.2360 0.9709 C 0 0 0 0 0 0 -3.6483 1.6973 0.6694 C 0 0 0 0 0 0 -2.1648 0.1036 1.7169 O 0 0 0 0 0 0 -0.0242 1.4480 0.8305 N 0 0 0 0 0 0 1.4395 1.4841 -0.0600 S 0 0 0 0 0 0 2.1598 0.2643 0.3210 O 0 0 0 0 0 0 1.0842 1.7669 -1.4563 O 0 0 0 0 0 0 2.2986 2.9231 0.6419 C 0 0 0 0 0 0 -1.1464 5.9367 -1.0924 H 0 0 0 0 0 0 -1.1536 4.9475 -2.5624 H 0 0 0 0 0 0 -2.0940 6.4355 -2.4914 H 0 0 0 0 0 0 -4.4299 6.0375 -2.2118 H 0 0 0 0 0 0 -0.5316 3.6431 -0.6242 H 0 0 0 0 0 0 -4.5188 1.1650 1.0223 H 0 0 0 0 0 0 -2.9672 -0.3390 1.9500 H 0 0 0 0 0 0 -0.1508 0.5808 1.3395 H 0 0 0 0 0 0 2.4497 2.7590 1.7063 H 0 0 0 0 0 0 3.2612 3.0183 0.1433 H 0 0 0 0 0 0 1.7033 3.8161 0.4726 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00502166 > -67.1529 > 0.000156542 > 1 > ZINC00502166-274 $$$$ ZINC00502567 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.6789 1.6871 6.1414 C 0 0 0 0 0 0 4.0976 1.1282 4.9057 O 0 0 0 0 0 0 3.2683 1.2533 3.8108 C 0 0 0 0 0 0 1.9810 1.8629 3.8655 C 0 0 0 0 0 0 1.1805 1.9810 2.7082 C 0 0 0 0 0 0 1.6869 1.4794 1.4980 C 0 0 0 0 0 0 2.9276 0.8825 1.4345 C 0 0 0 0 0 0 3.7459 0.7470 2.5734 C 0 0 0 0 0 0 4.9856 0.1702 2.4748 O 0 0 0 0 0 0 5.0497 -1.1450 3.0017 C 0 0 0 0 0 0 3.1387 0.4641 0.0473 C 0 0 0 0 0 0 4.1123 -0.1253 -0.4157 O 0 0 0 0 0 0 2.0287 0.8197 -0.6675 O 0 0 0 0 0 0 1.0754 1.4775 0.1347 C 0 0 1 0 0 0 0.9018 2.4867 -0.2448 H 0 0 0 0 0 0 -0.2196 0.8000 0.1104 N 0 0 1 0 0 0 -0.6981 0.6590 -1.2005 N 0 0 0 0 0 0 -1.9462 1.0045 -1.5858 C 0 0 0 0 0 0 -2.4961 0.8675 -3.1307 S 0 0 0 0 0 0 -2.7034 1.4772 -0.5833 N 0 0 0 0 0 0 2.7698 1.2086 6.5077 H 0 0 0 0 0 0 4.4572 1.5292 6.8880 H 0 0 0 0 0 0 3.5160 2.7625 6.0586 H 0 0 0 0 0 0 1.5864 2.2557 4.7896 H 0 0 0 0 0 0 0.2079 2.4492 2.7528 H 0 0 0 0 0 0 4.3076 -1.7925 2.5325 H 0 0 0 0 0 0 6.0344 -1.5673 2.8022 H 0 0 0 0 0 0 4.8937 -1.1597 4.0805 H 0 0 0 0 0 0 -0.2059 -0.1105 0.5678 H 0 0 0 0 0 0 -0.0652 0.2955 -1.9055 H 0 0 0 0 0 0 -2.3070 1.5319 0.3409 H 0 0 0 0 0 0 -3.6520 1.7542 -0.7872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00502567 > 14_R_13_16_6_15 > -7.77715 > 0.000180937 > 1 > 14_R_13_16_6_15 > 16_S_17_14_29 > 14_R_13_16_6_15 > 16_S_17_14_29 > ZINC00502567-275 $$$$ ZINC00502568 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.1353 1.3394 0.0131 C 0 0 0 0 0 0 -0.5772 1.8100 1.2776 O 0 0 0 0 0 0 -0.7347 3.1680 1.4660 C 0 0 0 0 0 0 -0.3260 4.1265 0.4924 C 0 0 0 0 0 0 -0.5311 5.5080 0.6904 C 0 0 0 0 0 0 -1.1588 5.9175 1.8759 C 0 0 0 0 0 0 -1.5547 5.0040 2.8294 C 0 0 0 0 0 0 -1.3468 3.6179 2.6741 C 0 0 0 0 0 0 -1.7841 2.7765 3.6730 O 0 0 0 0 0 0 -0.9239 1.7125 4.0535 C 0 0 0 0 0 0 -2.1818 5.7601 3.9190 C 0 0 0 0 0 0 -2.6536 5.3191 4.9641 O 0 0 0 0 0 0 -2.1652 7.0849 3.5746 O 0 0 0 0 0 0 -1.5094 7.2937 2.3483 C 0 0 2 0 0 0 -0.6143 7.8940 2.5198 H 0 0 0 0 0 0 -2.3194 8.0654 1.3999 N 0 0 1 0 0 0 -3.5911 7.5003 1.1944 N 0 0 0 0 0 0 -4.1155 7.2545 -0.0264 C 0 0 0 0 0 0 -5.6039 6.5956 -0.2671 S 0 0 0 0 0 0 -3.3032 7.6025 -1.0366 N 0 0 0 0 0 0 -0.1453 0.2495 0.0137 H 0 0 0 0 0 0 0.8867 1.6578 -0.1957 H 0 0 0 0 0 0 -0.7928 1.6733 -0.7909 H 0 0 0 0 0 0 0.1453 3.8235 -0.4292 H 0 0 0 0 0 0 -0.2254 6.2268 -0.0554 H 0 0 0 0 0 0 -1.0855 1.4824 5.1064 H 0 0 0 0 0 0 -1.1459 0.8090 3.4855 H 0 0 0 0 0 0 0.1305 1.9647 3.9288 H 0 0 0 0 0 0 -2.4275 9.0429 1.6667 H 0 0 0 0 0 0 -4.1432 7.2466 2.0062 H 0 0 0 0 0 0 -2.3993 7.9875 -0.8178 H 0 0 0 0 0 0 -3.6192 7.4464 -1.9816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00502568 > 14_S_13_16_6_15 > -8.65214 > 0.000105356 > 1 > 14_S_13_16_6_15 > 16_S_17_14_29 > 14_S_13_16_6_15 > 16_S_17_14_29 > ZINC00502568-276 $$$$ ZINC00507813 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.4658 0.1493 0.1414 C 0 0 0 0 0 0 1.4820 1.3084 0.0608 C 0 0 0 0 0 0 1.9103 2.4492 -0.0904 O 0 0 0 0 0 0 0.1833 0.9833 0.1808 N 0 0 0 0 0 0 -0.9601 1.8276 0.1453 C 0 0 0 0 0 0 -0.9650 3.1164 -0.4403 C 0 0 0 0 0 0 -2.1426 3.8885 -0.4525 C 0 0 0 0 0 0 -3.3313 3.3923 0.1279 C 0 0 0 0 0 0 -3.3359 2.0930 0.6764 C 0 0 0 0 0 0 -2.1592 1.3190 0.6883 C 0 0 0 0 0 0 -4.6013 4.1969 0.1020 C 0 0 0 0 0 0 -5.6317 3.6641 -0.3029 O 0 0 0 0 0 0 -4.5598 5.4853 0.5102 N 0 0 0 0 0 0 -3.5626 6.0182 1.4565 C 0 0 0 0 0 0 -4.2352 6.4201 2.7796 C 0 0 0 0 0 0 -3.5782 6.4548 3.8136 O 0 0 0 0 0 0 -5.5369 6.7379 2.7799 N 0 0 0 0 0 0 -6.3302 6.7398 1.7002 C 0 0 0 0 0 0 -7.5111 7.0572 1.7852 O 0 0 0 0 0 0 -5.7258 6.3684 0.3387 C 0 0 0 0 0 0 2.2579 -0.5862 -0.6357 H 0 0 0 0 0 0 3.4862 0.5085 0.0033 H 0 0 0 0 0 0 2.4068 -0.3366 1.1152 H 0 0 0 0 0 0 -0.0011 0.0115 0.3690 H 0 0 0 0 0 0 -0.0784 3.5290 -0.8989 H 0 0 0 0 0 0 -2.1278 4.8648 -0.9152 H 0 0 0 0 0 0 -4.2492 1.6885 1.0906 H 0 0 0 0 0 0 -2.1898 0.3303 1.1227 H 0 0 0 0 0 0 -2.7674 5.3154 1.7051 H 0 0 0 0 0 0 -3.0778 6.8933 1.0230 H 0 0 0 0 0 0 -5.9532 6.9920 3.6592 H 0 0 0 0 0 0 -5.4116 7.2832 -0.1642 H 0 0 0 0 0 0 -6.5084 5.9366 -0.2885 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00507813 > -39.2056 > 5.49669e-05 > 1 > ZINC00507813-277 $$$$ ZINC00517421 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 4.4038 -0.5085 7.5397 C 0 0 0 0 0 0 5.3210 -0.9557 6.6724 N 0 0 0 0 0 0 5.1687 -0.7046 5.3556 C 0 0 0 0 0 0 4.0386 0.0281 4.9236 C 0 0 0 0 0 0 3.1554 0.4349 5.9576 C 0 0 0 0 0 0 3.2919 0.1920 7.2897 N 0 0 0 0 0 0 2.1526 1.1179 5.3123 N 0 0 0 0 0 0 1.3644 1.5332 5.7807 H 0 0 0 0 0 0 2.4649 1.0871 3.9779 C 0 0 0 0 0 0 3.5750 0.4584 3.6864 N 0 0 0 0 0 0 1.4404 1.8615 2.7788 S 0 0 0 0 0 0 2.1182 1.1085 1.2681 C 0 0 0 0 0 0 1.3244 1.5141 0.0178 C 0 0 1 0 0 0 1.2326 2.6007 -0.0295 H 0 0 0 0 0 0 1.9405 0.9958 -1.2900 C 0 0 0 0 0 0 1.0308 1.2611 -2.3481 O 0 0 0 0 0 0 0.0337 0.9513 0.0501 O 0 0 0 0 0 0 6.1015 -1.1643 4.5181 N 0 0 0 0 0 0 4.5871 -0.7452 8.5793 H 0 0 0 0 0 0 2.1208 0.0232 1.3769 H 0 0 0 0 0 0 3.1565 1.4250 1.1652 H 0 0 0 0 0 0 2.8968 1.4839 -1.4853 H 0 0 0 0 0 0 2.1264 -0.0785 -1.2333 H 0 0 0 0 0 0 1.4064 0.9500 -3.1596 H 0 0 0 0 0 0 -0.2589 1.0167 -0.8545 H 0 0 0 0 0 0 5.9992 -0.9832 3.5312 H 0 0 0 0 0 0 6.8831 -1.6815 4.8867 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 23 1 0 0 0 16 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 M END > ZINC00517421 > 13_R_17_12_15_14 > -43.4607 > 5.13483e-05 > 1 > 13_R_17_12_15_14 > 13_R_17_12_15_14 > ZINC00517421-278 $$$$ ZINC00519163 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.3293 -2.2065 -2.0259 C 0 0 0 0 0 0 -0.5147 -0.9287 -2.2596 C 0 0 0 0 0 0 0.7376 -1.0926 -1.6867 O 0 0 0 0 0 0 0.8221 -0.2067 -0.5848 C 0 0 1 0 0 0 1.2001 -0.6923 0.3156 H 0 0 0 0 0 0 1.6017 1.0728 -0.9126 C 0 0 1 0 0 0 1.4605 1.3308 -1.9638 H 0 0 0 0 0 0 0.9626 2.0538 -0.1059 O 0 0 0 0 0 0 -0.4022 1.7763 -0.0524 C 0 0 1 0 0 0 -0.9587 2.4210 -0.7357 H 0 0 0 0 0 0 -0.5892 0.2915 -0.3902 C 0 0 1 0 0 0 -1.1498 -0.2637 0.3630 H 0 0 0 0 0 0 -1.1692 0.1369 -1.6672 O 0 0 0 0 0 0 -0.8600 2.0907 1.3477 N 0 0 0 0 0 0 -1.5822 3.2877 1.6020 C 0 0 0 0 0 0 -1.9734 4.0435 0.7183 O 0 0 0 0 0 0 -1.8281 3.5310 2.9029 N 0 0 0 0 0 0 -2.3538 4.3604 3.1159 H 0 0 0 0 0 0 -1.4153 2.7777 3.9411 C 0 0 0 0 0 0 -1.6842 3.0702 5.1039 O 0 0 0 0 0 0 -0.6118 1.5658 3.6143 C 0 0 0 0 0 0 -0.3549 1.2627 2.3830 N 0 0 0 0 0 0 3.0939 0.9868 -0.5607 C 0 0 0 0 0 0 3.8154 2.0139 -1.2156 O 0 0 0 0 0 0 -0.3297 -0.6108 -3.7441 C 0 0 0 0 0 0 -2.3251 -2.0959 -2.4555 H 0 0 0 0 0 0 -0.8319 -3.0545 -2.4970 H 0 0 0 0 0 0 -1.4256 -2.4063 -0.9590 H 0 0 0 0 0 0 -0.2413 0.9405 4.4267 H 0 0 0 0 0 0 3.2394 1.0428 0.5188 H 0 0 0 0 0 0 3.4963 0.0292 -0.8944 H 0 0 0 0 0 0 4.7058 2.0145 -0.8999 H 0 0 0 0 0 0 0.2507 0.3046 -3.8596 H 0 0 0 0 0 0 0.1975 -1.4269 -4.2381 H 0 0 0 0 0 0 -1.3008 -0.4730 -4.2199 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 2 25 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 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 22 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 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 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 25 35 1 0 0 0 M END > ZINC00519163 > 4_S_3_11_6_5 > 6_S_8_4_23_7 > 9_S_8_14_11_10 > 11_S_13_9_4_12 > 13.997 > 0.000123735 > 1 > 4_S_3_11_6_5 > 6_S_8_4_23_7 > 9_S_8_14_11_10 > 11_S_13_9_4_12 > 4_S_3_11_6_5 > 6_S_8_4_23_7 > 9_S_8_14_11_10 > 11_S_13_9_4_12 > ZINC00519163-279 $$$$ ZINC00519218 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.1419 2.7352 2.2298 C 0 0 0 0 0 0 0.3320 3.0164 2.5736 C 0 0 1 0 0 0 0.2898 3.7705 3.3617 H 0 0 0 0 0 0 1.0102 1.7990 3.2462 C 0 0 0 0 0 0 1.2161 0.6148 2.3042 C 0 0 1 0 0 0 0.2486 0.2808 1.9303 H 0 0 0 0 0 0 2.1871 0.8914 1.1461 C 0 0 2 0 0 0 3.0082 1.5116 1.4962 H 0 0 0 0 0 0 1.5235 1.5336 -0.0955 C 0 0 2 0 0 0 2.1878 1.3730 -0.9412 H 0 0 0 0 0 0 1.2186 3.0856 -0.0205 C 0 0 1 0 0 0 1.1167 3.7141 1.4180 C 0 0 2 0 0 0 0.5523 4.6345 1.2532 H 0 0 0 0 0 0 2.5385 4.1983 1.8174 C 0 0 1 0 0 0 3.0025 3.5686 2.5734 H 0 0 0 0 0 0 3.3904 4.1523 0.5454 C 0 0 0 0 0 0 2.3865 3.9537 -0.5840 C 0 0 1 0 0 0 1.9954 4.9458 -0.8203 H 0 0 0 0 0 0 3.0087 3.4768 -1.7643 O 0 0 0 0 0 0 2.4809 5.5148 2.3323 O 0 0 0 0 0 0 -0.0255 3.4279 -0.8855 C 0 0 0 0 0 0 0.3770 0.7639 -0.4370 O 0 0 0 0 0 0 2.8193 -0.4615 0.9447 C 0 0 0 0 0 0 3.4943 -0.9381 -0.1176 C 0 0 0 0 0 0 2.5805 -1.2350 2.1619 C 0 0 0 0 0 0 3.0613 -2.3318 2.4366 O 0 0 0 0 0 0 1.7852 -0.5115 2.9571 O 0 0 0 0 0 0 -1.2452 1.9433 1.4886 H 0 0 0 0 0 0 -1.6995 2.4248 3.1138 H 0 0 0 0 0 0 -1.6324 3.6254 1.8349 H 0 0 0 0 0 0 1.9559 2.0746 3.7094 H 0 0 0 0 0 0 0.3849 1.4678 4.0763 H 0 0 0 0 0 0 4.0003 5.0452 0.4023 H 0 0 0 0 0 0 4.0738 3.3036 0.5874 H 0 0 0 0 0 0 3.4742 4.1917 -2.1741 H 0 0 0 0 0 0 3.3177 5.7401 2.7126 H 0 0 0 0 0 0 -0.9315 2.9438 -0.5265 H 0 0 0 0 0 0 -0.2328 4.4975 -0.9118 H 0 0 0 0 0 0 0.1234 3.1033 -1.9159 H 0 0 0 0 0 0 0.6616 -0.0262 -0.8726 H 0 0 0 0 0 0 3.8960 -1.9423 -0.1091 H 0 0 0 0 0 0 3.6679 -0.3415 -1.0002 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 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 27 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 17 1 0 0 0 11 12 1 0 0 0 11 21 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 33 1 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 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M END > ZINC00519218 > 2_S_12_4_1_3 > 5_S_27_7_4_6 > 7_R_9_5_23_8 > 9_R_22_11_7_10 > 11_S_9_17_12_21 > 12_R_14_11_2_13 > 14_R_20_12_16_15 > 17_R_19_11_16_18 > 70.0989 > 0.000133336 > 1 > 2_S_12_4_1_3 > 5_S_27_7_4_6 > 7_R_9_5_23_8 > 9_R_22_11_7_10 > 11_S_9_17_12_21 > 12_R_14_11_2_13 > 14_R_20_12_16_15 > 17_R_19_11_16_18 > 2_S_12_4_1_3 > 5_S_27_7_4_6 > 7_R_9_5_23_8 > 9_R_22_11_7_10 > 11_S_9_17_12_21 > 12_R_14_11_2_13 > 14_R_20_12_16_15 > 17_R_19_11_16_18 > ZINC00519218-280 $$$$ ZINC00519219 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 5.2243 1.3628 1.3248 C 0 0 0 0 0 0 4.4943 1.6472 -0.0053 C 0 0 1 0 0 0 5.2681 1.5431 -0.7675 H 0 0 0 0 0 0 3.4771 0.5295 -0.3201 C 0 0 0 0 0 0 2.1822 0.6298 0.4986 C 0 0 1 0 0 0 2.4075 0.7026 1.5629 H 0 0 0 0 0 0 1.2717 1.7897 0.0646 C 0 0 2 0 0 0 1.4176 1.9983 -0.9955 H 0 0 0 0 0 0 1.4705 3.0924 0.8736 C 0 0 2 0 0 0 0.7445 3.8075 0.4885 H 0 0 0 0 0 0 2.9123 3.7445 0.7869 C 0 0 1 0 0 0 3.9158 3.0860 -0.2255 C 0 0 1 0 0 0 3.3452 2.9852 -1.1488 H 0 0 0 0 0 0 4.9285 4.1870 -0.6389 C 0 0 1 0 0 0 5.0664 4.1538 -1.7213 H 0 0 0 0 0 0 4.2841 5.5214 -0.2297 C 0 0 0 0 0 0 2.8445 5.1806 0.1827 C 0 0 1 0 0 0 2.4504 5.9018 0.9009 H 0 0 0 0 0 0 2.0483 5.2499 -0.9935 O 0 0 0 0 0 0 6.2050 4.0686 -0.0382 O 0 0 0 0 0 0 3.5337 3.8831 2.2064 C 0 0 0 0 0 0 1.0374 2.8707 2.2112 O 0 0 0 0 0 0 -0.1034 1.1789 0.1272 C 0 0 0 0 0 0 -1.3018 1.7903 0.0964 C 0 0 0 0 0 0 0.0635 -0.2673 0.2343 C 0 0 0 0 0 0 -0.8324 -1.1080 0.2098 O 0 0 0 0 0 0 1.3714 -0.5268 0.3262 O 0 0 0 0 0 0 4.5377 1.1660 2.1452 H 0 0 0 0 0 0 5.8516 0.4761 1.2312 H 0 0 0 0 0 0 5.8794 2.1797 1.6230 H 0 0 0 0 0 0 3.9429 -0.4386 -0.1310 H 0 0 0 0 0 0 3.2381 0.5317 -1.3843 H 0 0 0 0 0 0 4.3384 6.2693 -1.0215 H 0 0 0 0 0 0 4.8020 5.9460 0.6319 H 0 0 0 0 0 0 1.9542 6.1575 -1.2454 H 0 0 0 0 0 0 6.7967 4.6861 -0.4412 H 0 0 0 0 0 0 3.5079 2.9486 2.7613 H 0 0 0 0 0 0 4.5722 4.2102 2.1842 H 0 0 0 0 0 0 2.9812 4.6047 2.8085 H 0 0 0 0 0 0 0.1315 2.5979 2.1967 H 0 0 0 0 0 0 -2.2166 1.2153 0.1480 H 0 0 0 0 0 0 -1.3901 2.8623 0.0061 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 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 27 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 17 1 0 0 0 11 12 1 0 0 0 11 21 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 33 1 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 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M END > ZINC00519219 > 2_S_12_4_1_3 > 5_S_27_7_4_6 > 7_R_9_5_23_8 > 9_R_22_11_7_10 > 11_S_9_17_12_21 > 12_S_14_11_2_13 > 14_R_20_12_16_15 > 17_R_19_11_16_18 > 73.8587 > 0.000110075 > 1 > 2_S_12_4_1_3 > 5_S_27_7_4_6 > 7_R_9_5_23_8 > 9_R_22_11_7_10 > 11_S_9_17_12_21 > 12_S_14_11_2_13 > 14_R_20_12_16_15 > 17_R_19_11_16_18 > 2_S_12_4_1_3 > 5_S_27_7_4_6 > 7_R_9_5_23_8 > 9_R_22_11_7_10 > 11_S_9_17_12_21 > 12_S_14_11_2_13 > 14_R_20_12_16_15 > 17_R_19_11_16_18 > ZINC00519219-281 $$$$ ZINC00519269 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.4403 7.8283 -0.8400 C 0 0 0 0 0 0 2.1873 6.5574 -0.4476 C 0 0 0 0 0 0 1.5799 5.3585 -0.2435 C 0 0 0 0 0 0 2.2434 4.0331 0.1177 C 0 0 1 0 0 0 2.9012 3.7221 -0.6936 H 0 0 0 0 0 0 2.9872 4.0840 1.4709 C 0 0 2 0 0 0 2.2715 4.2632 2.2747 H 0 0 0 0 0 0 4.1469 5.1047 1.5975 C 0 0 2 0 0 0 3.8567 5.9113 2.2720 H 0 0 0 0 0 0 4.6062 5.7095 0.2432 C 0 0 1 0 0 0 4.7323 4.9275 -0.5062 H 0 0 0 0 0 0 3.6819 6.8321 -0.2731 C 0 0 0 0 0 0 5.8684 6.3341 0.3850 O 0 0 0 0 0 0 5.2128 4.2826 2.2856 C 0 0 0 0 0 0 6.3109 4.7107 2.9342 C 0 0 0 0 0 0 4.8197 2.8836 2.2368 C 0 0 0 0 0 0 5.4865 1.9160 2.5946 O 0 0 0 0 0 0 3.5995 2.8229 1.7154 O 0 0 0 0 0 0 1.0531 3.0849 0.1202 C 0 0 0 0 0 0 -0.1106 3.6874 -0.1410 C 0 0 0 0 0 0 0.1232 5.1005 -0.3510 C 0 0 0 0 0 0 -0.7692 5.9219 -0.5501 O 0 0 0 0 0 0 1.2444 1.5916 0.3382 C 0 0 0 0 0 0 0.0566 0.8770 0.0609 O 0 0 0 0 0 0 0.9542 8.2669 0.0321 H 0 0 0 0 0 0 2.1135 8.5765 -1.2595 H 0 0 0 0 0 0 0.6826 7.6390 -1.6003 H 0 0 0 0 0 0 4.0591 7.1877 -1.2332 H 0 0 0 0 0 0 3.7589 7.6791 0.4120 H 0 0 0 0 0 0 6.2032 6.5665 -0.4691 H 0 0 0 0 0 0 6.5555 5.7616 2.9746 H 0 0 0 0 0 0 6.9831 4.0168 3.4190 H 0 0 0 0 0 0 -1.0832 3.2237 -0.2146 H 0 0 0 0 0 0 1.5350 1.3996 1.3716 H 0 0 0 0 0 0 2.0460 1.2272 -0.3059 H 0 0 0 0 0 0 0.2018 -0.0404 0.2440 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 12 1 0 0 0 2 3 2 0 0 0 3 21 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 18 1 0 0 0 6 8 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 12 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 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 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 2 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 M END > ZINC00519269 > 4_S_6_3_19_5 > 6_R_18_8_4_7 > 8_S_6_10_14_9 > 10_R_13_8_12_11 > 23.4441 > 8.22636e-05 > 1 > 4_S_6_3_19_5 > 6_R_18_8_4_7 > 8_S_6_10_14_9 > 10_R_13_8_12_11 > 4_S_6_3_19_5 > 6_R_18_8_4_7 > 8_S_6_10_14_9 > 10_R_13_8_12_11 > ZINC00519269-282 $$$$ ZINC00519270 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.3497 3.3699 -3.5180 C 0 0 0 0 0 0 1.3190 3.1595 -2.4133 C 0 0 0 0 0 0 0.2214 2.3550 -2.4722 C 0 0 0 0 0 0 -0.7564 2.0695 -1.3194 C 0 0 2 0 0 0 -1.4384 2.9170 -1.2415 H 0 0 0 0 0 0 -0.0836 1.8583 0.0715 C 0 0 2 0 0 0 -0.2434 2.7705 0.6487 H 0 0 0 0 0 0 1.4278 1.5903 0.0527 C 0 0 1 0 0 0 1.6687 0.9341 -0.7853 H 0 0 0 0 0 0 2.2602 2.8924 -0.0545 C 0 0 1 0 0 0 3.2859 2.6266 -0.3161 H 0 0 0 0 0 0 1.6879 3.8642 -1.1135 C 0 0 0 0 0 0 2.2862 3.5842 1.1788 O 0 0 0 0 0 0 1.6334 0.7290 1.2684 C 0 0 0 0 0 0 2.7774 0.4254 1.9070 C 0 0 0 0 0 0 0.3173 0.2418 1.6765 C 0 0 0 0 0 0 0.0818 -0.5917 2.5479 O 0 0 0 0 0 0 -0.6033 0.8204 0.8905 O 0 0 0 0 0 0 -1.5751 0.9186 -1.8880 C 0 0 0 0 0 0 -1.2422 0.6061 -3.1453 C 0 0 0 0 0 0 -0.1557 1.4581 -3.5888 C 0 0 0 0 0 0 0.3535 1.3943 -4.7048 O 0 0 0 0 0 0 -2.7420 0.3189 -1.1163 C 0 0 0 0 0 0 -3.5952 -0.4167 -1.9708 O 0 0 0 0 0 0 2.6263 4.4225 -3.5816 H 0 0 0 0 0 0 3.2524 2.7972 -3.3049 H 0 0 0 0 0 0 2.0031 3.0954 -4.5110 H 0 0 0 0 0 0 0.7896 4.3530 -0.7324 H 0 0 0 0 0 0 2.3910 4.6757 -1.3051 H 0 0 0 0 0 0 2.9301 4.2768 1.1375 H 0 0 0 0 0 0 2.7726 -0.2116 2.7805 H 0 0 0 0 0 0 3.7267 0.8148 1.5738 H 0 0 0 0 0 0 -1.7120 -0.1352 -3.7745 H 0 0 0 0 0 0 -2.3786 -0.3504 -0.3368 H 0 0 0 0 0 0 -3.3126 1.1142 -0.6347 H 0 0 0 0 0 0 -4.2486 -0.8557 -1.4450 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 12 1 0 0 0 2 3 2 0 0 0 3 21 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 18 1 0 0 0 6 8 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 12 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 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 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 2 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 M END > ZINC00519270 > 4_R_6_3_19_5 > 6_R_18_8_4_7 > 8_R_6_10_14_9 > 10_R_13_8_12_11 > 31.3732 > 7.50803e-05 > 1 > 4_R_6_3_19_5 > 6_R_18_8_4_7 > 8_R_6_10_14_9 > 10_R_13_8_12_11 > 4_R_6_3_19_5 > 6_R_18_8_4_7 > 8_R_6_10_14_9 > 10_R_13_8_12_11 > ZINC00519270-283 $$$$ ZINC00537842 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.2223 2.9673 -2.2799 C 0 0 0 0 0 0 -2.8396 3.9222 -3.0070 C 0 0 0 0 0 0 -4.2843 3.9534 -2.9808 C 0 0 0 0 0 0 -4.9557 3.0740 -2.2713 N 0 0 0 0 0 0 -4.3526 2.0928 -1.5316 C 0 0 0 0 0 0 -5.0116 1.2830 -0.8867 O 0 0 0 0 0 0 -2.9421 2.0497 -1.5263 N 0 0 0 0 0 0 -2.2787 0.9473 -0.7326 C 0 0 2 0 0 0 -2.8026 0.0302 -1.0141 H 0 0 0 0 0 0 -2.3276 1.2539 0.7702 C 0 0 0 0 0 0 -0.9824 1.9051 0.9974 C 0 0 2 0 0 0 -1.0190 2.9495 0.6825 H 0 0 0 0 0 0 -0.0935 1.0902 0.0521 C 0 0 1 0 0 0 0.1287 0.1208 0.5032 H 0 0 0 0 0 0 -0.9267 0.8862 -1.0892 O 0 0 0 0 0 0 1.1991 1.8144 -0.3570 C 0 0 0 0 0 0 2.0827 0.9163 -1.0023 O 0 0 0 0 0 0 -0.5870 1.8103 2.3542 O 0 0 0 0 0 0 -4.9859 4.8629 -3.6679 N 0 0 0 0 0 0 -1.6899 5.3419 -4.1650 I 0 0 0 0 0 0 -1.1444 2.9385 -2.3067 H 0 0 0 0 0 0 -3.1801 1.8749 1.0464 H 0 0 0 0 0 0 -2.3994 0.3045 1.3029 H 0 0 0 0 0 0 0.9862 2.6683 -1.0001 H 0 0 0 0 0 0 1.6983 2.1966 0.5348 H 0 0 0 0 0 0 2.8865 1.3678 -1.2097 H 0 0 0 0 0 0 -1.2198 2.2629 2.8931 H 0 0 0 0 0 0 -5.9923 4.8187 -3.6115 H 0 0 0 0 0 0 -4.5252 5.5485 -4.2449 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00537842 > 8_S_15_7_10_9 > 11_R_18_13_10_12 > 13_S_15_11_16_14 > 2.07899 > 6.16591e-05 > 1 > 8_S_15_7_10_9 > 11_R_18_13_10_12 > 13_S_15_11_16_14 > 8_S_15_7_10_9 > 11_R_18_13_10_12 > 13_S_15_11_16_14 > ZINC00537842-284 $$$$ ZINC00541591 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.0828 1.3831 1.1370 C 0 0 0 0 0 0 4.4224 0.9390 1.2097 C 0 0 0 0 0 0 4.8279 -0.0651 0.3187 C 0 0 0 0 0 0 3.9571 -0.6102 -0.6003 C 0 0 0 0 0 0 2.6215 -0.1873 -0.6943 C 0 0 0 0 0 0 2.1783 0.8362 0.1880 C 0 0 0 0 0 0 0.8481 1.3395 0.2068 N 0 0 0 0 0 0 -0.1307 1.2293 -0.7101 C 0 0 0 0 0 0 -0.0023 0.6530 -1.7875 O 0 0 0 0 0 0 -1.4751 1.8939 -0.3796 C 0 0 1 0 0 0 -1.6163 2.6774 -1.1259 H 0 0 0 0 0 0 -2.6349 0.8962 -0.5066 C 0 0 0 0 0 0 -4.0012 1.5971 -0.4433 C 0 0 0 0 0 0 -4.8118 1.3665 -1.3375 O 0 0 0 0 0 0 -4.2927 2.3917 0.6624 N 0 0 0 0 0 0 -3.3445 2.8445 1.4127 C 0 0 0 0 0 0 -1.5445 2.7049 1.2441 S 0 0 0 0 0 0 -3.6513 3.5738 2.5336 N 0 0 0 0 0 0 4.6005 -1.5596 -1.3264 O 0 0 0 0 0 0 5.9166 -1.5917 -0.8379 C 0 0 0 0 0 0 6.0453 -0.6515 0.1980 O 0 0 0 0 0 0 2.7579 2.1560 1.8180 H 0 0 0 0 0 0 5.1151 1.3545 1.9262 H 0 0 0 0 0 0 1.9757 -0.6532 -1.4227 H 0 0 0 0 0 0 0.5951 1.8923 1.0117 H 0 0 0 0 0 0 -2.5717 0.3569 -1.4536 H 0 0 0 0 0 0 -2.5848 0.1408 0.2783 H 0 0 0 0 0 0 -2.9687 3.9706 3.1598 H 0 0 0 0 0 0 -4.6059 3.7738 2.7930 H 0 0 0 0 0 0 6.6107 -1.3471 -1.6430 H 0 0 0 0 0 0 6.1415 -2.5891 -0.4584 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00541591 > 10_R_17_8_12_11 > -16.1371 > 0.000144189 > 1 > 10_R_17_8_12_11 > 10_R_17_8_12_11 > ZINC00541591-285 $$$$ ZINC00541592 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.7830 2.2629 -1.4421 C 0 0 0 0 0 0 -2.6478 3.3801 -1.4855 C 0 0 0 0 0 0 -3.0243 3.9666 -0.2684 C 0 0 0 0 0 0 -2.5697 3.4804 0.9386 C 0 0 0 0 0 0 -1.7105 2.3727 1.0109 C 0 0 0 0 0 0 -1.3174 1.7474 -0.1979 C 0 0 0 0 0 0 -0.4317 0.6419 -0.0918 N 0 0 0 0 0 0 -0.1846 -0.3468 -0.9702 C 0 0 0 0 0 0 -0.7279 -0.4497 -2.0676 O 0 0 0 0 0 0 0.8272 -1.4238 -0.5454 C 0 0 2 0 0 0 1.4028 -1.6570 -1.4415 H 0 0 0 0 0 0 0.1260 -2.7105 -0.0856 C 0 0 0 0 0 0 -0.6253 -2.5563 1.2511 C 0 0 0 0 0 0 -1.7745 -2.9850 1.3156 O 0 0 0 0 0 0 0.0388 -2.0052 2.3446 N 0 0 0 0 0 0 1.1443 -1.3571 2.1947 C 0 0 0 0 0 0 2.0372 -0.8853 0.6916 S 0 0 0 0 0 0 1.8104 -0.8798 3.2941 N 0 0 0 0 0 0 -3.0777 4.2284 1.9509 O 0 0 0 0 0 0 -3.8821 5.2048 1.3398 C 0 0 0 0 0 0 -3.8327 5.0349 -0.0536 O 0 0 0 0 0 0 -1.4835 1.8189 -2.3796 H 0 0 0 0 0 0 -3.0067 3.7726 -2.4251 H 0 0 0 0 0 0 -1.3744 2.0138 1.9723 H 0 0 0 0 0 0 0.0282 0.5303 0.7997 H 0 0 0 0 0 0 -0.5794 -3.0392 -0.8513 H 0 0 0 0 0 0 0.8523 -3.5166 0.0186 H 0 0 0 0 0 0 2.7070 -0.4188 3.2562 H 0 0 0 0 0 0 1.4905 -1.0630 4.2341 H 0 0 0 0 0 0 -3.5155 6.1982 1.6007 H 0 0 0 0 0 0 -4.9116 5.0982 1.6840 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00541592 > 10_S_17_8_12_11 > -18.0192 > 0.000138088 > 1 > 10_S_17_8_12_11 > 10_S_17_8_12_11 > ZINC00541592-286 $$$$ ZINC00545407 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 4.0755 -0.3066 -0.0836 C 0 0 0 0 0 0 2.6701 0.2493 -0.0432 C 0 0 0 0 0 0 2.4241 1.6288 -0.0305 C 0 0 0 0 0 0 1.0768 2.0117 0.0035 C 0 0 0 0 0 0 0.0836 1.1063 0.0252 N 0 0 0 0 0 0 0.4267 -0.1777 0.0119 C 0 0 0 0 0 0 1.6694 -0.6429 -0.0265 N 0 0 0 0 0 0 -0.6488 -1.0384 0.0320 N 0 0 0 0 0 0 -0.9147 -2.3963 0.0510 C 0 0 0 0 0 0 0.0813 -3.2797 0.0775 N 0 0 0 0 0 0 -0.3455 -4.5229 0.0943 C 0 0 0 0 0 0 -1.5863 -4.9698 0.0718 N 0 0 0 0 0 0 -2.4492 -3.9738 0.0549 C 0 0 0 0 0 0 -2.2177 -2.6751 0.0352 N 0 0 0 0 0 0 -3.7620 -4.3348 0.0429 N 0 0 0 0 0 0 0.6252 -5.4765 0.1245 N 0 0 0 0 0 0 0.6684 3.4675 0.0255 C 0 0 0 0 0 0 4.4249 -0.3636 -1.1140 H 0 0 0 0 0 0 4.7577 0.3268 0.4827 H 0 0 0 0 0 0 4.1063 -1.3087 0.3454 H 0 0 0 0 0 0 3.2260 2.3520 -0.0453 H 0 0 0 0 0 0 -1.5009 -0.5120 0.0396 H 0 0 0 0 0 0 -4.4385 -3.6258 -0.1848 H 0 0 0 0 0 0 -3.9742 -5.2998 -0.1480 H 0 0 0 0 0 0 0.3541 -6.4189 -0.0986 H 0 0 0 0 0 0 1.5631 -5.1711 -0.0772 H 0 0 0 0 0 0 0.5693 3.8117 1.0546 H 0 0 0 0 0 0 1.4103 4.0864 -0.4785 H 0 0 0 0 0 0 -0.2887 3.6071 -0.4777 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC00545407 > -289.094 > 0.000295752 > 1 > ZINC00545407-287 $$$$ ZINC00546731 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.8911 1.4014 -1.4886 C 0 0 0 0 0 0 -2.7014 1.8295 -0.6159 C 0 0 2 0 0 0 -2.9746 2.7357 -0.0719 H 0 0 0 0 0 0 -1.3360 1.9977 -1.3223 C 0 0 1 0 0 0 -0.3430 1.7378 -0.1760 C 0 0 0 0 0 0 -1.1984 1.1895 0.9695 C 0 0 0 0 0 0 -2.4269 0.8339 0.3545 O 0 0 0 0 0 0 -1.1265 0.9961 -2.4371 C 0 0 0 0 0 0 -1.1093 -0.3734 -2.4973 C 0 0 0 0 0 0 -0.8636 -0.6850 -3.8177 N 0 0 0 0 0 0 -0.7937 -1.6372 -4.1559 H 0 0 0 0 0 0 -0.7215 0.3926 -4.6185 N 0 0 0 0 0 0 -0.8835 1.3920 -3.7722 C 0 0 0 0 0 0 -0.8036 2.6853 -4.2080 O 0 0 0 0 0 0 -0.9482 3.6664 -3.2489 C 0 0 0 0 0 0 -1.1852 3.4071 -1.9306 C 0 0 0 0 0 0 -1.3297 4.4903 -1.0087 C 0 0 0 0 0 0 -1.4318 5.3596 -0.2501 N 0 0 0 0 0 0 -0.8238 4.9306 -3.8025 N 0 0 0 0 0 0 -1.3061 -1.4364 -1.4621 C 0 0 0 0 0 0 -1.0849 -2.6908 -2.0957 O 0 0 0 0 0 0 -1.2600 -3.7801 -1.2057 C 0 0 0 0 0 0 -3.7397 0.4277 -1.9519 H 0 0 0 0 0 0 -4.7992 1.3349 -0.8898 H 0 0 0 0 0 0 -4.0709 2.1245 -2.2843 H 0 0 0 0 0 0 0.4321 1.0268 -0.4653 H 0 0 0 0 0 0 0.1753 2.6384 0.1550 H 0 0 0 0 0 0 -0.7394 0.3340 1.4656 H 0 0 0 0 0 0 -1.3798 1.9609 1.7199 H 0 0 0 0 0 0 -0.8864 5.7905 -3.2725 H 0 0 0 0 0 0 -0.6417 5.0405 -4.7918 H 0 0 0 0 0 0 -0.6063 -1.2960 -0.6376 H 0 0 0 0 0 0 -2.3185 -1.3881 -1.0594 H 0 0 0 0 0 0 -1.0801 -4.7172 -1.7327 H 0 0 0 0 0 0 -0.5604 -3.7249 -0.3705 H 0 0 0 0 0 0 -2.2761 -3.8076 -0.8096 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 7 1 0 0 0 2 4 1 0 0 0 4 16 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 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 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 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 3 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 > ZINC00546731 > 2_R_7_4_1_3 > 4_R_2_8_16_5 > 46.1449 > 0.000134837 > 1 > 2_R_7_4_1_3 > 4_R_2_8_16_5 > 2_R_7_4_1_3 > 4_R_2_8_16_5 > ZINC00546731-288 $$$$ ZINC00546731 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.8861 1.3810 -1.5067 C 0 0 0 0 0 0 -2.6886 1.7937 -0.6373 C 0 0 2 0 0 0 -2.9629 2.6841 -0.0684 H 0 0 0 0 0 0 -1.3316 1.9913 -1.3534 C 0 0 1 0 0 0 -0.3195 1.6786 -0.2374 C 0 0 0 0 0 0 -1.1643 1.1332 0.9167 C 0 0 0 0 0 0 -2.3970 0.7804 0.3087 O 0 0 0 0 0 0 -1.1394 1.0529 -2.5293 C 0 0 0 0 0 0 -1.1294 -0.3767 -2.6605 C 0 0 0 0 0 0 -0.9258 -0.7603 -3.9268 N 0 0 0 0 0 0 -0.6262 0.3968 -5.6301 H 0 0 0 0 0 0 -0.7938 0.3807 -4.6339 N 0 0 0 0 0 0 -0.9209 1.4568 -3.8057 C 0 0 0 0 0 0 -0.8425 2.7567 -4.1739 O 0 0 0 0 0 0 -0.9665 3.7239 -3.2009 C 0 0 0 0 0 0 -1.1869 3.4254 -1.8916 C 0 0 0 0 0 0 -1.3137 4.4716 -0.9257 C 0 0 0 0 0 0 -1.3988 5.3271 -0.1497 N 0 0 0 0 0 0 -0.8411 4.9981 -3.7274 N 0 0 0 0 0 0 -1.3346 -1.4217 -1.5855 C 0 0 0 0 0 0 -1.0309 -2.7402 -2.0249 O 0 0 0 0 0 0 -1.2573 -3.7170 -1.0250 C 0 0 0 0 0 0 -3.7339 0.4240 -2.0031 H 0 0 0 0 0 0 -4.7850 1.2871 -0.8977 H 0 0 0 0 0 0 -4.0840 2.1270 -2.2764 H 0 0 0 0 0 0 0.4209 0.9454 -0.5598 H 0 0 0 0 0 0 0.2409 2.5531 0.0951 H 0 0 0 0 0 0 -0.7022 0.2777 1.4101 H 0 0 0 0 0 0 -1.3389 1.9057 1.6677 H 0 0 0 0 0 0 -0.8942 5.8422 -3.1710 H 0 0 0 0 0 0 -0.6724 5.1401 -4.7143 H 0 0 0 0 0 0 -0.7085 -1.1908 -0.7243 H 0 0 0 0 0 0 -2.3689 -1.3905 -1.2421 H 0 0 0 0 0 0 -1.0064 -4.7034 -1.4150 H 0 0 0 0 0 0 -0.6371 -3.5353 -0.1463 H 0 0 0 0 0 0 -2.3040 -3.7338 -0.7183 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 7 1 0 0 0 2 4 1 0 0 0 4 16 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 8 9 1 0 0 0 8 13 2 0 0 0 9 20 1 0 0 0 9 10 2 0 0 0 10 12 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 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 3 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 > ZINC00546731 > 2_R_7_4_1_3 > 4_R_2_8_16_5 > 53.986 > 7.30937e-05 > 1 > 2_R_7_4_1_3 > 4_R_2_8_16_5 > 2_R_7_4_1_3 > 4_R_2_8_16_5 > ZINC00546731-289 $$$$ ZINC00547854 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.4186 1.4215 0.0379 C 0 0 0 0 0 0 -1.1731 2.1014 0.0191 O 0 0 0 0 0 0 -0.0110 1.3588 0.0060 C 0 0 0 0 0 0 0.0077 -0.0594 0.0041 C 0 0 0 0 0 0 1.2227 -0.7744 -0.0095 C 0 0 0 0 0 0 2.4421 -0.0211 -0.0220 C 0 0 0 0 0 0 2.4373 1.3821 -0.0204 C 0 0 0 0 0 0 1.2061 2.0818 -0.0063 C 0 0 0 0 0 0 1.1141 3.4576 -0.0039 O 0 0 0 0 0 0 2.3106 4.2201 -0.0111 C 0 0 0 0 0 0 3.4800 -0.9503 -0.0357 N 0 0 0 0 0 0 4.4765 -0.7826 -0.0466 H 0 0 0 0 0 0 2.9557 -2.2271 -0.0293 C 0 0 0 0 0 0 1.6131 -2.1490 -0.0158 C 0 0 0 0 0 0 0.8739 -3.3503 -0.0142 N 0 0 0 0 0 0 -0.1347 -3.3191 -0.0148 H 0 0 0 0 0 0 1.4826 -4.5633 -0.0264 C 0 0 0 0 0 0 0.8021 -5.5874 -0.0572 O 0 0 0 0 0 0 2.8604 -4.5920 -0.0192 N 0 0 0 0 0 0 3.6788 -3.4991 -0.0436 C 0 0 0 0 0 0 4.9115 -3.5274 -0.0889 O 0 0 0 0 0 0 3.4692 -5.8529 -0.0132 N 0 0 0 0 0 0 -2.5220 0.8036 0.9307 H 0 0 0 0 0 0 -3.2259 2.1536 0.0493 H 0 0 0 0 0 0 -2.5483 0.8025 -0.8507 H 0 0 0 0 0 0 -0.9034 -0.6327 0.0133 H 0 0 0 0 0 0 3.3812 1.9003 -0.0303 H 0 0 0 0 0 0 2.0595 5.2807 -0.0055 H 0 0 0 0 0 0 2.9157 4.0201 0.8740 H 0 0 0 0 0 0 2.9011 4.0260 -0.9073 H 0 0 0 0 0 0 2.7804 -6.5344 -0.3315 H 0 0 0 0 0 0 4.2600 -5.8371 -0.6545 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC00547854 > 1.8274 > 0.000135122 > 1 > ZINC00547854-290 $$$$ ZINC00551407 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.1570 -1.9516 -3.1384 C 0 0 0 0 0 0 -0.1683 -1.1390 -1.9872 C 0 0 0 0 0 0 -1.3560 -0.4861 -1.6061 C 0 0 0 0 0 0 -2.5335 -0.6400 -2.3634 C 0 0 0 0 0 0 -2.5199 -1.4511 -3.5156 C 0 0 0 0 0 0 -1.3325 -2.1065 -3.9019 C 0 0 0 0 0 0 -1.3212 -2.8778 -4.9950 N 0 0 0 0 0 0 -1.3536 0.5460 -0.1391 S 0 0 0 0 0 0 -0.5615 -0.1184 0.9054 O 0 0 0 0 0 0 -2.7242 0.9993 0.1413 O 0 0 0 0 0 0 -0.4588 1.9191 -0.6067 N 0 0 0 0 0 0 -0.8366 2.7779 -1.6320 C 0 0 0 0 0 0 -1.4730 2.4067 -2.6152 O 0 0 0 0 0 0 -0.4505 4.2569 -1.4416 C 0 0 1 0 0 0 0.3127 4.5179 -2.1755 H 0 0 0 0 0 0 -1.6569 5.2089 -1.5317 C 0 0 0 0 0 0 -2.1118 5.3976 -0.0880 C 0 0 0 0 0 0 -0.8587 5.0520 0.6924 C 0 0 0 0 0 0 -0.7106 5.2790 1.8869 O 0 0 0 0 0 0 0.0335 4.4784 -0.1196 O 0 0 0 0 0 0 0.7570 -2.4510 -3.4251 H 0 0 0 0 0 0 0.7230 -1.0150 -1.3903 H 0 0 0 0 0 0 -3.4358 -0.1286 -2.0624 H 0 0 0 0 0 0 -3.4252 -1.5603 -4.0949 H 0 0 0 0 0 0 -0.5017 -3.4002 -5.2698 H 0 0 0 0 0 0 -2.1578 -3.0420 -5.5366 H 0 0 0 0 0 0 0.0101 2.3164 0.2045 H 0 0 0 0 0 0 -1.3446 6.1656 -1.9517 H 0 0 0 0 0 0 -2.4594 4.8245 -2.1633 H 0 0 0 0 0 0 -2.4471 6.4139 0.1192 H 0 0 0 0 0 0 -2.9039 4.6985 0.1823 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M END > ZINC00551407 > 14_R_20_12_16_15 > -47.2569 > 8.72796e-05 > 1 > 14_R_20_12_16_15 > 14_R_20_12_16_15 > ZINC00551407-291 $$$$ ZINC00551408 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 4.9365 5.0052 0.4790 C 0 0 0 0 0 0 3.6345 5.4685 0.2063 C 0 0 0 0 0 0 2.7463 5.7166 1.2704 C 0 0 0 0 0 0 3.1500 5.5157 2.6040 C 0 0 0 0 0 0 4.4538 5.0556 2.8752 C 0 0 0 0 0 0 5.3445 4.7977 1.8127 C 0 0 0 0 0 0 6.5768 4.3466 2.0698 N 0 0 0 0 0 0 1.0633 6.2156 0.9115 S 0 0 0 0 0 0 1.0877 7.0722 -0.2826 O 0 0 0 0 0 0 0.3963 6.6623 2.1428 O 0 0 0 0 0 0 0.3642 4.7416 0.4136 N 0 0 0 0 0 0 0.3777 3.5831 1.1826 C 0 0 0 0 0 0 0.4319 3.5861 2.4097 O 0 0 0 0 0 0 0.4628 2.2748 0.3725 C 0 0 2 0 0 0 -0.5430 1.8834 0.2171 H 0 0 0 0 0 0 1.3886 1.2175 1.0047 C 0 0 0 0 0 0 2.7635 1.5005 0.4057 C 0 0 0 0 0 0 2.4065 2.2215 -0.8796 C 0 0 0 0 0 0 3.2098 2.4805 -1.7677 O 0 0 0 0 0 0 1.1069 2.5338 -0.8726 O 0 0 0 0 0 0 5.6085 4.8051 -0.3435 H 0 0 0 0 0 0 3.3109 5.6212 -0.8131 H 0 0 0 0 0 0 2.4505 5.6963 3.4080 H 0 0 0 0 0 0 4.7541 4.8948 3.9005 H 0 0 0 0 0 0 7.2720 4.3049 1.3377 H 0 0 0 0 0 0 6.9400 4.3494 3.0126 H 0 0 0 0 0 0 0.4690 4.6391 -0.5931 H 0 0 0 0 0 0 1.0582 0.2186 0.7181 H 0 0 0 0 0 0 1.4035 1.2496 2.0950 H 0 0 0 0 0 0 3.3539 2.1648 1.0378 H 0 0 0 0 0 0 3.3343 0.5921 0.2128 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M END > ZINC00551408 > 14_S_20_12_16_15 > -48.4125 > 5.9097e-05 > 1 > 14_S_20_12_16_15 > 14_S_20_12_16_15 > ZINC00551408-292 $$$$ ZINC00592086 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.1947 1.3302 -0.0444 C 0 0 0 0 0 0 0.7600 2.2869 0.0153 C 0 0 0 0 0 0 2.1717 1.9312 0.0926 C 0 0 0 0 0 0 3.1122 2.7182 0.1510 O 0 0 0 0 0 0 2.4145 0.5620 0.0983 N 0 0 0 0 0 0 3.3756 0.2658 0.1512 H 0 0 0 0 0 0 1.4524 -0.4374 0.0386 C 0 0 0 0 0 0 1.8131 -1.6096 0.0553 O 0 0 0 0 0 0 0.0971 -0.0286 -0.0362 N 0 0 0 0 0 0 -0.9435 -1.0437 -0.0980 C 0 0 1 0 0 0 -1.8745 -0.4944 -0.2466 H 0 0 0 0 0 0 -0.8496 -2.0331 -1.2745 C 0 0 0 0 0 0 -0.9197 -3.3184 -0.6790 O 0 0 0 0 0 0 -1.6285 -3.2292 0.5508 C 0 0 2 0 0 0 -2.6979 -3.1378 0.3504 H 0 0 0 0 0 0 -1.0987 -1.9193 1.1548 C 0 0 2 0 0 0 -0.1226 -2.1219 1.5950 H 0 0 0 0 0 0 -2.0068 -1.2797 2.2250 C 0 0 0 0 0 0 -1.9229 -1.9778 3.4514 O 0 0 0 0 0 0 -1.3284 -4.4860 1.3841 C 0 0 0 0 0 0 -2.1743 -5.5452 0.9767 O 0 0 0 0 0 0 0.1836 4.3691 -0.0021 I 0 0 0 0 0 0 -1.2225 1.6565 -0.0995 H 0 0 0 0 0 0 -1.6979 -1.9082 -1.9489 H 0 0 0 0 0 0 0.0554 -1.9413 -1.8751 H 0 0 0 0 0 0 -1.6963 -0.2493 2.4037 H 0 0 0 0 0 0 -3.0439 -1.2486 1.8875 H 0 0 0 0 0 0 -2.4979 -1.5711 4.0840 H 0 0 0 0 0 0 -0.2797 -4.7699 1.2859 H 0 0 0 0 0 0 -1.5127 -4.3063 2.4427 H 0 0 0 0 0 0 -1.8544 -6.3462 1.3615 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC00592086 > 10_R_9_12_16_11 > 14_R_13_20_16_15 > 16_S_14_18_10_17 > 2.92103 > 0.000104304 > 1 > 10_R_9_12_16_11 > 14_R_13_20_16_15 > 16_S_14_18_10_17 > 10_R_9_12_16_11 > 14_R_13_20_16_15 > 16_S_14_18_10_17 > ZINC00592086-293 $$$$ ZINC00592087 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.7338 -1.7666 2.7218 C 0 0 0 0 0 0 0.3977 -2.2375 3.9414 C 0 0 0 0 0 0 -0.1062 -1.2897 4.9069 C 0 0 0 0 0 0 -0.2242 -0.0213 4.5891 N 0 0 0 0 0 0 0.1119 0.4796 3.3599 C 0 0 0 0 0 0 -0.0133 1.6753 3.1167 O 0 0 0 0 0 0 0.6084 -0.4246 2.3887 N 0 0 0 0 0 0 0.9978 -0.0177 1.0213 C 0 0 1 0 0 0 1.3096 -0.8910 0.4470 H 0 0 0 0 0 0 -0.1360 0.6130 0.2079 C 0 0 0 0 0 0 0.5694 1.3069 -0.8059 O 0 0 0 0 0 0 1.7178 1.9266 -0.2248 C 0 0 2 0 0 0 2.5068 1.9862 -0.9764 H 0 0 0 0 0 0 2.1376 1.0109 0.9448 C 0 0 2 0 0 0 2.1849 1.6056 1.8574 H 0 0 0 0 0 0 3.5142 0.3503 0.7458 C 0 0 0 0 0 0 4.5407 1.3173 0.8467 O 0 0 0 0 0 0 1.3319 3.3465 0.2201 C 0 0 0 0 0 0 1.0132 4.0742 -0.9460 O 0 0 0 0 0 0 -0.4668 -1.6576 6.1415 N 0 0 0 0 0 0 0.6122 -4.3379 4.4123 I 0 0 0 0 0 0 1.1097 -2.4743 1.9985 H 0 0 0 0 0 0 -0.7432 1.3212 0.7701 H 0 0 0 0 0 0 -0.8070 -0.1332 -0.2183 H 0 0 0 0 0 0 3.6781 -0.4090 1.5115 H 0 0 0 0 0 0 3.5698 -0.1471 -0.2239 H 0 0 0 0 0 0 5.3796 0.9055 0.6984 H 0 0 0 0 0 0 0.4855 3.3430 0.9081 H 0 0 0 0 0 0 2.1651 3.8320 0.7303 H 0 0 0 0 0 0 0.4422 3.5140 -1.4548 H 0 0 0 0 0 0 -0.8087 -0.9404 6.7645 H 0 0 0 0 0 0 -0.3998 -2.6168 6.4438 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00592087 > 8_R_7_10_14_9 > 12_R_11_18_14_13 > 14_S_12_16_8_15 > 1.46373 > 7.14853e-05 > 1 > 8_R_7_10_14_9 > 12_R_11_18_14_13 > 14_S_12_16_8_15 > 8_R_7_10_14_9 > 12_R_11_18_14_13 > 14_S_12_16_8_15 > ZINC00592087-294 $$$$ ZINC00593850 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.0052 1.8442 -0.6899 C 0 0 0 0 0 0 -0.1273 1.1183 -0.5454 C 0 0 0 0 0 0 -0.1196 -0.1449 0.1827 C 0 0 0 0 0 0 -1.0877 -0.8767 0.3702 O 0 0 0 0 0 0 1.1248 -0.5039 0.6899 N 0 0 0 0 0 0 1.1798 -1.3695 1.2009 H 0 0 0 0 0 0 2.2989 0.2251 0.5549 C 0 0 0 0 0 0 3.3332 -0.2051 1.0587 O 0 0 0 0 0 0 2.2276 1.4428 -0.1647 N 0 0 0 0 0 0 3.4553 2.2041 -0.3015 C 0 0 2 0 0 0 4.2197 1.4834 -0.6055 H 0 0 0 0 0 0 3.9037 2.9009 1.0057 C 0 0 0 0 0 0 4.8327 4.0491 0.5614 C 0 0 2 0 0 0 4.7821 4.9097 1.2304 H 0 0 0 0 0 0 4.3513 4.4315 -0.8343 C 0 0 1 0 0 0 3.5011 3.3025 -1.3505 C 0 0 2 0 0 0 3.6402 2.9827 -2.3814 H 0 0 0 0 0 0 2.8804 4.6608 -1.1173 C 0 0 0 0 0 0 5.3391 5.2158 -1.6896 C 0 0 0 0 0 0 5.2887 6.5879 -1.3445 O 0 0 0 0 0 0 6.1510 3.5295 0.5342 O 0 0 0 0 0 0 -1.9722 1.8424 -1.4058 I 0 0 0 0 0 0 0.9274 2.7675 -1.2404 H 0 0 0 0 0 0 3.0330 3.3243 1.5084 H 0 0 0 0 0 0 4.3724 2.2152 1.7128 H 0 0 0 0 0 0 2.6269 5.2554 -1.9925 H 0 0 0 0 0 0 2.2207 4.7969 -0.2632 H 0 0 0 0 0 0 6.3523 4.8292 -1.5758 H 0 0 0 0 0 0 5.0773 5.1054 -2.7425 H 0 0 0 0 0 0 5.9906 7.0368 -1.7919 H 0 0 0 0 0 0 6.4176 3.3319 1.4199 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 1 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC00593850 > 10_R_9_16_12_11 > 13_R_21_15_12_14 > 15_R_13_19_16_18 > 16_S_10_15_18_17 > 19.4878 > 7.9128e-05 > 1 > 10_R_9_16_12_11 > 13_R_21_15_12_14 > 15_R_13_19_16_18 > 16_S_10_15_18_17 > 10_R_9_16_12_11 > 13_R_21_15_12_14 > 15_R_13_19_16_18 > 16_S_10_15_18_17 > ZINC00593850-295 $$$$ ZINC00596172 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 4.8397 2.4645 -0.8521 C 0 0 0 0 0 0 3.6156 2.1972 -0.3455 C 0 0 0 0 0 0 3.3413 1.0137 0.3241 N 0 0 0 0 0 0 4.3603 0.0616 0.5169 C 0 0 0 0 0 0 4.1469 -0.9783 1.1361 O 0 0 0 0 0 0 5.5929 0.3458 -0.0024 N 0 0 0 0 0 0 5.8567 1.4576 -0.6515 C 0 0 0 0 0 0 7.1019 1.6200 -1.1132 N 0 0 0 0 0 0 1.9867 0.6989 0.9088 C 0 0 2 0 0 0 2.1650 0.4909 1.9669 H 0 0 0 0 0 0 1.2839 -0.4586 0.1721 C 0 0 1 0 0 0 1.4765 -1.4157 0.6588 H 0 0 0 0 0 0 -0.1578 -0.0018 0.2072 C 0 0 0 0 0 0 -0.0332 1.5167 0.0733 C 0 0 1 0 0 0 -0.8947 2.0000 0.5364 H 0 0 0 0 0 0 1.1550 1.8225 0.8031 O 0 0 0 0 0 0 0.1099 1.9973 -1.3853 C 0 0 0 0 0 0 -0.1290 3.3882 -1.4541 O 0 0 0 0 0 0 1.6841 -0.5386 -1.1020 F 0 0 0 0 0 0 5.0102 3.3951 -1.3728 H 0 0 0 0 0 0 2.8462 2.9431 -0.4793 H 0 0 0 0 0 0 7.7602 0.8759 -0.9360 H 0 0 0 0 0 0 7.3781 2.4493 -1.6127 H 0 0 0 0 0 0 -0.5954 -0.2472 1.1754 H 0 0 0 0 0 0 -0.7752 -0.4605 -0.5653 H 0 0 0 0 0 0 1.0906 1.7645 -1.8003 H 0 0 0 0 0 0 -0.6290 1.5014 -2.0162 H 0 0 0 0 0 0 -0.0449 3.6684 -2.3528 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC00596172 > 9_S_16_3_11_10 > 11_R_19_9_13_12 > 14_R_16_17_13_15 > -16.661 > 0.000105922 > 1 > 9_S_16_3_11_10 > 11_R_19_9_13_12 > 14_R_16_17_13_15 > 9_S_16_3_11_10 > 11_R_19_9_13_12 > 14_R_16_17_13_15 > ZINC00596172-296 $$$$ ZINC00613507 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 0.0177 0.0864 -0.1175 C 0 0 0 0 0 0 0.0217 1.5007 -0.0408 C 0 0 0 0 0 0 1.2760 2.1240 0.0655 C 0 0 0 0 0 0 2.4573 1.4099 0.0967 C 0 0 0 0 0 0 2.4880 0.0091 0.0236 C 0 0 0 0 0 0 1.2364 -0.6426 -0.0853 C 0 0 0 0 0 0 1.1836 -2.4258 -0.1997 S 0 0 0 0 0 0 2.5331 -2.9560 0.0413 O 0 0 0 0 0 0 0.0298 -2.9173 0.5654 O 0 0 0 0 0 0 0.8193 -2.6820 -1.8560 N 0 0 1 0 0 0 1.8178 -2.3264 -2.8641 C 0 0 0 0 0 0 1.8595 -3.1072 -4.1558 C 0 0 0 0 0 0 2.9633 -3.2720 -3.1359 C 0 0 0 0 0 0 3.4841 2.3517 0.2054 N 0 0 0 0 0 0 4.4671 2.1367 0.2556 H 0 0 0 0 0 0 2.9640 3.5887 0.2400 C 0 0 0 0 0 0 3.5924 4.6338 0.3294 O 0 0 0 0 0 0 1.6293 3.4716 0.1564 N 0 0 0 0 0 0 0.9808 4.2423 0.1613 H 0 0 0 0 0 0 -0.9146 -0.4540 -0.2002 H 0 0 0 0 0 0 -0.8971 2.0685 -0.0631 H 0 0 0 0 0 0 3.4109 -0.5519 0.0467 H 0 0 0 0 0 0 0.4850 -3.6373 -1.9652 H 0 0 0 0 0 0 2.0090 -1.2549 -2.8899 H 0 0 0 0 0 0 1.1657 -3.9365 -4.2814 H 0 0 0 0 0 0 2.0977 -2.5604 -5.0665 H 0 0 0 0 0 0 3.9320 -2.8324 -3.3665 H 0 0 0 0 0 0 3.0005 -4.2035 -2.5734 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 18 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 M END > ZINC00613507 > -7.71773 > 7.83376e-05 > 1 > 10_R_7_11_23 > 10_R_7_11_23 > ZINC00613507-297 $$$$ ZINC00615325 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 2.9852 -2.3333 -1.2572 C 0 0 0 0 0 0 1.6235 -1.9880 -1.8477 C 0 0 0 0 0 0 1.2300 -2.6349 -2.8134 O 0 0 0 0 0 0 0.9781 -0.9748 -1.2270 N 0 0 0 0 0 0 -0.2405 -0.3998 -1.4462 C 0 0 0 0 0 0 -1.3804 -0.7888 -2.6141 S 0 0 0 0 0 0 -0.3836 0.6093 -0.5400 N 0 0 0 0 0 0 -1.5159 1.4334 -0.2954 C 0 0 0 0 0 0 -1.3267 2.8318 -0.2441 C 0 0 0 0 0 0 -2.4114 3.6830 0.0478 C 0 0 0 0 0 0 -3.6820 3.1338 0.3023 C 0 0 0 0 0 0 -3.8777 1.7398 0.2788 C 0 0 0 0 0 0 -2.7916 0.8894 -0.0103 C 0 0 0 0 0 0 -5.0423 4.2333 0.6868 S 0 0 0 0 0 0 -5.0294 5.3756 -0.2352 O 0 0 0 0 0 0 -6.2539 3.4324 0.9030 O 0 0 0 0 0 0 -4.6061 4.8377 2.2128 N 0 0 0 0 0 0 2.8880 -2.6351 -0.2145 H 0 0 0 0 0 0 3.4357 -3.1609 -1.8065 H 0 0 0 0 0 0 3.6604 -1.4801 -1.3209 H 0 0 0 0 0 0 1.5035 -0.6052 -0.4569 H 0 0 0 0 0 0 0.4387 0.8889 -0.0326 H 0 0 0 0 0 0 -0.3567 3.2637 -0.4433 H 0 0 0 0 0 0 -2.2847 4.7557 0.0763 H 0 0 0 0 0 0 -4.8566 1.3289 0.4789 H 0 0 0 0 0 0 -2.9477 -0.1802 -0.0238 H 0 0 0 0 0 0 -4.7972 4.1209 2.9088 H 0 0 0 0 0 0 -5.1694 5.6662 2.3918 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC00615325 > -16.2105 > 0.000128368 > 1 > ZINC00615325-298 $$$$ ZINC00619532 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 -1.9176 2.6870 -1.0025 C 0 0 0 0 0 0 -3.2531 3.0368 -0.7183 C 0 0 0 0 0 0 -3.8916 2.4912 0.4108 C 0 0 0 0 0 0 -3.2080 1.6000 1.2573 C 0 0 0 0 0 0 -1.8735 1.2494 0.9715 C 0 0 0 0 0 0 -1.2147 1.7962 -0.1524 C 0 0 0 0 0 0 0.1251 1.3839 -0.3820 N 0 0 0 0 0 0 1.0821 1.9477 -1.1396 C 0 0 0 0 0 0 0.9396 2.9807 -1.7886 O 0 0 0 0 0 0 2.4391 1.2391 -1.1651 C 0 0 0 0 0 0 2.6204 -0.1920 -0.0500 S 0 0 0 0 0 0 -5.5823 2.9357 0.7979 S 0 0 0 0 0 0 -6.0442 3.9390 -0.1697 O 0 0 0 0 0 0 -6.3580 1.7193 1.0705 O 0 0 0 0 0 0 -5.4206 3.7516 2.2789 N 0 0 0 0 0 0 -1.4573 3.1094 -1.8834 H 0 0 0 0 0 0 -3.7892 3.7165 -1.3646 H 0 0 0 0 0 0 -3.7185 1.1915 2.1176 H 0 0 0 0 0 0 -1.3606 0.5615 1.6283 H 0 0 0 0 0 0 0.4444 0.5733 0.1308 H 0 0 0 0 0 0 2.6324 0.9122 -2.1871 H 0 0 0 0 0 0 3.2097 1.9704 -0.9196 H 0 0 0 0 0 0 3.8847 -0.4684 -0.3848 H 0 0 0 0 0 0 -5.0299 4.6735 2.0985 H 0 0 0 0 0 0 -6.3455 3.8318 2.6952 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 M END > ZINC00619532 > -22.4416 > 8.22553e-05 > 1 > ZINC00619532-299 $$$$ ZINC00619763 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 2.9331 -1.6409 1.8299 C 0 0 0 0 0 0 1.6129 -1.5970 1.3249 C 0 0 0 0 0 0 1.1585 -0.3874 0.7797 C 0 0 0 0 0 0 1.9635 0.7301 0.7319 C 0 0 0 0 0 0 3.2769 0.7145 1.2255 C 0 0 0 0 0 0 3.7751 -0.4907 1.7856 C 0 0 0 0 0 0 5.1723 -0.5091 2.3113 C 0 0 0 0 0 0 5.9057 0.4796 2.2768 O 0 0 0 0 0 0 5.6744 -1.8274 2.9080 C 0 0 0 0 0 0 7.3845 -1.7508 3.5206 S 0 0 0 0 0 0 7.6885 -3.3649 4.1355 C 0 0 0 0 0 0 8.8937 -3.6801 4.6821 N 0 0 0 0 0 0 8.6412 -4.9423 4.9805 C 0 0 0 0 0 0 7.4093 -5.3422 4.6464 N 0 0 0 0 0 0 6.9977 -6.2542 4.7768 H 0 0 0 0 0 0 6.7492 -4.3045 4.0781 N 0 0 0 0 0 0 9.5373 -5.7994 5.5805 N 0 0 0 0 0 0 1.2836 1.7555 0.1600 O 0 0 0 0 0 0 0.0131 1.2461 -0.1544 C 0 0 0 0 0 0 -0.0527 -0.1007 0.2398 O 0 0 0 0 0 0 3.2787 -2.5743 2.2487 H 0 0 0 0 0 0 0.9695 -2.4639 1.3550 H 0 0 0 0 0 0 3.8861 1.6063 1.1750 H 0 0 0 0 0 0 5.0249 -2.1153 3.7340 H 0 0 0 0 0 0 5.6143 -2.6078 2.1501 H 0 0 0 0 0 0 10.4582 -5.4575 5.8169 H 0 0 0 0 0 0 9.3353 -6.7610 5.8042 H 0 0 0 0 0 0 -0.1552 1.3220 -1.2293 H 0 0 0 0 0 0 -0.7510 1.8197 0.3717 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00619763 > -8.21839 > 9.88867e-05 > 1 > ZINC00619763-300 $$$$ ZINC00812230 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 6.2766 4.6465 -7.7250 C 0 0 0 0 0 0 7.0504 4.8483 -6.4268 C 0 0 0 0 0 0 8.2378 5.1624 -6.4898 O 0 0 0 0 0 0 6.3183 4.6524 -5.1421 C 0 0 0 0 0 0 7.0069 4.8290 -3.9214 C 0 0 0 0 0 0 6.3466 4.6501 -2.6901 C 0 0 0 0 0 0 4.9837 4.2936 -2.6524 C 0 0 0 0 0 0 4.2907 4.1145 -3.8712 C 0 0 0 0 0 0 4.9507 4.2916 -5.1035 C 0 0 0 0 0 0 4.3966 4.1365 -1.4480 N 0 0 0 0 0 0 3.0237 3.7183 -1.2530 C 0 0 2 0 0 0 2.3927 4.3523 -1.8807 H 0 0 0 0 0 0 2.6448 3.8871 0.2336 C 0 0 0 0 0 0 1.1799 3.4698 0.3970 C 0 0 1 0 0 0 0.5369 4.1304 -0.1876 H 0 0 0 0 0 0 1.0191 2.0226 -0.0686 C 0 0 2 0 0 0 1.6116 1.3553 0.5610 H 0 0 0 0 0 0 1.5068 1.9144 -1.5248 C 0 0 0 0 0 0 2.8530 2.3776 -1.6062 O 0 0 0 0 0 0 -0.3496 1.6809 0.0499 O 0 0 0 0 0 0 0.7716 3.5169 1.7458 O 0 0 0 0 0 0 5.4421 5.3446 -7.7818 H 0 0 0 0 0 0 6.9292 4.8207 -8.5802 H 0 0 0 0 0 0 5.8961 3.6274 -7.7853 H 0 0 0 0 0 0 8.0526 5.1044 -3.9242 H 0 0 0 0 0 0 6.9011 4.7954 -1.7746 H 0 0 0 0 0 0 3.2507 3.8262 -3.8817 H 0 0 0 0 0 0 4.3854 4.1410 -6.0107 H 0 0 0 0 0 0 5.0116 4.0087 -0.6579 H 0 0 0 0 0 0 3.3000 3.2706 0.8507 H 0 0 0 0 0 0 2.7814 4.9283 0.5286 H 0 0 0 0 0 0 1.4694 0.8793 -1.8645 H 0 0 0 0 0 0 0.8749 2.4965 -2.1978 H 0 0 0 0 0 0 -0.4483 0.7716 -0.1920 H 0 0 0 0 0 0 -0.0392 3.0204 1.7677 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 10 1 0 0 0 8 9 1 0 0 0 8 27 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 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 20 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 21 35 1 0 0 0 M END > ZINC00812230 > 11_S_19_10_13_12 > 14_S_21_16_13_15 > 16_S_20_14_18_17 > 5.64923 > 8.82646e-05 > 1 > 11_S_19_10_13_12 > 14_S_21_16_13_15 > 16_S_20_14_18_17 > 11_S_19_10_13_12 > 14_S_21_16_13_15 > 16_S_20_14_18_17 > ZINC00812230-301 $$$$ ZINC00896569 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 0.8957 -2.1422 0.9226 C 0 0 0 0 0 0 0.0658 -2.8456 0.0244 C 0 0 0 0 0 0 -0.7664 -2.1041 -0.8489 C 0 0 0 0 0 0 -0.7693 -0.7005 -0.8425 C 0 0 0 0 0 0 0.0617 -0.0100 0.0605 C 0 0 0 0 0 0 0.8980 -0.7307 0.9512 C 0 0 0 0 0 0 1.9320 0.0517 2.0945 Cl 0 0 0 0 0 0 0.0145 1.7881 0.0342 S 0 0 0 0 0 0 1.3761 2.3327 -0.0268 O 0 0 0 0 0 0 -1.0044 2.2028 -0.9385 O 0 0 0 0 0 0 -0.6261 2.1988 1.5544 N 0 0 0 0 0 0 -1.8078 -2.9645 -2.0079 S 0 0 0 0 0 0 -3.1334 -3.1494 -1.4006 O 0 0 0 0 0 0 -1.6583 -2.3665 -3.3415 O 0 0 0 0 0 0 -1.0392 -4.4838 -2.0295 N 0 0 1 0 0 0 -0.8061 -5.0828 -0.7223 C 0 0 0 0 0 0 0.0919 -4.1996 0.0177 N 0 0 0 0 0 0 1.5417 -2.6782 1.6024 H 0 0 0 0 0 0 -1.4057 -0.1681 -1.5342 H 0 0 0 0 0 0 -0.3004 3.1333 1.7940 H 0 0 0 0 0 0 -1.6420 2.1695 1.5047 H 0 0 0 0 0 0 -1.5480 -5.0983 -2.6635 H 0 0 0 0 0 0 -1.7527 -5.2070 -0.1913 H 0 0 0 0 0 0 -0.3527 -6.0677 -0.8440 H 0 0 0 0 0 0 0.7036 -4.6583 0.6806 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 17 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 20 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 24 1 0 0 0 17 25 1 0 0 0 M END > ZINC00896569 > -36.8895 > 0.000117804 > 1 > 15_R_12_16_22 > 15_R_12_16_22 > ZINC00896569-302 $$$$ 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 > ZINC00897590-303 $$$$ ZINC00949482 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.8672 -0.1523 -0.1000 C 0 0 0 0 0 0 2.5089 1.3039 0.0030 C 0 0 0 0 0 0 3.4349 2.3195 0.0850 C 0 0 0 0 0 0 2.6709 3.8870 0.1931 S 0 0 0 0 0 0 1.0868 3.1749 0.1276 C 0 0 0 0 0 0 1.1674 1.8110 0.0284 C 0 0 0 0 0 0 -0.1266 1.0703 -0.0373 C 0 0 0 0 0 0 -0.1836 -0.1594 -0.1224 O 0 0 0 0 0 0 -1.2330 1.8557 0.0134 N 0 0 0 0 0 0 -1.1520 3.2677 0.1209 C 0 0 0 0 0 0 -0.0466 3.9555 0.1762 N 0 0 0 0 0 0 -2.5728 1.2596 -0.1197 C 0 0 0 0 0 0 -3.2942 1.2076 1.2262 C 0 0 0 0 0 0 -3.5850 2.2511 1.8085 O 0 0 0 0 0 0 -3.5983 -0.0017 1.7128 N 0 0 0 0 0 0 -4.2768 -0.1218 2.9233 N 0 0 0 0 0 0 4.9247 2.2121 0.0903 C 0 0 0 0 0 0 2.4676 -0.5899 -1.0150 H 0 0 0 0 0 0 3.9438 -0.3183 -0.1055 H 0 0 0 0 0 0 2.4570 -0.7162 0.7381 H 0 0 0 0 0 0 -2.1241 3.7637 0.1492 H 0 0 0 0 0 0 -3.1764 1.8607 -0.8013 H 0 0 0 0 0 0 -2.5473 0.2669 -0.5726 H 0 0 0 0 0 0 -3.3321 -0.8443 1.2209 H 0 0 0 0 0 0 -3.6002 -0.2532 3.6732 H 0 0 0 0 0 0 -4.7493 0.7658 3.1013 H 0 0 0 0 0 0 5.3910 3.1947 0.1669 H 0 0 0 0 0 0 5.2673 1.6146 0.9352 H 0 0 0 0 0 0 5.2830 1.7443 -0.8267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC00949482 > -20.3443 > 8.27258e-05 > 1 > ZINC00949482-304 $$$$ ZINC00970310 3D Structure written by MMmdl. 24 26 0 0 1 0 999 V2000 -0.0661 1.4663 -0.0622 C 0 0 0 0 0 0 -0.7868 1.6819 1.1807 N 0 0 0 0 0 0 -2.1553 1.7735 1.4195 C 0 0 0 0 0 0 -2.2712 1.9926 2.7624 C 0 0 0 0 0 0 -0.9519 2.0279 3.2788 C 0 0 0 0 0 0 -0.0605 1.8380 2.3172 N 0 0 0 0 0 0 -3.7231 2.1736 3.6802 Cl 0 0 0 0 0 0 -3.1753 1.6315 0.3781 C 0 0 0 0 0 0 -4.4066 2.1402 0.3433 N 0 0 0 0 0 0 -4.8701 1.6319 -0.8361 C 0 0 0 0 0 0 -4.0266 0.8592 -1.5125 N 0 0 0 0 0 0 -2.8874 0.8469 -0.6946 O 0 0 0 0 0 0 -6.2304 1.9190 -1.3390 C 0 0 0 0 0 0 -6.8869 1.4727 -2.5304 C 0 0 0 0 0 0 -8.0958 1.9644 -2.5957 N 0 0 0 0 0 0 -8.2279 2.7398 -1.4333 O 0 0 0 0 0 0 -7.0511 2.6945 -0.6680 N 0 0 0 0 0 0 -6.4049 0.6335 -3.5474 N 0 0 0 0 0 0 -0.1864 0.4315 -0.3839 H 0 0 0 0 0 0 0.9978 1.6681 0.0723 H 0 0 0 0 0 0 -0.4480 2.1317 -0.8369 H 0 0 0 0 0 0 -0.6196 2.1763 4.2962 H 0 0 0 0 0 0 -5.4769 0.2328 -3.5062 H 0 0 0 0 0 0 -6.9898 0.3879 -4.3320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 23 1 0 0 0 18 24 1 0 0 0 M END > ZINC00970310 > 63.2782 > 8.25951e-05 > 1 > ZINC00970310-305 $$$$ ZINC00973482 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.1869 2.2148 3.0791 C 0 0 0 0 0 0 0.4786 2.8437 1.7115 C 0 0 0 0 0 0 1.4968 2.1249 1.1033 O 0 0 0 0 0 0 0.9386 1.4556 -0.0133 C 0 0 2 0 0 0 1.2202 0.4029 -0.0549 H 0 0 0 0 0 0 1.2237 2.1750 -1.3376 C 0 0 2 0 0 0 1.2789 3.2517 -1.1672 H 0 0 0 0 0 0 0.0676 1.8884 -2.1140 O 0 0 0 0 0 0 -1.0470 1.8735 -1.2772 C 0 0 2 0 0 0 -1.6051 2.8088 -1.3539 H 0 0 0 0 0 0 -0.5524 1.6204 0.1528 C 0 0 2 0 0 0 -1.0350 0.7730 0.6416 H 0 0 0 0 0 0 -0.6667 2.7878 0.9370 O 0 0 0 0 0 0 -1.9444 0.7646 -1.7605 N 0 0 0 0 0 0 -3.1102 1.0763 -2.5105 C 0 0 0 0 0 0 -3.5117 2.2209 -2.6940 O 0 0 0 0 0 0 -3.7666 0.0080 -3.0004 N 0 0 0 0 0 0 -4.6066 0.1930 -3.5199 H 0 0 0 0 0 0 -3.3881 -1.2793 -2.8762 C 0 0 0 0 0 0 -4.0470 -2.1996 -3.3545 O 0 0 0 0 0 0 -2.1253 -1.5391 -2.1284 C 0 0 0 0 0 0 -1.4548 -0.5590 -1.6149 N 0 0 0 0 0 0 2.4829 1.6636 -2.0524 C 0 0 0 0 0 0 2.9004 2.5891 -3.0391 O 0 0 0 0 0 0 0.9143 4.3059 1.8160 C 0 0 0 0 0 0 1.0775 2.2614 3.7061 H 0 0 0 0 0 0 -0.6221 2.7549 3.5714 H 0 0 0 0 0 0 -0.1049 1.1713 2.9634 H 0 0 0 0 0 0 -1.7734 -2.5653 -2.0229 H 0 0 0 0 0 0 3.2951 1.5516 -1.3327 H 0 0 0 0 0 0 2.3032 0.6835 -2.4960 H 0 0 0 0 0 0 3.6037 2.2077 -3.5415 H 0 0 0 0 0 0 1.1068 4.7094 0.8219 H 0 0 0 0 0 0 0.1291 4.8963 2.2884 H 0 0 0 0 0 0 1.8252 4.3829 2.4098 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 2 25 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 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 22 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 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 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 25 35 1 0 0 0 M END > ZINC00973482 > 4_R_3_11_6_5 > 6_R_8_4_23_7 > 9_R_8_14_11_10 > 11_R_13_9_4_12 > 13.997 > 0.000117738 > 1 > 4_R_3_11_6_5 > 6_R_8_4_23_7 > 9_R_8_14_11_10 > 11_R_13_9_4_12 > 4_R_3_11_6_5 > 6_R_8_4_23_7 > 9_R_8_14_11_10 > 11_R_13_9_4_12 > ZINC00973482-306 $$$$ 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 > ZINC01005033-307 $$$$ ZINC01010118 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 3.9261 4.2611 -0.4237 C 0 0 0 0 0 0 2.8346 3.3434 0.0043 C 0 0 0 0 0 0 1.5299 3.2035 -0.3738 C 0 0 0 0 0 0 1.0712 2.1328 0.4428 C 0 0 0 0 0 0 2.0092 1.6648 1.2424 N 0 0 0 0 0 0 3.1448 2.4359 0.9685 O 0 0 0 0 0 0 -0.2232 1.5717 0.4591 N 0 0 0 0 0 0 -1.3029 1.9166 -0.2600 C 0 0 0 0 0 0 -1.3256 2.8147 -1.0993 O 0 0 0 0 0 0 -2.5728 1.1077 0.0008 C 0 0 0 0 0 0 -3.7869 2.0054 0.3309 C 0 0 1 0 0 0 -3.7514 2.9406 -0.2301 H 0 0 0 0 0 0 -5.1255 1.3265 -0.0275 C 0 0 0 0 0 0 -5.3396 0.9526 -1.1792 O 0 0 0 0 0 0 -6.0099 1.1854 1.0346 N 0 0 0 0 0 0 -5.4918 1.6828 2.0965 C 0 0 0 0 0 0 -3.8688 2.4020 2.0806 S 0 0 0 0 0 0 -6.1031 1.7148 3.3250 N 0 0 0 0 0 0 4.2843 4.8514 0.4196 H 0 0 0 0 0 0 4.7680 3.6962 -0.8236 H 0 0 0 0 0 0 3.5793 4.9471 -1.1962 H 0 0 0 0 0 0 0.9902 3.7744 -1.1148 H 0 0 0 0 0 0 -0.3326 0.8174 1.1161 H 0 0 0 0 0 0 -2.7596 0.5343 -0.9082 H 0 0 0 0 0 0 -2.4179 0.3739 0.7924 H 0 0 0 0 0 0 -5.6917 2.1290 4.1472 H 0 0 0 0 0 0 -7.0330 1.3528 3.4740 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 M END > ZINC01010118 > 11_S_17_13_10_12 > -41.4827 > 0.000129311 > 1 > 11_S_17_13_10_12 > 11_S_17_13_10_12 > ZINC01010118-308 $$$$ ZINC01010119 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 0.3353 -7.9465 1.3007 C 0 0 0 0 0 0 0.5608 -6.5350 1.7172 C 0 0 0 0 0 0 1.0484 -5.4364 1.0689 C 0 0 0 0 0 0 0.9871 -4.4219 2.0643 C 0 0 0 0 0 0 0.5077 -4.8622 3.2108 N 0 0 0 0 0 0 0.2307 -6.2176 2.9977 O 0 0 0 0 0 0 1.3756 -3.0726 1.9263 N 0 0 0 0 0 0 1.8657 -2.4402 0.8484 C 0 0 0 0 0 0 2.0756 -2.9737 -0.2391 O 0 0 0 0 0 0 2.1841 -0.9561 1.0247 C 0 0 0 0 0 0 1.5067 -0.0756 -0.0499 C 0 0 2 0 0 0 1.4601 -0.5902 -1.0110 H 0 0 0 0 0 0 2.2754 1.2406 -0.2911 C 0 0 0 0 0 0 3.4559 1.2126 -0.6339 O 0 0 0 0 0 0 1.5320 2.3957 -0.0834 N 0 0 0 0 0 0 0.3364 2.0839 0.2582 C 0 0 0 0 0 0 -0.1631 0.3882 0.4213 S 0 0 0 0 0 0 -0.6605 2.9868 0.5317 N 0 0 0 0 0 0 0.9161 -8.6277 1.9224 H 0 0 0 0 0 0 -0.7171 -8.2124 1.3987 H 0 0 0 0 0 0 0.6294 -8.0993 0.2625 H 0 0 0 0 0 0 1.3934 -5.3688 0.0478 H 0 0 0 0 0 0 1.2487 -2.5242 2.7605 H 0 0 0 0 0 0 3.2695 -0.8687 0.9595 H 0 0 0 0 0 0 1.9143 -0.6102 2.0230 H 0 0 0 0 0 0 -1.6029 2.7264 0.7786 H 0 0 0 0 0 0 -0.5184 3.9835 0.4648 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 M END > ZINC01010119 > 11_R_17_13_10_12 > -41.4827 > 0.000115218 > 1 > 11_R_17_13_10_12 > 11_R_17_13_10_12 > ZINC01010119-309 $$$$ ZINC01013285 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.9147 -3.2384 2.1558 C 0 0 0 0 0 0 0.4896 -2.2640 1.0669 C 0 0 0 0 0 0 0.3499 -2.7318 -0.2482 C 0 0 0 0 0 0 -0.0469 -1.8677 -1.2859 C 0 0 0 0 0 0 -0.3205 -0.4952 -1.0103 C 0 0 0 0 0 0 -0.1326 0.0016 0.3187 C 0 0 0 0 0 0 0.2475 -0.9007 1.3518 C 0 0 0 0 0 0 0.3918 -0.4571 2.6851 N 0 0 0 0 0 0 -0.6243 -0.3348 3.5379 C 0 0 0 0 0 0 -0.1857 0.0887 4.7150 N 0 0 0 0 0 0 1.1873 0.2161 4.5245 N 0 0 0 0 0 0 1.5384 -0.1126 3.3104 N 0 0 0 0 0 0 -0.3062 1.4840 0.6560 C 0 0 0 0 0 0 -0.8947 0.5788 -2.3825 S 0 0 0 0 0 0 -1.7557 -0.1773 -3.3006 O 0 0 0 0 0 0 -1.3506 1.8834 -1.8891 O 0 0 0 0 0 0 0.5445 0.8977 -3.2280 N 0 0 0 0 0 0 -0.1512 -2.4736 -2.6787 C 0 0 0 0 0 0 0.1671 -3.2840 2.9482 H 0 0 0 0 0 0 1.0467 -4.2475 1.7645 H 0 0 0 0 0 0 1.8626 -2.9272 2.5971 H 0 0 0 0 0 0 0.5487 -3.7720 -0.4656 H 0 0 0 0 0 0 -1.6570 -0.5496 3.3060 H 0 0 0 0 0 0 0.2475 2.1032 -0.0493 H 0 0 0 0 0 0 -1.3597 1.7638 0.6256 H 0 0 0 0 0 0 0.0723 1.7690 1.6363 H 0 0 0 0 0 0 1.1067 1.5487 -2.6854 H 0 0 0 0 0 0 0.2964 1.3054 -4.1266 H 0 0 0 0 0 0 -1.1951 -2.6324 -2.9507 H 0 0 0 0 0 0 0.3143 -1.8357 -3.4297 H 0 0 0 0 0 0 0.3504 -3.4400 -2.7325 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC01013285 > 12.5082 > 0.000137481 > 1 > ZINC01013285-310 $$$$ ZINC01013310 3D Structure written by MMmdl. 23 23 0 0 1 0 999 V2000 4.4174 -0.9827 -1.7468 C 0 0 0 0 0 0 3.9378 -0.9136 0.0079 S 0 0 0 0 0 0 4.9279 -0.0821 0.7033 O 0 0 0 0 0 0 3.6812 -2.2914 0.4475 O 0 0 0 0 0 0 2.3820 -0.0329 0.0068 C 0 0 0 0 0 0 1.1694 -0.7489 -0.0053 C 0 0 0 0 0 0 -0.0529 -0.0475 -0.0321 C 0 0 0 0 0 0 -0.0658 1.3636 -0.0595 C 0 0 0 0 0 0 1.1635 2.0717 -0.0595 C 0 0 0 0 0 0 2.3863 1.3722 -0.0289 C 0 0 0 0 0 0 1.2388 3.8664 -0.1235 S 0 0 0 0 0 0 0.4702 4.4078 1.0034 O 0 0 0 0 0 0 2.6252 4.2883 -0.3628 O 0 0 0 0 0 0 0.3710 4.2661 -1.5304 N 0 0 0 0 0 0 -1.5980 2.1639 -0.1049 Cl 0 0 0 0 0 0 4.5358 0.0306 -2.1246 H 0 0 0 0 0 0 5.3652 -1.5133 -1.8152 H 0 0 0 0 0 0 3.6533 -1.5177 -2.3059 H 0 0 0 0 0 0 1.1840 -1.8300 0.0177 H 0 0 0 0 0 0 -0.9861 -0.5925 -0.0321 H 0 0 0 0 0 0 3.3254 1.9074 -0.0254 H 0 0 0 0 0 0 -0.6225 4.1439 -1.3383 H 0 0 0 0 0 0 0.5666 5.2398 -1.7536 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 22 1 0 0 0 14 23 1 0 0 0 M END > ZINC01013310 > -51.2305 > 9.87127e-05 > 1 > ZINC01013310-311 $$$$ ZINC01023015 3D Structure written by MMmdl. 24 25 0 0 1 0 999 V2000 -6.1409 4.2878 0.8827 C 0 0 0 0 0 0 -5.1611 3.6056 -0.0045 C 0 0 0 0 0 0 -3.9065 3.2526 0.4041 N 0 0 0 0 0 0 -3.4369 2.6951 -0.7054 C 0 0 0 0 0 0 -4.3311 2.7123 -1.6925 N 0 0 0 0 0 0 -4.2081 2.3496 -2.6264 H 0 0 0 0 0 0 -5.4688 3.3020 -1.2630 N 0 0 0 0 0 0 -1.8358 1.9990 -0.9128 S 0 0 0 0 0 0 -1.1802 2.3082 0.7663 C 0 0 0 0 0 0 0.2519 1.8267 0.9997 C 0 0 0 0 0 0 0.7597 2.0000 2.1034 O 0 0 0 0 0 0 0.8592 1.2378 -0.0432 N 0 0 0 0 0 0 2.1614 0.6942 -0.1450 C 0 0 0 0 0 0 3.0531 0.6826 0.8559 N 0 0 0 0 0 0 4.2509 0.0877 0.4809 N 0 0 0 0 0 0 4.2169 -0.3264 -0.7878 C 0 0 0 0 0 0 2.7162 -0.0295 -1.6487 S 0 0 0 0 0 0 -7.0378 3.6782 0.9900 H 0 0 0 0 0 0 -5.7130 4.4536 1.8715 H 0 0 0 0 0 0 -6.4223 5.2519 0.4598 H 0 0 0 0 0 0 -1.8260 1.8217 1.4983 H 0 0 0 0 0 0 -1.2171 3.3784 0.9739 H 0 0 0 0 0 0 0.2898 1.1809 -0.8730 H 0 0 0 0 0 0 5.0818 -0.8095 -1.2175 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 M END > ZINC01023015 > -37.4573 > 5.66853e-05 > 1 > ZINC01023015-312 $$$$ ZINC01030628 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -0.1023 0.9598 0.3593 C 0 0 0 0 0 0 -1.0184 1.6960 1.3587 C 0 0 0 0 0 0 -2.4869 1.2988 1.1042 C 0 0 0 0 0 0 -2.8778 1.6898 -0.3361 C 0 0 0 0 0 0 -1.9647 0.9555 -1.3398 C 0 0 0 0 0 0 -0.4974 1.3538 -1.0791 C 0 0 0 0 0 0 -0.3325 2.8786 -1.2585 C 0 0 0 0 0 0 -1.2457 3.6444 -0.2621 C 0 0 0 0 0 0 -0.8543 3.2209 1.1803 C 0 0 0 0 0 0 -2.7236 3.2149 -0.5174 C 0 0 0 0 0 0 -1.0111 5.1668 -0.4230 C 0 0 0 0 0 0 0.1220 5.6106 -0.2518 O 0 0 0 0 0 0 -2.0712 5.9150 -0.7688 N 0 0 0 0 0 0 -2.0399 7.3014 -0.8583 N 0 0 0 0 0 0 -3.0553 7.9863 -1.3846 C 0 0 0 0 0 0 -2.8674 9.2848 -1.2478 N 0 0 0 0 0 0 -1.6360 9.3652 -0.6030 N 0 0 0 0 0 0 -1.1409 8.1811 -0.3572 N 0 0 0 0 0 0 -4.1405 7.3751 -1.9933 N 0 0 0 0 0 0 -0.1849 -0.1196 0.4933 H 0 0 0 0 0 0 0.9424 1.2124 0.5472 H 0 0 0 0 0 0 -0.7389 1.4191 2.3762 H 0 0 0 0 0 0 -3.1426 1.7905 1.8241 H 0 0 0 0 0 0 -2.6186 0.2262 1.2539 H 0 0 0 0 0 0 -3.9151 1.4048 -0.5173 H 0 0 0 0 0 0 -2.2480 1.2013 -2.3641 H 0 0 0 0 0 0 -2.0852 -0.1243 -1.2403 H 0 0 0 0 0 0 0.1507 0.8343 -1.7862 H 0 0 0 0 0 0 0.7135 3.1524 -1.1059 H 0 0 0 0 0 0 -0.5688 3.1604 -2.2855 H 0 0 0 0 0 0 -1.4676 3.7496 1.9115 H 0 0 0 0 0 0 0.1781 3.5044 1.3951 H 0 0 0 0 0 0 -3.0362 3.4854 -1.5270 H 0 0 0 0 0 0 -3.3983 3.7255 0.1720 H 0 0 0 0 0 0 -2.9896 5.5526 -0.9599 H 0 0 0 0 0 0 -3.9570 6.5494 -2.5384 H 0 0 0 0 0 0 -4.7597 8.0328 -2.4451 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 9 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 10 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 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 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 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 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC01030628 > 6.48063 > 9.51224e-05 > 1 > ZINC01030628-313 $$$$ ZINC01031749 3D Structure written by MMmdl. 24 25 0 0 1 0 999 V2000 1.0616 2.9983 -0.8548 C 0 0 0 0 0 0 0.9767 1.6354 -0.2615 C 0 0 0 0 0 0 1.0763 1.4222 1.0542 N 0 0 0 0 0 0 0.9685 0.0772 1.3797 N 0 0 0 0 0 0 0.7900 -0.6884 0.2965 C 0 0 0 0 0 0 0.7387 0.1836 -1.2274 S 0 0 0 0 0 0 0.6489 -2.0957 0.3300 N 0 0 0 0 0 0 0.6594 -2.9363 1.3771 C 0 0 0 0 0 0 0.8020 -2.5999 2.5486 O 0 0 0 0 0 0 0.4777 -4.4204 1.0571 C 0 0 0 0 0 0 0.2739 -4.8097 -0.7183 S 0 0 0 0 0 0 0.1066 -6.5554 -0.5926 C 0 0 0 0 0 0 -0.0711 -7.3235 -1.6653 N 0 0 0 0 0 0 -0.1285 -7.0181 -2.6259 H 0 0 0 0 0 0 -0.1684 -8.6160 -1.2838 N 0 0 0 0 0 0 -0.0371 -8.5265 0.0386 C 0 0 0 0 0 0 0.1377 -7.2625 0.5295 N 0 0 0 0 0 0 0.2690 3.6284 -0.4513 H 0 0 0 0 0 0 2.0245 3.4485 -0.6133 H 0 0 0 0 0 0 0.9567 2.9506 -1.9384 H 0 0 0 0 0 0 0.5203 -2.5476 -0.5615 H 0 0 0 0 0 0 1.3426 -4.9597 1.4455 H 0 0 0 0 0 0 -0.3929 -4.7818 1.6057 H 0 0 0 0 0 0 -0.0683 -9.4015 0.6723 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 M END > ZINC01031749 > -31.3755 > 0.000152713 > 1 > ZINC01031749-314 $$$$ ZINC01032224 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.4318 1.5776 -0.0574 C 0 0 0 0 0 0 -0.8561 0.9811 1.2899 C 0 0 0 0 0 0 -2.2117 0.3612 1.2391 C 0 0 0 0 0 0 -2.4081 -0.9115 0.8707 N 0 0 0 0 0 0 -3.7511 -1.2599 0.8688 N 0 0 0 0 0 0 -4.5307 -0.2339 1.2189 C 0 0 0 0 0 0 -3.6801 1.2653 1.5872 S 0 0 0 0 0 0 -5.9212 -0.4594 1.2506 N 0 0 0 0 0 0 -6.9017 0.3969 1.5688 C 0 0 0 0 0 0 -6.7179 1.5657 1.8980 O 0 0 0 0 0 0 -8.3321 -0.1405 1.5109 C 0 0 0 0 0 0 -8.4786 -1.8925 1.0121 S 0 0 0 0 0 0 -10.2274 -2.0497 1.0864 C 0 0 0 0 0 0 -10.8425 -3.1939 0.7962 N 0 0 0 0 0 0 -10.4067 -4.0603 0.5145 H 0 0 0 0 0 0 -12.1775 -3.0359 0.9336 N 0 0 0 0 0 0 -12.2695 -1.7617 1.3101 C 0 0 0 0 0 0 -11.0825 -1.0924 1.4231 N 0 0 0 0 0 0 -0.4068 0.8105 -0.8323 H 0 0 0 0 0 0 0.5621 2.0203 0.0068 H 0 0 0 0 0 0 -1.1253 2.3550 -0.3793 H 0 0 0 0 0 0 -0.1378 0.2238 1.6062 H 0 0 0 0 0 0 -0.8548 1.7537 2.0591 H 0 0 0 0 0 0 -6.2156 -1.3910 0.9998 H 0 0 0 0 0 0 -8.7851 -0.0097 2.4943 H 0 0 0 0 0 0 -8.9004 0.4780 0.8153 H 0 0 0 0 0 0 -13.2246 -1.2973 1.5105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 M END > ZINC01032224 > -41.3549 > 0.000133311 > 1 > ZINC01032224-315 $$$$ ZINC01047611 3D Structure written by MMmdl. 22 23 0 0 1 0 999 V2000 -5.8993 -6.7992 -0.0612 C 0 0 0 0 0 0 -4.4293 -6.5722 -0.0083 C 0 0 0 0 0 0 -3.8782 -5.3586 -0.0226 N 0 0 0 0 0 0 -2.4755 -5.3788 0.0358 C 0 0 0 0 0 0 -1.9884 -6.6633 0.0948 C 0 0 0 0 0 0 -3.2468 -7.8674 0.0798 S 0 0 0 0 0 0 -1.6962 -4.1282 0.0299 C 0 0 0 0 0 0 -2.2841 -2.9041 -0.0304 N 0 0 0 0 0 0 -1.2145 -2.1076 -0.0099 C 0 0 0 0 0 0 -0.0369 -2.7930 0.0569 O 0 0 0 0 0 0 -0.3704 -4.1550 0.0835 N 0 0 0 0 0 0 -1.1392 -0.6067 -0.0523 C 0 0 0 0 0 0 -2.1455 0.1025 -0.1159 O 0 0 0 0 0 0 0.1036 -0.1001 -0.0161 N 0 0 0 0 0 0 0.3278 1.2809 -0.0332 N 0 0 0 0 0 0 -6.1187 -7.8664 -0.0832 H 0 0 0 0 0 0 -6.3747 -6.3597 0.8155 H 0 0 0 0 0 0 -6.3152 -6.3359 -0.9558 H 0 0 0 0 0 0 -0.9504 -6.9536 0.1465 H 0 0 0 0 0 0 0.8897 -0.7341 0.0482 H 0 0 0 0 0 0 0.4534 1.5892 -0.9962 H 0 0 0 0 0 0 -0.5133 1.7408 0.3193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 21 1 0 0 0 15 22 1 0 0 0 M END > ZINC01047611 > 46.3627 > 6.1106e-05 > 1 > ZINC01047611-316 $$$$ 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 > ZINC01051629-317 $$$$ ZINC01063727 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.4944 3.5370 -1.0938 C 0 0 0 0 0 0 2.2333 4.1690 -1.1800 C 0 0 0 0 0 0 1.0800 3.4439 -0.8016 C 0 0 0 0 0 0 1.1718 2.1154 -0.3300 C 0 0 0 0 0 0 2.4346 1.4876 -0.2744 C 0 0 0 0 0 0 3.5905 2.2078 -0.6404 C 0 0 0 0 0 0 4.9262 1.5052 -0.5406 C 0 0 0 0 0 0 4.8384 0.3515 0.2821 O 0 0 0 0 0 0 3.7518 -0.4503 -0.0582 C 0 0 0 0 0 0 2.5286 0.1861 0.1655 O 0 0 0 0 0 0 -0.0276 1.3546 0.0633 C 0 0 0 0 0 0 -1.0017 1.6677 0.9554 C 0 0 0 0 0 0 -0.9862 2.8586 1.8324 C 0 0 0 0 0 0 -0.0983 3.7086 1.8692 O 0 0 0 0 0 0 -2.0338 3.0106 2.6581 N 0 0 0 0 0 0 -3.0796 2.1850 2.7866 C 0 0 0 0 0 0 -3.9873 2.4138 3.5757 O 0 0 0 0 0 0 -3.0817 1.0950 2.0098 N 0 0 0 0 0 0 -2.1455 0.7509 1.1122 C 0 0 0 0 0 0 -2.2966 -0.2894 0.4711 O 0 0 0 0 0 0 2.1210 5.5615 -1.6583 N 0 3 0 0 0 0 1.0003 6.0482 -1.7701 O 0 0 0 0 0 0 3.1546 6.1621 -1.9349 O 0 5 0 0 0 0 4.3897 4.0733 -1.3734 H 0 0 0 0 0 0 0.1130 3.9217 -0.8608 H 0 0 0 0 0 0 5.2582 1.2231 -1.5407 H 0 0 0 0 0 0 5.6751 2.1812 -0.1269 H 0 0 0 0 0 0 3.7824 -1.3441 0.5658 H 0 0 0 0 0 0 3.8190 -0.7676 -1.1010 H 0 0 0 0 0 0 -0.1419 0.4383 -0.4994 H 0 0 0 0 0 0 -2.0249 3.8262 3.2501 H 0 0 0 0 0 0 -3.8653 0.4691 2.1089 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC01063727 > -45.6438 > 7.06164e-05 > 1 > ZINC01063727-318 $$$$ ZINC01081541 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.7779 0.1623 -1.0322 C 0 0 0 0 0 0 -1.7765 1.4809 -0.8057 N 0 0 0 0 0 0 -0.7186 2.0474 -0.1885 C 0 0 0 0 0 0 0.3646 1.2262 0.2049 C 0 0 0 0 0 0 0.2230 -0.1525 -0.0981 C 0 0 0 0 0 0 -0.8343 -0.7372 -0.7293 N 0 0 0 0 0 0 1.3759 -0.7585 0.3447 N 0 0 0 0 0 0 2.1174 0.2629 0.9058 C 0 0 0 0 0 0 1.5783 1.4537 0.8377 N 0 0 0 0 0 0 1.6807 -2.2269 0.3100 C 0 0 1 0 0 0 0.9710 -2.6729 1.0090 H 0 0 0 0 0 0 1.6021 -2.8332 -1.1163 C 0 0 2 0 0 0 0.7312 -3.4872 -1.1868 H 0 0 0 0 0 0 2.9115 -3.5977 -1.2313 C 0 0 1 0 0 0 3.2894 -3.6236 -2.2550 H 0 0 0 0 0 0 3.8489 -2.8440 -0.2803 C 0 0 2 0 0 0 4.6140 -3.5067 0.1262 H 0 0 0 0 0 0 2.9920 -2.3982 0.7682 O 0 0 0 0 0 0 4.5472 -1.6384 -0.9370 C 0 0 0 0 0 0 5.6354 -0.8393 0.2276 Cl 0 0 0 0 0 0 2.7515 -4.9351 -0.7911 O 0 0 0 0 0 0 1.5248 -1.8676 -2.1515 O 0 0 0 0 0 0 -0.7434 3.3655 0.0218 N 0 0 0 0 0 0 -2.6587 -0.2228 -1.5289 H 0 0 0 0 0 0 3.0779 0.0946 1.3772 H 0 0 0 0 0 0 5.1517 -1.9513 -1.7883 H 0 0 0 0 0 0 3.8362 -0.8935 -1.2960 H 0 0 0 0 0 0 3.5903 -5.3704 -0.8270 H 0 0 0 0 0 0 0.7774 -1.3187 -1.9286 H 0 0 0 0 0 0 0.0490 3.7880 0.4834 H 0 0 0 0 0 0 -1.5389 3.9051 -0.2766 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 23 31 1 0 0 0 M END > ZINC01081541 > 10_R_18_7_12_11 > 12_S_22_10_14_13 > 14_S_21_16_12_15 > 16_S_18_19_14_17 > 12.306 > 6.70709e-05 > 1 > 10_R_18_7_12_11 > 12_S_22_10_14_13 > 14_S_21_16_12_15 > 16_S_18_19_14_17 > 10_R_18_7_12_11 > 12_S_22_10_14_13 > 14_S_21_16_12_15 > 16_S_18_19_14_17 > ZINC01081541-319 $$$$ ZINC01086099 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.8114 3.4719 -0.3734 C 0 0 0 0 0 0 0.9192 1.9655 -0.2495 C 0 0 0 0 0 0 -0.2274 1.1622 -0.2788 C 0 0 0 0 0 0 -0.1175 -0.2352 -0.1601 C 0 0 0 0 0 0 1.1296 -0.9068 -0.0061 C 0 0 0 0 0 0 2.2803 -0.0521 0.0241 C 0 0 0 0 0 0 2.1681 1.3476 -0.0954 C 0 0 0 0 0 0 3.5187 -0.5948 0.1722 N 0 0 0 0 0 0 3.7062 -1.9160 0.2934 N 0 0 0 0 0 0 2.6274 -2.7342 0.2650 C 0 0 0 0 0 0 1.3854 -2.2799 0.1217 N 0 0 0 0 0 0 0.5205 -3.3044 0.1260 C 0 0 0 0 0 0 1.2397 -4.4266 0.2757 N 0 0 0 0 0 0 2.5974 -4.0652 0.3669 N 0 0 0 0 0 0 -1.2390 -3.2896 -0.0445 S 0 0 0 0 0 0 -1.5952 -5.0092 0.4565 C 0 0 0 0 0 0 -3.0826 -5.3551 0.4982 C 0 0 0 0 0 0 -3.4909 -6.2344 1.2545 O 0 0 0 0 0 0 -3.9001 -4.6794 -0.3209 N 0 0 0 0 0 0 -5.2658 -4.9565 -0.3546 N 0 0 0 0 0 0 0.7028 3.9250 0.6125 H 0 0 0 0 0 0 1.7009 3.8897 -0.8463 H 0 0 0 0 0 0 -0.0520 3.7537 -0.9771 H 0 0 0 0 0 0 -1.2040 1.6127 -0.3917 H 0 0 0 0 0 0 -1.0501 -0.7662 -0.1916 H 0 0 0 0 0 0 3.0651 1.9497 -0.0657 H 0 0 0 0 0 0 -1.1056 -5.6996 -0.2310 H 0 0 0 0 0 0 -1.1713 -5.1882 1.4455 H 0 0 0 0 0 0 -3.5271 -3.9564 -0.9213 H 0 0 0 0 0 0 -5.3886 -5.9304 -0.0740 H 0 0 0 0 0 0 -5.7351 -4.3890 0.3490 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC01086099 > 36.5674 > 9.89079e-05 > 1 > ZINC01086099-320 $$$$ ZINC01093050 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.2086 -1.6132 -1.3818 C 0 0 0 0 0 0 -1.8977 -2.8438 -0.7636 C 0 0 0 0 0 0 -3.1079 -2.4478 -0.1260 O 0 0 0 0 0 0 -2.8651 -1.5113 0.9197 C 0 0 0 0 0 0 -2.1914 -0.2459 0.3532 C 0 0 0 0 0 0 -0.9699 -0.5798 -0.3762 N 0 0 0 0 0 0 0.2143 0.1816 -0.3072 C 0 0 0 0 0 0 1.5354 -0.3741 -0.3369 C 0 0 0 0 0 0 2.5267 0.4833 -0.2380 N 0 0 0 0 0 0 1.7807 1.9736 -0.0816 S 0 0 0 0 0 0 0.1789 1.4831 -0.1370 N 0 0 0 0 0 0 1.7071 -1.7171 -0.4351 O 0 0 0 0 0 0 3.0420 -2.2226 -0.4413 C 0 0 0 0 0 0 2.9991 -3.7520 -0.4701 C 0 0 0 0 0 0 4.0136 -4.4023 -0.7194 O 0 0 0 0 0 0 1.8192 -4.3284 -0.2057 N 0 0 0 0 0 0 1.6781 -5.7156 -0.1946 N 0 0 0 0 0 0 -1.8421 -1.1959 -2.1656 H 0 0 0 0 0 0 -0.2792 -1.9087 -1.8680 H 0 0 0 0 0 0 -1.2391 -3.3379 -0.0475 H 0 0 0 0 0 0 -2.1282 -3.5741 -1.5394 H 0 0 0 0 0 0 -2.2418 -1.9667 1.6910 H 0 0 0 0 0 0 -3.8132 -1.2522 1.3910 H 0 0 0 0 0 0 -1.9680 0.4439 1.1680 H 0 0 0 0 0 0 -2.8764 0.2718 -0.3195 H 0 0 0 0 0 0 3.5848 -1.8621 -1.3163 H 0 0 0 0 0 0 3.5834 -1.9090 0.4526 H 0 0 0 0 0 0 1.0240 -3.7368 0.0009 H 0 0 0 0 0 0 1.4387 -6.0311 -1.1328 H 0 0 0 0 0 0 2.5905 -6.1161 0.0272 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC01093050 > 27.2178 > 9.09432e-05 > 1 > ZINC01093050-321 $$$$ 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 > ZINC01203477-322 $$$$ ZINC01204091 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -3.4462 2.9450 0.6018 C 0 0 0 0 0 0 -2.4491 1.8592 0.2210 C 0 0 0 0 0 0 -2.8656 0.7885 -0.2113 O 0 0 0 0 0 0 -1.1520 2.1750 0.3793 N 0 0 0 0 0 0 0.0050 1.3890 0.1218 C 0 0 0 0 0 0 1.2382 2.0666 0.0223 C 0 0 0 0 0 0 2.4298 1.3555 -0.2149 C 0 0 0 0 0 0 2.4107 -0.0466 -0.3471 C 0 0 0 0 0 0 1.1806 -0.7301 -0.2387 C 0 0 0 0 0 0 -0.0120 -0.0207 -0.0019 C 0 0 0 0 0 0 3.5709 -0.6894 -0.5769 N 0 0 0 0 0 0 3.7877 -2.1073 -0.8424 C 0 0 1 0 0 0 3.1085 -2.4590 -1.6201 H 0 0 0 0 0 0 5.2296 -2.4128 -1.2788 C 0 0 0 0 0 0 5.7715 -1.7927 -2.1889 O 0 0 0 0 0 0 5.8419 -3.3481 -0.5490 N 0 0 0 0 0 0 5.1473 -3.8237 0.4767 C 0 0 0 0 0 0 5.5760 -4.6840 1.2397 O 0 0 0 0 0 0 3.5698 -3.0992 0.6539 S 0 0 0 0 0 0 -3.3114 3.8264 -0.0249 H 0 0 0 0 0 0 -4.4670 2.5858 0.4659 H 0 0 0 0 0 0 -3.3242 3.2298 1.6467 H 0 0 0 0 0 0 -0.9765 3.1182 0.6843 H 0 0 0 0 0 0 1.2839 3.1411 0.1202 H 0 0 0 0 0 0 3.3592 1.9006 -0.2908 H 0 0 0 0 0 0 1.1284 -1.8036 -0.3341 H 0 0 0 0 0 0 -0.9278 -0.5851 0.0869 H 0 0 0 0 0 0 4.3502 -0.1215 -0.8891 H 0 0 0 0 0 0 6.7822 -3.6451 -0.7384 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M END > ZINC01204091 > 12_R_19_11_14_13 > -27.5668 > 0.000112407 > 1 > 12_R_19_11_14_13 > 12_R_19_11_14_13 > ZINC01204091-323 $$$$ ZINC01204093 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.4050 8.3130 6.3774 C 0 0 0 0 0 0 1.2502 7.5414 5.7535 C 0 0 0 0 0 0 0.2912 7.2291 6.4532 O 0 0 0 0 0 0 1.3840 7.2415 4.4499 N 0 0 0 0 0 0 0.4923 6.5441 3.5890 C 0 0 0 0 0 0 -0.8830 6.3558 3.8647 C 0 0 0 0 0 0 -1.7057 5.6684 2.9524 C 0 0 0 0 0 0 -1.1726 5.1651 1.7463 C 0 0 0 0 0 0 0.1942 5.3596 1.4670 C 0 0 0 0 0 0 1.0183 6.0472 2.3781 C 0 0 0 0 0 0 -1.9262 4.4996 0.8513 N 0 0 0 0 0 0 -3.3236 4.0954 0.9609 C 0 0 2 0 0 0 -3.5032 3.5942 1.9129 H 0 0 0 0 0 0 -3.7574 3.1553 -0.1752 C 0 0 0 0 0 0 -3.1158 2.1476 -0.4570 O 0 0 0 0 0 0 -4.8340 3.5641 -0.8506 N 0 0 0 0 0 0 -5.3264 4.7422 -0.4898 C 0 0 0 0 0 0 -6.3098 5.2519 -1.0183 O 0 0 0 0 0 0 -4.4347 5.5127 0.7970 S 0 0 0 0 0 0 2.5604 9.2587 5.8585 H 0 0 0 0 0 0 2.1917 8.5323 7.4242 H 0 0 0 0 0 0 3.3241 7.7289 6.3345 H 0 0 0 0 0 0 2.2606 7.5146 4.0369 H 0 0 0 0 0 0 -1.3356 6.7350 4.7684 H 0 0 0 0 0 0 -2.7480 5.5383 3.1990 H 0 0 0 0 0 0 0.6246 4.9864 0.5494 H 0 0 0 0 0 0 2.0621 6.1818 2.1365 H 0 0 0 0 0 0 -1.4295 3.9612 0.1508 H 0 0 0 0 0 0 -5.2235 3.0343 -1.6094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M END > ZINC01204093 > 12_S_19_11_14_13 > -27.5659 > 7.51753e-05 > 1 > 12_S_19_11_14_13 > 12_S_19_11_14_13 > ZINC01204093-324 $$$$ ZINC01229166 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -1.7571 8.4829 -0.0176 C 0 0 0 0 0 0 -3.0507 7.8960 -0.0248 O 0 0 0 0 0 0 -3.1423 6.5188 -0.0196 C 0 0 0 0 0 0 -2.0308 5.6401 -0.0075 C 0 0 0 0 0 0 -2.2159 4.2392 -0.0029 C 0 0 0 0 0 0 -3.5297 3.7191 -0.0105 C 0 0 0 0 0 0 -4.6409 4.5809 -0.0226 C 0 0 0 0 0 0 -4.4419 5.9763 -0.0270 C 0 0 0 0 0 0 -5.4957 6.8394 -0.0386 O 0 0 0 0 0 0 -6.5685 3.7644 -0.0335 I 0 0 0 0 0 0 -1.0384 3.3453 0.0097 C 0 0 0 0 0 0 -1.0958 2.0785 0.0147 N 0 0 0 0 0 0 0.0848 1.3334 0.0267 N 0 0 0 0 0 0 0.1127 -0.0102 0.0327 C 0 0 0 0 0 0 1.3398 -0.4947 0.0439 N 0 0 0 0 0 0 2.1225 0.6413 0.0450 N 0 0 0 0 0 0 1.3919 1.7206 0.0349 N 0 0 0 0 0 0 -1.0478 -0.7616 0.0272 N 0 0 0 0 0 0 -1.1986 8.2074 0.8781 H 0 0 0 0 0 0 -1.1853 8.1998 -0.9024 H 0 0 0 0 0 0 -1.8543 9.5686 -0.0229 H 0 0 0 0 0 0 -1.0228 6.0267 -0.0016 H 0 0 0 0 0 0 -3.6984 2.6519 -0.0073 H 0 0 0 0 0 0 -5.1668 7.7278 -0.0399 H 0 0 0 0 0 0 -0.0701 3.8549 0.0148 H 0 0 0 0 0 0 -1.9460 -0.3053 0.0185 H 0 0 0 0 0 0 -1.0090 -1.7677 0.0317 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 M END > ZINC01229166 > -14.1632 > 3.17922e-05 > 1 > ZINC01229166-325 $$$$ ZINC01236247 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 -0.1630 0.1333 -0.0627 C 0 0 0 0 0 0 0.0478 1.5294 0.0305 O 0 0 0 0 0 0 1.3010 2.0172 -0.0556 C 0 0 0 0 0 0 2.2985 1.3080 -0.2139 O 0 0 0 0 0 0 1.3643 3.5057 0.0594 C 0 0 0 0 0 0 2.6098 4.1551 -0.0118 C 0 0 0 0 0 0 2.5979 5.5398 0.1064 C 0 0 0 0 0 0 1.4612 6.2280 0.2721 N 0 0 0 0 0 0 0.3384 5.5260 0.3311 C 0 0 0 0 0 0 0.2292 4.2119 0.2312 N 0 0 0 0 0 0 3.7501 6.2261 0.0542 N 0 0 0 0 0 0 3.6811 7.5900 -0.2366 N 0 0 0 0 0 0 4.7019 8.4675 -0.2370 C 0 0 0 0 0 0 4.6113 10.0082 -0.8078 S 0 0 0 0 0 0 5.8154 7.9447 0.2968 N 0 0 0 0 0 0 -1.2266 -0.0879 0.0261 H 0 0 0 0 0 0 0.1858 -0.2497 -1.0226 H 0 0 0 0 0 0 0.3626 -0.3937 0.7347 H 0 0 0 0 0 0 3.5182 3.5847 -0.1424 H 0 0 0 0 0 0 -0.5772 6.0818 0.4665 H 0 0 0 0 0 0 4.5096 5.7349 -0.3895 H 0 0 0 0 0 0 2.7423 7.8931 -0.4859 H 0 0 0 0 0 0 5.7424 7.0656 0.7799 H 0 0 0 0 0 0 6.6280 8.5380 0.3674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 M END > ZINC01236247 > -176.233 > 0.000251961 > 1 > ZINC01236247-326 $$$$ ZINC01238591 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.7116 -1.1816 -2.0312 C 0 0 0 0 0 0 -1.3411 -0.6243 -2.4626 C 0 0 0 0 0 0 -0.3788 -1.7770 -2.7781 C 0 0 0 0 0 0 -1.4316 0.3712 -3.6076 C 0 0 0 0 0 0 -0.5278 1.2623 -4.1625 C 0 0 0 0 0 0 -1.2431 1.7682 -5.2489 N 0 0 0 0 0 0 -2.4800 1.2441 -5.3354 N 0 0 0 0 0 0 -2.5975 0.3943 -4.3759 N 0 0 0 0 0 0 -0.8540 2.6970 -6.2365 C 0 0 0 0 0 0 -1.1078 4.0944 -6.1285 C 0 0 0 0 0 0 -0.6806 4.7162 -7.1953 N 0 0 0 0 0 0 -0.1395 3.7007 -8.0026 O 0 0 0 0 0 0 -0.2669 2.4460 -7.3814 N 0 0 0 0 0 0 -1.7184 4.7792 -5.0687 N 0 0 0 0 0 0 0.9157 1.6606 -3.8957 C 0 0 0 0 0 0 1.8672 0.9215 -4.8495 C 0 0 0 0 0 0 1.4160 1.5024 -2.4530 C 0 0 0 0 0 0 1.1020 3.0388 -4.1394 O 0 0 0 0 0 0 -0.8979 0.0904 -1.3373 O 0 0 0 0 0 0 -3.1669 -1.7669 -2.8311 H 0 0 0 0 0 0 -2.6215 -1.8369 -1.1642 H 0 0 0 0 0 0 -3.4114 -0.3856 -1.7741 H 0 0 0 0 0 0 0.6208 -1.4227 -3.0197 H 0 0 0 0 0 0 -0.2899 -2.4616 -1.9345 H 0 0 0 0 0 0 -0.7338 -2.3502 -3.6350 H 0 0 0 0 0 0 -1.6565 4.3237 -4.1695 H 0 0 0 0 0 0 -1.5715 5.7758 -5.0515 H 0 0 0 0 0 0 2.9089 1.1986 -4.6853 H 0 0 0 0 0 0 1.7946 -0.1577 -4.7137 H 0 0 0 0 0 0 1.6386 1.1271 -5.8950 H 0 0 0 0 0 0 0.7855 2.0462 -1.7489 H 0 0 0 0 0 0 1.4539 0.4604 -2.1433 H 0 0 0 0 0 0 2.4307 1.8831 -2.3319 H 0 0 0 0 0 0 2.0097 3.2548 -3.9808 H 0 0 0 0 0 0 -1.4905 0.8185 -1.2217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC01238591 > -20.0564 > 0.000134541 > 1 > ZINC01238591-327 $$$$ ZINC01253136 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 1.1558 0.9536 -0.4953 C 0 0 0 0 0 0 0.6944 -0.4827 -0.3814 C 0 0 0 0 0 0 0.9604 -1.0975 0.7657 N 0 0 0 0 0 0 0.5238 -2.3391 0.7727 C 0 0 0 0 0 0 -0.0945 -3.0027 -0.1811 N 0 0 0 0 0 0 -0.2803 -2.2414 -1.2537 C 0 0 0 0 0 0 0.0833 -0.9899 -1.4451 N 0 0 0 0 0 0 -0.9036 -2.8330 -2.3190 N 0 0 0 0 0 0 -0.7355 -4.2057 -2.4795 N 0 0 0 0 0 0 -0.4810 -4.8530 -3.6404 C 0 0 0 0 0 0 -0.4891 -4.1071 -5.1342 S 0 0 0 0 0 0 -0.2180 -6.3352 -3.4921 C 0 0 0 0 0 0 1.1300 -6.5652 -2.8086 C 0 0 0 0 0 0 1.2186 -6.6315 -1.5820 O 0 0 0 0 0 0 2.1490 -6.6747 -3.6708 O 0 0 0 0 0 0 3.4585 -6.8743 -3.1690 C 0 0 0 0 0 0 0.7591 -3.0317 1.9163 N 0 0 0 0 0 0 2.1605 0.9900 -0.9152 H 0 0 0 0 0 0 0.4907 1.5256 -1.1427 H 0 0 0 0 0 0 1.1731 1.4359 0.4823 H 0 0 0 0 0 0 -0.8799 -2.2825 -3.1673 H 0 0 0 0 0 0 -0.6098 -4.6726 -1.5851 H 0 0 0 0 0 0 -1.0131 -6.7892 -2.9013 H 0 0 0 0 0 0 -0.2209 -6.8155 -4.4709 H 0 0 0 0 0 0 4.1668 -6.9407 -3.9947 H 0 0 0 0 0 0 3.7590 -6.0448 -2.5275 H 0 0 0 0 0 0 3.5174 -7.7988 -2.5931 H 0 0 0 0 0 0 1.4201 -2.6314 2.5605 H 0 0 0 0 0 0 0.6670 -4.0328 1.8733 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC01253136 > -239.077 > 0.000107349 > 1 > ZINC01253136-328 $$$$ ZINC01286994 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.6919 5.8517 0.7778 C 0 0 0 0 0 0 2.0243 6.2733 0.3962 N 0 0 0 0 0 0 3.1586 5.4598 0.4391 C 0 0 0 0 0 0 4.3768 5.9439 0.0719 C 0 0 0 0 0 0 4.5651 7.3196 -0.3648 C 0 0 0 0 0 0 5.6573 7.7713 -0.7117 O 0 0 0 0 0 0 3.3920 8.0993 -0.3834 N 0 0 0 0 0 0 2.1171 7.6150 -0.0446 C 0 0 0 0 0 0 1.1152 8.3301 -0.1344 O 0 0 0 0 0 0 3.4810 9.4754 -0.8298 C 0 0 0 0 0 0 2.9841 4.1166 0.8191 N 0 0 0 0 0 0 3.8679 3.2517 1.3477 C 0 0 0 0 0 0 5.0332 3.5290 1.6149 O 0 0 0 0 0 0 3.3495 1.8439 1.6406 C 0 0 0 0 0 0 1.5286 1.6830 1.6084 S 0 0 0 0 0 0 1.4042 -0.0239 2.0082 C 0 0 0 0 0 0 0.2164 -0.6018 2.2165 N 0 0 0 0 0 0 -0.6960 -0.1800 2.1819 H 0 0 0 0 0 0 0.5475 -1.8700 2.4831 C 0 0 0 0 0 0 1.8588 -2.1008 2.4485 N 0 0 0 0 0 0 2.4254 -0.8775 2.1333 N 0 0 0 0 0 0 0.2777 6.6044 1.4526 H 0 0 0 0 0 0 0.1056 5.7725 -0.1393 H 0 0 0 0 0 0 0.7295 4.9010 1.3041 H 0 0 0 0 0 0 5.2582 5.3221 0.0713 H 0 0 0 0 0 0 4.5030 9.8430 -0.7326 H 0 0 0 0 0 0 3.1525 9.4919 -1.8696 H 0 0 0 0 0 0 2.8356 10.0876 -0.1975 H 0 0 0 0 0 0 2.0449 3.7546 0.7446 H 0 0 0 0 0 0 3.7176 1.5382 2.6210 H 0 0 0 0 0 0 3.7868 1.1617 0.9105 H 0 0 0 0 0 0 -0.1767 -2.6406 2.7062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 M END > ZINC01286994 > -32.8958 > 9.43414e-05 > 1 > ZINC01286994-329 $$$$ ZINC01292790 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -6.6911 5.3068 -6.0865 C 0 0 0 0 0 0 -5.7934 5.5066 -4.8704 C 0 0 0 0 0 0 -5.5806 6.6517 -4.4753 O 0 0 0 0 0 0 -5.2190 4.2946 -4.2227 C 0 0 0 0 0 0 -5.4963 2.9891 -4.6926 C 0 0 0 0 0 0 -4.9343 1.8706 -4.0484 C 0 0 0 0 0 0 -4.0915 2.0433 -2.9351 C 0 0 0 0 0 0 -3.8018 3.3399 -2.4574 C 0 0 0 0 0 0 -4.3717 4.4549 -3.1031 C 0 0 0 0 0 0 -3.0038 3.5553 -1.3946 N 0 0 0 0 0 0 -2.3442 2.5763 -0.5425 C 0 0 1 0 0 0 -3.0793 1.8401 -0.2108 H 0 0 0 0 0 0 -1.1888 1.8462 -1.2379 C 0 0 0 0 0 0 -0.1107 1.2478 0.1041 S 0 0 0 0 0 0 -0.3596 -0.1803 0.3351 O 0 0 0 0 0 0 1.2448 1.7689 -0.1110 O 0 0 0 0 0 0 -0.9093 2.2049 1.4302 C 0 0 0 0 0 0 -1.7416 3.2558 0.7028 C 0 0 2 0 0 0 -1.0875 4.0722 0.3884 H 0 0 0 0 0 0 -2.7713 3.7685 1.5248 O 0 0 0 0 0 0 -7.5659 4.7149 -5.8195 H 0 0 0 0 0 0 -7.0311 6.2714 -6.4628 H 0 0 0 0 0 0 -6.1454 4.8010 -6.8823 H 0 0 0 0 0 0 -6.1397 2.8230 -5.5442 H 0 0 0 0 0 0 -5.1520 0.8747 -4.4064 H 0 0 0 0 0 0 -3.6869 1.1661 -2.4551 H 0 0 0 0 0 0 -4.1550 5.4517 -2.7442 H 0 0 0 0 0 0 -3.1831 4.4222 -0.9019 H 0 0 0 0 0 0 -0.5900 2.5187 -1.8497 H 0 0 0 0 0 0 -1.4935 0.9969 -1.8440 H 0 0 0 0 0 0 -1.5325 1.5053 1.9854 H 0 0 0 0 0 0 -0.1402 2.6078 2.0857 H 0 0 0 0 0 0 -2.3964 4.3535 2.1662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 M END > ZINC01292790 > 11_R_10_13_18_12 > 18_R_20_17_11_19 > -41.0619 > 8.89658e-05 > 1 > 11_R_10_13_18_12 > 18_R_20_17_11_19 > 11_R_10_13_18_12 > 18_R_20_17_11_19 > ZINC01292790-330 $$$$ ZINC01319731 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.2707 5.3133 -1.4568 C 0 0 0 0 0 0 -2.7961 3.8982 -1.2826 C 0 0 0 0 0 0 -3.9894 3.6326 -1.4077 O 0 0 0 0 0 0 -1.8305 3.0274 -0.9631 O 0 0 0 0 0 0 -2.1276 1.6385 -0.8189 C 0 0 1 0 0 0 -3.0013 1.3592 -1.4100 H 0 0 0 0 0 0 -0.9123 0.8344 -1.2439 C 0 0 0 0 0 0 -0.1155 0.6965 0.0626 C 0 0 2 0 0 0 0.1943 -0.3288 0.2830 H 0 0 0 0 0 0 -0.9232 1.1784 1.0969 O 0 0 0 0 0 0 -2.2726 1.2120 0.6492 C 0 0 1 0 0 0 -2.6732 0.1962 0.6701 H 0 0 0 0 0 0 -3.1314 2.1232 1.5416 C 0 0 0 0 0 0 -3.4882 1.4366 2.7266 O 0 0 0 0 0 0 1.1456 1.5221 0.0049 N 0 0 0 0 0 0 1.2198 2.7947 0.5510 C 0 0 0 0 0 0 2.3503 3.5331 0.4977 C 0 0 0 0 0 0 3.4828 2.9331 -0.1696 C 0 0 0 0 0 0 3.4010 1.7333 -0.6989 N 0 0 0 0 0 0 2.2647 0.9737 -0.6529 C 0 0 0 0 0 0 2.2141 -0.1367 -1.1752 O 0 0 0 0 0 0 4.6518 3.5748 -0.2773 N 0 0 0 0 0 0 -1.8900 5.6936 -0.5096 H 0 0 0 0 0 0 -1.4647 5.3279 -2.1901 H 0 0 0 0 0 0 -3.0669 5.9722 -1.8028 H 0 0 0 0 0 0 -0.3298 1.2959 -2.0422 H 0 0 0 0 0 0 -1.2070 -0.1643 -1.5669 H 0 0 0 0 0 0 -2.6043 3.0487 1.7762 H 0 0 0 0 0 0 -4.0535 2.3922 1.0248 H 0 0 0 0 0 0 -3.9602 2.0268 3.2946 H 0 0 0 0 0 0 0.3583 3.2267 1.0379 H 0 0 0 0 0 0 2.3677 4.5168 0.9428 H 0 0 0 0 0 0 5.3996 3.0929 -0.7540 H 0 0 0 0 0 0 4.7936 4.4899 0.1174 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC01319731 > 5_S_4_11_7_6 > 8_S_10_15_7_9 > 11_S_10_5_13_12 > -21.6615 > 0.000106631 > 1 > 5_S_4_11_7_6 > 8_S_10_15_7_9 > 11_S_10_5_13_12 > 5_S_4_11_7_6 > 8_S_10_15_7_9 > 11_S_10_5_13_12 > ZINC01319731-331 $$$$ ZINC01319787 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.1504 3.2566 -0.0420 C 0 0 0 0 0 0 -0.0874 3.7397 -0.2849 C 0 0 0 0 0 0 -1.1877 2.8284 -0.0640 C 0 0 0 0 0 0 -0.9715 1.5981 0.3407 N 0 0 0 0 0 0 0.2774 1.0916 0.5756 C 0 0 0 0 0 0 0.4006 -0.0756 0.9272 O 0 0 0 0 0 0 1.3834 1.9648 0.4110 N 0 0 0 0 0 0 2.8392 1.5344 0.5600 C 0 0 1 0 0 0 3.3653 2.4517 0.8260 H 0 0 0 0 0 0 3.1418 0.4249 1.5771 C 0 0 0 0 0 0 3.2830 -0.8297 0.7114 C 0 0 1 0 0 0 2.5038 -1.5564 0.9463 H 0 0 0 0 0 0 3.0950 -0.3367 -0.7446 C 0 0 1 0 0 0 2.0644 -0.5229 -1.0502 H 0 0 0 0 0 0 3.3018 1.0688 -0.6633 O 0 0 0 0 0 0 4.0531 -0.9470 -1.7831 C 0 0 0 0 0 0 3.5883 -0.7002 -3.0993 O 0 0 0 0 0 0 4.5406 -1.4469 0.9571 O 0 0 0 0 0 0 -2.4585 3.2001 -0.2683 N 0 0 0 0 0 0 -0.3372 5.3590 -0.8356 Cl 0 0 0 0 0 0 1.9867 3.9151 -0.2238 H 0 0 0 0 0 0 4.0881 0.6730 2.0588 H 0 0 0 0 0 0 2.3849 0.3612 2.3584 H 0 0 0 0 0 0 5.0627 -0.5556 -1.6524 H 0 0 0 0 0 0 4.1065 -2.0277 -1.6457 H 0 0 0 0 0 0 4.2247 -1.0361 -3.7110 H 0 0 0 0 0 0 4.5034 -1.8753 1.7999 H 0 0 0 0 0 0 -2.6707 4.1277 -0.6022 H 0 0 0 0 0 0 -3.1837 2.5159 -0.1167 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC01319787 > 8_R_15_7_10_9 > 11_S_18_13_10_12 > 13_S_15_11_16_14 > 5.1915 > 8.25684e-05 > 1 > 8_R_15_7_10_9 > 11_S_18_13_10_12 > 13_S_15_11_16_14 > 8_R_15_7_10_9 > 11_S_18_13_10_12 > 13_S_15_11_16_14 > ZINC01319787-332 $$$$ ZINC01319807 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -4.1203 -0.4291 1.3080 C 0 0 0 0 0 0 -2.9377 -0.2130 0.7327 N 0 0 0 0 0 0 -1.9235 -0.7115 1.4904 C 0 0 0 0 0 0 -2.0472 -1.3771 2.7363 C 0 0 0 0 0 0 -3.3699 -1.5224 3.2115 C 0 0 0 0 0 0 -4.3839 -1.0318 2.4657 N 0 0 0 0 0 0 -3.6975 -2.3069 4.7137 Cl 0 0 0 0 0 0 -0.8040 -1.7511 3.2271 N 0 0 0 0 0 0 0.0052 -1.3072 2.2632 C 0 0 0 0 0 0 -0.5679 -0.6680 1.2214 N 0 0 0 0 0 0 0.0754 -0.0864 0.0042 C 0 0 1 0 0 0 -0.4194 -0.5783 -0.8354 H 0 0 0 0 0 0 -0.0509 1.4472 -0.0005 C 0 0 0 0 0 0 1.3887 1.9179 -0.1336 C 0 0 1 0 0 0 1.5628 2.8438 0.4163 H 0 0 0 0 0 0 2.1714 0.7511 0.4851 C 0 0 1 0 0 0 2.0912 0.8257 1.5716 H 0 0 0 0 0 0 1.4367 -0.3868 0.0452 O 0 0 0 0 0 0 3.6477 0.6408 0.0714 C 0 0 0 0 0 0 4.3550 -0.1432 1.0165 O 0 0 0 0 0 0 1.7307 2.1308 -1.4939 O 0 0 0 0 0 0 -4.9801 -0.0629 0.7653 H 0 0 0 0 0 0 1.0767 -1.4517 2.3173 H 0 0 0 0 0 0 -0.7039 1.7792 -0.8085 H 0 0 0 0 0 0 -0.4747 1.7893 0.9449 H 0 0 0 0 0 0 3.7346 0.2159 -0.9296 H 0 0 0 0 0 0 4.1035 1.6311 0.0414 H 0 0 0 0 0 0 5.2083 -0.3429 0.6619 H 0 0 0 0 0 0 1.1952 2.8278 -1.8425 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 M END > ZINC01319807 > 11_R_18_10_13_12 > 14_S_21_16_13_15 > 16_S_18_14_19_17 > 6.04148 > 0.000181343 > 1 > 11_R_18_10_13_12 > 14_S_21_16_13_15 > 16_S_18_14_19_17 > 11_R_18_10_13_12 > 14_S_21_16_13_15 > 16_S_18_14_19_17 > ZINC01319807-333 $$$$ ZINC01319993 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.1605 3.2592 -0.0243 C 0 0 0 0 0 0 -0.0801 3.7350 -0.2585 C 0 0 0 0 0 0 -1.1876 2.8348 -0.0478 C 0 0 0 0 0 0 -0.9708 1.6018 0.3472 N 0 0 0 0 0 0 0.2789 1.0912 0.5770 C 0 0 0 0 0 0 0.3997 -0.0794 0.9199 O 0 0 0 0 0 0 1.3887 1.9632 0.4180 N 0 0 0 0 0 0 2.8432 1.5275 0.5661 C 0 0 1 0 0 0 3.3704 2.4421 0.8388 H 0 0 0 0 0 0 3.1410 0.4111 1.5767 C 0 0 0 0 0 0 3.2783 -0.8386 0.7034 C 0 0 1 0 0 0 2.4950 -1.5629 0.9316 H 0 0 0 0 0 0 3.0962 -0.3356 -0.7501 C 0 0 1 0 0 0 2.0658 -0.5158 -1.0599 H 0 0 0 0 0 0 3.3083 1.0684 -0.6591 O 0 0 0 0 0 0 4.0556 -0.9433 -1.7891 C 0 0 0 0 0 0 3.5977 -0.6876 -3.1060 O 0 0 0 0 0 0 4.5320 -1.4639 0.9490 O 0 0 0 0 0 0 -2.4565 3.2107 -0.2488 N 0 0 0 0 0 0 -0.3763 5.7681 -0.9356 I 0 0 0 0 0 0 1.9950 3.9206 -0.2035 H 0 0 0 0 0 0 4.0878 0.6530 2.0605 H 0 0 0 0 0 0 2.3830 0.3457 2.3568 H 0 0 0 0 0 0 5.0662 -0.5567 -1.6520 H 0 0 0 0 0 0 4.1043 -2.0249 -1.6578 H 0 0 0 0 0 0 4.2349 -1.0235 -3.7166 H 0 0 0 0 0 0 4.4902 -1.8955 1.7899 H 0 0 0 0 0 0 -2.6788 4.1368 -0.5771 H 0 0 0 0 0 0 -3.1776 2.5216 -0.0980 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC01319993 > 8_R_15_7_10_9 > 11_S_18_13_10_12 > 13_S_15_11_16_14 > 3.35079 > 0.000142469 > 1 > 8_R_15_7_10_9 > 11_S_18_13_10_12 > 13_S_15_11_16_14 > 8_R_15_7_10_9 > 11_S_18_13_10_12 > 13_S_15_11_16_14 > ZINC01319993-334 $$$$ ZINC01385599 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 -1.4227 -0.6150 -0.4595 C 0 0 0 0 0 0 -0.1282 0.0400 -0.1092 C 0 0 0 0 0 0 1.1460 -0.4115 0.0961 C 0 0 0 0 0 0 1.9149 0.7653 0.3690 C 0 0 0 0 0 0 1.1383 1.8423 0.3396 N 0 0 0 0 0 0 -0.1554 1.3906 0.0462 O 0 0 0 0 0 0 3.3954 0.8105 0.6363 C 0 0 0 0 0 0 4.0281 -0.1055 1.1535 O 0 0 0 0 0 0 3.9757 1.9432 0.2653 N 0 0 0 0 0 0 1.5700 -1.8470 -0.0737 C 0 0 0 0 0 0 0.9599 -2.5412 -0.8840 O 0 0 0 0 0 0 2.5502 -2.3020 0.7206 N 0 0 0 0 0 0 3.0911 -3.6042 0.8193 C 0 0 0 0 0 0 2.4819 -4.7162 0.3954 N 0 0 0 0 0 0 3.2385 -5.8628 0.6436 C 0 0 0 0 0 0 4.4248 -5.6042 1.2840 C 0 0 0 0 0 0 4.6386 -3.9022 1.5965 S 0 0 0 0 0 0 -2.2557 0.0804 -0.3583 H 0 0 0 0 0 0 -1.4030 -0.9749 -1.4882 H 0 0 0 0 0 0 -1.6120 -1.4689 0.1907 H 0 0 0 0 0 0 3.3687 2.6624 -0.1042 H 0 0 0 0 0 0 4.9605 2.0793 0.4117 H 0 0 0 0 0 0 3.0633 -1.5949 1.2358 H 0 0 0 0 0 0 2.8521 -6.8230 0.3325 H 0 0 0 0 0 0 5.1814 -6.3102 1.5899 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 21 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 M END > ZINC01385599 > -41.8424 > 6.02095e-05 > 1 > ZINC01385599-335 $$$$ ZINC01395434 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -8.5347 2.4542 1.9634 C 0 0 0 0 0 0 -7.0216 2.4148 1.7194 C 0 0 0 0 0 0 -6.4703 0.6917 1.4610 S 0 0 0 0 0 0 -7.0958 0.2169 0.2192 O 0 0 0 0 0 0 -6.6965 -0.0303 2.7206 O 0 0 0 0 0 0 -4.7100 0.8237 1.1935 C 0 0 0 0 0 0 -3.8299 0.7712 2.2918 C 0 0 0 0 0 0 -2.4442 0.9152 2.0799 C 0 0 0 0 0 0 -1.9426 1.1131 0.7776 C 0 0 0 0 0 0 -2.8446 1.1909 -0.3180 C 0 0 0 0 0 0 -4.2280 1.0422 -0.1100 C 0 0 0 0 0 0 -2.3636 1.4261 -1.5509 N 0 0 0 0 0 0 -0.9533 1.7250 -1.7642 C 0 0 0 0 0 0 -0.0901 0.9891 -0.7160 C 0 0 2 0 0 0 -0.1426 -0.0865 -0.8929 H 0 0 0 0 0 0 -0.5801 1.2494 0.6090 O 0 0 0 0 0 0 1.3901 1.4000 -0.8000 C 0 0 0 0 0 0 1.9455 1.5406 -1.8904 O 0 0 0 0 0 0 2.0354 1.5870 0.3593 N 0 0 0 0 0 0 3.3843 1.9413 0.3843 N 0 0 0 0 0 0 -9.0762 2.0369 1.1133 H 0 0 0 0 0 0 -8.8020 1.8654 2.8420 H 0 0 0 0 0 0 -8.8865 3.4736 2.1204 H 0 0 0 0 0 0 -6.4726 2.8114 2.5713 H 0 0 0 0 0 0 -6.7487 2.9838 0.8326 H 0 0 0 0 0 0 -4.2230 0.6124 3.2862 H 0 0 0 0 0 0 -1.7629 0.8662 2.9165 H 0 0 0 0 0 0 -4.9267 1.0943 -0.9322 H 0 0 0 0 0 0 -2.9902 1.4683 -2.3426 H 0 0 0 0 0 0 -0.8000 2.8028 -1.6930 H 0 0 0 0 0 0 -0.6612 1.4262 -2.7722 H 0 0 0 0 0 0 1.5316 1.4674 1.2285 H 0 0 0 0 0 0 3.8032 1.6228 -0.4906 H 0 0 0 0 0 0 3.4605 2.9568 0.3958 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC01395434 > 14_S_16_17_13_15 > 7.22137 > 9.0879e-05 > 1 > 14_S_16_17_13_15 > 14_S_16_17_13_15 > ZINC01395434-336 $$$$ ZINC01395785 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 4.2544 1.9040 0.0020 C 0 0 0 0 0 0 3.3104 0.7946 0.0322 N 0 0 0 0 0 0 4.0064 -0.4831 0.1263 C 0 0 0 0 0 0 1.9286 0.9453 -0.0268 C 0 0 0 0 0 0 1.1956 2.0525 -0.1090 N 0 0 0 0 0 0 -0.1103 1.6185 -0.1395 N 0 0 0 0 0 0 -0.0682 0.2795 -0.0719 C 0 0 0 0 0 0 1.2053 -0.2017 -0.0013 O 0 0 0 0 0 0 -1.1826 -0.6762 -0.0720 C 0 0 0 0 0 0 -0.9326 -2.0588 -0.1663 C 0 0 0 0 0 0 -1.9138 -2.9835 -0.1694 N 0 0 0 0 0 0 -3.1415 -2.5179 -0.0833 C 0 0 0 0 0 0 -3.5216 -1.2576 0.0201 N 0 0 0 0 0 0 -2.5486 -0.3322 0.0260 C 0 0 0 0 0 0 -2.9990 0.9217 0.1411 N 0 0 0 0 0 0 -4.1296 -3.4461 -0.0950 N 0 0 0 0 0 0 4.8119 1.9619 0.9375 H 0 0 0 0 0 0 4.9626 1.7903 -0.8196 H 0 0 0 0 0 0 3.7389 2.8558 -0.1359 H 0 0 0 0 0 0 3.6037 -1.0703 0.9527 H 0 0 0 0 0 0 3.8643 -1.0544 -0.7918 H 0 0 0 0 0 0 5.0787 -0.3687 0.2913 H 0 0 0 0 0 0 0.0723 -2.4468 -0.2437 H 0 0 0 0 0 0 -2.3676 1.7094 0.0526 H 0 0 0 0 0 0 -3.9889 1.1052 0.1012 H 0 0 0 0 0 0 -3.8591 -4.4022 0.0625 H 0 0 0 0 0 0 -5.0421 -3.1421 0.2001 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 M END > ZINC01395785 > -118.43 > 0.000127379 > 1 > ZINC01395785-337 $$$$ ZINC01395785 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 4.2452 1.9084 -0.0150 C 0 0 0 0 0 0 3.3125 0.7878 0.0123 N 0 0 0 0 0 0 4.0353 -0.4787 0.0305 C 0 0 0 0 0 0 1.9307 0.9324 0.0101 C 0 0 0 0 0 0 1.1868 2.0358 0.0054 N 0 0 0 0 0 0 -0.1168 1.5988 0.0011 N 0 0 0 0 0 0 -0.0649 0.2622 0.0025 C 0 0 0 0 0 0 1.2100 -0.2194 0.0078 O 0 0 0 0 0 0 -1.1785 -0.6970 -0.0016 C 0 0 0 0 0 0 -0.9153 -2.0768 -0.0111 C 0 0 0 0 0 0 -3.1878 -2.5593 -0.0095 C 0 0 0 0 0 0 -3.5090 -1.2738 -0.0003 N 0 0 0 0 0 0 -2.5409 -0.3414 0.0038 C 0 0 0 0 0 0 -2.9954 0.9175 0.0135 N 0 0 0 0 0 0 -4.2132 -3.4638 -0.0133 N 0 0 0 0 0 0 4.7779 1.9900 0.9334 H 0 0 0 0 0 0 4.9780 1.7908 -0.8146 H 0 0 0 0 0 0 3.7245 2.8524 -0.1839 H 0 0 0 0 0 0 3.5641 -1.1790 0.7208 H 0 0 0 0 0 0 4.0325 -0.9272 -0.9635 H 0 0 0 0 0 0 5.0737 -0.3597 0.3451 H 0 0 0 0 0 0 0.0884 -2.4842 -0.0160 H 0 0 0 0 0 0 -2.3519 1.7042 0.0140 H 0 0 0 0 0 0 -3.9800 1.1362 0.0144 H 0 0 0 0 0 0 -4.0539 -4.4580 -0.0196 H 0 0 0 0 0 0 -5.1651 -3.1255 -0.0086 H 0 0 0 0 0 0 -1.9271 -2.9845 -0.0149 N 0 3 0 0 0 0 -1.6805 -3.9782 -0.0220 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 19 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 22 1 0 0 0 10 27 2 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 27 28 1 0 0 0 M CHG 1 27 1 M END > ZINC01395785 > -63.7922 > 0.000128546 > 1 > ZINC01395785-338 $$$$ ZINC01395785 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 4.2452 1.9084 -0.0150 C 0 0 0 0 0 0 3.3125 0.7878 0.0123 N 0 0 0 0 0 0 4.0353 -0.4787 0.0305 C 0 0 0 0 0 0 1.9307 0.9324 0.0101 C 0 0 0 0 0 0 1.1868 2.0358 0.0054 N 0 0 0 0 0 0 -0.1168 1.5988 0.0011 N 0 0 0 0 0 0 -0.0649 0.2622 0.0025 C 0 0 0 0 0 0 1.2100 -0.2194 0.0078 O 0 0 0 0 0 0 -1.1785 -0.6970 -0.0016 C 0 0 0 0 0 0 -0.9153 -2.0768 -0.0111 C 0 0 0 0 0 0 -3.1878 -2.5593 -0.0095 C 0 0 0 0 0 0 -3.5090 -1.2738 -0.0003 N 0 0 0 0 0 0 -2.5409 -0.3414 0.0038 C 0 0 0 0 0 0 -2.9954 0.9175 0.0135 N 0 0 0 0 0 0 -4.2132 -3.4638 -0.0133 N 0 0 0 0 0 0 4.7779 1.9900 0.9334 H 0 0 0 0 0 0 4.9780 1.7908 -0.8146 H 0 0 0 0 0 0 3.7245 2.8524 -0.1839 H 0 0 0 0 0 0 3.5641 -1.1790 0.7208 H 0 0 0 0 0 0 4.0325 -0.9272 -0.9635 H 0 0 0 0 0 0 5.0737 -0.3597 0.3451 H 0 0 0 0 0 0 0.0884 -2.4842 -0.0160 H 0 0 0 0 0 0 -2.3519 1.7042 0.0140 H 0 0 0 0 0 0 -3.9800 1.1362 0.0144 H 0 0 0 0 0 0 -4.0539 -4.4580 -0.0196 H 0 0 0 0 0 0 -5.1651 -3.1255 -0.0086 H 0 0 0 0 0 0 -1.9271 -2.9845 -0.0149 N 0 3 0 0 0 0 -1.6805 -3.9782 -0.0220 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 19 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 22 1 0 0 0 10 27 2 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 27 28 1 0 0 0 M CHG 1 27 1 M END > ZINC01395785 > -63.7922 > 0.000128546 > 1 > ZINC01395785-339 $$$$ ZINC01399733 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.6959 0.1060 0.5775 C 0 0 0 0 0 0 0.3929 1.2762 0.0989 S 0 0 0 0 0 0 1.0179 2.4757 -0.4707 O 0 0 0 0 0 0 -0.6594 0.5529 -0.6260 O 0 0 0 0 0 0 -0.2925 1.7211 1.6344 N 0 0 0 0 0 0 -1.2770 0.7948 2.1840 C 0 0 0 0 0 0 -2.6776 1.4129 2.0324 C 0 0 2 0 0 0 -2.8886 1.5922 0.9768 H 0 0 0 0 0 0 -2.7275 2.6634 2.7306 O 0 0 0 0 0 0 -1.5982 3.4544 2.6621 C 0 0 0 0 0 0 -0.3693 2.9849 2.1174 C 0 0 0 0 0 0 0.7577 3.8373 2.1269 C 0 0 0 0 0 0 0.6650 5.1414 2.6477 C 0 0 0 0 0 0 -0.5541 5.6043 3.1743 C 0 0 0 0 0 0 -1.6797 4.7597 3.1850 C 0 0 0 0 0 0 2.0492 6.1700 2.6518 Cl 0 0 0 0 0 0 -3.7845 0.4974 2.5798 C 0 0 0 0 0 0 -3.6291 -0.7232 2.6410 O 0 0 0 0 0 0 -4.9128 1.0952 2.9857 N 0 0 0 0 0 0 -5.9823 0.3499 3.4818 N 0 0 0 0 0 0 2.4057 0.6136 1.2263 H 0 0 0 0 0 0 1.2481 -0.7439 1.0860 H 0 0 0 0 0 0 2.1974 -0.2286 -0.3284 H 0 0 0 0 0 0 -1.2296 -0.1739 1.6840 H 0 0 0 0 0 0 -1.0536 0.6049 3.2345 H 0 0 0 0 0 0 1.7049 3.5002 1.7337 H 0 0 0 0 0 0 -0.6219 6.6050 3.5754 H 0 0 0 0 0 0 -2.6115 5.1143 3.5997 H 0 0 0 0 0 0 -4.9888 2.1027 2.9364 H 0 0 0 0 0 0 -5.9162 -0.5886 3.0852 H 0 0 0 0 0 0 -5.8802 0.2526 4.4904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC01399733 > 7_S_9_17_6_8 > -32.5324 > 0.000114316 > 1 > 7_S_9_17_6_8 > 7_S_9_17_6_8 > ZINC01399733-340 $$$$ ZINC01399735 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 6.2176 1.0545 1.2329 C 0 0 0 0 0 0 5.1695 1.1483 -0.2467 S 0 0 0 0 0 0 4.8217 -0.2135 -0.6692 O 0 0 0 0 0 0 5.7560 2.1082 -1.1904 O 0 0 0 0 0 0 3.7221 1.8925 0.3670 N 0 0 0 0 0 0 3.7535 3.3470 0.4804 C 0 0 0 0 0 0 2.8945 3.9503 -0.6442 C 0 0 1 0 0 0 3.2921 3.6471 -1.6143 H 0 0 0 0 0 0 1.5487 3.4715 -0.5284 O 0 0 0 0 0 0 1.3928 2.1517 -0.1549 C 0 0 0 0 0 0 2.4803 1.3540 0.3016 C 0 0 0 0 0 0 2.2333 0.0252 0.7136 C 0 0 0 0 0 0 0.9344 -0.5132 0.6550 C 0 0 0 0 0 0 -0.1344 0.2752 0.1927 C 0 0 0 0 0 0 0.0956 1.6052 -0.2057 C 0 0 0 0 0 0 0.6491 -2.1370 1.1611 Cl 0 0 0 0 0 0 2.8766 5.4870 -0.6078 C 0 0 0 0 0 0 3.8022 6.1228 -0.1010 O 0 0 0 0 0 0 1.8081 6.0885 -1.1480 N 0 0 0 0 0 0 1.7062 7.4793 -1.1795 N 0 0 0 0 0 0 5.7159 0.4483 1.9832 H 0 0 0 0 0 0 7.1588 0.5876 0.9497 H 0 0 0 0 0 0 6.4023 2.0578 1.6080 H 0 0 0 0 0 0 3.3710 3.6458 1.4571 H 0 0 0 0 0 0 4.7757 3.7251 0.4265 H 0 0 0 0 0 0 3.0379 -0.5956 1.0780 H 0 0 0 0 0 0 -1.1309 -0.1399 0.1508 H 0 0 0 0 0 0 -0.7289 2.2114 -0.5502 H 0 0 0 0 0 0 1.0616 5.5260 -1.5345 H 0 0 0 0 0 0 1.2366 7.7974 -0.3336 H 0 0 0 0 0 0 2.6532 7.8599 -1.1540 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC01399735 > 7_R_9_17_6_8 > -32.5324 > 0.000102805 > 1 > 7_R_9_17_6_8 > 7_R_9_17_6_8 > ZINC01399735-341 $$$$ ZINC01402192 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.5981 6.8640 1.3448 C 0 0 0 0 0 0 -2.5332 5.8110 1.9131 C 0 0 0 0 0 0 -2.8255 5.5577 3.1971 C 0 0 0 0 0 0 -3.7639 4.4579 3.2402 C 0 0 0 0 0 0 -4.2680 3.9079 4.2134 O 0 0 0 0 0 0 -3.9925 4.1430 1.9684 N 0 0 0 0 0 0 -4.5812 3.4092 1.6017 H 0 0 0 0 0 0 -3.2602 4.9441 1.0867 N 0 0 0 0 0 0 -2.6329 4.2016 -0.3438 S 0 0 0 0 0 0 -1.9474 5.2137 -1.1593 O 0 0 0 0 0 0 -3.7263 3.3903 -0.9015 O 0 0 0 0 0 0 -1.4081 3.0521 0.2539 C 0 0 0 0 0 0 -1.5267 1.6874 0.2996 C 0 0 0 0 0 0 -0.3727 1.0482 0.8451 C 0 0 0 0 0 0 0.6085 1.9377 1.2024 C 0 0 0 0 0 0 0.1344 3.5842 0.8687 S 0 0 0 0 0 0 -2.2663 6.2228 4.4422 C 0 0 0 0 0 0 -3.3274 7.0260 5.2039 C 0 0 0 0 0 0 -2.7104 7.6642 6.3006 O 0 0 0 0 0 0 -1.9932 7.2695 0.4131 H 0 0 0 0 0 0 -1.4820 7.6993 2.0348 H 0 0 0 0 0 0 -0.6119 6.4452 1.1481 H 0 0 0 0 0 0 -2.3957 1.1412 -0.0385 H 0 0 0 0 0 0 -0.3044 -0.0256 0.9524 H 0 0 0 0 0 0 1.5788 1.7314 1.6337 H 0 0 0 0 0 0 -1.8529 5.4482 5.0897 H 0 0 0 0 0 0 -1.4329 6.8701 4.1712 H 0 0 0 0 0 0 -3.7839 7.7776 4.5580 H 0 0 0 0 0 0 -4.1239 6.3737 5.5665 H 0 0 0 0 0 0 -3.3740 8.0945 6.8203 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC01402192 > -3.60117 > 0.000116924 > 1 > ZINC01402192-342 $$$$ ZINC01407252 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -2.1523 0.6473 1.0935 C 0 0 0 0 0 0 -1.1138 1.5356 0.4417 C 0 0 0 0 0 0 0.0703 1.0497 0.0097 C 0 0 0 0 0 0 1.0501 1.9326 -0.6129 C 0 0 0 0 0 0 2.1436 1.5410 -1.0285 O 0 0 0 0 0 0 0.6701 3.2357 -0.7068 N 0 0 0 0 0 0 -0.5819 3.7073 -0.2446 C 0 0 0 0 0 0 -1.4255 2.8897 0.3024 N 0 0 0 0 0 0 -0.8436 5.4981 -0.5006 S 0 0 0 0 0 0 -2.5102 5.6958 0.2023 C 0 0 0 0 0 0 -3.0396 7.1280 0.1702 C 0 0 0 0 0 0 -4.2478 7.3326 0.0654 O 0 0 0 0 0 0 -2.1529 8.1280 0.2781 N 0 0 0 0 0 0 -2.5745 9.4564 0.2528 N 0 0 0 0 0 0 1.5871 4.1176 -1.2936 N 0 0 0 0 0 0 -1.7855 0.2735 2.0498 H 0 0 0 0 0 0 -3.0805 1.1909 1.2749 H 0 0 0 0 0 0 -2.3805 -0.2064 0.4547 H 0 0 0 0 0 0 0.3067 0.0020 0.1205 H 0 0 0 0 0 0 -3.2016 5.0535 -0.3444 H 0 0 0 0 0 0 -2.5083 5.3521 1.2368 H 0 0 0 0 0 0 -1.1626 7.9310 0.3338 H 0 0 0 0 0 0 -3.4604 9.4888 -0.2539 H 0 0 0 0 0 0 -2.7695 9.7615 1.2047 H 0 0 0 0 0 0 2.4701 3.6116 -1.3777 H 0 0 0 0 0 0 1.2711 4.3379 -2.2352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 M END > ZINC01407252 > -11.4423 > 0.00011907 > 1 > ZINC01407252-343 $$$$ ZINC01407685 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -2.7769 1.8304 -1.0365 C 0 0 0 0 0 0 -1.3995 2.2908 -0.6082 C 0 0 0 0 0 0 -0.3435 1.4459 -0.5723 C 0 0 0 0 0 0 0.9733 1.9192 -0.1540 C 0 0 0 0 0 0 1.9694 1.1945 -0.1017 O 0 0 0 0 0 0 1.0268 3.2384 0.1772 N 0 0 0 0 0 0 -0.1040 4.0786 0.1366 C 0 0 0 0 0 0 -1.2603 3.6328 -0.2405 N 0 0 0 0 0 0 0.1296 5.3827 0.5259 N 0 0 0 0 0 0 -0.8737 6.3446 0.5143 N 0 0 0 0 0 0 -0.7244 7.6526 0.8195 C 0 0 0 0 0 0 0.7284 8.3313 1.2755 S 0 0 0 0 0 0 -1.9986 8.4597 0.7153 C 0 0 0 0 0 0 -2.7362 8.3556 -0.6074 C 0 0 0 0 0 0 -3.8645 7.6536 -0.8010 C 0 0 0 0 0 0 2.2684 3.7653 0.5673 N 0 0 0 0 0 0 -3.2370 1.2326 -0.2494 H 0 0 0 0 0 0 -3.4289 2.6794 -1.2451 H 0 0 0 0 0 0 -2.7160 1.2225 -1.9398 H 0 0 0 0 0 0 -0.4602 0.4101 -0.8540 H 0 0 0 0 0 0 1.0435 5.7030 0.8293 H 0 0 0 0 0 0 -1.7733 5.9891 0.2135 H 0 0 0 0 0 0 -2.6599 8.1441 1.5235 H 0 0 0 0 0 0 -1.7868 9.5145 0.8994 H 0 0 0 0 0 0 -2.2899 8.8830 -1.4397 H 0 0 0 0 0 0 -4.3402 7.1091 0.0023 H 0 0 0 0 0 0 -4.3337 7.6159 -1.7743 H 0 0 0 0 0 0 2.7349 3.0489 1.1242 H 0 0 0 0 0 0 2.8356 3.8836 -0.2703 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 M END > ZINC01407685 > -29.337 > 0.000105066 > 1 > ZINC01407685-344 $$$$ ZINC01407743 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -2.5227 1.2136 -0.4949 C 0 0 0 0 0 0 -1.1903 1.8903 -0.2513 C 0 0 0 0 0 0 -0.0180 1.2309 -0.3951 C 0 0 0 0 0 0 1.2507 1.9109 -0.1505 C 0 0 0 0 0 0 2.3490 1.3624 -0.2638 O 0 0 0 0 0 0 1.1374 3.2162 0.2203 N 0 0 0 0 0 0 -0.1078 3.8635 0.3540 C 0 0 0 0 0 0 -1.2167 3.2341 0.1341 N 0 0 0 0 0 0 -0.0215 5.1898 0.7355 N 0 0 0 0 0 0 -1.1518 5.9481 1.0502 N 0 0 0 0 0 0 -1.4264 7.2130 0.6675 C 0 0 0 0 0 0 -2.7319 8.0340 1.2762 S 0 0 0 0 0 0 -0.5247 7.6755 -0.2332 N 0 0 0 0 0 0 -0.5553 9.0143 -0.8145 C 0 0 0 0 0 0 2.3211 3.9277 0.4810 N 0 0 0 0 0 0 -2.7318 0.4927 0.2958 H 0 0 0 0 0 0 -3.3356 1.9407 -0.5159 H 0 0 0 0 0 0 -2.5172 0.6869 -1.4496 H 0 0 0 0 0 0 -0.0064 0.1928 -0.6919 H 0 0 0 0 0 0 0.8730 5.5682 1.0167 H 0 0 0 0 0 0 -1.8282 5.4628 1.6273 H 0 0 0 0 0 0 0.1566 7.0217 -0.5851 H 0 0 0 0 0 0 0.2771 9.1476 -1.5053 H 0 0 0 0 0 0 -1.4832 9.1757 -1.3654 H 0 0 0 0 0 0 -0.4795 9.7771 -0.0381 H 0 0 0 0 0 0 2.8305 3.4135 1.1992 H 0 0 0 0 0 0 2.8992 3.8688 -0.3568 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 M END > ZINC01407743 > -36.6573 > 0.000110106 > 1 > ZINC01407743-345 $$$$ ZINC01407745 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 0.2311 5.5936 -0.7322 C 0 0 0 0 0 0 0.1028 4.1507 -0.2806 C 0 0 0 0 0 0 1.1722 3.3634 -0.0091 C 0 0 0 0 0 0 0.9832 1.9778 0.4233 C 0 0 0 0 0 0 1.9124 1.2091 0.6893 O 0 0 0 0 0 0 -0.3155 1.5791 0.5170 N 0 0 0 0 0 0 -1.4066 2.4332 0.2287 C 0 0 0 0 0 0 -1.1978 3.6541 -0.1511 N 0 0 0 0 0 0 -3.0434 1.6498 0.4467 S 0 0 0 0 0 0 -4.1401 3.0308 -0.0012 C 0 0 0 0 0 0 -5.6287 2.6977 0.0711 C 0 0 0 0 0 0 -6.4372 3.5703 0.3828 O 0 0 0 0 0 0 -6.0078 1.4475 -0.2313 N 0 0 0 0 0 0 -7.3519 1.0820 -0.1799 N 0 0 0 0 0 0 -0.5425 0.2529 0.9160 N 0 0 0 0 0 0 2.9813 4.1616 -0.2206 Br 0 0 0 0 0 0 0.7905 5.6530 -1.6664 H 0 0 0 0 0 0 -0.7468 6.0478 -0.8959 H 0 0 0 0 0 0 0.7546 6.1841 0.0204 H 0 0 0 0 0 0 -3.9370 3.8720 0.6627 H 0 0 0 0 0 0 -3.9088 3.3623 -1.0136 H 0 0 0 0 0 0 -5.3192 0.7421 -0.4560 H 0 0 0 0 0 0 -7.8180 1.7115 0.4753 H 0 0 0 0 0 0 -7.7755 1.2417 -1.0922 H 0 0 0 0 0 0 0.3610 -0.2233 0.8975 H 0 0 0 0 0 0 -0.8699 0.2498 1.8795 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 M END > ZINC01407745 > 6.73322 > 0.000209003 > 1 > ZINC01407745-346 $$$$ ZINC01408871 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -7.0789 6.8263 0.4769 C 0 0 0 0 0 0 -6.5177 5.4896 0.3392 N 0 0 0 0 0 0 -5.2916 5.2539 -0.1428 C 0 0 0 0 0 0 -4.5279 6.1498 -0.4913 O 0 0 0 0 0 0 -4.8791 3.8190 -0.1821 C 0 0 0 0 0 0 -5.6855 2.6639 -0.4313 C 0 0 0 0 0 0 -4.9805 1.5167 -0.4388 N 0 0 0 0 0 0 -3.6755 1.8907 -0.2308 N 0 0 0 0 0 0 -3.5877 3.2599 -0.0801 C 0 0 0 0 0 0 -2.4178 3.8964 0.1416 N 0 0 0 0 0 0 -1.3132 3.1547 0.2177 N 0 0 0 0 0 0 -1.3509 1.7989 0.0714 C 0 0 0 0 0 0 -2.5586 1.0612 -0.1689 C 0 0 0 0 0 0 -2.7257 -0.2643 -0.3371 N 0 0 0 0 0 0 -0.0112 1.1019 0.1970 C 0 0 0 0 0 0 0.0877 -0.0982 0.4597 O 0 0 0 0 0 0 1.0668 1.8692 -0.0237 N 0 0 0 0 0 0 2.4413 1.3927 0.0274 C 0 0 0 0 0 0 -6.4676 7.4337 1.1465 H 0 0 0 0 0 0 -7.1237 7.3279 -0.4912 H 0 0 0 0 0 0 -8.0884 6.7769 0.8847 H 0 0 0 0 0 0 -7.0734 4.7091 0.6505 H 0 0 0 0 0 0 -6.7503 2.6147 -0.6069 H 0 0 0 0 0 0 -1.9825 -0.9045 -0.0827 H 0 0 0 0 0 0 -3.6732 -0.6183 -0.3553 H 0 0 0 0 0 0 0.8889 2.8451 -0.2168 H 0 0 0 0 0 0 2.6745 0.9931 1.0156 H 0 0 0 0 0 0 2.6030 0.6023 -0.7073 H 0 0 0 0 0 0 3.1343 2.2065 -0.1859 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC01408871 > 46.0151 > 0.000103614 > 1 > ZINC01408871-347 $$$$ ZINC01409202 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -9.3468 -4.2589 1.3494 C 0 0 0 0 0 0 -7.8722 -4.2399 0.9401 C 0 0 0 0 0 0 -7.4244 -2.8978 0.8901 O 0 0 0 0 0 0 -6.1457 -2.6299 0.5486 C 0 0 0 0 0 0 -5.3408 -3.5251 0.2752 O 0 0 0 0 0 0 -5.8575 -1.1879 0.5478 C 0 0 0 0 0 0 -4.6445 -0.5937 0.2418 C 0 0 0 0 0 0 -3.4838 -1.1835 -0.1188 N 0 0 0 0 0 0 -2.4349 -0.4079 -0.3687 N 0 0 0 0 0 0 -2.5295 0.9446 -0.2641 C 0 0 0 0 0 0 -3.7326 1.6395 0.1117 C 0 0 0 0 0 0 -4.8122 0.7935 0.3674 N 0 0 0 0 0 0 -6.1107 1.0082 0.7356 C 0 0 0 0 0 0 -6.7584 -0.1563 0.8559 N 0 0 0 0 0 0 -3.9179 2.9602 0.2424 N 0 0 0 0 0 0 -1.2426 1.6904 -0.5573 C 0 0 0 0 0 0 -1.1069 2.8934 -0.3435 O 0 0 0 0 0 0 -0.2322 0.9839 -1.0729 N 0 0 0 0 0 0 -9.7235 -5.2802 1.3974 H 0 0 0 0 0 0 -9.4846 -3.8022 2.3296 H 0 0 0 0 0 0 -9.9566 -3.7078 0.6332 H 0 0 0 0 0 0 -7.7452 -4.7094 -0.0364 H 0 0 0 0 0 0 -7.2739 -4.8036 1.6574 H 0 0 0 0 0 0 -6.5602 1.9760 0.9073 H 0 0 0 0 0 0 -3.0835 3.5348 0.2488 H 0 0 0 0 0 0 -4.6928 3.2719 0.8014 H 0 0 0 0 0 0 -0.3691 -0.0079 -1.2188 H 0 0 0 0 0 0 0.6418 1.4392 -1.2802 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC01409202 > 52.1107 > 0.00013296 > 1 > ZINC01409202-348 $$$$ ZINC01409202 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -9.4386 -4.1649 1.3548 C 0 0 0 0 0 0 -7.9578 -4.2210 0.9698 C 0 0 0 0 0 0 -7.4409 -2.8995 0.8990 O 0 0 0 0 0 0 -6.1463 -2.7176 0.5724 C 0 0 0 0 0 0 -5.3567 -3.6251 0.3258 O 0 0 0 0 0 0 -5.7941 -1.2787 0.5494 C 0 0 0 0 0 0 -4.5959 -0.6763 0.2551 C 0 0 0 0 0 0 -3.3943 -1.1946 -0.1088 N 0 0 0 0 0 0 -2.3698 -0.3684 -0.3742 N 0 0 0 0 0 0 -2.4939 0.9875 -0.2809 C 0 0 0 0 0 0 -3.7440 1.5567 0.1186 C 0 0 0 0 0 0 -4.7958 0.6776 0.3753 N 0 0 0 0 0 0 -6.0662 0.9358 0.7056 C 0 0 0 0 0 0 -3.9934 2.8735 0.2638 N 0 0 0 0 0 0 -1.2594 1.8126 -0.5990 C 0 0 0 0 0 0 -1.2326 3.0308 -0.4493 O 0 0 0 0 0 0 -0.1908 1.1627 -1.0597 N 0 0 0 0 0 0 -9.8578 -5.1700 1.4153 H 0 0 0 0 0 0 -9.5790 -3.6912 2.3266 H 0 0 0 0 0 0 -10.0202 -3.6101 0.6182 H 0 0 0 0 0 0 -7.8397 -4.7196 0.0062 H 0 0 0 0 0 0 -7.4002 -4.8005 1.7076 H 0 0 0 0 0 0 -6.4978 1.9182 0.8281 H 0 0 0 0 0 0 -3.1892 3.4562 0.0189 H 0 0 0 0 0 0 -4.3844 3.1916 1.1382 H 0 0 0 0 0 0 -0.2207 0.1609 -1.1765 H 0 0 0 0 0 0 0.6382 1.6933 -1.2801 H 0 0 0 0 0 0 -6.6824 -0.2590 0.8215 N 0 3 0 0 0 0 -7.6567 -0.4140 1.0568 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 23 1 0 0 0 13 28 2 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 28 29 1 0 0 0 M CHG 1 28 1 M END > ZINC01409202 > 66.69 > 0.000103732 > 1 > ZINC01409202-349 $$$$ ZINC01409210 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -8.5593 -0.8772 0.2184 C 0 0 0 0 0 0 -7.1671 -0.4507 0.1972 N 0 0 0 0 0 0 -6.7585 0.8104 -0.0241 C 0 0 0 0 0 0 -7.5632 1.7237 -0.2243 O 0 0 0 0 0 0 -5.2634 1.0467 0.0039 C 0 0 0 0 0 0 -4.7216 2.3747 0.0972 C 0 0 0 0 0 0 -3.3261 2.4132 0.0900 N 0 0 0 0 0 0 -2.4114 3.4273 0.1681 C 0 0 0 0 0 0 -1.1657 2.9367 0.1179 N 0 0 0 0 0 0 -1.2695 1.5407 0.0103 C 0 0 0 0 0 0 -2.6097 1.2121 -0.0053 C 0 0 0 0 0 0 -3.1801 -0.0080 -0.0911 N 0 0 0 0 0 0 -4.5059 -0.0794 -0.0860 N 0 0 0 0 0 0 -0.1172 0.5843 -0.0701 C 0 0 0 0 0 0 -0.2092 -0.6394 -0.1692 O 0 0 0 0 0 0 1.0539 1.2230 -0.0207 N 0 0 0 0 0 0 2.3603 0.5870 -0.0748 C 0 0 0 0 0 0 -5.3860 3.5360 0.1826 N 0 0 0 0 0 0 -8.6254 -1.9472 0.4164 H 0 0 0 0 0 0 -9.1144 -0.3503 0.9961 H 0 0 0 0 0 0 -9.0401 -0.6769 -0.7405 H 0 0 0 0 0 0 -6.4412 -1.1439 0.3311 H 0 0 0 0 0 0 -2.6503 4.4776 0.2582 H 0 0 0 0 0 0 0.9648 2.2281 0.0615 H 0 0 0 0 0 0 2.4784 0.0325 -1.0069 H 0 0 0 0 0 0 3.1499 1.3357 -0.0158 H 0 0 0 0 0 0 2.4819 -0.1100 0.7557 H 0 0 0 0 0 0 -4.8875 4.3588 -0.1073 H 0 0 0 0 0 0 -6.3702 3.4948 -0.0539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC01409210 > 41.0601 > 9.64154e-05 > 1 > ZINC01409210-350 $$$$ ZINC01409210 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -8.5751 -0.8757 -0.0205 C 0 0 0 0 0 0 -7.1782 -0.4627 0.0250 N 0 0 0 0 0 0 -6.7743 0.8162 0.0720 C 0 0 0 0 0 0 -7.5730 1.7537 0.0782 O 0 0 0 0 0 0 -5.2750 1.0541 0.1096 C 0 0 0 0 0 0 -4.6814 2.3547 0.0702 C 0 0 0 0 0 0 -3.2890 2.4269 0.1051 N 0 0 0 0 0 0 -2.4861 3.4942 0.0328 C 0 0 0 0 0 0 -1.2293 1.6542 0.1897 C 0 0 0 0 0 0 -2.5495 1.2734 0.1949 C 0 0 0 0 0 0 -3.1357 0.0491 0.2474 N 0 0 0 0 0 0 -4.4740 -0.0472 0.2003 N 0 0 0 0 0 0 -0.0216 0.7683 0.2970 C 0 0 0 0 0 0 -0.0981 -0.3288 0.8365 O 0 0 0 0 0 0 1.1128 1.2305 -0.2517 N 0 0 0 0 0 0 2.3623 0.4764 -0.2217 C 0 0 0 0 0 0 -5.3524 3.5216 -0.0025 N 0 0 0 0 0 0 -8.6509 -1.9628 -0.0539 H 0 0 0 0 0 0 -9.1137 -0.5240 0.8612 H 0 0 0 0 0 0 -9.0713 -0.4727 -0.9051 H 0 0 0 0 0 0 -6.4678 -1.1814 0.0269 H 0 0 0 0 0 0 -2.8147 4.5185 -0.0654 H 0 0 0 0 0 0 1.1203 2.0865 -0.7805 H 0 0 0 0 0 0 2.2523 -0.4814 -0.7342 H 0 0 0 0 0 0 3.1605 1.0326 -0.7141 H 0 0 0 0 0 0 2.6738 0.2744 0.8050 H 0 0 0 0 0 0 -5.1775 4.2063 0.7186 H 0 0 0 0 0 0 -6.3626 3.3828 -0.0863 H 0 0 0 0 0 0 -1.2188 3.0316 0.0956 N 0 3 0 0 0 0 -0.3860 3.6068 0.1096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 22 1 0 0 0 8 29 2 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC01409210 > 85.5145 > 0.000168383 > 1 > ZINC01409210-351 $$$$ ZINC01409210 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -8.5751 -0.8757 -0.0205 C 0 0 0 0 0 0 -7.1782 -0.4627 0.0250 N 0 0 0 0 0 0 -6.7743 0.8162 0.0720 C 0 0 0 0 0 0 -7.5730 1.7537 0.0782 O 0 0 0 0 0 0 -5.2750 1.0541 0.1096 C 0 0 0 0 0 0 -4.6814 2.3547 0.0702 C 0 0 0 0 0 0 -3.2890 2.4269 0.1051 N 0 0 0 0 0 0 -2.4861 3.4942 0.0328 C 0 0 0 0 0 0 -1.2293 1.6542 0.1897 C 0 0 0 0 0 0 -2.5495 1.2734 0.1949 C 0 0 0 0 0 0 -3.1357 0.0491 0.2474 N 0 0 0 0 0 0 -4.4740 -0.0472 0.2003 N 0 0 0 0 0 0 -0.0216 0.7683 0.2970 C 0 0 0 0 0 0 -0.0981 -0.3288 0.8365 O 0 0 0 0 0 0 1.1128 1.2305 -0.2517 N 0 0 0 0 0 0 2.3623 0.4764 -0.2217 C 0 0 0 0 0 0 -5.3524 3.5216 -0.0025 N 0 0 0 0 0 0 -8.6509 -1.9628 -0.0539 H 0 0 0 0 0 0 -9.1137 -0.5240 0.8612 H 0 0 0 0 0 0 -9.0713 -0.4727 -0.9051 H 0 0 0 0 0 0 -6.4678 -1.1814 0.0269 H 0 0 0 0 0 0 -2.8147 4.5185 -0.0654 H 0 0 0 0 0 0 1.1203 2.0865 -0.7805 H 0 0 0 0 0 0 2.2523 -0.4814 -0.7342 H 0 0 0 0 0 0 3.1605 1.0326 -0.7141 H 0 0 0 0 0 0 2.6738 0.2744 0.8050 H 0 0 0 0 0 0 -5.1775 4.2063 0.7186 H 0 0 0 0 0 0 -6.3626 3.3828 -0.0863 H 0 0 0 0 0 0 -1.2188 3.0316 0.0956 N 0 3 0 0 0 0 -0.3860 3.6068 0.1096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 22 1 0 0 0 8 29 2 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC01409210 > 85.5145 > 0.000168383 > 1 > ZINC01409210-352 $$$$ ZINC01415252 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.0043 0.9019 -1.0984 C 0 0 0 0 0 0 -0.0159 0.7683 0.0653 C 0 0 1 0 0 0 0.2784 -0.2745 0.1939 H 0 0 0 0 0 0 1.2282 1.6570 -0.0703 C 0 0 0 0 0 0 1.6112 1.9676 1.3803 C 0 0 2 0 0 0 2.3613 3.2804 1.6191 C 0 0 0 0 0 0 3.4181 2.9823 2.7059 C 0 0 2 0 0 0 3.5014 1.5620 2.7024 O 0 0 0 0 0 0 2.5611 0.9414 1.9892 C 0 0 0 0 0 0 2.4931 -0.2709 1.7915 O 0 0 0 0 0 0 2.9992 3.4193 4.1209 C 0 0 0 0 0 0 4.7474 3.5919 2.3420 C 0 0 0 0 0 0 5.9383 2.9325 2.1531 C 0 0 0 0 0 0 7.2368 4.0195 1.7455 S 0 0 0 0 0 0 6.0926 5.3454 1.8553 C 0 0 0 0 0 0 4.8566 4.9765 2.1716 N 0 0 0 0 0 0 6.4583 6.6515 1.6314 N 0 0 0 0 0 0 0.2505 1.8741 2.0697 C 0 0 0 0 0 0 -0.0217 2.3865 3.1534 O 0 0 0 0 0 0 -0.6017 1.2172 1.2754 O 0 0 0 0 0 0 -0.5494 0.5843 -2.0368 H 0 0 0 0 0 0 -1.8846 0.2810 -0.9297 H 0 0 0 0 0 0 -1.3434 1.9312 -1.2186 H 0 0 0 0 0 0 2.0187 1.1490 -0.6247 H 0 0 0 0 0 0 0.9931 2.5807 -0.6010 H 0 0 0 0 0 0 2.8482 3.5799 0.6897 H 0 0 0 0 0 0 1.7129 4.1090 1.9074 H 0 0 0 0 0 0 2.0735 2.9474 4.4446 H 0 0 0 0 0 0 3.7668 3.1559 4.8489 H 0 0 0 0 0 0 2.8565 4.4990 4.1722 H 0 0 0 0 0 0 6.1213 1.8715 2.2333 H 0 0 0 0 0 0 7.4373 6.8924 1.6316 H 0 0 0 0 0 0 5.8191 7.3762 1.9189 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M END > ZINC01415252 > 2_S_20_4_1_3 > 5_R_9_18_6_4 > 7_R_8_12_6_11 > -32.88 > 7.71239e-05 > 1 > 2_S_20_4_1_3 > 5_R_9_18_6_4 > 7_R_8_12_6_11 > 2_S_20_4_1_3 > 5_R_9_18_6_4 > 7_R_8_12_6_11 > ZINC01415252-353 $$$$ ZINC01419239 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -4.6636 0.4218 -0.0458 C 0 0 0 0 0 0 -3.5757 -0.6554 -0.0693 C 0 0 0 0 0 0 -2.3024 -0.0328 -0.0439 O 0 0 0 0 0 0 -1.1953 -0.7956 -0.0585 C 0 0 0 0 0 0 -1.2073 -2.0259 -0.0929 O 0 0 0 0 0 0 0.0325 0.0215 -0.0279 C 0 0 0 0 0 0 0.1572 1.4474 0.0152 C 0 0 0 0 0 0 1.4329 1.8788 0.0337 N 0 0 0 0 0 0 2.1969 0.7417 0.0056 N 0 0 0 0 0 0 1.3876 -0.3750 -0.0334 C 0 0 0 0 0 0 1.8822 -1.6311 -0.0705 N 0 0 0 0 0 0 3.2065 -1.7782 -0.0741 N 0 0 0 0 0 0 4.0456 -0.7027 -0.0369 C 0 0 0 0 0 0 3.5871 0.6574 0.0106 C 0 0 0 0 0 0 4.3045 1.7958 0.0583 N 0 0 0 0 0 0 5.5236 -1.0443 -0.0585 C 0 0 0 0 0 0 6.4078 -0.2089 -0.2303 O 0 0 0 0 0 0 5.8395 -2.3239 0.1356 N 0 0 0 0 0 0 -4.5801 1.0823 -0.9091 H 0 0 0 0 0 0 -5.6558 -0.0292 -0.0647 H 0 0 0 0 0 0 -4.5911 1.0328 0.8542 H 0 0 0 0 0 0 -3.6709 -1.2675 -0.9675 H 0 0 0 0 0 0 -3.6819 -1.3169 0.7918 H 0 0 0 0 0 0 -0.6338 2.1834 0.0331 H 0 0 0 0 0 0 5.3073 1.7831 -0.0863 H 0 0 0 0 0 0 3.8144 2.6770 -0.0232 H 0 0 0 0 0 0 5.0843 -2.9823 0.2581 H 0 0 0 0 0 0 6.8073 -2.5969 0.1325 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC01419239 > 31.0722 > 8.22241e-05 > 1 > ZINC01419239-354 $$$$ ZINC01422101 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -10.7191 3.2884 0.2084 C 0 0 0 0 0 0 -9.3333 2.7799 0.0138 C 0 0 0 0 0 0 -8.0994 3.3310 0.2120 C 0 0 0 0 0 0 -7.2142 2.2881 -0.1798 C 0 0 0 0 0 0 -7.8508 1.2040 -0.5773 N 0 0 0 0 0 0 -9.2111 1.5101 -0.4567 O 0 0 0 0 0 0 -5.8044 2.3220 -0.1742 N 0 0 0 0 0 0 -4.9786 3.3067 0.2181 C 0 0 0 0 0 0 -5.3596 4.4166 0.5904 O 0 0 0 0 0 0 -3.5278 3.0208 0.1177 C 0 0 0 0 0 0 -2.4349 3.8375 -0.0934 C 0 0 0 0 0 0 -1.2188 3.1543 -0.0888 N 0 0 0 0 0 0 -1.3678 1.8524 0.1433 C 0 0 0 0 0 0 -3.0329 1.3577 0.3707 S 0 0 0 0 0 0 -0.3243 0.9460 0.2052 N 0 0 0 0 0 0 1.1071 1.1300 0.0479 C 0 0 0 0 0 0 -2.4368 5.2166 -0.3118 N 0 0 0 0 0 0 -11.2672 3.2794 -0.7336 H 0 0 0 0 0 0 -11.2601 2.6657 0.9208 H 0 0 0 0 0 0 -10.7110 4.3101 0.5874 H 0 0 0 0 0 0 -7.8690 4.3210 0.5770 H 0 0 0 0 0 0 -5.3679 1.4751 -0.4962 H 0 0 0 0 0 0 -0.6059 -0.0039 0.3985 H 0 0 0 0 0 0 1.4863 1.8161 0.8064 H 0 0 0 0 0 0 1.6348 0.1808 0.1438 H 0 0 0 0 0 0 1.3290 1.5528 -0.9329 H 0 0 0 0 0 0 -3.2750 5.7466 -0.1094 H 0 0 0 0 0 0 -1.5634 5.7212 -0.2896 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC01422101 > -23.9113 > 7.99004e-05 > 1 > ZINC01422101-355 $$$$ ZINC01428815 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.3993 -0.1190 4.0445 C 0 0 0 0 0 0 -1.8410 0.9378 3.1818 N 0 0 0 0 0 0 -2.0521 2.2993 3.5602 C 0 0 0 0 0 0 -2.7908 2.6613 4.7168 C 0 0 0 0 0 0 -2.9744 4.0185 5.0487 C 0 0 0 0 0 0 -2.4271 5.0188 4.2254 C 0 0 0 0 0 0 -1.6885 4.6731 3.0803 C 0 0 0 0 0 0 -1.5040 3.3115 2.7492 C 0 0 0 0 0 0 -0.7251 2.9144 1.5350 C 0 0 0 0 0 0 -0.2188 3.7952 0.8356 O 0 0 0 0 0 0 -0.6227 1.5858 1.2723 N 0 0 0 0 0 0 -1.1543 0.5932 2.0490 C 0 0 0 0 0 0 -1.0110 -0.5908 1.7317 O 0 0 0 0 0 0 0.1210 1.1607 0.0668 C 0 0 0 0 0 0 -2.6431 6.7454 4.6509 S 0 0 0 0 0 0 -3.4619 7.4021 3.6252 O 0 0 0 0 0 0 -2.9852 6.8317 6.0762 O 0 0 0 0 0 0 -1.0720 7.3757 4.5054 N 0 0 0 0 0 0 -2.1773 -1.1387 3.7261 H 0 0 0 0 0 0 -2.0075 -0.0275 5.0580 H 0 0 0 0 0 0 -3.4861 -0.0388 4.0842 H 0 0 0 0 0 0 -3.2295 1.9187 5.3665 H 0 0 0 0 0 0 -3.5360 4.2987 5.9287 H 0 0 0 0 0 0 -1.2738 5.4585 2.4630 H 0 0 0 0 0 0 -0.5195 0.5629 -0.5839 H 0 0 0 0 0 0 0.9756 0.5434 0.3483 H 0 0 0 0 0 0 0.5102 1.9749 -0.5459 H 0 0 0 0 0 0 -1.1437 8.3881 4.4294 H 0 0 0 0 0 0 -0.5376 7.1146 5.3307 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC01428815 > -16.0649 > 8.4181e-05 > 1 > ZINC01428815-356 $$$$ ZINC01432160 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -8.4160 1.8838 4.3109 C 0 0 0 0 0 0 -7.5722 1.0784 3.3699 C 0 0 0 0 0 0 -6.9399 -0.1747 3.5701 C 0 0 0 0 0 0 -6.2947 -0.4819 2.4093 C 0 0 0 0 0 0 -6.5320 0.5953 1.5631 N 0 0 0 0 0 0 -7.3375 1.5244 2.1461 N 0 0 0 0 0 0 -6.1159 0.8113 0.1808 C 0 0 0 0 0 0 -4.6607 0.5414 -0.0561 C 0 0 0 0 0 0 -3.6595 1.2644 0.5153 N 0 0 0 0 0 0 -2.5744 0.6693 0.0218 C 0 0 0 0 0 0 -2.8729 -0.3704 -0.8038 O 0 0 0 0 0 0 -4.2718 -0.4474 -0.8532 N 0 0 0 0 0 0 -1.1215 0.9759 0.2492 C 0 0 0 0 0 0 -0.7361 1.8731 0.9924 O 0 0 0 0 0 0 -0.2643 0.2046 -0.4143 N 0 0 0 0 0 0 -5.4928 -1.6880 2.0410 C 0 0 0 0 0 0 -6.9958 -1.2358 5.1500 Br 0 0 0 0 0 0 -9.3752 2.1352 3.8587 H 0 0 0 0 0 0 -8.6155 1.3355 5.2313 H 0 0 0 0 0 0 -7.9173 2.8148 4.5792 H 0 0 0 0 0 0 -6.3283 1.8428 -0.1026 H 0 0 0 0 0 0 -6.7221 0.1731 -0.4623 H 0 0 0 0 0 0 -0.6395 -0.5154 -1.0137 H 0 0 0 0 0 0 0.7213 0.3668 -0.3016 H 0 0 0 0 0 0 -4.4273 -1.4585 2.0376 H 0 0 0 0 0 0 -5.6555 -2.4952 2.7551 H 0 0 0 0 0 0 -5.7695 -2.0597 1.0545 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 7 22 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 M END > ZINC01432160 > 9.34511 > 0.000140424 > 1 > ZINC01432160-357 $$$$ ZINC01444143 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.8785 -0.4415 3.6854 C 0 0 0 0 0 0 2.1157 -1.1889 4.8554 C 0 0 0 0 0 0 2.5004 -2.5387 4.7647 C 0 0 0 0 0 0 2.6496 -3.1418 3.5028 C 0 0 0 0 0 0 2.4138 -2.3955 2.3319 C 0 0 0 0 0 0 2.0253 -1.0414 2.4122 C 0 0 0 0 0 0 1.8095 -0.3723 1.2617 N 0 0 0 0 0 0 1.5187 1.0487 1.1846 C 0 0 2 0 0 0 0.7027 1.2681 1.8782 H 0 0 0 0 0 0 1.0961 1.3734 -0.2650 C 0 0 2 0 0 0 1.9080 1.1055 -0.9438 H 0 0 0 0 0 0 0.7881 2.8821 -0.3522 C 0 0 1 0 0 0 -0.0902 3.1240 0.2493 H 0 0 0 0 0 0 2.0040 3.6798 0.1337 C 0 0 2 0 0 0 2.8500 3.5136 -0.5366 H 0 0 0 0 0 0 2.3889 3.2127 1.5477 C 0 0 0 0 0 0 2.6362 1.8097 1.5223 O 0 0 0 0 0 0 1.6691 5.0575 0.1210 O 0 0 0 0 0 0 0.5769 3.3016 -1.6851 O 0 0 0 0 0 0 -0.0566 0.6181 -0.5648 O 0 0 0 0 0 0 2.8203 -3.5463 6.3455 Br 0 0 0 0 0 0 1.5967 0.5950 3.7894 H 0 0 0 0 0 0 2.0059 -0.7265 5.8249 H 0 0 0 0 0 0 2.9453 -4.1783 3.4356 H 0 0 0 0 0 0 2.5318 -2.8790 1.3733 H 0 0 0 0 0 0 2.2204 -0.7691 0.4274 H 0 0 0 0 0 0 1.6027 3.4417 2.2695 H 0 0 0 0 0 0 3.2918 3.7223 1.8850 H 0 0 0 0 0 0 2.4423 5.5555 0.3431 H 0 0 0 0 0 0 0.5653 4.2490 -1.6410 H 0 0 0 0 0 0 0.0288 -0.1905 -0.0798 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC01444143 > 8_S_17_7_10_9 > 10_S_20_8_12_11 > 12_R_19_10_14_13 > 14_S_18_12_16_15 > 7.64862 > 9.32897e-05 > 1 > 8_S_17_7_10_9 > 10_S_20_8_12_11 > 12_R_19_10_14_13 > 14_S_18_12_16_15 > 8_S_17_7_10_9 > 10_S_20_8_12_11 > 12_R_19_10_14_13 > 14_S_18_12_16_15 > ZINC01444143-358 $$$$ 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 > ZINC01444144-359 $$$$ ZINC01475826 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 0.0773 -0.4441 1.8038 C 0 0 0 0 0 0 -0.0037 -0.0495 0.0286 S 0 0 0 0 0 0 -1.2994 -0.5308 -0.4690 O 0 0 0 0 0 0 1.2479 -0.5140 -0.5836 O 0 0 0 0 0 0 -0.0194 1.7329 -0.0239 C 0 0 0 0 0 0 1.2003 2.4313 0.0199 C 0 0 0 0 0 0 1.1926 3.8381 0.0274 C 0 0 0 0 0 0 -0.0401 4.5373 -0.0170 C 0 0 0 0 0 0 -1.2677 3.8267 -0.0622 C 0 0 0 0 0 0 -1.2495 2.4169 -0.0515 C 0 0 0 0 0 0 -2.5322 4.4756 -0.0818 N 0 0 0 0 0 0 -2.7918 5.7677 -0.3286 C 0 0 0 0 0 0 -3.9447 6.1820 -0.2815 O 0 0 0 0 0 0 -1.6592 6.7251 -0.7088 C 0 0 0 0 0 0 -0.0487 6.3032 0.0053 S 0 0 0 0 0 0 2.3546 4.5084 0.0841 N 0 0 0 0 0 0 -0.7995 -0.0359 2.3011 H 0 0 0 0 0 0 0.0920 -1.5272 1.9084 H 0 0 0 0 0 0 0.9881 -0.0203 2.2212 H 0 0 0 0 0 0 2.1263 1.8749 0.0525 H 0 0 0 0 0 0 -2.1669 1.8458 -0.0756 H 0 0 0 0 0 0 -3.3503 3.9125 0.0893 H 0 0 0 0 0 0 -1.9244 7.7402 -0.4120 H 0 0 0 0 0 0 -1.5694 6.7250 -1.7949 H 0 0 0 0 0 0 3.2279 4.0734 -0.1759 H 0 0 0 0 0 0 2.3161 5.5160 -0.0222 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 M END > ZINC01475826 > -27.7237 > 0.000150222 > 1 > ZINC01475826-360 $$$$ ZINC01481839 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.8470 5.5080 -2.5593 C 0 0 0 0 0 0 2.5944 6.1062 -1.9074 C 0 0 0 0 0 0 2.5172 5.8177 -0.3959 C 0 0 2 0 0 0 3.4565 6.1212 0.0700 H 0 0 0 0 0 0 2.3131 4.4002 -0.1115 N 0 0 0 0 0 0 1.1376 3.7323 -0.0517 C 0 0 0 0 0 0 1.1530 2.3228 0.0096 C 0 0 0 0 0 0 -0.0500 1.5874 0.0776 C 0 0 0 0 0 0 -1.2906 2.2744 0.0934 C 0 0 0 0 0 0 -1.3188 3.6808 0.0368 C 0 0 0 0 0 0 -0.1129 4.3953 -0.0404 C 0 0 0 0 0 0 -0.1784 6.1722 -0.0964 S 0 0 0 0 0 0 -0.4567 6.5909 -1.4776 O 0 0 0 0 0 0 -1.0057 6.6599 1.0155 O 0 0 0 0 0 0 1.4460 6.5635 0.2615 N 0 0 2 0 0 0 -2.8645 1.4079 0.1833 S 0 0 0 0 0 0 -2.8396 0.4166 1.2653 O 0 0 0 0 0 0 -3.9390 2.4057 0.1036 O 0 0 0 0 0 0 -2.9399 0.5524 -1.2838 N 0 0 0 0 0 0 0.0596 -0.1369 0.1297 Cl 0 0 0 0 0 0 4.7562 5.8913 -2.0954 H 0 0 0 0 0 0 3.8579 4.4211 -2.4762 H 0 0 0 0 0 0 3.8859 5.7570 -3.6199 H 0 0 0 0 0 0 1.7155 5.7214 -2.4250 H 0 0 0 0 0 0 2.5965 7.1844 -2.0745 H 0 0 0 0 0 0 3.1586 3.8450 -0.1037 H 0 0 0 0 0 0 2.0908 1.7869 0.0027 H 0 0 0 0 0 0 -2.2541 4.2210 0.0563 H 0 0 0 0 0 0 1.5675 7.5740 0.2175 H 0 0 0 0 0 0 -3.5404 -0.2585 -1.1476 H 0 0 0 0 0 0 -3.3140 1.1646 -2.0053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC01481839 > 3_R_15_5_2_4 > -43.509 > 0.000102976 > 1 > 3_R_15_5_2_4 > 15_R_12_3_29 > 3_R_15_5_2_4 > 15_R_12_3_29 > ZINC01481839-361 $$$$ 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 > ZINC01481884-362 $$$$ ZINC01482003 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -0.8271 -2.9319 -5.6483 C 0 0 0 0 0 0 -2.1170 -2.3769 -6.0609 N 0 0 1 0 0 0 -3.4438 -2.4048 -4.9734 S 0 0 0 0 0 0 -3.4481 -3.7275 -4.3329 O 0 0 0 0 0 0 -4.6133 -1.9306 -5.7278 O 0 0 0 0 0 0 -2.9895 -1.1620 -3.7395 C 0 0 0 0 0 0 -2.2581 -1.6261 -2.6305 C 0 0 0 0 0 0 -1.8547 -0.7365 -1.6181 C 0 0 0 0 0 0 -2.1961 0.6340 -1.6990 C 0 0 0 0 0 0 -2.9279 1.0983 -2.8110 C 0 0 0 0 0 0 -3.3297 0.2181 -3.8388 C 0 0 0 0 0 0 -4.0143 0.7364 -4.8746 N 0 0 0 0 0 0 -1.7570 1.7740 -0.4751 Cl 0 0 0 0 0 0 -0.8998 -1.4076 -0.2508 S 0 0 0 0 0 0 0.3602 -0.6595 -0.1628 O 0 0 0 0 0 0 -0.8955 -2.8736 -0.3545 O 0 0 0 0 0 0 -1.8192 -1.0086 1.1412 N 0 0 2 0 0 0 -3.0946 -1.6829 1.3822 C 0 0 0 0 0 0 -0.1411 -2.9577 -6.4951 H 0 0 0 0 0 0 -0.3825 -2.3296 -4.8560 H 0 0 0 0 0 0 -0.9563 -3.9515 -5.2810 H 0 0 0 0 0 0 -2.0692 -1.4925 -6.5649 H 0 0 0 0 0 0 -1.9998 -2.6729 -2.5627 H 0 0 0 0 0 0 -3.1744 2.1490 -2.8655 H 0 0 0 0 0 0 -4.5226 0.0874 -5.4773 H 0 0 0 0 0 0 -4.4429 1.6493 -4.8046 H 0 0 0 0 0 0 -1.8115 -0.0036 1.3157 H 0 0 0 0 0 0 -3.4984 -1.3886 2.3510 H 0 0 0 0 0 0 -3.8173 -1.4281 0.6069 H 0 0 0 0 0 0 -2.9520 -2.7650 1.3836 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC01482003 > 8.58621 > 8.12633e-05 > 1 > 2_S_3_1_22 > 17_S_14_18_27 > 2_S_3_1_22 > 17_S_14_18_27 > ZINC01482003-363 $$$$ ZINC01482043 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 1.3518 -2.2995 0.0964 C 0 0 0 0 0 0 1.2634 -0.7814 0.0837 C 0 0 0 0 0 0 2.4585 -0.0322 0.1586 C 0 0 0 0 0 0 2.4337 1.3770 0.1524 C 0 0 0 0 0 0 1.1900 2.0475 0.0676 C 0 0 0 0 0 0 -0.0080 1.3117 0.0008 C 0 0 0 0 0 0 0.0220 -0.0959 0.0091 C 0 0 0 0 0 0 -1.5552 -0.9651 -0.0922 S 0 0 0 0 0 0 -1.5735 -2.0940 0.8461 O 0 0 0 0 0 0 -2.6367 0.0271 -0.1020 O 0 0 0 0 0 0 -1.5263 -1.6235 -1.6577 N 0 0 0 0 0 0 1.0686 3.8407 0.0423 S 0 0 0 0 0 0 1.9186 4.3493 -1.0410 O 0 0 0 0 0 0 -0.3415 4.2400 0.1373 O 0 0 0 0 0 0 1.8046 4.3247 1.4968 N 0 0 0 0 0 0 3.9396 2.2209 0.2568 Cl 0 0 0 0 0 0 0.7808 -2.7356 -0.7232 H 0 0 0 0 0 0 2.3820 -2.6413 -0.0067 H 0 0 0 0 0 0 0.9639 -2.6967 1.0351 H 0 0 0 0 0 0 3.4120 -0.5368 0.2234 H 0 0 0 0 0 0 -0.9525 1.8327 -0.0578 H 0 0 0 0 0 0 -2.2399 -2.3479 -1.7052 H 0 0 0 0 0 0 -1.7324 -0.8831 -2.3248 H 0 0 0 0 0 0 2.8139 4.2277 1.3956 H 0 0 0 0 0 0 1.5568 5.2966 1.6694 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 M END > ZINC01482043 > -39.6298 > 0.000127206 > 1 > ZINC01482043-364 $$$$ ZINC01482773 3D Structure written by MMmdl. 24 25 0 0 1 0 999 V2000 -3.8065 -0.7883 0.2031 C 0 0 0 0 0 0 -2.4195 0.9567 0.1065 C 0 0 0 0 0 0 -3.6931 1.4504 0.0813 C 0 0 0 0 0 0 -4.4925 0.3599 0.1341 N 0 0 0 0 0 0 -5.9026 0.5172 0.1273 C 0 0 0 0 0 0 -6.5848 -0.5012 0.1983 O 0 0 0 0 0 0 -6.3566 1.7920 0.0565 N 0 0 0 0 0 0 -5.4384 2.9041 0.0052 N 0 0 0 0 0 0 -4.1834 2.7723 0.0168 N 0 0 0 0 0 0 -7.7806 2.1236 0.0136 C 0 0 0 0 0 0 -8.4167 2.1215 1.4125 C 0 0 0 0 0 0 -10.1307 2.5834 1.2905 Cl 0 0 0 0 0 0 -1.1320 1.7077 0.1158 C 0 0 0 0 0 0 -1.0712 2.8628 0.5364 O 0 0 0 0 0 0 -0.1072 0.9867 -0.3596 N 0 0 0 0 0 0 -4.2288 -1.7807 0.2678 H 0 0 0 0 0 0 -7.9139 3.1031 -0.4485 H 0 0 0 0 0 0 -8.3051 1.4148 -0.6308 H 0 0 0 0 0 0 -8.3781 1.1349 1.8773 H 0 0 0 0 0 0 -7.9328 2.8352 2.0808 H 0 0 0 0 0 0 -0.3311 0.1489 -0.8705 H 0 0 0 0 0 0 -2.5081 -0.4167 0.1941 N 0 3 0 0 0 0 -1.6900 -1.0137 0.2890 H 0 0 0 0 0 0 1.1899 1.2639 -0.2139 O 0 5 0 0 0 0 1 4 1 0 0 0 1 16 1 0 0 0 1 22 2 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 2 22 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 20 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 21 1 0 0 0 15 24 1 0 0 0 22 23 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC01482773 > -8.19195 > 0.000149235 > 1 > ZINC01482773-365 $$$$ ZINC01482773 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 -3.8935 -0.8657 -0.0642 C 0 0 0 0 0 0 -2.4385 0.8326 -0.1842 C 0 0 0 0 0 0 -3.6977 1.3672 -0.0947 C 0 0 0 0 0 0 -4.5321 0.3074 -0.0169 N 0 0 0 0 0 0 -5.9358 0.5118 0.0810 C 0 0 0 0 0 0 -6.6396 -0.4894 0.1607 O 0 0 0 0 0 0 -6.3474 1.8017 0.0867 N 0 0 0 0 0 0 -5.3945 2.8822 0.0068 N 0 0 0 0 0 0 -4.1472 2.7065 -0.0766 N 0 0 0 0 0 0 -7.7593 2.1824 0.1409 C 0 0 0 0 0 0 -8.3217 2.1333 1.5704 C 0 0 0 0 0 0 -10.0201 2.6609 1.5588 Cl 0 0 0 0 0 0 -1.1504 1.5927 -0.3337 C 0 0 0 0 0 0 -1.1706 2.7213 -0.8135 O 0 0 0 0 0 0 -0.0364 0.9872 0.1200 N 0 0 0 0 0 0 1.0993 1.8313 0.2463 O 0 0 0 0 0 0 -4.3659 -1.8398 -0.0382 H 0 0 0 0 0 0 -7.8838 3.1873 -0.2664 H 0 0 0 0 0 0 -8.3435 1.5242 -0.5060 H 0 0 0 0 0 0 -8.2996 1.1244 1.9858 H 0 0 0 0 0 0 -7.7804 2.7968 2.2460 H 0 0 0 0 0 0 0.0139 0.2226 0.7771 H 0 0 0 0 0 0 1.8405 1.2533 0.3618 H 0 0 0 0 0 0 -2.5826 -0.5460 -0.1756 N 0 3 0 0 0 0 -1.8311 -1.2152 -0.2997 H 0 0 0 0 0 0 1 4 1 0 0 0 1 17 1 0 0 0 1 24 2 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 2 24 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 21 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 23 1 0 0 0 24 25 1 0 0 0 M CHG 1 24 1 M END > ZINC01482773 > 51.5539 > 0.000132165 > 1 > ZINC01482773-366 $$$$ ZINC01512164 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 1.5507 -7.2734 -0.0372 C 0 0 0 0 0 0 2.7063 -6.2670 -0.0525 C 0 0 1 0 0 0 3.3330 -6.4518 -0.9267 H 0 0 0 0 0 0 2.2143 -4.8127 -0.0884 C 0 0 0 0 0 0 3.5886 -3.6379 -0.2797 S 0 0 0 0 0 0 2.6746 -2.1412 -0.1989 C 0 0 0 0 0 0 3.2916 -0.9601 -0.0213 N 0 0 0 0 0 0 4.2805 -0.7988 0.0901 H 0 0 0 0 0 0 2.3013 -0.0053 -0.0105 C 0 0 0 0 0 0 2.4006 1.4362 0.1514 C 0 0 0 0 0 0 3.4680 2.0215 0.3089 O 0 0 0 0 0 0 1.1936 2.0362 0.1065 N 0 0 0 0 0 0 1.1798 3.0375 0.2125 H 0 0 0 0 0 0 -0.0227 1.3296 -0.0791 C 0 0 0 0 0 0 -0.0957 0.0307 -0.2249 N 0 0 0 0 0 0 1.1259 -0.6593 -0.1868 C 0 0 0 0 0 0 1.3420 -2.0277 -0.3122 N 0 0 0 0 0 0 3.4803 -6.4713 1.1126 O 0 0 0 0 0 0 1.9157 -8.3005 -0.0206 H 0 0 0 0 0 0 0.9140 -7.1304 0.8369 H 0 0 0 0 0 0 0.9248 -7.1619 -0.9231 H 0 0 0 0 0 0 1.6608 -4.5741 0.8210 H 0 0 0 0 0 0 1.5276 -4.6732 -0.9243 H 0 0 0 0 0 0 -0.9045 1.9719 -0.0902 H 0 0 0 0 0 0 4.0020 -7.2513 1.0033 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 17 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 25 1 0 0 0 M END > ZINC01512164 > 2_S_18_4_1_3 > -44.8239 > 6.74427e-05 > 1 > 2_S_18_4_1_3 > 2_S_18_4_1_3 > ZINC01512164-367 $$$$ ZINC01512164 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 1.5265 -6.9931 -0.0222 C 0 0 0 0 0 0 2.3706 -5.7205 0.1064 C 0 0 1 0 0 0 3.3313 -5.9823 0.5552 H 0 0 0 0 0 0 2.6139 -5.0593 -1.2666 C 0 0 0 0 0 0 3.7991 -3.6747 -1.2232 S 0 0 0 0 0 0 2.9452 -2.2665 -0.6061 C 0 0 0 0 0 0 3.2441 -0.9863 -0.8891 N 0 0 0 0 0 0 3.9910 -0.6513 -1.4874 H 0 0 0 0 0 0 2.3535 -0.2077 -0.2155 C 0 0 0 0 0 0 2.2178 1.2683 -0.1567 C 0 0 0 0 0 0 2.9687 2.0043 -0.7835 O 0 0 0 0 0 0 1.2091 1.6750 0.6398 N 0 0 0 0 0 0 1.0654 2.6718 0.7215 H 0 0 0 0 0 0 0.3652 0.7887 1.3502 C 0 0 0 0 0 0 0.4819 -0.5144 1.3013 N 0 0 0 0 0 0 1.5122 -1.0021 0.4856 C 0 0 0 0 0 0 1.6806 -4.8426 0.9823 O 0 0 0 0 0 0 1.3779 -7.4787 0.9432 H 0 0 0 0 0 0 0.5429 -6.7849 -0.4461 H 0 0 0 0 0 0 2.0141 -7.7211 -0.6726 H 0 0 0 0 0 0 1.6767 -4.7259 -1.7142 H 0 0 0 0 0 0 3.0279 -5.8036 -1.9488 H 0 0 0 0 0 0 -0.3976 1.2920 1.9479 H 0 0 0 0 0 0 1.5043 -5.3321 1.7810 H 0 0 0 0 0 0 1.8957 -2.2885 0.2329 N 0 3 0 0 0 0 1.5261 -3.1610 0.6314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 25 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 16 25 1 0 0 0 17 24 1 0 0 0 25 26 1 0 0 0 M CHG 1 25 1 M END > ZINC01512164 > 2_S_17_4_1_3 > -36.419 > 0.000169755 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC01512164-368 $$$$ ZINC01512164 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 2.7063 -7.0566 -1.3755 C 0 0 0 0 0 0 2.6354 -6.3460 -0.0206 C 0 0 1 0 0 0 3.5828 -6.4757 0.5052 H 0 0 0 0 0 0 2.3279 -4.8485 -0.1482 C 0 0 0 0 0 0 2.1663 -4.0651 1.4866 S 0 0 0 0 0 0 1.8450 -2.4172 0.9672 C 0 0 0 0 0 0 1.8641 -1.9778 -0.2917 N 0 0 0 0 0 0 1.4844 -1.5682 2.8476 H 0 0 0 0 0 0 1.5517 -0.6249 -0.1751 C 0 0 0 0 0 0 1.4055 0.4504 -1.1920 C 0 0 0 0 0 0 1.5537 0.2938 -2.4014 O 0 0 0 0 0 0 1.0877 1.6438 -0.6476 N 0 0 0 0 0 0 0.9761 2.4068 -1.2926 H 0 0 0 0 0 0 0.9109 1.8635 0.7391 C 0 0 0 0 0 0 1.0316 0.9463 1.6660 N 0 0 0 0 0 0 1.3549 -0.2821 1.1336 C 0 0 0 0 0 0 1.5499 -1.4493 1.8483 N 0 0 0 0 0 0 1.6153 -6.9492 0.7450 O 0 0 0 0 0 0 2.9223 -8.1179 -1.2495 H 0 0 0 0 0 0 1.7640 -6.9719 -1.9179 H 0 0 0 0 0 0 3.4910 -6.6311 -2.0014 H 0 0 0 0 0 0 1.4039 -4.6941 -0.7080 H 0 0 0 0 0 0 3.1235 -4.3515 -0.7053 H 0 0 0 0 0 0 0.6571 2.8975 0.9785 H 0 0 0 0 0 0 1.4871 -6.4097 1.5143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 9 1 0 0 0 8 17 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 25 1 0 0 0 M END > ZINC01512164 > 2_S_18_4_1_3 > -19.1952 > 0.000221848 > 1 > 2_S_18_4_1_3 > 2_S_18_4_1_3 > ZINC01512164-369 $$$$ ZINC01512164 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 2.7063 -7.0566 -1.3755 C 0 0 0 0 0 0 2.6354 -6.3460 -0.0206 C 0 0 1 0 0 0 3.5828 -6.4757 0.5052 H 0 0 0 0 0 0 2.3279 -4.8485 -0.1482 C 0 0 0 0 0 0 2.1663 -4.0651 1.4866 S 0 0 0 0 0 0 1.8450 -2.4172 0.9672 C 0 0 0 0 0 0 1.8641 -1.9778 -0.2917 N 0 0 0 0 0 0 1.4844 -1.5682 2.8476 H 0 0 0 0 0 0 1.5517 -0.6249 -0.1751 C 0 0 0 0 0 0 1.4055 0.4504 -1.1920 C 0 0 0 0 0 0 1.5537 0.2938 -2.4014 O 0 0 0 0 0 0 1.0877 1.6438 -0.6476 N 0 0 0 0 0 0 0.9761 2.4068 -1.2926 H 0 0 0 0 0 0 0.9109 1.8635 0.7391 C 0 0 0 0 0 0 1.0316 0.9463 1.6660 N 0 0 0 0 0 0 1.3549 -0.2821 1.1336 C 0 0 0 0 0 0 1.5499 -1.4493 1.8483 N 0 0 0 0 0 0 1.6153 -6.9492 0.7450 O 0 0 0 0 0 0 2.9223 -8.1179 -1.2495 H 0 0 0 0 0 0 1.7640 -6.9719 -1.9179 H 0 0 0 0 0 0 3.4910 -6.6311 -2.0014 H 0 0 0 0 0 0 1.4039 -4.6941 -0.7080 H 0 0 0 0 0 0 3.1235 -4.3515 -0.7053 H 0 0 0 0 0 0 0.6571 2.8975 0.9785 H 0 0 0 0 0 0 1.4871 -6.4097 1.5143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 9 1 0 0 0 8 17 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 25 1 0 0 0 M END > ZINC01512164 > 2_S_18_4_1_3 > -19.1952 > 0.000221848 > 1 > 2_S_18_4_1_3 > 2_S_18_4_1_3 > ZINC01512164-370 $$$$ ZINC01512164 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 1.5265 -6.9931 -0.0222 C 0 0 0 0 0 0 2.3706 -5.7205 0.1064 C 0 0 1 0 0 0 3.3313 -5.9823 0.5552 H 0 0 0 0 0 0 2.6139 -5.0593 -1.2666 C 0 0 0 0 0 0 3.7991 -3.6747 -1.2232 S 0 0 0 0 0 0 2.9452 -2.2665 -0.6061 C 0 0 0 0 0 0 3.2441 -0.9863 -0.8891 N 0 0 0 0 0 0 3.9910 -0.6513 -1.4874 H 0 0 0 0 0 0 2.3535 -0.2077 -0.2155 C 0 0 0 0 0 0 2.2178 1.2683 -0.1567 C 0 0 0 0 0 0 2.9687 2.0043 -0.7835 O 0 0 0 0 0 0 1.2091 1.6750 0.6398 N 0 0 0 0 0 0 1.0654 2.6718 0.7215 H 0 0 0 0 0 0 0.3652 0.7887 1.3502 C 0 0 0 0 0 0 0.4819 -0.5144 1.3013 N 0 0 0 0 0 0 1.5122 -1.0021 0.4856 C 0 0 0 0 0 0 1.6806 -4.8426 0.9823 O 0 0 0 0 0 0 1.3779 -7.4787 0.9432 H 0 0 0 0 0 0 0.5429 -6.7849 -0.4461 H 0 0 0 0 0 0 2.0141 -7.7211 -0.6726 H 0 0 0 0 0 0 1.6767 -4.7259 -1.7142 H 0 0 0 0 0 0 3.0279 -5.8036 -1.9488 H 0 0 0 0 0 0 -0.3976 1.2920 1.9479 H 0 0 0 0 0 0 1.5043 -5.3321 1.7810 H 0 0 0 0 0 0 1.8957 -2.2885 0.2329 N 0 3 0 0 0 0 1.5261 -3.1610 0.6314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 25 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 16 25 1 0 0 0 17 24 1 0 0 0 25 26 1 0 0 0 M CHG 1 25 1 M END > ZINC01512164 > 2_S_17_4_1_3 > -36.419 > 0.000169755 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC01512164-371 $$$$ ZINC01512164 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 1.6125 -7.0073 -0.0493 C 0 0 0 0 0 0 2.3812 -5.6968 0.1529 C 0 0 1 0 0 0 3.2927 -5.9133 0.7147 H 0 0 0 0 0 0 2.7655 -5.0543 -1.1977 C 0 0 0 0 0 0 3.9217 -3.6548 -1.0511 S 0 0 0 0 0 0 2.9807 -2.2641 -0.5496 C 0 0 0 0 0 0 3.2659 -0.9788 -0.8249 N 0 0 0 0 0 0 4.0642 -0.6457 -1.3589 H 0 0 0 0 0 0 2.2936 -0.2076 -0.2542 C 0 0 0 0 0 0 2.0916 1.2695 -0.2218 C 0 0 0 0 0 0 2.8973 1.9943 -0.7969 O 0 0 0 0 0 0 0.9646 1.7165 0.4851 N 0 0 0 0 0 0 -0.3490 -1.0297 1.5387 H 0 0 0 0 0 0 0.1088 0.9310 1.1008 C 0 0 0 0 0 0 0.3255 -0.4546 1.0553 N 0 0 0 0 0 0 1.4321 -1.0261 0.3653 C 0 0 0 0 0 0 1.5537 -4.8443 0.9364 O 0 0 0 0 0 0 1.3717 -7.4867 0.9004 H 0 0 0 0 0 0 0.6788 -6.8492 -0.5911 H 0 0 0 0 0 0 2.2046 -7.7215 -0.6239 H 0 0 0 0 0 0 1.8811 -4.7427 -1.7550 H 0 0 0 0 0 0 3.2652 -5.8016 -1.8163 H 0 0 0 0 0 0 -0.7667 1.2830 1.6500 H 0 0 0 0 0 0 1.3285 -5.3454 1.7156 H 0 0 0 0 0 0 1.8581 -2.3100 0.1838 N 0 3 0 0 0 0 1.4898 -3.1987 0.5456 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 25 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 16 2 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 25 1 0 0 0 17 24 1 0 0 0 25 26 1 0 0 0 M CHG 1 25 1 M END > ZINC01512164 > 2_S_17_4_1_3 > -20.3302 > 9.32569e-05 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC01512164-372 $$$$ ZINC01512170 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 1.4936 -7.3029 -0.1065 C 0 0 0 0 0 0 2.6422 -6.2898 -0.0931 C 0 0 2 0 0 0 3.2758 -6.4738 0.7762 H 0 0 0 0 0 0 2.1542 -4.8357 -0.0661 C 0 0 0 0 0 0 3.5493 -3.6690 -0.1338 S 0 0 0 0 0 0 2.6474 -2.1616 -0.0714 C 0 0 0 0 0 0 3.2675 -0.9740 -0.1847 N 0 0 0 0 0 0 4.2533 -0.8057 -0.3128 H 0 0 0 0 0 0 2.2844 -0.0160 -0.0935 C 0 0 0 0 0 0 2.3898 1.4329 -0.1531 C 0 0 0 0 0 0 3.4566 2.0209 -0.3033 O 0 0 0 0 0 0 1.1897 2.0348 -0.0244 N 0 0 0 0 0 0 1.1801 3.0413 -0.0563 H 0 0 0 0 0 0 -0.0256 1.3232 0.1490 C 0 0 0 0 0 0 -0.1038 0.0173 0.2016 N 0 0 0 0 0 0 1.1104 -0.6745 0.0731 C 0 0 0 0 0 0 1.3205 -2.0495 0.0913 N 0 0 0 0 0 0 3.4166 -6.4810 -1.2569 O 0 0 0 0 0 0 0.8546 -7.1669 -0.9797 H 0 0 0 0 0 0 1.8738 -8.3245 -0.1297 H 0 0 0 0 0 0 0.8705 -7.2018 0.7824 H 0 0 0 0 0 0 1.5800 -4.6527 0.8434 H 0 0 0 0 0 0 1.4875 -4.6406 -0.9078 H 0 0 0 0 0 0 -0.9015 1.9677 0.2362 H 0 0 0 0 0 0 4.0349 -5.7633 -1.3031 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 17 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 25 1 0 0 0 M END > ZINC01512170 > 2_R_18_4_1_3 > -48.5263 > 7.83752e-05 > 1 > 2_R_18_4_1_3 > 2_R_18_4_1_3 > ZINC01512170-373 $$$$ ZINC01512170 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 1.4856 -6.9485 -0.2356 C 0 0 0 0 0 0 2.3244 -5.6723 -0.3638 C 0 0 2 0 0 0 3.2541 -5.9159 -0.8827 H 0 0 0 0 0 0 2.6559 -5.0694 1.0175 C 0 0 0 0 0 0 3.8408 -3.6853 0.9574 S 0 0 0 0 0 0 2.9547 -2.2516 0.4547 C 0 0 0 0 0 0 3.2753 -0.9847 0.7715 N 0 0 0 0 0 0 4.0595 -0.6757 1.3350 H 0 0 0 0 0 0 2.3469 -0.1778 0.1884 C 0 0 0 0 0 0 2.2128 1.2995 0.1999 C 0 0 0 0 0 0 3.0043 2.0079 0.8084 O 0 0 0 0 0 0 1.1575 1.7400 -0.5138 N 0 0 0 0 0 0 1.0124 2.7395 -0.5446 H 0 0 0 0 0 0 0.2676 0.8850 -1.2061 C 0 0 0 0 0 0 0.3825 -0.4191 -1.2191 N 0 0 0 0 0 0 1.4603 -0.9415 -0.4909 C 0 0 0 0 0 0 1.5838 -4.7579 -1.1571 O 0 0 0 0 0 0 0.5313 -6.7573 0.2577 H 0 0 0 0 0 0 1.2749 -7.3930 -1.2091 H 0 0 0 0 0 0 2.0106 -7.7034 0.3519 H 0 0 0 0 0 0 3.1093 -5.8420 1.6407 H 0 0 0 0 0 0 1.7498 -4.7542 1.5368 H 0 0 0 0 0 0 -0.5296 1.4135 -1.7330 H 0 0 0 0 0 0 1.3559 -5.2134 -1.9629 H 0 0 0 0 0 0 1.8544 -2.2376 -0.3167 N 0 3 0 0 0 0 1.4575 -3.0924 -0.7273 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 25 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 16 25 1 0 0 0 17 24 1 0 0 0 25 26 1 0 0 0 M CHG 1 25 1 M END > ZINC01512170 > 2_R_17_4_1_3 > -36.419 > 0.000151318 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC01512170-374 $$$$ ZINC01512170 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 2.7612 -7.0674 1.0254 C 0 0 0 0 0 0 2.6247 -6.2941 -0.2896 C 0 0 2 0 0 0 3.5480 -6.3918 -0.8633 H 0 0 0 0 0 0 2.3154 -4.8067 -0.0771 C 0 0 0 0 0 0 2.0754 -3.9481 -1.6639 S 0 0 0 0 0 0 1.7692 -2.3291 -1.0526 C 0 0 0 0 0 0 1.8434 -1.9495 0.2236 N 0 0 0 0 0 0 1.3188 -1.3948 -2.8723 H 0 0 0 0 0 0 1.5187 -0.5950 0.1858 C 0 0 0 0 0 0 1.4132 0.4299 1.2582 C 0 0 0 0 0 0 1.6172 0.2174 2.4509 O 0 0 0 0 0 0 1.0646 1.6453 0.7861 N 0 0 0 0 0 0 0.9784 2.3760 1.4711 H 0 0 0 0 0 0 0.8237 1.9289 -0.5792 C 0 0 0 0 0 0 0.9069 1.0575 -1.5531 N 0 0 0 0 0 0 1.2607 -0.1922 -1.0949 C 0 0 0 0 0 0 1.4291 -1.3229 -1.8724 N 0 0 0 0 0 0 1.5741 -6.8681 -1.0361 O 0 0 0 0 0 0 1.8441 -7.0156 1.6133 H 0 0 0 0 0 0 2.9768 -8.1200 0.8395 H 0 0 0 0 0 0 3.5713 -6.6662 1.6347 H 0 0 0 0 0 0 3.1329 -4.3306 0.4664 H 0 0 0 0 0 0 1.4171 -4.6859 0.5307 H 0 0 0 0 0 0 0.5537 2.9711 -0.7574 H 0 0 0 0 0 0 1.4081 -6.2938 -1.7723 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 9 1 0 0 0 8 17 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 25 1 0 0 0 M END > ZINC01512170 > 2_R_18_4_1_3 > -19.1952 > 0.000133527 > 1 > 2_R_18_4_1_3 > 2_R_18_4_1_3 > ZINC01512170-375 $$$$ ZINC01512170 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 2.7612 -7.0674 1.0254 C 0 0 0 0 0 0 2.6247 -6.2941 -0.2896 C 0 0 2 0 0 0 3.5480 -6.3918 -0.8633 H 0 0 0 0 0 0 2.3154 -4.8067 -0.0771 C 0 0 0 0 0 0 2.0754 -3.9481 -1.6639 S 0 0 0 0 0 0 1.7692 -2.3291 -1.0526 C 0 0 0 0 0 0 1.8434 -1.9495 0.2236 N 0 0 0 0 0 0 1.3188 -1.3948 -2.8723 H 0 0 0 0 0 0 1.5187 -0.5950 0.1858 C 0 0 0 0 0 0 1.4132 0.4299 1.2582 C 0 0 0 0 0 0 1.6172 0.2174 2.4509 O 0 0 0 0 0 0 1.0646 1.6453 0.7861 N 0 0 0 0 0 0 0.9784 2.3760 1.4711 H 0 0 0 0 0 0 0.8237 1.9289 -0.5792 C 0 0 0 0 0 0 0.9069 1.0575 -1.5531 N 0 0 0 0 0 0 1.2607 -0.1922 -1.0949 C 0 0 0 0 0 0 1.4291 -1.3229 -1.8724 N 0 0 0 0 0 0 1.5741 -6.8681 -1.0361 O 0 0 0 0 0 0 1.8441 -7.0156 1.6133 H 0 0 0 0 0 0 2.9768 -8.1200 0.8395 H 0 0 0 0 0 0 3.5713 -6.6662 1.6347 H 0 0 0 0 0 0 3.1329 -4.3306 0.4664 H 0 0 0 0 0 0 1.4171 -4.6859 0.5307 H 0 0 0 0 0 0 0.5537 2.9711 -0.7574 H 0 0 0 0 0 0 1.4081 -6.2938 -1.7723 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 9 1 0 0 0 8 17 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 25 1 0 0 0 M END > ZINC01512170 > 2_R_18_4_1_3 > -19.1952 > 0.000133527 > 1 > 2_R_18_4_1_3 > 2_R_18_4_1_3 > ZINC01512170-376 $$$$ ZINC01512170 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 1.4856 -6.9485 -0.2356 C 0 0 0 0 0 0 2.3244 -5.6723 -0.3638 C 0 0 2 0 0 0 3.2541 -5.9159 -0.8827 H 0 0 0 0 0 0 2.6559 -5.0694 1.0175 C 0 0 0 0 0 0 3.8408 -3.6853 0.9574 S 0 0 0 0 0 0 2.9547 -2.2516 0.4547 C 0 0 0 0 0 0 3.2753 -0.9847 0.7715 N 0 0 0 0 0 0 4.0595 -0.6757 1.3350 H 0 0 0 0 0 0 2.3469 -0.1778 0.1884 C 0 0 0 0 0 0 2.2128 1.2995 0.1999 C 0 0 0 0 0 0 3.0043 2.0079 0.8084 O 0 0 0 0 0 0 1.1575 1.7400 -0.5138 N 0 0 0 0 0 0 1.0124 2.7395 -0.5446 H 0 0 0 0 0 0 0.2676 0.8850 -1.2061 C 0 0 0 0 0 0 0.3825 -0.4191 -1.2191 N 0 0 0 0 0 0 1.4603 -0.9415 -0.4909 C 0 0 0 0 0 0 1.5838 -4.7579 -1.1571 O 0 0 0 0 0 0 0.5313 -6.7573 0.2577 H 0 0 0 0 0 0 1.2749 -7.3930 -1.2091 H 0 0 0 0 0 0 2.0106 -7.7034 0.3519 H 0 0 0 0 0 0 3.1093 -5.8420 1.6407 H 0 0 0 0 0 0 1.7498 -4.7542 1.5368 H 0 0 0 0 0 0 -0.5296 1.4135 -1.7330 H 0 0 0 0 0 0 1.3559 -5.2134 -1.9629 H 0 0 0 0 0 0 1.8544 -2.2376 -0.3167 N 0 3 0 0 0 0 1.4575 -3.0924 -0.7273 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 25 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 16 25 1 0 0 0 17 24 1 0 0 0 25 26 1 0 0 0 M CHG 1 25 1 M END > ZINC01512170 > 2_R_17_4_1_3 > -36.419 > 0.000151318 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC01512170-377 $$$$ ZINC01512170 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 1.5463 -6.9612 -0.2463 C 0 0 0 0 0 0 2.3438 -5.6537 -0.3068 C 0 0 2 0 0 0 3.3134 -5.8605 -0.7654 H 0 0 0 0 0 0 2.5710 -5.0660 1.1030 C 0 0 0 0 0 0 3.7474 -3.6762 1.1464 S 0 0 0 0 0 0 2.8830 -2.2566 0.5909 C 0 0 0 0 0 0 3.1437 -0.9859 0.9463 N 0 0 0 0 0 0 3.8761 -0.6824 1.5827 H 0 0 0 0 0 0 2.2516 -0.1824 0.2949 C 0 0 0 0 0 0 2.0663 1.2972 0.2950 C 0 0 0 0 0 0 2.8042 1.9906 0.9879 O 0 0 0 0 0 0 1.0340 1.7836 -0.5220 N 0 0 0 0 0 0 -0.1675 -0.9058 -1.8261 H 0 0 0 0 0 0 0.2507 1.0318 -1.2634 C 0 0 0 0 0 0 0.4498 -0.3572 -1.2453 N 0 0 0 0 0 0 1.4628 -0.9671 -0.4522 C 0 0 0 0 0 0 1.6212 -4.7629 -1.1493 O 0 0 0 0 0 0 0.5565 -6.8118 0.1877 H 0 0 0 0 0 0 1.4156 -7.4025 -1.2351 H 0 0 0 0 0 0 2.0610 -7.7032 0.3665 H 0 0 0 0 0 0 2.9885 -5.8415 1.7472 H 0 0 0 0 0 0 1.6296 -4.7643 1.5638 H 0 0 0 0 0 0 -0.5511 1.4143 -1.8980 H 0 0 0 0 0 0 1.4855 -5.2323 -1.9680 H 0 0 0 0 0 0 1.8544 -2.2619 -0.2706 N 0 3 0 0 0 0 1.5244 -3.1322 -0.7066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 25 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 16 2 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 25 1 0 0 0 17 24 1 0 0 0 25 26 1 0 0 0 M CHG 1 25 1 M END > ZINC01512170 > 2_R_17_4_1_3 > -20.3302 > 0.000184776 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC01512170-378 $$$$ ZINC01512608 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.3631 3.6617 0.5087 C 0 0 0 0 0 0 -1.1953 2.3716 1.0486 C 0 0 0 0 0 0 0.0922 1.8151 1.1595 C 0 0 0 0 0 0 1.2130 2.5498 0.7311 C 0 0 0 0 0 0 1.0460 3.8402 0.1919 C 0 0 0 0 0 0 -0.2408 4.4060 0.0760 C 0 0 0 0 0 0 -0.3494 5.6409 -0.4495 N 0 0 0 0 0 0 -1.5494 6.4429 -0.4366 C 0 0 2 0 0 0 -2.3441 5.8800 -0.9309 H 0 0 0 0 0 0 -1.2292 7.7395 -1.2266 C 0 0 1 0 0 0 -1.1271 7.4764 -2.2812 H 0 0 0 0 0 0 -2.3587 8.7690 -1.0745 C 0 0 1 0 0 0 -3.2319 8.4400 -1.6413 H 0 0 0 0 0 0 -2.7351 8.9558 0.3950 C 0 0 2 0 0 0 -1.8950 9.3765 0.9521 H 0 0 0 0 0 0 -3.0877 7.5848 0.9852 C 0 0 0 0 0 0 -1.9440 6.7488 0.8709 O 0 0 0 0 0 0 -3.8287 9.8551 0.4532 O 0 0 0 0 0 0 -1.9257 10.0291 -1.5565 O 0 0 0 0 0 0 -0.0082 8.3321 -0.8264 O 0 0 0 0 0 0 0.2958 0.2353 1.8200 Cl 0 0 0 0 0 0 -2.3602 4.0688 0.4444 H 0 0 0 0 0 0 -2.0547 1.8091 1.3812 H 0 0 0 0 0 0 2.2011 2.1230 0.8166 H 0 0 0 0 0 0 1.9167 4.3907 -0.1332 H 0 0 0 0 0 0 0.4814 6.2251 -0.4813 H 0 0 0 0 0 0 -3.3478 7.6783 2.0398 H 0 0 0 0 0 0 -3.9421 7.1329 0.4783 H 0 0 0 0 0 0 -4.0356 10.0078 1.3643 H 0 0 0 0 0 0 -2.5846 10.6398 -1.2439 H 0 0 0 0 0 0 -0.1052 9.2379 -1.1058 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC01512608 > 8_S_17_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_18_12_16_15 > 2.68933 > 0.000111212 > 1 > 8_S_17_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_18_12_16_15 > 8_S_17_7_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_18_12_16_15 > ZINC01512608-379 $$$$ ZINC01513788 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.8821 0.2191 1.6391 C 0 0 0 0 0 0 0.2214 0.1196 2.8810 C 0 0 0 0 0 0 -0.8036 1.0280 3.2327 C 0 0 0 0 0 0 -1.1545 2.0393 2.3115 C 0 0 0 0 0 0 -0.4983 2.1353 1.0700 C 0 0 0 0 0 0 0.5398 1.2270 0.7098 C 0 0 0 0 0 0 1.0139 1.5904 -0.5872 C 0 0 0 0 0 0 0.2865 2.6826 -0.9752 C 0 0 0 0 0 0 -0.6587 3.0110 -0.0022 N 0 0 0 0 0 0 -1.6254 4.1228 -0.0280 C 0 0 1 0 0 0 -1.2866 4.8287 0.7321 H 0 0 0 0 0 0 -1.8420 4.8873 -1.3692 C 0 0 2 0 0 0 -2.5156 5.7214 -1.1637 H 0 0 0 0 0 0 -2.4838 3.9491 -2.3967 C 0 0 1 0 0 0 -1.8404 3.0976 -2.6214 H 0 0 0 0 0 0 -3.8213 3.4603 -1.8435 C 0 0 2 0 0 0 -4.4973 4.3024 -1.6818 H 0 0 0 0 0 0 -3.5586 2.7523 -0.5015 C 0 0 0 0 0 0 -2.8802 3.6420 0.3928 O 0 0 0 0 0 0 -4.3918 2.5877 -2.8027 O 0 0 0 0 0 0 -2.7313 4.6594 -3.5939 O 0 0 0 0 0 0 -0.6748 5.4202 -1.9531 O 0 0 0 0 0 0 -1.4980 0.9222 4.5346 N 0 3 0 0 0 0 -2.3853 1.7328 4.7836 O 0 0 0 0 0 0 -1.1568 0.0279 5.3023 O 0 5 0 0 0 0 1.6658 -0.4817 1.3922 H 0 0 0 0 0 0 0.5035 -0.6607 3.5749 H 0 0 0 0 0 0 -1.9386 2.7392 2.5588 H 0 0 0 0 0 0 1.8079 1.1054 -1.1359 H 0 0 0 0 0 0 0.3887 3.2522 -1.8874 H 0 0 0 0 0 0 -4.4997 2.4494 -0.0422 H 0 0 0 0 0 0 -2.9746 1.8420 -0.6470 H 0 0 0 0 0 0 -5.2126 2.2614 -2.4621 H 0 0 0 0 0 0 -3.3409 4.1084 -4.0736 H 0 0 0 0 0 0 -0.9368 5.6239 -2.8457 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 9 1 0 0 0 5 6 1 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 30 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 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 31 1 0 0 0 18 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 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01513788 > 10_R_19_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_20_14_18_17 > 34.5514 > 0.000117651 > 1 > 10_R_19_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_20_14_18_17 > 10_R_19_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_20_14_18_17 > ZINC01513788-380 $$$$ ZINC01514043 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -0.5323 6.1705 3.3650 C 0 0 0 0 0 0 -0.2619 6.3622 1.9829 O 0 0 0 0 0 0 -0.6042 5.3549 1.1023 C 0 0 0 0 0 0 -0.9681 5.7223 -0.2157 C 0 0 0 0 0 0 -1.2690 4.7299 -1.1672 C 0 0 0 0 0 0 -1.2370 3.3531 -0.8393 C 0 0 0 0 0 0 -0.8563 2.9759 0.4840 C 0 0 0 0 0 0 -0.5424 3.9770 1.4353 C 0 0 0 0 0 0 -0.1184 3.6018 2.6676 F 0 0 0 0 0 0 -0.7740 1.5399 0.9253 C 0 0 0 0 0 0 -1.4090 1.1204 1.8847 O 0 0 0 0 0 0 0.0590 0.7514 0.2532 N 0 0 0 0 0 0 -1.6625 2.3412 -1.8758 C 0 0 0 0 0 0 -2.3500 1.3650 -1.6067 O 0 0 0 0 0 0 -1.2061 2.5193 -3.1092 N 0 0 0 0 0 0 -1.6021 5.1282 -2.4216 F 0 0 0 0 0 0 -1.0202 7.0305 -0.6444 O 0 0 0 0 0 0 -1.7521 7.9388 0.1676 C 0 0 0 0 0 0 -0.6208 7.1433 3.8484 H 0 0 0 0 0 0 -1.4680 5.6350 3.5342 H 0 0 0 0 0 0 0.2835 5.6396 3.8563 H 0 0 0 0 0 0 0.0980 -0.2143 0.5358 H 0 0 0 0 0 0 0.5748 1.0930 -0.5379 H 0 0 0 0 0 0 -0.7399 3.3828 -3.3455 H 0 0 0 0 0 0 -1.4966 1.8644 -3.8172 H 0 0 0 0 0 0 -2.5609 7.4520 0.7155 H 0 0 0 0 0 0 -1.0965 8.4436 0.8772 H 0 0 0 0 0 0 -2.1980 8.7059 -0.4653 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC01514043 > -37.2087 > 0.000186929 > 1 > ZINC01514043-381 $$$$ 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 > ZINC01514638-382 $$$$ 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 > ZINC01514640-383 $$$$ ZINC01533373 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.1126 5.0395 -2.1212 C 0 0 0 0 0 0 1.4163 4.3644 -0.7794 C 0 0 0 0 0 0 1.8524 2.8966 -0.9491 C 0 0 0 0 0 0 2.1717 2.1726 0.3819 C 0 0 2 0 0 0 2.7493 2.8348 1.0235 H 0 0 0 0 0 0 2.9103 0.8037 0.2128 C 0 0 1 0 0 0 3.5281 0.6287 1.0956 H 0 0 0 0 0 0 1.8643 -0.2737 0.1261 C 0 0 0 0 0 0 1.8403 -1.6042 -0.3907 C 0 0 0 0 0 0 0.6070 -2.1948 -0.2243 C 0 0 0 0 0 0 -0.5509 -1.1353 0.5649 S 0 0 0 0 0 0 0.6729 0.0885 0.6531 C 0 0 0 0 0 0 0.6227 1.7125 1.2902 S 0 0 0 0 0 0 -0.5695 2.3739 0.7418 O 0 0 0 0 0 0 0.8950 1.6187 2.7312 O 0 0 0 0 0 0 0.1642 -3.8420 -0.7169 S 0 0 0 0 0 0 -1.0982 -3.7430 -1.4584 O 0 0 0 0 0 0 1.3588 -4.4754 -1.2898 O 0 0 0 0 0 0 -0.1867 -4.6329 0.7415 N 0 0 0 0 0 0 3.7311 0.7161 -0.9378 O 0 0 0 0 0 0 1.9852 5.0350 -2.7752 H 0 0 0 0 0 0 0.2997 4.5318 -2.6416 H 0 0 0 0 0 0 0.8128 6.0776 -1.9748 H 0 0 0 0 0 0 0.5330 4.4368 -0.1454 H 0 0 0 0 0 0 2.2017 4.9242 -0.2702 H 0 0 0 0 0 0 2.7347 2.8994 -1.5888 H 0 0 0 0 0 0 1.0892 2.3378 -1.4929 H 0 0 0 0 0 0 2.6882 -2.0838 -0.8571 H 0 0 0 0 0 0 -1.0939 -4.3108 1.0703 H 0 0 0 0 0 0 -0.2092 -5.6333 0.5589 H 0 0 0 0 0 0 4.2105 -0.0990 -0.9121 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC01533373 > 4_R_13_6_3_5 > 6_R_20_4_8_7 > -22.4092 > 9.30041e-05 > 1 > 4_R_13_6_3_5 > 6_R_20_4_8_7 > 4_R_13_6_3_5 > 6_R_20_4_8_7 > ZINC01533373-384 $$$$ ZINC01533912 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.5135 0.4607 -4.5113 C 0 0 0 0 0 0 -2.0866 -0.5946 -5.0327 N 0 0 0 0 0 0 -1.7433 -1.6144 -4.1559 C 0 0 0 0 0 0 -2.0137 -3.0006 -4.1044 C 0 0 0 0 0 0 -1.5103 -3.7248 -3.0844 N 0 0 0 0 0 0 -0.7660 -3.1325 -2.1407 C 0 0 0 0 0 0 -0.4294 -1.8407 -2.0608 N 0 0 0 0 0 0 -0.9452 -1.1177 -3.0935 C 0 0 0 0 0 0 -0.8189 0.2357 -3.3428 N 0 0 0 0 0 0 -0.0961 1.1981 -2.5709 C 0 0 2 0 0 0 0.9634 0.9431 -2.6393 H 0 0 0 0 0 0 -0.5423 1.5148 -1.1450 C 0 0 2 0 0 0 -1.5888 1.2282 -1.0330 H 0 0 0 0 0 0 -0.4606 2.9711 -1.5953 C 0 0 1 0 0 0 0.4665 3.4252 -1.2385 H 0 0 0 0 0 0 -0.3348 2.5652 -2.9844 O 0 0 0 0 0 0 -1.6680 3.8799 -1.4020 C 0 0 0 0 0 0 -1.3046 5.2136 -1.6938 O 0 0 0 0 0 0 0.2890 1.0301 0.0341 C 0 0 0 0 0 0 -0.2784 1.5241 1.2323 O 0 0 0 0 0 0 -0.1109 -4.2509 -0.7507 Br 0 0 0 0 0 0 -2.7503 -3.6269 -5.0287 N 0 0 0 0 0 0 -1.5784 1.4456 -4.9570 H 0 0 0 0 0 0 -2.5037 3.5673 -2.0294 H 0 0 0 0 0 0 -2.0085 3.8375 -0.3662 H 0 0 0 0 0 0 -2.0724 5.7592 -1.6245 H 0 0 0 0 0 0 0.3062 -0.0604 0.0674 H 0 0 0 0 0 0 1.3238 1.3656 -0.0483 H 0 0 0 0 0 0 0.2021 1.1698 1.9670 H 0 0 0 0 0 0 -2.9174 -4.6179 -4.9537 H 0 0 0 0 0 0 -3.1251 -3.0835 -5.7937 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC01533912 > 10_S_16_9_12_11 > 12_S_10_14_19_13 > 14_R_16_17_12_15 > -7.19974 > 5.11481e-05 > 1 > 10_S_16_9_12_11 > 12_S_10_14_19_13 > 14_R_16_17_12_15 > 10_S_16_9_12_11 > 12_S_10_14_19_13 > 14_R_16_17_12_15 > ZINC01533912-385 $$$$ ZINC01537164 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 0.2867 5.1972 -0.8221 C 0 0 0 0 0 0 -1.0282 5.0553 -0.6163 N 0 0 0 0 0 0 -1.4953 3.9070 -0.0838 C 0 0 0 0 0 0 -0.5777 2.8796 0.2415 C 0 0 0 0 0 0 0.7830 3.1712 -0.0353 C 0 0 0 0 0 0 1.2693 4.3251 -0.5702 N 0 0 0 0 0 0 1.4900 2.0530 0.3393 N 0 0 0 0 0 0 0.5429 1.1804 0.8382 C 0 0 0 0 0 0 -0.6924 1.6081 0.7885 N 0 0 0 0 0 0 2.9688 1.8956 0.2460 C 0 0 2 0 0 0 3.3653 2.7444 0.8067 H 0 0 0 0 0 0 3.4182 1.8312 -1.2330 C 0 0 2 0 0 0 2.7266 2.3700 -1.8828 H 0 0 0 0 0 0 3.4359 0.3325 -1.5213 C 0 0 2 0 0 0 2.4931 0.0092 -1.9661 H 0 0 0 0 0 0 3.5637 -0.2790 -0.1501 C 0 0 0 0 0 0 3.9520 -1.5270 0.1512 C 0 0 0 0 0 0 4.0581 -1.9548 1.4204 F 0 0 0 0 0 0 3.2923 0.6603 0.8056 O 0 0 0 0 0 0 4.5277 0.0082 -2.3615 O 0 0 0 0 0 0 4.7268 2.3638 -1.4178 O 0 0 0 0 0 0 -2.8111 3.7943 0.1128 N 0 0 0 0 0 0 0.5932 6.1424 -1.2497 H 0 0 0 0 0 0 0.7942 0.2077 1.2431 H 0 0 0 0 0 0 4.2138 -2.2975 -0.5600 H 0 0 0 0 0 0 4.9127 0.8485 -2.5985 H 0 0 0 0 0 0 5.3010 1.9310 -0.7994 H 0 0 0 0 0 0 -3.4189 4.5582 -0.1326 H 0 0 0 0 0 0 -3.1618 2.9385 0.5174 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 20 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 22 29 1 0 0 0 M END > ZINC01537164 > 10_S_19_7_12_11 > 12_S_21_10_14_13 > 14_R_20_16_12_15 > -0.776647 > 0.000120215 > 1 > 10_S_19_7_12_11 > 12_S_21_10_14_13 > 14_R_20_16_12_15 > 10_S_19_7_12_11 > 12_S_21_10_14_13 > 14_R_20_16_12_15 > ZINC01537164-386 $$$$ ZINC01540175 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.4356 1.3498 -0.0501 C 0 0 0 0 0 0 -0.3095 -0.1327 -0.4149 C 0 0 0 0 0 0 0.8669 -0.3872 -1.3397 C 0 0 0 0 0 0 2.0033 -1.0463 -1.0468 C 0 0 0 0 0 0 2.3913 -1.6641 0.2874 C 0 0 0 0 0 0 2.5049 -3.1188 0.1884 N 0 0 0 0 0 0 1.4916 -3.9983 0.5566 C 0 0 0 0 0 0 1.8017 -5.2755 0.3702 C 0 0 0 0 0 0 0.8764 -6.3537 0.6765 C 0 0 0 0 0 0 1.0865 -7.5555 0.5317 O 0 0 0 0 0 0 -0.3035 -5.8901 1.1620 N 0 0 0 0 0 0 -0.9794 -6.5984 1.3892 H 0 0 0 0 0 0 -0.6023 -4.5244 1.3492 C 0 0 0 0 0 0 0.2521 -3.5894 1.0647 N 0 0 0 0 0 0 -1.8587 -4.2857 1.8520 N 0 0 0 0 0 0 3.3841 -5.5729 -0.2853 S 0 0 0 0 0 0 3.6444 -3.7691 -0.3092 C 0 0 0 0 0 0 4.6849 -3.2548 -0.7182 O 0 0 0 0 0 0 0.4507 1.7003 0.4800 H 0 0 0 0 0 0 -0.5607 1.9684 -0.9394 H 0 0 0 0 0 0 -1.2971 1.5198 0.5962 H 0 0 0 0 0 0 -0.2452 -0.7334 0.4905 H 0 0 0 0 0 0 -1.2146 -0.4645 -0.9248 H 0 0 0 0 0 0 0.7566 0.0108 -2.3388 H 0 0 0 0 0 0 2.7433 -1.1571 -1.8279 H 0 0 0 0 0 0 3.3577 -1.2513 0.5802 H 0 0 0 0 0 0 1.7075 -1.3877 1.0868 H 0 0 0 0 0 0 -2.1811 -3.3441 2.0242 H 0 0 0 0 0 0 -2.5492 -4.9824 2.0832 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 17 1 0 0 0 6 7 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 M END > ZINC01540175 > -13.2725 > 0.000113828 > 1 > ZINC01540175-387 $$$$ ZINC01544250 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 -7.3487 -2.7996 2.6072 C 0 0 0 0 0 0 -6.4208 -2.3164 1.5808 N 0 0 1 0 0 0 -5.2483 -1.6159 2.1632 C 0 0 0 0 0 0 -4.4090 -0.9733 1.0735 C 0 0 0 0 0 0 -3.3844 -0.0107 1.3369 C 0 0 0 0 0 0 -2.7430 0.4246 0.2062 C 0 0 0 0 0 0 -3.3670 -0.3330 -1.2329 S 0 0 0 0 0 0 -4.5034 -1.2388 -0.2741 C 0 0 0 0 0 0 -5.6442 -2.3796 -0.9957 S 0 0 0 0 0 0 -6.7226 -1.5950 -1.6122 O 0 0 0 0 0 0 -4.8706 -3.3851 -1.7370 O 0 0 0 0 0 0 -6.2417 -3.1170 0.4246 N 0 0 1 0 0 0 -1.4169 1.6028 0.1354 S 0 0 0 0 0 0 -1.1029 2.0125 1.5103 O 0 0 0 0 0 0 -1.7614 2.5751 -0.9083 O 0 0 0 0 0 0 -0.0975 0.7107 -0.4472 N 0 0 0 0 0 0 -7.5968 -1.9989 3.3054 H 0 0 0 0 0 0 -8.2750 -3.1417 2.1432 H 0 0 0 0 0 0 -6.9077 -3.6270 3.1643 H 0 0 0 0 0 0 -4.6519 -2.3278 2.7356 H 0 0 0 0 0 0 -5.5982 -0.8578 2.8661 H 0 0 0 0 0 0 -3.1425 0.3353 2.3317 H 0 0 0 0 0 0 -5.6500 -3.9192 0.6312 H 0 0 0 0 0 0 -0.2322 0.5553 -1.4434 H 0 0 0 0 0 0 0.7461 1.2545 -0.2821 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 M END > ZINC01544250 > 2_S_12_3_1 > -11.4621 > 9.733e-05 > 1 > 2_S_12_3_1 > 12_S_9_2_23 > 2_S_12_3_1 > 12_S_9_2_23 > ZINC01544250-388 $$$$ ZINC01545060 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.2738 2.5916 -2.1471 C 0 0 0 0 0 0 -1.1473 2.8138 -3.0968 N 0 0 0 0 0 0 -2.1430 1.8789 -2.8500 C 0 0 0 0 0 0 -3.3666 1.5491 -3.4767 C 0 0 0 0 0 0 -4.1145 0.5527 -2.9607 N 0 0 0 0 0 0 -3.6933 -0.1084 -1.8738 C 0 0 0 0 0 0 -2.5655 0.0950 -1.1822 N 0 0 0 0 0 0 -1.8180 1.1037 -1.7084 C 0 0 0 0 0 0 -0.6112 1.5910 -1.2590 N 0 0 0 0 0 0 0.1544 1.0804 -0.0891 C 0 0 2 0 0 0 0.3684 0.0301 -0.3016 H 0 0 0 0 0 0 -0.6048 1.3098 1.2104 C 0 0 0 0 0 0 0.5289 1.4465 2.2198 C 0 0 2 0 0 0 0.3635 2.3239 2.8469 H 0 0 0 0 0 0 1.8031 1.5991 1.3536 C 0 0 1 0 0 0 2.3676 0.6638 1.3492 H 0 0 0 0 0 0 1.3042 1.8390 0.0422 O 0 0 0 0 0 0 2.7025 2.7729 1.7751 C 0 0 0 0 0 0 3.9651 2.6727 1.1436 O 0 0 0 0 0 0 0.6012 0.2917 3.0367 O 0 0 0 0 0 0 -4.7238 -1.3612 -1.2925 Cl 0 0 0 0 0 0 -3.8154 2.1860 -4.5642 N 0 0 0 0 0 0 0.6484 3.1534 -2.0632 H 0 0 0 0 0 0 -1.1620 2.2447 1.1365 H 0 0 0 0 0 0 -1.3020 0.4929 1.4012 H 0 0 0 0 0 0 2.2326 3.7286 1.5400 H 0 0 0 0 0 0 2.8636 2.7442 2.8538 H 0 0 0 0 0 0 4.4976 3.4120 1.3947 H 0 0 0 0 0 0 -0.1816 0.2307 3.5653 H 0 0 0 0 0 0 -4.6897 1.9130 -4.9835 H 0 0 0 0 0 0 -3.2472 2.9262 -4.9511 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC01545060 > 10_S_17_9_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > 21.3679 > 0.000123902 > 1 > 10_S_17_9_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > 10_S_17_9_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > ZINC01545060-389 $$$$ ZINC01547191 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.9233 2.1478 0.0216 C 0 0 0 0 0 0 2.1999 1.5507 0.0184 C 0 0 0 0 0 0 2.3234 0.1458 -0.0275 C 0 0 0 0 0 0 1.1634 -0.6506 -0.0739 C 0 0 0 0 0 0 -0.1122 -0.0519 -0.0713 C 0 0 0 0 0 0 -0.2475 1.3551 -0.0230 C 0 0 0 0 0 0 -1.5848 1.9845 -0.0192 N 0 3 0 0 0 0 -2.5689 1.2528 -0.0571 O 0 0 0 0 0 0 -1.6478 3.2091 0.0207 O 0 5 0 0 0 0 3.8989 -0.6605 -0.0363 S 0 0 0 0 0 0 5.2252 0.5707 0.1579 C 0 0 2 0 0 0 5.0609 1.3368 -0.6011 H 0 0 0 0 0 0 6.5823 -0.1002 -0.1540 C 0 0 1 0 0 0 6.5167 -0.5783 -1.1330 H 0 0 0 0 0 0 7.7870 0.8679 -0.1747 C 0 0 2 0 0 0 8.6983 0.2838 -0.3149 H 0 0 0 0 0 0 7.9459 1.7357 1.0913 C 0 0 2 0 0 0 8.2329 1.0926 1.9259 H 0 0 0 0 0 0 6.6720 2.5155 1.4639 C 0 0 0 0 0 0 5.2803 1.4013 1.7764 S 0 0 0 0 0 0 8.9918 2.6654 0.8367 O 0 0 0 0 0 0 7.7125 1.7684 -1.2581 O 0 0 0 0 0 0 6.8123 -1.1270 0.7937 O 0 0 0 0 0 0 0.8440 3.2248 0.0604 H 0 0 0 0 0 0 3.0675 2.1899 0.0572 H 0 0 0 0 0 0 1.2511 -1.7270 -0.1105 H 0 0 0 0 0 0 -0.9915 -0.6790 -0.1060 H 0 0 0 0 0 0 6.3939 3.2055 0.6659 H 0 0 0 0 0 0 6.8380 3.1148 2.3591 H 0 0 0 0 0 0 9.2827 3.0232 1.6638 H 0 0 0 0 0 0 8.3561 2.4336 -1.0256 H 0 0 0 0 0 0 5.9787 -1.5593 0.9305 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC01547191 > 11_R_10_20_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_R_21_19_15_18 > 23.0764 > 6.95625e-05 > 1 > 11_R_10_20_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_R_21_19_15_18 > 11_R_10_20_13_12 > 13_R_23_11_15_14 > 15_S_22_13_17_16 > 17_R_21_19_15_18 > ZINC01547191-390 $$$$ ZINC01553800 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 -9.0777 -4.8404 0.4228 C 0 0 0 0 0 0 -8.2314 -3.6288 0.0246 C 0 0 0 0 0 0 -6.8687 -4.0093 -0.0177 O 0 0 0 0 0 0 -5.9406 -3.0941 -0.3542 C 0 0 0 0 0 0 -6.1589 -1.9099 -0.6201 O 0 0 0 0 0 0 -4.5120 -3.6782 -0.3589 C 0 0 0 0 0 0 -4.3159 -4.8915 -0.4747 O 0 0 0 0 0 0 -3.3665 -2.6739 -0.2214 C 0 0 0 0 0 0 -1.7190 -3.4572 -0.1783 S 0 0 0 0 0 0 -0.7510 -2.0050 0.0031 C 0 0 0 0 0 0 0.5785 -2.0501 0.0798 N 0 0 0 0 0 0 1.1561 -2.8768 0.0459 H 0 0 0 0 0 0 1.0662 -0.7967 0.2158 N 0 0 0 0 0 0 -0.0478 -0.0792 0.2134 C 0 0 0 0 0 0 -1.2158 -0.7616 0.0791 N 0 0 0 0 0 0 -0.0410 1.3026 0.3356 N 0 0 0 0 0 0 -8.9603 -5.6526 -0.2951 H 0 0 0 0 0 0 -8.7875 -5.2157 1.4045 H 0 0 0 0 0 0 -10.1351 -4.5793 0.4631 H 0 0 0 0 0 0 -8.3690 -2.8200 0.7439 H 0 0 0 0 0 0 -8.5430 -3.2565 -0.9526 H 0 0 0 0 0 0 -3.5149 -2.0961 0.6909 H 0 0 0 0 0 0 -3.4108 -1.9745 -1.0563 H 0 0 0 0 0 0 0.8413 1.7801 0.2445 H 0 0 0 0 0 0 -0.8913 1.8027 0.1332 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 M END > ZINC01553800 > -36.7142 > 0.000116303 > 1 > ZINC01553800-391 $$$$ ZINC01555602 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 -1.4752 3.2058 -0.1127 C 0 0 0 0 0 0 -2.7830 3.6866 0.0997 C 0 0 0 0 0 0 -3.8481 2.7762 0.2292 C 0 0 0 0 0 0 -3.6180 1.3910 0.1486 C 0 0 0 0 0 0 -2.3105 0.9112 -0.0654 C 0 0 0 0 0 0 -1.2285 1.8115 -0.1876 C 0 0 0 0 0 0 0.0571 1.2515 -0.4163 N 0 0 0 0 0 0 1.2727 1.8016 -0.2558 C 0 0 0 0 0 0 1.4792 2.9422 0.1478 O 0 0 0 0 0 0 2.4677 0.9168 -0.5921 C 0 0 0 0 0 0 1.9695 -0.9561 -1.0786 Br 0 0 0 0 0 0 -5.5141 3.3666 0.5154 S 0 0 0 0 0 0 -5.4820 4.8270 0.6659 O 0 0 0 0 0 0 -6.4332 2.7126 -0.4243 O 0 0 0 0 0 0 -5.8683 2.7438 2.0554 N 0 0 0 0 0 0 -0.6796 3.9277 -0.2230 H 0 0 0 0 0 0 -2.9720 4.7487 0.1583 H 0 0 0 0 0 0 -4.4511 0.7102 0.2489 H 0 0 0 0 0 0 -2.1483 -0.1553 -0.1282 H 0 0 0 0 0 0 0.0777 0.2807 -0.6962 H 0 0 0 0 0 0 3.0153 1.3535 -1.4270 H 0 0 0 0 0 0 3.1399 0.8794 0.2652 H 0 0 0 0 0 0 -5.3646 3.2918 2.7490 H 0 0 0 0 0 0 -6.8724 2.8207 2.2014 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 M END > ZINC01555602 > -27.8157 > 9.76982e-05 > 1 > ZINC01555602-392 $$$$ ZINC01557818 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -3.5438 5.7043 0.3048 C 0 0 0 0 0 0 -4.7921 4.9810 0.0188 N 0 0 0 0 0 0 -6.0900 5.6277 -0.1481 C 0 0 0 0 0 0 -4.7982 3.6047 -0.0343 N 0 0 0 0 0 0 -3.7169 2.9955 0.0919 N 0 0 0 0 0 0 -3.7256 1.5743 0.0582 C 0 0 0 0 0 0 -4.9355 0.8423 -0.0646 C 0 0 0 0 0 0 -4.9290 -0.5638 -0.1094 C 0 0 0 0 0 0 -3.7104 -1.2657 -0.0229 C 0 0 0 0 0 0 -2.5054 -0.5500 0.0903 C 0 0 0 0 0 0 -2.4938 0.8634 0.1298 C 0 0 0 0 0 0 -1.1714 1.5654 0.2777 C 0 0 0 0 0 0 -0.9882 2.4869 1.0635 O 0 0 0 0 0 0 -0.1997 1.1354 -0.5183 N 0 0 0 0 0 0 -3.6409 -3.0351 -0.0776 S 0 0 0 0 0 0 -5.2053 -3.4064 0.4722 C 0 0 0 0 0 0 -6.2574 -3.7110 0.8455 N 0 0 0 0 0 0 -2.8153 5.5245 -0.4866 H 0 0 0 0 0 0 -3.7323 6.7760 0.3675 H 0 0 0 0 0 0 -3.1239 5.3707 1.2550 H 0 0 0 0 0 0 -6.6326 5.1734 -0.9780 H 0 0 0 0 0 0 -6.6787 5.5169 0.7629 H 0 0 0 0 0 0 -5.9601 6.6897 -0.3573 H 0 0 0 0 0 0 -5.8880 1.3480 -0.1288 H 0 0 0 0 0 0 -5.8689 -1.0833 -0.2165 H 0 0 0 0 0 0 -1.5786 -1.0995 0.1694 H 0 0 0 0 0 0 -0.3819 0.4093 -1.1900 H 0 0 0 0 0 0 0.6942 1.5942 -0.4539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 3 0 0 0 M END > ZINC01557818 > -12.6712 > 8.68152e-05 > 1 > ZINC01557818-393 $$$$ ZINC01560461 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 5.3446 4.6533 -0.0842 C 0 0 0 0 0 0 4.0778 5.9455 0.0640 S 0 0 0 0 0 0 2.5682 5.0038 -0.0347 C 0 0 0 0 0 0 2.6700 3.6878 -0.1414 N 0 0 0 0 0 0 1.5286 3.0018 -0.2062 C 0 0 0 0 0 0 0.2589 3.6359 -0.1534 C 0 0 0 0 0 0 -1.1021 3.0290 -0.2161 C 0 0 0 0 0 0 -2.2127 3.8026 -0.2592 C 0 0 0 0 0 0 -2.1424 5.2553 -0.2431 C 0 0 0 0 0 0 -3.1240 5.9855 -0.3398 O 0 0 0 0 0 0 -0.9109 5.7710 -0.1127 N 0 0 0 0 0 0 -0.8359 6.7741 -0.0798 H 0 0 0 0 0 0 0.3008 5.0456 -0.0747 C 0 0 0 0 0 0 1.4572 5.7189 -0.0041 N 0 0 0 0 0 0 -1.2590 1.5892 -0.0894 C 0 0 0 0 0 0 -0.6571 0.8644 0.6926 O 0 0 0 0 0 0 -2.1414 1.0819 -0.9380 N 0 0 0 0 0 0 1.7297 1.6952 -0.3637 N 0 0 0 0 0 0 6.3392 5.0958 -0.0489 H 0 0 0 0 0 0 5.2547 3.9366 0.7324 H 0 0 0 0 0 0 5.2352 4.1200 -1.0287 H 0 0 0 0 0 0 -3.1991 3.3596 -0.2408 H 0 0 0 0 0 0 -2.3033 0.0880 -0.9171 H 0 0 0 0 0 0 -2.5995 1.6796 -1.6058 H 0 0 0 0 0 0 2.6553 1.3780 -0.1279 H 0 0 0 0 0 0 0.9811 1.1158 0.0167 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 14 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 13 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 23 1 0 0 0 17 24 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 M END > ZINC01560461 > -189.795 > 0.000129865 > 1 > ZINC01560461-394 $$$$ ZINC01560461 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 5.3039 4.6397 -0.1429 C 0 0 0 0 0 0 4.0337 5.9343 -0.0591 S 0 0 0 0 0 0 2.5191 4.9900 -0.0878 C 0 0 0 0 0 0 2.6251 3.6734 -0.0987 N 0 0 0 0 0 0 1.4853 2.9942 -0.1145 C 0 0 0 0 0 0 0.2216 3.6401 -0.1250 C 0 0 0 0 0 0 -1.0552 3.0087 -0.1572 C 0 0 0 0 0 0 -2.2109 3.8084 -0.1955 C 0 0 0 0 0 0 -2.0571 5.1918 -0.1814 C 0 0 0 0 0 0 -3.1612 5.9880 -0.2002 O 0 0 0 0 0 0 -0.8611 5.7822 -0.1494 N 0 0 0 0 0 0 -3.9569 5.5533 0.0544 H 0 0 0 0 0 0 0.2599 5.0374 -0.1208 C 0 0 0 0 0 0 1.4171 5.7069 -0.0968 N 0 0 0 0 0 0 -1.2605 1.5291 -0.1547 C 0 0 0 0 0 0 -0.7771 0.7919 0.6957 O 0 0 0 0 0 0 -2.0027 1.0787 -1.1531 N 0 0 0 0 0 0 1.7014 1.6769 -0.1493 N 0 0 0 0 0 0 6.2965 5.0881 -0.1468 H 0 0 0 0 0 0 5.2275 3.9749 0.7176 H 0 0 0 0 0 0 5.1862 4.0496 -1.0519 H 0 0 0 0 0 0 -3.1918 3.3530 -0.2058 H 0 0 0 0 0 0 -2.1627 0.0879 -1.2258 H 0 0 0 0 0 0 -2.3249 1.7303 -1.8498 H 0 0 0 0 0 0 2.6419 1.3881 0.0699 H 0 0 0 0 0 0 0.9756 1.0849 0.2507 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 14 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 22 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 11 13 2 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 23 1 0 0 0 17 24 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 M END > ZINC01560461 > -241.506 > 9.76457e-05 > 1 > ZINC01560461-395 $$$$ ZINC01561876 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -6.3454 1.9779 3.4889 C 0 0 0 0 0 0 -5.7502 1.2853 2.2532 C 0 0 0 0 0 0 -4.4068 0.5774 2.5295 C 0 0 1 0 0 0 -4.5078 -0.1058 3.3734 H 0 0 0 0 0 0 -3.9209 -0.2437 1.3196 C 0 0 0 0 0 0 -4.6381 -1.1207 0.8424 O 0 0 0 0 0 0 -2.6624 0.0967 0.8489 N 0 0 0 0 0 0 -2.1498 1.0545 1.5398 C 0 0 0 0 0 0 -3.0935 1.7411 2.8884 S 0 0 0 0 0 0 -0.8934 1.6175 1.3005 N 0 0 0 0 0 0 0.1074 1.2949 -0.0587 S 0 0 0 0 0 0 0.3213 -0.1570 -0.1502 O 0 0 0 0 0 0 1.2524 2.2098 0.0617 O 0 0 0 0 0 0 -0.8977 1.8483 -1.4368 C 0 0 0 0 0 0 -1.6550 0.9164 -2.1724 C 0 0 0 0 0 0 -2.4554 1.3576 -3.2446 C 0 0 0 0 0 0 -2.4886 2.7266 -3.5811 C 0 0 0 0 0 0 -1.7232 3.6557 -2.8464 C 0 0 0 0 0 0 -0.9251 3.2161 -1.7713 C 0 0 0 0 0 0 -3.2490 3.1453 -4.5988 N 0 0 0 0 0 0 -6.5061 1.2681 4.3009 H 0 0 0 0 0 0 -5.6938 2.7694 3.8600 H 0 0 0 0 0 0 -7.3083 2.4314 3.2519 H 0 0 0 0 0 0 -5.6260 2.0137 1.4503 H 0 0 0 0 0 0 -6.4757 0.5573 1.8866 H 0 0 0 0 0 0 -0.6853 2.4881 1.7804 H 0 0 0 0 0 0 -1.6266 -0.1290 -1.8995 H 0 0 0 0 0 0 -3.0398 0.6367 -3.7977 H 0 0 0 0 0 0 -1.7406 4.7061 -3.0983 H 0 0 0 0 0 0 -0.3312 3.9183 -1.2053 H 0 0 0 0 0 0 -3.1857 4.0923 -4.9441 H 0 0 0 0 0 0 -3.7052 2.4844 -5.2118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC01561876 > 3_S_9_5_2_4 > -13.5684 > 4.16462e-05 > 1 > 3_S_9_5_2_4 > 3_S_9_5_2_4 > ZINC01561876-396 $$$$ ZINC01565267 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.7968 -3.9138 0.0420 C 0 0 0 0 0 0 -3.0464 -4.0608 -0.4141 N 0 0 0 0 0 0 -3.7307 -2.9746 -0.8305 C 0 0 0 0 0 0 -3.1064 -1.7061 -0.7728 C 0 0 0 0 0 0 -1.7801 -1.7065 -0.2683 C 0 0 0 0 0 0 -1.0739 -2.7938 0.1565 N 0 0 0 0 0 0 -1.3690 -0.3960 -0.3049 N 0 0 0 0 0 0 -2.4448 0.3079 -0.8046 C 0 0 0 0 0 0 -3.4966 -0.4136 -1.1015 N 0 0 0 0 0 0 -0.0407 0.1018 0.1358 C 0 0 1 0 0 0 0.0641 -0.2134 1.1771 H 0 0 0 0 0 0 1.0815 -0.3917 -0.7695 C 0 0 2 0 0 0 1.3296 -1.4314 -0.5544 H 0 0 0 0 0 0 2.1582 0.6306 -0.4516 C 0 0 1 0 0 0 2.8024 0.8118 -1.3131 H 0 0 0 0 0 0 1.3570 1.8930 -0.0344 C 0 0 2 0 0 0 1.6789 2.2353 0.9512 H 0 0 0 0 0 0 -0.0114 1.4816 0.0178 O 0 0 0 0 0 0 1.4517 3.0385 -1.0590 C 0 0 0 0 0 0 1.0133 4.2529 -0.4792 O 0 0 0 0 0 0 2.9714 0.1665 0.6136 O 0 0 0 0 0 0 0.6057 -0.2265 -2.7042 Br 0 0 0 0 0 0 -4.9761 -3.1493 -1.2794 N 0 0 0 0 0 0 -1.3091 -4.8247 0.3606 H 0 0 0 0 0 0 -2.4173 1.3810 -0.9434 H 0 0 0 0 0 0 2.4865 3.1785 -1.3738 H 0 0 0 0 0 0 0.8690 2.8094 -1.9525 H 0 0 0 0 0 0 0.9407 4.9109 -1.1542 H 0 0 0 0 0 0 3.5834 -0.4749 0.2820 H 0 0 0 0 0 0 -5.4847 -2.3349 -1.5911 H 0 0 0 0 0 0 -5.3756 -4.0725 -1.3003 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 23 30 1 0 0 0 23 31 1 0 0 0 M END > ZINC01565267 > 10_R_18_7_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 23.5384 > 0.000149928 > 1 > 10_R_18_7_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 10_R_18_7_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > ZINC01565267-397 $$$$ ZINC01565268 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.1501 0.2374 0.7822 C 0 0 0 0 0 0 1.2205 -0.5482 0.6135 N 0 0 0 0 0 0 2.3745 -0.0094 0.1666 C 0 0 0 0 0 0 2.4204 1.3770 -0.1126 C 0 0 0 0 0 0 1.2096 2.0802 0.1157 C 0 0 0 0 0 0 0.0352 1.5528 0.5644 N 0 0 0 0 0 0 1.4736 3.3890 -0.2044 N 0 0 0 0 0 0 2.7910 3.4049 -0.6136 C 0 0 0 0 0 0 3.4003 2.2465 -0.5761 N 0 0 0 0 0 0 0.4949 4.5021 -0.1252 C 0 0 1 0 0 0 -0.3369 4.2034 -0.7675 H 0 0 0 0 0 0 0.0866 4.8081 1.3111 C 0 0 2 0 0 0 -0.6306 4.0836 1.6985 H 0 0 0 0 0 0 -0.4607 6.2164 1.1315 C 0 0 2 0 0 0 -1.5090 6.1537 0.8348 H 0 0 0 0 0 0 0.3515 6.7791 -0.0681 C 0 0 2 0 0 0 -0.3491 7.1152 -0.8347 H 0 0 0 0 0 0 1.1013 5.6678 -0.5663 O 0 0 0 0 0 0 1.3487 7.9065 0.2589 C 0 0 0 0 0 0 1.7960 8.5078 -0.9416 O 0 0 0 0 0 0 -0.3906 6.9618 2.3384 O 0 0 0 0 0 0 1.8126 4.8184 2.7013 I 0 0 0 0 0 0 3.4258 -0.8167 0.0063 N 0 0 0 0 0 0 -0.7390 -0.2615 1.1431 H 0 0 0 0 0 0 3.2867 4.3115 -0.9375 H 0 0 0 0 0 0 0.8651 8.6826 0.8539 H 0 0 0 0 0 0 2.1930 7.5290 0.8372 H 0 0 0 0 0 0 2.4425 9.1654 -0.7328 H 0 0 0 0 0 0 0.4042 6.7136 2.7960 H 0 0 0 0 0 0 3.3424 -1.7957 0.2236 H 0 0 0 0 0 0 4.2892 -0.4108 -0.3240 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 23 30 1 0 0 0 23 31 1 0 0 0 M END > ZINC01565268 > 10_R_18_7_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_R_18_14_19_17 > 25.3284 > 0.000159779 > 1 > 10_R_18_7_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_R_18_14_19_17 > 10_R_18_7_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_R_18_14_19_17 > ZINC01565268-398 $$$$ 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 > ZINC01565754-399 $$$$ ZINC01566227 3D Structure written by MMmdl. 30 33 0 0 1 0 999 V2000 0.4299 0.6584 1.9845 C 0 0 0 0 0 0 1.1841 -0.2601 1.3724 N 0 0 0 0 0 0 1.9693 0.1633 0.3813 C 0 0 0 0 0 0 1.9836 1.5056 0.0288 C 0 0 0 0 0 0 1.1715 2.3905 0.7166 C 0 0 0 0 0 0 0.3728 1.9659 1.7130 N 0 0 0 0 0 0 1.4254 3.6365 0.1127 N 0 0 0 0 0 0 2.3439 3.4744 -0.9339 C 0 0 0 0 0 0 2.7610 4.3558 -1.6763 O 0 0 0 0 0 0 2.6937 2.1860 -0.9620 N 0 0 0 0 0 0 3.3491 1.7669 -1.6011 H 0 0 0 0 0 0 0.7346 4.9372 0.3878 C 0 0 2 0 0 0 1.4184 5.7155 0.0430 H 0 0 0 0 0 0 0.3874 5.0610 1.8460 C 0 0 2 0 0 0 0.9934 4.5804 2.6119 H 0 0 0 0 0 0 -1.0745 5.1157 1.9311 C 0 0 1 0 0 0 -1.6081 4.6546 2.7598 H 0 0 0 0 0 0 -0.2756 6.2633 2.2651 O 0 0 0 0 0 0 -1.6249 5.0393 0.5287 C 0 0 1 0 0 0 -2.1918 5.9474 0.3178 H 0 0 0 0 0 0 -0.4757 4.9440 -0.3329 O 0 0 0 0 0 0 -2.4715 3.7837 0.2888 C 0 0 0 0 0 0 -3.0153 3.8704 -1.0096 O 0 0 0 0 0 0 2.7225 -0.7378 -0.2454 N 0 0 0 0 0 0 -0.2049 0.3064 2.7836 H 0 0 0 0 0 0 -1.8737 2.8773 0.3840 H 0 0 0 0 0 0 -3.2866 3.7182 1.0105 H 0 0 0 0 0 0 -2.3120 4.1486 -1.5829 H 0 0 0 0 0 0 2.5846 -1.7131 -0.0303 H 0 0 0 0 0 0 3.1932 -0.5168 -1.1063 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 22 27 1 0 0 0 23 28 1 0 0 0 24 29 1 0 0 0 24 30 1 0 0 0 M END > ZINC01566227 > 12_S_21_7_14_13 > 14_S_18_12_16_15 > 16_S_18_14_19_17 > 19_S_21_16_22_20 > -79.1327 > 8.61715e-05 > 1 > 12_S_21_7_14_13 > 14_S_18_12_16_15 > 16_S_18_14_19_17 > 19_S_21_16_22_20 > 12_S_21_7_14_13 > 14_S_18_12_16_15 > 16_S_18_14_19_17 > 19_S_21_16_22_20 > ZINC01566227-400 $$$$ ZINC01566784 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 3.4476 -7.9404 -0.4182 C 0 0 0 0 0 0 3.7244 -6.4364 -0.3526 C 0 0 0 0 0 0 2.4890 -5.7351 -0.2923 O 0 0 0 0 0 0 2.4955 -4.3986 -0.2288 C 0 0 0 0 0 0 3.5081 -3.6981 -0.2175 O 0 0 0 0 0 0 1.1819 -3.9560 -0.1791 N 0 0 0 0 0 0 0.7426 -2.5972 -0.1048 C 0 0 0 0 0 0 -0.6478 -2.2961 -0.0602 C 0 0 0 0 0 0 -1.1071 -0.9540 0.0138 C 0 0 0 0 0 0 -0.1696 0.1100 0.0440 C 0 0 0 0 0 0 1.1869 -0.2753 -0.0039 C 0 0 0 0 0 0 2.1174 1.1966 0.0459 S 0 0 0 0 0 0 0.7472 2.1767 0.1225 N 0 0 0 0 0 0 -0.3677 1.4926 0.1142 N 0 0 0 0 0 0 -2.4277 -0.7024 0.0545 N 0 0 0 0 0 0 4.3815 -8.5017 -0.4653 H 0 0 0 0 0 0 2.9018 -8.2826 0.4614 H 0 0 0 0 0 0 2.8633 -8.1987 -1.3018 H 0 0 0 0 0 0 4.2903 -6.1204 -1.2307 H 0 0 0 0 0 0 4.3286 -6.2041 0.5260 H 0 0 0 0 0 0 0.4996 -4.6985 -0.1996 H 0 0 0 0 0 0 -1.3810 -3.0899 -0.0820 H 0 0 0 0 0 0 -2.7427 0.2620 0.1073 H 0 0 0 0 0 0 -3.1589 -1.3986 0.0373 H 0 0 0 0 0 0 1.6187 -1.5605 -0.0745 N 0 3 0 0 0 0 2.6318 -1.7470 -0.1055 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 25 26 1 0 0 0 M CHG 1 25 1 M END > ZINC01566784 > 52.6551 > 8.21739e-05 > 1 > ZINC01566784-401 $$$$ ZINC01567930 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.1633 1.3357 -0.0128 C 0 0 0 0 0 0 1.0076 1.9757 -0.1808 C 0 0 0 0 0 0 2.2236 1.3349 -0.2402 O 0 0 0 0 0 0 2.2762 -0.0424 -0.1594 C 0 0 0 0 0 0 1.1541 -0.7767 0.0485 C 0 0 0 0 0 0 -0.1557 -0.1207 0.1207 C 0 0 0 0 0 0 -1.1836 -0.7754 0.2894 O 0 0 0 0 0 0 1.1362 -2.1094 0.2007 O 0 0 0 0 0 0 3.7077 -0.6073 -0.2065 C 0 0 2 0 0 0 4.8366 0.4655 -0.0367 C 0 0 2 0 0 0 4.7303 0.9779 0.9207 H 0 0 0 0 0 0 5.0203 1.4744 -1.1906 C 0 0 0 0 0 0 5.9287 0.7654 -2.1958 C 0 0 2 0 0 0 5.3955 0.5403 -3.1199 H 0 0 0 0 0 0 6.3195 -0.5279 -1.4684 C 0 0 1 0 0 0 7.3654 -0.7897 -1.6337 H 0 0 0 0 0 0 6.1010 -0.1956 -0.1036 O 0 0 0 0 0 0 5.4119 -1.7306 -1.8036 C 0 0 0 0 0 0 3.9527 -1.3837 -1.5185 C 0 0 0 0 0 0 3.0573 -1.7057 -2.2999 O 0 0 0 0 0 0 7.0890 1.5839 -2.5844 C 0 0 0 0 0 0 7.9973 2.2293 -2.8934 N 0 0 0 0 0 0 3.8477 -1.5013 0.8835 O 0 0 0 0 0 0 -1.1060 1.8603 0.0311 H 0 0 0 0 0 0 1.1041 3.0470 -0.2843 H 0 0 0 0 0 0 0.2145 -2.3348 0.2808 H 0 0 0 0 0 0 5.5222 2.3634 -0.8056 H 0 0 0 0 0 0 4.0922 1.8068 -1.6518 H 0 0 0 0 0 0 5.6883 -2.5916 -1.1952 H 0 0 0 0 0 0 5.5190 -2.0189 -2.8489 H 0 0 0 0 0 0 3.1165 -2.1048 0.8250 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 8 26 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 21 22 3 0 0 0 23 31 1 0 0 0 M END > ZINC01567930 > 9_R_23_19_4_10 > 10_S_17_9_12_11 > 13_S_15_21_12_14 > 15_S_17_13_18_16 > 23.749 > 0.000150958 > 1 > 9_R_23_19_4_10 > 10_S_17_9_12_11 > 13_S_15_21_12_14 > 15_S_17_13_18_16 > 9_R_23_19_4_10 > 10_S_17_9_12_11 > 13_S_15_21_12_14 > 15_S_17_13_18_16 > ZINC01567930-402 $$$$ ZINC01568380 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.9500 -0.9691 2.7157 C 0 0 0 0 0 0 3.7049 -1.9719 3.3560 C 0 0 0 0 0 0 5.0754 -2.1014 3.0713 C 0 0 0 0 0 0 5.6989 -1.2307 2.1597 C 0 0 0 0 0 0 4.9402 -0.2300 1.5200 C 0 0 0 0 0 0 3.5562 -0.0886 1.7864 C 0 0 0 0 0 0 2.8240 0.8730 1.1703 N 0 0 0 0 0 0 1.6684 1.5255 1.7887 C 0 0 0 0 0 0 0.3556 1.0321 1.1768 C 0 0 0 0 0 0 0.3113 1.4503 -0.5939 S 0 0 0 0 0 0 -0.7644 0.6864 -1.2378 O 0 0 0 0 0 0 0.3727 2.9131 -0.7132 O 0 0 0 0 0 0 1.9177 0.7779 -1.1250 C 0 0 0 0 0 0 3.0335 1.2989 -0.2162 C 0 0 0 0 0 0 6.0281 -3.3677 3.9053 S 0 0 0 0 0 0 5.4464 -4.6845 3.6187 O 0 0 0 0 0 0 7.4556 -3.0965 3.6937 O 0 0 0 0 0 0 5.7265 -3.0467 5.5462 N 0 0 0 0 0 0 1.8961 -0.9012 2.9389 H 0 0 0 0 0 0 3.2438 -2.6494 4.0601 H 0 0 0 0 0 0 6.7553 -1.3326 1.9571 H 0 0 0 0 0 0 5.4490 0.4375 0.8414 H 0 0 0 0 0 0 1.7503 2.6050 1.6474 H 0 0 0 0 0 0 1.6675 1.3708 2.8680 H 0 0 0 0 0 0 -0.5067 1.5135 1.6354 H 0 0 0 0 0 0 0.2303 -0.0443 1.2694 H 0 0 0 0 0 0 1.8510 -0.3080 -1.1086 H 0 0 0 0 0 0 2.0641 1.0894 -2.1580 H 0 0 0 0 0 0 3.0644 2.3894 -0.2595 H 0 0 0 0 0 0 3.9887 0.9537 -0.6075 H 0 0 0 0 0 0 6.2793 -2.2394 5.8251 H 0 0 0 0 0 0 6.0005 -3.8678 6.0817 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC01568380 > -78.2759 > 7.65793e-05 > 1 > ZINC01568380-403 $$$$ ZINC01568456 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.3168 1.7804 0.5227 C 0 0 0 0 0 0 0.5251 1.5552 0.7273 S 0 0 0 0 0 0 0.3727 -0.1983 0.3502 C 0 0 0 0 0 0 -1.0094 -0.7706 0.4412 C 0 0 0 0 0 0 -1.9930 -0.0906 0.7300 O 0 0 0 0 0 0 -1.1211 -2.0905 0.1935 N 0 0 0 0 0 0 -2.0382 -2.4925 0.2749 H 0 0 0 0 0 0 -0.1178 -2.9275 -0.1319 C 0 0 0 0 0 0 -0.3092 -4.1279 -0.2972 O 0 0 0 0 0 0 1.1568 -2.3123 -0.2701 N 0 0 0 0 0 0 1.3767 -0.9440 0.0235 N 0 0 0 0 0 0 2.3738 -3.1757 -0.5286 C 0 0 1 0 0 0 2.0100 -4.1286 -0.9185 H 0 0 0 0 0 0 3.3834 -2.5018 -1.4825 C 0 0 1 0 0 0 3.0325 -1.5156 -1.7884 H 0 0 0 0 0 0 4.6477 -2.4230 -0.6331 C 0 0 2 0 0 0 5.2784 -3.2993 -0.7980 H 0 0 0 0 0 0 4.1065 -2.4518 0.8020 C 0 0 1 0 0 0 3.7467 -1.4636 1.0932 H 0 0 0 0 0 0 3.0213 -3.3645 0.6955 O 0 0 0 0 0 0 5.0908 -3.0087 1.8378 C 0 0 0 0 0 0 4.5388 -2.8260 3.1231 O 0 0 0 0 0 0 5.3527 -1.2353 -0.9490 O 0 0 0 0 0 0 3.6594 -3.2716 -2.6321 O 0 0 0 0 0 0 2.5862 2.8182 0.7175 H 0 0 0 0 0 0 2.8676 1.1480 1.2197 H 0 0 0 0 0 0 2.6256 1.5321 -0.4933 H 0 0 0 0 0 0 5.2961 -4.0654 1.6599 H 0 0 0 0 0 0 6.0410 -2.4761 1.7912 H 0 0 0 0 0 0 3.6769 -3.2216 3.1161 H 0 0 0 0 0 0 6.1177 -1.1775 -0.3960 H 0 0 0 0 0 0 4.3234 -2.8038 -3.1187 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 M END > ZINC01568456 > 12_R_20_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 28.3047 > 6.14672e-05 > 1 > 12_R_20_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_R_20_10_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC01568456-404 $$$$ ZINC01570843 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -5.3478 3.5154 1.7197 C 0 0 0 0 0 0 -4.3801 4.5847 2.0055 C 0 0 0 0 0 0 -3.0887 4.3019 1.7721 C 0 0 0 0 0 0 -2.6976 3.0628 1.2950 N 0 0 0 0 0 0 -3.6840 2.0701 0.9900 C 0 0 0 0 0 0 -3.3623 0.9815 0.5214 O 0 0 0 0 0 0 -5.0249 2.3686 1.2586 N 0 0 0 0 0 0 -1.2147 2.8773 0.9970 C 0 0 1 0 0 0 -0.7158 3.6777 1.5454 H 0 0 0 0 0 0 -0.6265 1.5026 1.3742 C 0 0 1 0 0 0 -1.3478 0.8808 1.9027 H 0 0 0 0 0 0 -0.1810 0.9158 0.0243 C 0 0 1 0 0 0 -0.5528 -0.1045 -0.0842 H 0 0 0 0 0 0 -0.8265 1.8319 -1.0407 C 0 0 1 0 0 0 -1.8014 1.4295 -1.3119 H 0 0 0 0 0 0 -1.0012 3.0716 -0.3661 O 0 0 0 0 0 0 -0.0079 2.0635 -2.3246 C 0 0 0 0 0 0 -0.8497 2.5013 -3.3747 O 0 0 0 0 0 0 1.2512 0.8784 -0.0572 O 0 0 0 0 0 0 0.5222 1.6238 2.1818 O 0 0 0 0 0 0 -4.8764 6.1221 2.6111 Cl 0 0 0 0 0 0 -6.3898 3.7708 1.9282 H 0 0 0 0 0 0 -2.3502 5.0678 1.9582 H 0 0 0 0 0 0 0.7901 2.7853 -2.1444 H 0 0 0 0 0 0 0.4605 1.1349 -2.6511 H 0 0 0 0 0 0 -0.3221 2.9239 -4.0353 H 0 0 0 0 0 0 1.4961 0.3156 -0.7777 H 0 0 0 0 0 0 1.2204 1.4625 1.5434 H 0 0 0 0 0 0 1 7 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 M END > ZINC01570843 > 8_R_16_4_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > 19.934 > 0.000100189 > 1 > 8_R_16_4_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > 8_R_16_4_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > ZINC01570843-405 $$$$ ZINC01571985 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -1.2365 -1.4765 2.5184 C 0 0 0 0 0 0 -1.1683 -1.2632 3.9916 C 0 0 0 0 0 0 -1.4186 -2.1716 4.7798 O 0 0 0 0 0 0 -0.8207 -0.0309 4.4107 N 0 0 0 0 0 0 -0.7911 0.1263 5.4030 H 0 0 0 0 0 0 -0.5305 1.0204 3.6220 C 0 0 0 0 0 0 -0.2462 2.1192 4.0868 O 0 0 0 0 0 0 -0.5585 0.7453 2.2267 N 0 0 0 0 0 0 -0.9514 -0.5127 1.7030 N 0 0 0 0 0 0 -0.3985 1.8808 1.2436 C 0 0 1 0 0 0 0.1248 2.6803 1.7724 H 0 0 0 0 0 0 0.3464 1.4454 -0.0284 C 0 0 1 0 0 0 0.9536 0.5531 0.1277 H 0 0 0 0 0 0 -0.7965 1.2576 -1.0164 C 0 0 1 0 0 0 -1.2300 0.2638 -0.8975 H 0 0 0 0 0 0 -1.8018 2.3182 -0.5520 C 0 0 2 0 0 0 -1.4935 3.3028 -0.9092 H 0 0 0 0 0 0 -1.6832 2.2807 0.8685 O 0 0 0 0 0 0 -3.2521 2.0111 -0.9583 C 0 0 0 0 0 0 -4.0544 3.1705 -0.8302 O 0 0 0 0 0 0 -0.3721 1.4292 -2.3577 O 0 0 0 0 0 0 1.4319 2.7739 -0.5433 Cl 0 0 0 0 0 0 -1.5327 -2.4542 2.1377 H 0 0 0 0 0 0 -3.2827 1.6951 -2.0022 H 0 0 0 0 0 0 -3.6577 1.1946 -0.3598 H 0 0 0 0 0 0 -4.9521 2.9459 -1.0211 H 0 0 0 0 0 0 0.1305 2.2328 -2.3997 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 25 1 0 0 0 20 26 1 0 0 0 21 27 1 0 0 0 M END > ZINC01571985 > 10_R_18_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 33.5677 > 4.43089e-05 > 1 > 10_R_18_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 10_R_18_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > ZINC01571985-406 $$$$ ZINC01584259 3D Structure written by MMmdl. 24 25 0 0 1 0 999 V2000 -6.0960 2.6821 0.0560 C 0 0 0 0 0 0 -4.9546 1.6686 0.0357 C 0 0 0 0 0 0 -5.1978 0.2673 0.0082 C 0 0 0 0 0 0 -4.0877 -0.6259 -0.0097 C 0 0 0 0 0 0 -2.5382 1.1824 0.0254 C 0 0 0 0 0 0 -3.6139 2.1147 0.0441 C 0 0 0 0 0 0 -2.9203 3.7256 0.0756 S 0 0 0 0 0 0 -1.3260 3.2141 0.0651 N 0 0 0 0 0 0 -1.2597 1.8961 0.0391 C 0 0 0 0 0 0 0.0320 1.1345 0.0237 C 0 0 0 0 0 0 0.0873 -0.0937 -0.0005 O 0 0 0 0 0 0 1.1279 1.8869 0.0382 N 0 0 0 0 0 0 -4.1978 -1.9688 -0.0361 N 0 0 0 0 0 0 -6.5647 -0.2446 -0.0015 C 0 0 0 0 0 0 -7.6418 -0.6587 -0.0093 N 0 0 0 0 0 0 -6.7233 2.5750 -0.8301 H 0 0 0 0 0 0 -6.7228 2.5402 0.9376 H 0 0 0 0 0 0 -5.7374 3.7109 0.0762 H 0 0 0 0 0 0 2.0381 1.4550 0.0295 H 0 0 0 0 0 0 1.0120 2.8915 0.0581 H 0 0 0 0 0 0 -5.0978 -2.4352 -0.0450 H 0 0 0 0 0 0 -3.3986 -2.5875 -0.0486 H 0 0 0 0 0 0 -2.8332 -0.1225 -0.0002 N 0 3 0 0 0 0 -2.0118 -0.7410 -0.0126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 13 1 0 0 0 4 23 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 5 23 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 19 1 0 0 0 12 20 1 0 0 0 13 21 1 0 0 0 13 22 1 0 0 0 14 15 3 0 0 0 23 24 1 0 0 0 M CHG 1 23 1 M END > ZINC01584259 > 34.9899 > 6.83529e-05 > 1 > ZINC01584259-407 $$$$ ZINC01586824 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -2.4956 3.4880 0.7825 C 0 0 0 0 0 0 -1.2696 2.9710 0.6394 N 0 0 0 0 0 0 -1.1346 1.6822 0.2628 C 0 0 0 0 0 0 -2.2978 0.9111 0.0281 C 0 0 0 0 0 0 -3.5262 1.5918 0.2264 C 0 0 0 0 0 0 -3.6805 2.8947 0.5975 N 0 0 0 0 0 0 -4.5130 0.6677 -0.0287 N 0 0 0 0 0 0 -3.8401 -0.4767 -0.4124 C 0 0 0 0 0 0 -2.5346 -0.3965 -0.3758 N 0 0 0 0 0 0 -5.9778 0.9452 0.0503 C 0 0 2 0 0 0 -6.1157 1.8216 -0.5861 H 0 0 0 0 0 0 -6.4551 1.1480 1.5049 C 0 0 1 0 0 0 -7.0287 2.0706 1.6001 H 0 0 0 0 0 0 -7.3043 -0.1047 1.7840 C 0 0 1 0 0 0 -8.3676 0.1325 1.8345 H 0 0 0 0 0 0 -6.9615 -1.0518 0.6278 C 0 0 2 0 0 0 -6.0698 -1.6259 0.8857 H 0 0 0 0 0 0 -6.6657 -0.1623 -0.4407 O 0 0 0 0 0 0 -8.1018 -1.9965 0.2254 C 0 0 0 0 0 0 -7.5801 -3.0208 -0.5977 O 0 0 0 0 0 0 -6.7950 -0.6031 3.0067 O 0 0 0 0 0 0 -5.6753 0.0706 3.3092 C 0 0 0 0 0 0 -4.7201 -0.3037 4.6073 S 0 0 0 0 0 0 -5.4151 1.0782 2.4675 O 0 0 0 0 0 0 0.1000 1.1932 0.1232 N 0 0 0 0 0 0 -2.5296 4.5240 1.0906 H 0 0 0 0 0 0 -4.3462 -1.3815 -0.7261 H 0 0 0 0 0 0 -8.5350 -2.4606 1.1130 H 0 0 0 0 0 0 -8.8996 -1.4577 -0.2876 H 0 0 0 0 0 0 -8.2859 -3.5808 -0.8866 H 0 0 0 0 0 0 0.1991 0.2246 -0.1428 H 0 0 0 0 0 0 0.8938 1.7777 0.3250 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 24 1 0 0 0 12 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 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 31 1 0 0 0 25 32 1 0 0 0 M END > ZINC01586824 > 10_S_18_7_12_11 > 12_R_24_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > -7.79436 > 6.72993e-05 > 1 > 10_S_18_7_12_11 > 12_R_24_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 10_S_18_7_12_11 > 12_R_24_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > ZINC01586824-408 $$$$ 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 > ZINC01587353-409 $$$$ 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 > ZINC01587353-410 $$$$ 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 > ZINC01587353-411 $$$$ ZINC01587354 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.3305 0.2142 -0.7293 C 0 0 0 0 0 0 1.1776 -0.5769 -0.0263 C 0 0 0 0 0 0 2.1030 -0.0151 0.8662 N 0 0 0 0 0 0 2.1605 1.2714 1.0058 C 0 0 0 0 0 0 1.3126 2.1091 0.2824 N 0 0 0 0 0 0 1.3746 3.1070 0.4015 H 0 0 0 0 0 0 0.3876 1.6648 -0.5882 C 0 0 0 0 0 0 -0.3299 2.4535 -1.1957 O 0 0 0 0 0 0 1.1352 -2.0941 -0.1250 C 0 0 2 0 0 0 1.7159 -2.4997 0.7055 H 0 0 0 0 0 0 1.7574 -2.6094 -1.4402 C 0 0 1 0 0 0 2.7161 -2.1109 -1.5952 H 0 0 0 0 0 0 1.9684 -4.1335 -1.4793 C 0 0 1 0 0 0 1.3391 -4.6441 -0.7487 H 0 0 0 0 0 0 1.5620 -4.5132 -2.8965 C 0 0 1 0 0 0 1.1587 -5.5265 -2.9391 H 0 0 0 0 0 0 0.4853 -3.4656 -3.2145 C 0 0 1 0 0 0 -0.4425 -3.7773 -2.7303 H 0 0 0 0 0 0 0.9473 -2.2844 -2.5729 O 0 0 0 0 0 0 0.2340 -3.1808 -4.7019 C 0 0 0 0 0 0 -0.9508 -2.4252 -4.8261 O 0 0 0 0 0 0 2.6984 -4.4334 -3.7631 O 0 0 0 0 0 0 3.3211 -4.4979 -1.3197 O 0 0 0 0 0 0 -0.5277 -2.7228 0.0779 Cl 0 0 0 0 0 0 -0.3922 -0.2217 -1.4036 H 0 0 0 0 0 0 2.8523 1.7828 1.6772 H 0 0 0 0 0 0 1.0726 -2.6434 -5.1471 H 0 0 0 0 0 0 0.1050 -4.1118 -5.2546 H 0 0 0 0 0 0 -0.8546 -1.6551 -4.2814 H 0 0 0 0 0 0 2.4414 -4.7049 -4.6323 H 0 0 0 0 0 0 3.6469 -4.4692 -2.2194 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 24 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 M END > ZINC01587354 > 9_R_24_11_2_10 > 11_R_19_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > 7.94259 > 0.000108873 > 1 > 9_R_24_11_2_10 > 11_R_19_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > 9_R_24_11_2_10 > 11_R_19_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > ZINC01587354-412 $$$$ ZINC01587354 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.0267 0.3008 -0.1891 C 0 0 0 0 0 0 1.0650 -0.5521 -0.0491 C 0 0 0 0 0 0 2.3281 -0.0621 0.2549 N 0 0 0 0 0 0 2.4907 1.3084 0.3917 C 0 0 0 0 0 0 1.5372 2.1798 0.2647 N 0 0 0 0 0 0 3.1003 -0.7064 0.3546 H 0 0 0 0 0 0 0.2376 1.7441 -0.0343 C 0 0 0 0 0 0 -0.6935 2.5355 -0.1627 O 0 0 0 0 0 0 0.9569 -2.0699 -0.1753 C 0 0 2 0 0 0 1.4732 -2.4965 0.6863 H 0 0 0 0 0 0 1.6446 -2.6026 -1.4498 C 0 0 1 0 0 0 2.6084 -2.1075 -1.5797 H 0 0 0 0 0 0 1.8686 -4.1222 -1.4503 C 0 0 1 0 0 0 1.1697 -4.6347 -0.7873 H 0 0 0 0 0 0 1.6179 -4.5108 -2.8995 C 0 0 1 0 0 0 1.2494 -5.5348 -2.9832 H 0 0 0 0 0 0 0.5483 -3.4914 -3.3218 C 0 0 1 0 0 0 -0.4148 -3.8393 -2.9421 H 0 0 0 0 0 0 0.8904 -2.3006 -2.6234 O 0 0 0 0 0 0 0.4466 -3.1956 -4.8245 C 0 0 0 0 0 0 -0.7429 -2.4763 -5.0631 O 0 0 0 0 0 0 2.8369 -4.3974 -3.6400 O 0 0 0 0 0 0 3.2041 -4.4544 -1.1434 O 0 0 0 0 0 0 -0.7216 -2.6842 -0.0702 Cl 0 0 0 0 0 0 -0.9658 -0.0545 -0.4231 H 0 0 0 0 0 0 3.5114 1.6194 0.6217 H 0 0 0 0 0 0 1.3089 -2.6253 -5.1731 H 0 0 0 0 0 0 0.4069 -4.1224 -5.3977 H 0 0 0 0 0 0 -0.7334 -1.7162 -4.4957 H 0 0 0 0 0 0 2.6778 -4.6596 -4.5357 H 0 0 0 0 0 0 3.6153 -4.4567 -2.0089 H 0 0 0 0 0 0 1 25 1 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 6 1 0 0 0 3 4 1 0 0 0 4 26 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 24 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 M END > ZINC01587354 > 9_R_24_11_2_10 > 11_R_19_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > 30.0181 > 0.000110087 > 1 > 9_R_24_11_2_10 > 11_R_19_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > 9_R_24_11_2_10 > 11_R_19_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > ZINC01587354-413 $$$$ ZINC01587354 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.0966 0.1900 -0.3590 C 0 0 0 0 0 0 1.1452 -0.6369 0.0822 C 0 0 0 0 0 0 2.2548 -0.1194 0.6346 N 0 0 0 0 0 0 2.3099 1.2018 0.7528 C 0 0 0 0 0 0 1.3769 2.0638 0.3757 N 0 0 0 0 0 0 -1.4554 1.9901 -0.9211 H 0 0 0 0 0 0 0.2715 1.5637 -0.1806 C 0 0 0 0 0 0 -0.6970 2.4292 -0.5788 O 0 0 0 0 0 0 1.1028 -2.1523 -0.0643 C 0 0 2 0 0 0 1.7117 -2.5705 0.7391 H 0 0 0 0 0 0 1.6828 -2.6393 -1.4075 C 0 0 1 0 0 0 2.6341 -2.1333 -1.5825 H 0 0 0 0 0 0 1.9149 -4.1571 -1.4695 C 0 0 1 0 0 0 1.2440 -4.6947 -0.7978 H 0 0 0 0 0 0 1.6018 -4.4965 -2.9184 C 0 0 1 0 0 0 1.2519 -5.5250 -3.0239 H 0 0 0 0 0 0 0.4940 -3.4850 -3.2494 C 0 0 1 0 0 0 -0.4430 -3.8673 -2.8389 H 0 0 0 0 0 0 0.8438 -2.3141 -2.5212 O 0 0 0 0 0 0 0.3154 -3.1355 -4.7334 C 0 0 0 0 0 0 -0.8847 -2.4088 -4.8817 O 0 0 0 0 0 0 2.7786 -4.3256 -3.7127 O 0 0 0 0 0 0 3.2577 -4.5133 -1.2325 O 0 0 0 0 0 0 -0.5536 -2.7910 0.1816 Cl 0 0 0 0 0 0 -0.7847 -0.2317 -0.8179 H 0 0 0 0 0 0 3.2025 1.6131 1.1997 H 0 0 0 0 0 0 1.1584 -2.5516 -5.1059 H 0 0 0 0 0 0 0.2461 -4.0415 -5.3363 H 0 0 0 0 0 0 -0.8252 -1.6496 -4.3175 H 0 0 0 0 0 0 2.5950 -4.5969 -4.6008 H 0 0 0 0 0 0 3.6541 -4.4334 -2.1000 H 0 0 0 0 0 0 1 25 1 0 0 0 1 7 2 0 0 0 1 2 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 26 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 24 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 M END > ZINC01587354 > 9_R_24_11_2_10 > 11_R_19_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > -73.1378 > 0.000122247 > 1 > 9_R_24_11_2_10 > 11_R_19_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > 9_R_24_11_2_10 > 11_R_19_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > ZINC01587354-414 $$$$ ZINC01589648 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 3.8846 -4.3317 0.7975 C 0 0 0 0 0 0 2.6201 -3.6034 1.0288 N 0 0 0 0 0 0 2.5234 -2.3085 0.6460 C 0 0 0 0 0 0 3.4988 -1.6536 0.2600 O 0 0 0 0 0 0 1.1290 -1.6424 0.6217 C 0 0 2 0 0 0 0.3036 -2.2696 1.7717 C 0 0 0 0 0 0 -0.5819 -1.5879 2.3012 O 0 0 0 0 0 0 0.5253 -3.5631 2.1026 N 0 0 0 0 0 0 1.6150 -4.2633 1.6728 C 0 0 0 0 0 0 1.7268 -5.4623 1.9395 O 0 0 0 0 0 0 -0.4213 -4.2538 3.0029 C 0 0 0 0 0 0 1.2740 -0.1697 0.7734 N 0 0 1 0 0 0 0.0907 0.5776 0.5631 N 0 0 0 0 0 0 -0.1084 1.3765 -0.5085 C 0 0 0 0 0 0 -1.4889 2.2340 -0.7596 S 0 0 0 0 0 0 0.9240 1.3814 -1.3661 N 0 0 0 0 0 0 0.4987 -1.8634 -0.6268 O 0 0 0 0 0 0 4.3972 -4.5065 1.7445 H 0 0 0 0 0 0 3.6982 -5.3034 0.3362 H 0 0 0 0 0 0 4.5845 -3.8169 0.1373 H 0 0 0 0 0 0 0.0642 -4.4909 3.9507 H 0 0 0 0 0 0 -1.3239 -3.6866 3.2355 H 0 0 0 0 0 0 -0.7594 -5.1928 2.5605 H 0 0 0 0 0 0 1.6661 0.0541 1.6868 H 0 0 0 0 0 0 -0.6467 0.5159 1.2616 H 0 0 0 0 0 0 1.7377 0.8185 -1.1603 H 0 0 0 0 0 0 0.8630 1.9523 -2.1958 H 0 0 0 0 0 0 -0.2458 -1.2795 -0.6698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 21 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC01589648 > -25.2946 > 0.000131125 > 1 > 5_ANS_3_6_12_17 > 12_S_13_5_24 > 5_ANS_3_6_12_17 > 12_S_13_5_24 > ZINC01589648-415 $$$$ ZINC01590997 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.6395 2.7025 -4.6622 C 0 0 0 0 0 0 -2.3306 2.2390 -3.4091 C 0 0 0 0 0 0 -1.1826 1.4624 -3.4885 N 0 0 0 0 0 0 -0.7855 1.4432 -4.8133 C 0 0 0 0 0 0 -1.6560 2.1952 -5.5550 C 0 0 0 0 0 0 -1.4068 2.3060 -7.0025 C 0 0 0 0 0 0 -2.1251 2.9580 -7.7580 O 0 0 0 0 0 0 -0.3305 1.6386 -7.4480 N 0 0 0 0 0 0 -0.1484 1.7046 -8.4322 H 0 0 0 0 0 0 0.4955 0.8915 -6.5991 C 0 0 0 0 0 0 0.3168 0.7659 -5.3168 N 0 0 0 0 0 0 1.5399 0.2856 -7.2570 N 0 0 0 0 0 0 -0.5285 0.7807 -2.3865 C 0 0 0 0 0 0 -0.7797 1.4870 -1.2130 O 0 0 0 0 0 0 -0.0394 1.0009 -0.1052 C 0 0 0 0 0 0 -0.4819 1.7631 1.1500 C 0 0 0 0 0 0 -1.6239 1.1460 1.7118 O 0 0 0 0 0 0 -3.4776 3.3349 -4.9156 H 0 0 0 0 0 0 -2.8172 2.3890 -2.4557 H 0 0 0 0 0 0 1.7346 0.3401 -8.2431 H 0 0 0 0 0 0 2.2035 -0.2818 -6.7511 H 0 0 0 0 0 0 0.5416 0.7438 -2.5978 H 0 0 0 0 0 0 -0.9252 -0.2335 -2.3251 H 0 0 0 0 0 0 -0.1646 -0.0756 0.0262 H 0 0 0 0 0 0 1.0204 1.1860 -0.2874 H 0 0 0 0 0 0 0.3130 1.7454 1.8965 H 0 0 0 0 0 0 -0.6825 2.8096 0.9155 H 0 0 0 0 0 0 -2.0289 1.7483 2.3168 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 20 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC01590997 > -28.3768 > 0.000122536 > 1 > ZINC01590997-416 $$$$ ZINC01590997 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -3.0677 0.9947 -5.4611 C 0 0 0 0 0 0 -3.0222 0.0524 -4.4617 C 0 0 0 0 0 0 -1.8416 0.2038 -3.7437 N 0 0 0 0 0 0 -1.1773 1.2671 -4.3315 C 0 0 0 0 0 0 -1.8798 1.7728 -5.3776 C 0 0 0 0 0 0 -1.3084 2.9269 -6.1356 C 0 0 0 0 0 0 -1.9253 3.3719 -7.1016 O 0 0 0 0 0 0 -0.0863 3.4665 -5.6970 N 0 0 0 0 0 0 0.4797 1.4774 -3.1427 H 0 0 0 0 0 0 0.5072 2.9354 -4.6746 C 0 0 0 0 0 0 0.0283 1.8432 -3.9808 N 0 0 0 0 0 0 1.6816 3.4520 -4.1990 N 0 0 0 0 0 0 -1.4358 -0.6471 -2.6292 C 0 0 0 0 0 0 -0.3135 -0.1343 -1.9786 O 0 0 0 0 0 0 -0.5806 0.8829 -1.0220 C 0 0 0 0 0 0 0.7696 1.2968 -0.4256 C 0 0 0 0 0 0 1.5339 2.0071 -1.3864 O 0 0 0 0 0 0 -3.8604 1.1220 -6.1842 H 0 0 0 0 0 0 -3.7294 -0.7229 -4.2044 H 0 0 0 0 0 0 2.0986 4.2667 -4.6219 H 0 0 0 0 0 0 2.1040 3.1693 -3.3281 H 0 0 0 0 0 0 -1.1679 -1.6182 -3.0471 H 0 0 0 0 0 0 -2.2773 -0.7821 -1.9475 H 0 0 0 0 0 0 -1.0993 1.7380 -1.4585 H 0 0 0 0 0 0 -1.2205 0.4823 -0.2343 H 0 0 0 0 0 0 0.6098 1.9413 0.4401 H 0 0 0 0 0 0 1.3205 0.4210 -0.0787 H 0 0 0 0 0 0 2.3697 2.2092 -0.9872 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 20 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC01590997 > -50.8629 > 0.000102578 > 1 > ZINC01590997-417 $$$$ ZINC01590997 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.6928 2.5598 -4.6356 C 0 0 0 0 0 0 -2.3080 2.0988 -3.4007 C 0 0 0 0 0 0 -1.1114 1.3951 -3.5026 N 0 0 0 0 0 0 -0.7068 1.3866 -4.8293 C 0 0 0 0 0 0 -1.6846 2.1153 -5.5554 C 0 0 0 0 0 0 -1.4319 2.2126 -6.9376 C 0 0 0 0 0 0 -2.2938 2.8832 -7.7511 O 0 0 0 0 0 0 -0.3326 1.6345 -7.4539 N 0 0 0 0 0 0 -3.0057 3.2472 -7.2526 H 0 0 0 0 0 0 0.4881 0.9889 -6.6414 C 0 0 0 0 0 0 0.4068 0.7909 -5.3372 N 0 0 0 0 0 0 1.5751 0.4403 -7.2368 N 0 0 0 0 0 0 -0.4068 0.7559 -2.4069 C 0 0 0 0 0 0 -0.7800 1.3761 -1.2171 O 0 0 0 0 0 0 -0.2287 0.7505 -0.0687 C 0 0 0 0 0 0 -0.7471 1.4760 1.1792 C 0 0 0 0 0 0 -2.0330 0.9929 1.5170 O 0 0 0 0 0 0 -3.5756 3.1378 -4.8652 H 0 0 0 0 0 0 -2.7852 2.2116 -2.4347 H 0 0 0 0 0 0 1.5616 0.3858 -8.2422 H 0 0 0 0 0 0 2.0916 -0.2476 -6.7158 H 0 0 0 0 0 0 0.6676 0.8559 -2.5771 H 0 0 0 0 0 0 -0.6769 -0.3016 -2.4079 H 0 0 0 0 0 0 -0.4719 -0.3131 -0.0300 H 0 0 0 0 0 0 0.8583 0.8350 -0.1127 H 0 0 0 0 0 0 -0.0813 1.2848 2.0218 H 0 0 0 0 0 0 -0.7677 2.5551 1.0206 H 0 0 0 0 0 0 -2.3863 1.5251 2.2135 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 20 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC01590997 > -100.047 > 6.78851e-05 > 1 > ZINC01590997-418 $$$$ ZINC01602397 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 4.3046 3.2669 -1.5291 C 0 0 0 0 0 0 3.2687 2.6406 -0.5885 C 0 0 0 0 0 0 1.8706 2.5484 -1.2342 C 0 0 0 0 0 0 0.7667 1.9395 -0.3291 C 0 0 1 0 0 0 -0.4531 1.5227 -1.1466 C 0 0 0 0 0 0 -1.1527 2.2830 -1.8114 O 0 0 0 0 0 0 -0.6169 0.2130 -1.0198 N 0 0 0 0 0 0 0.3083 -0.3404 -0.2425 C 0 0 0 0 0 0 0.3869 -1.5255 0.0508 O 0 0 0 0 0 0 1.1391 0.6198 0.1669 N 0 0 0 0 0 0 0.3466 2.8932 0.7717 C 0 0 0 0 0 0 0.8760 2.8660 1.9440 N 0 0 0 0 0 0 0.4191 3.7851 2.8380 N 0 0 0 0 0 0 0.8501 3.9139 4.1136 C 0 0 0 0 0 0 0.2796 5.0510 5.1594 S 0 0 0 0 0 0 1.7934 3.0205 4.4502 N 0 0 0 0 0 0 5.2829 3.3205 -1.0502 H 0 0 0 0 0 0 4.4162 2.6820 -2.4428 H 0 0 0 0 0 0 4.0209 4.2810 -1.8130 H 0 0 0 0 0 0 3.2225 3.2320 0.3268 H 0 0 0 0 0 0 3.6137 1.6481 -0.2972 H 0 0 0 0 0 0 1.9541 1.9598 -2.1501 H 0 0 0 0 0 0 1.5590 3.5424 -1.5617 H 0 0 0 0 0 0 -1.3559 -0.3072 -1.4613 H 0 0 0 0 0 0 1.9036 0.4594 0.8021 H 0 0 0 0 0 0 -0.4292 3.6230 0.5278 H 0 0 0 0 0 0 -0.2961 4.4260 2.5166 H 0 0 0 0 0 0 2.0872 2.3535 3.7545 H 0 0 0 0 0 0 2.1706 3.0411 5.3851 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 M END > ZINC01602397 > 4_R_10_5_11_3 > -47.7048 > 9.38225e-05 > 1 > 4_R_10_5_11_3 > 4_R_10_5_11_3 > ZINC01602397-419 $$$$ ZINC01603097 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -4.4037 1.8107 -4.7511 C 0 0 0 0 0 0 -3.8563 2.1973 -3.5076 C 0 0 0 0 0 0 -3.1922 1.2534 -2.6979 C 0 0 0 0 0 0 -3.0920 -0.0883 -3.1702 C 0 0 0 0 0 0 -3.6359 -0.4842 -4.4044 C 0 0 0 0 0 0 -4.2944 0.4763 -5.1966 C 0 0 0 0 0 0 -4.9686 0.0177 -6.7147 Cl 0 0 0 0 0 0 -2.4023 -0.7381 -2.1625 N 0 0 0 0 0 0 -2.1639 -1.7116 -2.0591 H 0 0 0 0 0 0 -2.1323 0.1721 -1.2065 C 0 0 0 0 0 0 -2.5947 1.3969 -1.4598 N 0 0 0 0 0 0 -1.3915 -0.2316 0.0427 C 0 0 2 0 0 0 -1.8602 0.2550 0.8999 H 0 0 0 0 0 0 0.1329 0.0853 0.0046 C 0 0 2 0 0 0 0.5580 -0.2679 -0.9363 H 0 0 0 0 0 0 0.8376 -0.5913 1.1862 C 0 0 1 0 0 0 0.5049 -0.1416 2.1253 H 0 0 0 0 0 0 0.5267 -2.0863 1.2125 C 0 0 2 0 0 0 0.9053 -2.5701 0.3096 H 0 0 0 0 0 0 -0.9983 -2.2587 1.2907 C 0 0 0 0 0 0 -1.5849 -1.6544 0.1445 O 0 0 0 0 0 0 1.1754 -2.6422 2.3419 O 0 0 0 0 0 0 2.2378 -0.4297 1.0773 O 0 0 0 0 0 0 0.4588 1.4473 0.1905 O 0 0 0 0 0 0 -4.9112 2.5383 -5.3684 H 0 0 0 0 0 0 -3.9370 3.2151 -3.1600 H 0 0 0 0 0 0 -3.5556 -1.5023 -4.7497 H 0 0 0 0 0 0 -1.4062 -1.8142 2.2006 H 0 0 0 0 0 0 -1.2627 -3.3164 1.3031 H 0 0 0 0 0 0 1.0116 -3.5745 2.3602 H 0 0 0 0 0 0 2.5999 -1.0294 1.7210 H 0 0 0 0 0 0 1.3878 1.4487 0.3952 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 M END > ZINC01603097 > 12_R_21_14_10_13 > 14_R_24_16_12_15 > 16_R_23_14_18_17 > 18_S_22_16_20_19 > 20.0485 > 0.000153212 > 1 > 12_R_21_14_10_13 > 14_R_24_16_12_15 > 16_R_23_14_18_17 > 18_S_22_16_20_19 > 12_R_21_14_10_13 > 14_R_24_16_12_15 > 16_R_23_14_18_17 > 18_S_22_16_20_19 > ZINC01603097-420 $$$$ ZINC01603097 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -4.3448 1.8726 -4.7488 C 0 0 0 0 0 0 -3.8485 2.2397 -3.4812 C 0 0 0 0 0 0 -3.1886 1.2692 -2.7077 C 0 0 0 0 0 0 -3.0033 -0.0673 -3.1696 C 0 0 0 0 0 0 -3.5082 -0.4084 -4.4402 C 0 0 0 0 0 0 -4.1753 0.5547 -5.2240 C 0 0 0 0 0 0 -4.7872 0.1206 -6.7759 Cl 0 0 0 0 0 0 -2.3175 -0.8295 -2.2399 N 0 0 0 0 0 0 -2.4430 2.0473 -0.8328 H 0 0 0 0 0 0 -2.1149 0.0345 -1.2403 C 0 0 0 0 0 0 -2.5915 1.2737 -1.4620 N 0 0 0 0 0 0 -1.3821 -0.2926 0.0342 C 0 0 2 0 0 0 -1.8271 0.2702 0.8567 H 0 0 0 0 0 0 0.1353 0.0113 -0.0641 C 0 0 2 0 0 0 0.5338 -0.3966 -0.9952 H 0 0 0 0 0 0 0.8728 -0.5950 1.1320 C 0 0 1 0 0 0 0.5659 -0.0965 2.0547 H 0 0 0 0 0 0 0.5580 -2.0847 1.2436 C 0 0 2 0 0 0 0.8832 -2.6142 0.3454 H 0 0 0 0 0 0 -0.9624 -2.2355 1.4128 C 0 0 0 0 0 0 -1.6107 -1.6882 0.2727 O 0 0 0 0 0 0 1.2635 -2.5894 2.3633 O 0 0 0 0 0 0 2.2677 -0.4333 0.9765 O 0 0 0 0 0 0 0.4302 1.3929 0.0314 O 0 0 0 0 0 0 -4.8576 2.5979 -5.3654 H 0 0 0 0 0 0 -3.9753 3.2471 -3.1160 H 0 0 0 0 0 0 -3.3777 -1.4135 -4.8060 H 0 0 0 0 0 0 -1.3156 -1.7377 2.3175 H 0 0 0 0 0 0 -1.2355 -3.2877 1.4968 H 0 0 0 0 0 0 1.0978 -3.5197 2.4267 H 0 0 0 0 0 0 2.6478 -1.0387 1.6049 H 0 0 0 0 0 0 1.3683 1.4190 0.1957 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 M END > ZINC01603097 > 12_R_21_14_10_13 > 14_R_24_16_12_15 > 16_R_23_14_18_17 > 18_S_22_16_20_19 > 17.3984 > 0.000192011 > 1 > 12_R_21_14_10_13 > 14_R_24_16_12_15 > 16_R_23_14_18_17 > 18_S_22_16_20_19 > 12_R_21_14_10_13 > 14_R_24_16_12_15 > 16_R_23_14_18_17 > 18_S_22_16_20_19 > ZINC01603097-421 $$$$ ZINC01604409 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.2694 1.7710 0.6614 C 0 0 0 0 0 0 0.0747 1.1856 0.7007 N 0 0 0 0 0 0 0.0099 -0.0874 0.2455 C 0 0 0 0 0 0 1.1400 -0.7722 -0.2662 C 0 0 0 0 0 0 2.3285 -0.0215 -0.2547 C 0 0 0 0 0 0 2.4037 1.2329 0.2135 N 0 0 0 0 0 0 3.4620 -0.5582 -0.7146 N 0 0 0 0 0 0 1.0761 -2.0434 -0.7213 N 0 0 0 0 0 0 -0.1130 -2.6368 -0.6901 C 0 0 0 0 0 0 -1.2449 -2.0952 -0.2362 N 0 0 0 0 0 0 -1.1764 -0.8411 0.2338 C 0 0 0 0 0 0 -2.3110 -0.3042 0.6973 N 0 0 0 0 0 0 -0.1766 -3.9393 -1.1652 N 0 0 0 0 0 0 1.0034 -4.7402 -1.4952 C 0 0 0 0 0 0 1.3218 -5.6990 -0.3332 C 0 0 0 0 0 0 0.1937 -6.5359 -0.0828 O 0 0 0 0 0 0 -0.9785 -5.7886 0.2394 C 0 0 0 0 0 0 -1.3129 -4.8286 -0.9175 C 0 0 0 0 0 0 1.3263 2.7844 1.0313 H 0 0 0 0 0 0 3.4147 -1.5517 -0.8985 H 0 0 0 0 0 0 4.3447 -0.1639 -0.4374 H 0 0 0 0 0 0 -2.2544 0.6920 0.8670 H 0 0 0 0 0 0 -3.1897 -0.6791 0.3830 H 0 0 0 0 0 0 0.8013 -5.3124 -2.4010 H 0 0 0 0 0 0 1.8723 -4.1229 -1.7231 H 0 0 0 0 0 0 1.5862 -5.1436 0.5682 H 0 0 0 0 0 0 2.1779 -6.3252 -0.5850 H 0 0 0 0 0 0 -0.8302 -5.2386 1.1703 H 0 0 0 0 0 0 -1.8046 -6.4802 0.4058 H 0 0 0 0 0 0 -2.2287 -4.2807 -0.6953 H 0 0 0 0 0 0 -1.5210 -5.3993 -1.8230 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 20 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC01604409 > -131.792 > 7.00539e-05 > 1 > ZINC01604409-422 $$$$ ZINC01606923 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -0.9150 1.2114 1.1072 C 0 0 0 0 0 0 0.3816 1.7024 0.4373 C 0 0 0 0 0 0 0.0837 2.2149 -0.8608 O 0 0 0 0 0 0 -0.8550 3.2890 -0.8219 C 0 0 0 0 0 0 -2.1601 2.8084 -0.1610 C 0 0 0 0 0 0 -1.8760 2.3121 1.1859 N 0 0 0 0 0 0 -2.0679 3.0755 2.3315 C 0 0 0 0 0 0 -2.7730 4.2095 2.1955 N 0 0 0 0 0 0 -2.9662 4.9595 3.2869 C 0 0 0 0 0 0 -2.4388 4.5490 4.5033 C 0 0 0 0 0 0 -1.7299 3.3750 4.5420 C 0 0 0 0 0 0 -1.5250 2.6111 3.4625 N 0 0 0 0 0 0 -1.3337 3.2404 5.8757 N 0 0 0 0 0 0 -0.7900 2.4700 6.2293 H 0 0 0 0 0 0 -1.7681 4.2797 6.6320 C 0 0 0 0 0 0 -1.5162 4.5154 8.2484 S 0 0 0 0 0 0 -2.4518 5.0896 5.7891 N 0 0 0 0 0 0 -2.8833 5.9616 6.0563 H 0 0 0 0 0 0 -3.6664 6.0875 3.1597 N 0 0 0 0 0 0 -1.3502 0.4014 0.5213 H 0 0 0 0 0 0 -0.6944 0.7847 2.0857 H 0 0 0 0 0 0 1.0900 0.8797 0.3390 H 0 0 0 0 0 0 0.8659 2.4703 1.0429 H 0 0 0 0 0 0 -0.4340 4.1375 -0.2800 H 0 0 0 0 0 0 -1.0501 3.6258 -1.8402 H 0 0 0 0 0 0 -2.8976 3.6110 -0.1585 H 0 0 0 0 0 0 -2.5990 2.0034 -0.7510 H 0 0 0 0 0 0 -3.9896 6.5931 3.9672 H 0 0 0 0 0 0 -4.1289 6.2706 2.2830 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC01606923 > -118.526 > 0.000108622 > 1 > ZINC01606923-423 $$$$ ZINC01607206 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.7835 5.6317 0.9492 C 0 0 0 0 0 0 4.7115 4.8627 0.1953 O 0 0 0 0 0 0 4.2023 3.6840 -0.3722 C 0 0 1 0 0 0 3.2470 3.8571 -0.8624 H 0 0 0 0 0 0 5.2294 3.1107 -1.3692 C 0 0 2 0 0 0 6.4549 2.5606 -0.6141 C 0 0 0 0 0 0 7.5690 2.5090 -1.1379 O 0 0 0 0 0 0 6.2660 2.0827 0.6247 N 0 0 0 0 0 0 5.1057 2.0285 1.2988 C 0 0 0 0 0 0 5.0275 1.4122 2.3567 O 0 0 0 0 0 0 3.9737 2.6713 0.7364 N 0 0 0 0 0 0 2.6378 2.5154 1.4387 C 0 0 2 0 0 0 2.8236 2.8392 2.4656 H 0 0 0 0 0 0 2.0841 1.0921 1.3309 C 0 0 0 0 0 0 1.3761 1.1249 -0.0077 C 0 0 2 0 0 0 2.0976 0.9217 -0.7997 H 0 0 0 0 0 0 0.8992 2.5894 -0.1339 C 0 0 2 0 0 0 1.0930 2.9433 -1.1475 H 0 0 0 0 0 0 1.6873 3.3214 0.8150 O 0 0 0 0 0 0 -0.5784 2.8406 0.2251 C 0 0 0 0 0 0 -0.9551 4.1477 -0.1730 O 0 0 0 0 0 0 0.3548 0.1449 -0.0578 O 0 0 0 0 0 0 5.5820 4.0599 -2.2390 F 0 0 0 0 0 0 4.4568 1.7777 -2.2750 Cl 0 0 0 0 0 0 3.4874 5.1278 1.8686 H 0 0 0 0 0 0 4.2453 6.5775 1.2323 H 0 0 0 0 0 0 2.8881 5.8600 0.3691 H 0 0 0 0 0 0 7.0697 1.6741 1.0695 H 0 0 0 0 0 0 1.3681 0.9547 2.1428 H 0 0 0 0 0 0 2.8509 0.3222 1.4133 H 0 0 0 0 0 0 -1.2250 2.1402 -0.3048 H 0 0 0 0 0 0 -0.7504 2.6959 1.2922 H 0 0 0 0 0 0 -1.8495 4.2981 0.0926 H 0 0 0 0 0 0 0.7507 -0.7145 -0.0534 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 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 28 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 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 > ZINC01607206 > 3_S_2_11_5_4 > 5_S_24_23_6_3 > 12_S_19_11_14_13 > 15_R_22_17_14_16 > 17_R_19_15_20_18 > 28.6822 > 0.000149497 > 1 > 3_S_2_11_5_4 > 5_S_24_23_6_3 > 12_S_19_11_14_13 > 15_R_22_17_14_16 > 17_R_19_15_20_18 > 3_S_2_11_5_4 > 5_S_24_23_6_3 > 12_S_19_11_14_13 > 15_R_22_17_14_16 > 17_R_19_15_20_18 > ZINC01607206-424 $$$$ 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 > ZINC01609079-425 $$$$ ZINC01609313 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.9140 -0.5568 2.3754 C 0 0 0 0 0 0 -2.1052 -1.0888 1.5567 C 0 0 1 0 0 0 -2.1351 -2.6334 1.5599 C 0 0 0 0 0 0 -3.4927 -2.9722 2.0972 C 0 0 0 0 0 0 -4.0688 -4.1833 2.1766 C 0 0 0 0 0 0 -4.1237 -1.7385 2.5465 C 0 0 0 0 0 0 -5.2078 -1.6366 3.1153 O 0 0 0 0 0 0 -3.2911 -0.7302 2.2628 O 0 0 0 0 0 0 -2.1716 -0.5461 0.0995 C 0 0 0 0 0 0 -2.3194 0.9243 0.0086 N 0 0 0 0 0 0 -3.5833 1.4474 0.0114 C 0 0 0 0 0 0 -4.6338 0.8020 0.0009 O 0 0 0 0 0 0 -3.5985 2.9005 0.0245 C 0 0 0 0 0 0 -2.4810 3.6643 -0.0194 C 0 0 0 0 0 0 -2.8011 5.0189 0.0037 N 0 0 0 0 0 0 -4.1382 4.9982 0.0670 C 0 0 0 0 0 0 -4.6706 3.7629 0.0799 N 0 0 0 0 0 0 -5.6427 3.4966 0.1293 H 0 0 0 0 0 0 -1.2113 3.0837 -0.0898 N 0 0 0 0 0 0 -1.1638 1.7803 -0.0862 C 0 0 0 0 0 0 0.0568 1.1432 -0.1870 N 0 0 0 0 0 0 -0.9590 0.5258 2.4947 H 0 0 0 0 0 0 -0.9100 -0.9791 3.3811 H 0 0 0 0 0 0 0.0385 -0.8093 1.9106 H 0 0 0 0 0 0 -1.9942 -3.0665 0.5690 H 0 0 0 0 0 0 -1.3807 -3.0589 2.2228 H 0 0 0 0 0 0 -3.5618 -5.0718 1.8327 H 0 0 0 0 0 0 -5.0617 -4.2981 2.5900 H 0 0 0 0 0 0 -3.0120 -1.0215 -0.4110 H 0 0 0 0 0 0 -1.3144 -0.9002 -0.4711 H 0 0 0 0 0 0 -4.7352 5.8982 0.1040 H 0 0 0 0 0 0 0.1983 0.1498 -0.2347 H 0 0 0 0 0 0 0.9065 1.6815 -0.2708 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC01609313 > 2_S_8_9_3_1 > -29.371 > 0.000114067 > 1 > 2_S_8_9_3_1 > 2_S_8_9_3_1 > ZINC01609313-426 $$$$ ZINC01609415 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 3.0898 -0.0542 2.6026 C 0 0 0 0 0 0 2.0068 0.7444 2.1508 C 0 0 0 0 0 0 0.7603 0.6945 2.8576 C 0 0 0 0 0 0 0.6181 -0.1338 3.9988 C 0 0 0 0 0 0 1.7108 -0.9140 4.3998 C 0 0 0 0 0 0 2.9070 -0.8764 3.7223 C 0 0 0 0 0 0 3.7938 -1.7130 4.3168 O 0 0 0 0 0 0 3.1135 -2.2836 5.4052 C 0 0 0 0 0 0 1.8037 -1.7764 5.4433 O 0 0 0 0 0 0 -0.3725 1.4716 2.5168 N 0 0 0 0 0 0 -0.8558 1.7018 1.2930 C 0 0 0 0 0 0 -1.9526 2.2374 1.1709 O 0 0 0 0 0 0 -0.0522 1.2398 0.0622 C 0 0 1 0 0 0 0.0181 0.1516 0.0929 H 0 0 0 0 0 0 -0.6687 1.6660 -1.3047 C 0 0 0 0 0 0 0.4556 2.4259 -1.9438 C 0 0 0 0 0 0 1.5250 2.4768 -1.1533 C 0 0 0 0 0 0 1.3116 1.7955 0.0404 N 0 0 0 0 0 0 2.2695 1.6668 0.9865 C 0 0 0 0 0 0 3.3799 2.1936 0.8863 O 0 0 0 0 0 0 0.2732 3.0034 -3.1849 N 0 0 0 0 0 0 1.2659 3.8857 -3.6365 O 0 0 0 0 0 0 4.0488 -0.0254 2.1044 H 0 0 0 0 0 0 -0.3065 -0.1824 4.5554 H 0 0 0 0 0 0 3.6310 -2.0323 6.3320 H 0 0 0 0 0 0 3.0845 -3.3680 5.2916 H 0 0 0 0 0 0 -0.9990 1.7324 3.2639 H 0 0 0 0 0 0 -0.9333 0.7970 -1.9074 H 0 0 0 0 0 0 -1.5468 2.3082 -1.2272 H 0 0 0 0 0 0 2.4732 2.9707 -1.3210 H 0 0 0 0 0 0 -0.6193 3.0938 -3.6583 H 0 0 0 0 0 0 1.8985 3.3571 -4.1029 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC01609415 > 13_R_18_11_15_14 > 44.8254 > 0.000109191 > 1 > 13_R_18_11_15_14 > 13_R_18_11_15_14 > ZINC01609415-427 $$$$ ZINC01610486 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -3.6211 4.6406 3.2277 C 0 0 0 0 0 0 -2.8432 3.7966 2.3913 O 0 0 0 0 0 0 -3.2083 2.4686 2.2766 C 0 0 0 0 0 0 -4.3275 1.8928 2.9291 C 0 0 0 0 0 0 -4.6384 0.5254 2.7674 C 0 0 0 0 0 0 -3.8231 -0.2708 1.9349 C 0 0 0 0 0 0 -2.7121 0.2905 1.2822 C 0 0 0 0 0 0 -2.3998 1.6549 1.4546 C 0 0 0 0 0 0 -1.3510 2.2369 0.8492 N 0 0 0 0 0 0 0.1094 1.5476 0.2691 S 0 0 0 0 0 0 0.3550 0.3362 1.0613 O 0 0 0 0 0 0 1.0725 2.6539 0.2368 O 0 0 0 0 0 0 -0.3107 1.0798 -1.4364 C 0 0 0 0 0 0 -5.7081 0.0262 3.4180 N 0 0 0 0 0 0 -6.3260 -1.5789 3.5016 S 0 0 0 0 0 0 -7.5293 -1.4761 4.3344 O 0 0 0 0 0 0 -6.3861 -2.0810 2.1237 O 0 0 0 0 0 0 -5.0438 -2.4791 4.4260 C 0 0 0 0 0 0 -4.6509 4.7124 2.8752 H 0 0 0 0 0 0 -3.6148 4.2935 4.2618 H 0 0 0 0 0 0 -3.1993 5.6456 3.2161 H 0 0 0 0 0 0 -4.9587 2.4926 3.5655 H 0 0 0 0 0 0 -4.0358 -1.3165 1.7727 H 0 0 0 0 0 0 -2.1035 -0.3437 0.6562 H 0 0 0 0 0 0 -1.2447 3.2011 1.1334 H 0 0 0 0 0 0 -1.1172 0.3517 -1.4250 H 0 0 0 0 0 0 -0.6090 1.9708 -1.9840 H 0 0 0 0 0 0 0.5745 0.6444 -1.8956 H 0 0 0 0 0 0 -6.3307 0.6958 3.8419 H 0 0 0 0 0 0 -4.9185 -2.0179 5.4027 H 0 0 0 0 0 0 -5.3747 -3.5088 4.5466 H 0 0 0 0 0 0 -4.1085 -2.4584 3.8728 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC01610486 > -112.253 > 8.74768e-05 > 1 > ZINC01610486-428 $$$$ ZINC01610566 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.8751 3.5771 3.0335 C 0 0 0 0 0 0 -1.0458 3.5402 1.7407 C 0 0 1 0 0 0 -1.2339 4.4378 1.1510 H 0 0 0 0 0 0 0.4686 3.4559 2.0228 C 0 0 0 0 0 0 1.0164 4.3234 2.7001 O 0 0 0 0 0 0 1.1064 2.3583 1.4630 N 0 0 0 0 0 0 0.2592 1.6401 0.8150 C 0 0 0 0 0 0 -1.4543 2.1101 0.7419 S 0 0 0 0 0 0 0.5213 0.4669 0.1265 N 0 0 0 0 0 0 1.6233 -0.2917 -0.0402 C 0 0 0 0 0 0 2.9186 0.2759 -0.0986 C 0 0 0 0 0 0 4.0495 -0.5441 -0.2849 C 0 0 0 0 0 0 3.8845 -1.9353 -0.4178 C 0 0 0 0 0 0 2.6018 -2.5109 -0.3711 C 0 0 0 0 0 0 1.4724 -1.6893 -0.1827 C 0 0 0 0 0 0 5.3046 -2.9957 -0.6731 S 0 0 0 0 0 0 6.5128 -2.1643 -0.7461 O 0 0 0 0 0 0 5.2219 -4.1528 0.2268 O 0 0 0 0 0 0 5.0472 -3.5847 -2.2454 N 0 0 0 0 0 0 -1.6415 4.4629 3.6252 H 0 0 0 0 0 0 -2.9423 3.5997 2.8131 H 0 0 0 0 0 0 -1.6802 2.7020 3.6546 H 0 0 0 0 0 0 -0.2973 -0.0021 -0.2284 H 0 0 0 0 0 0 3.0576 1.3432 0.0013 H 0 0 0 0 0 0 5.0386 -0.1113 -0.3229 H 0 0 0 0 0 0 2.4996 -3.5815 -0.4761 H 0 0 0 0 0 0 0.4955 -2.1489 -0.1401 H 0 0 0 0 0 0 5.2705 -2.8446 -2.9067 H 0 0 0 0 0 0 5.6621 -4.3834 -2.3842 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC01610566 > 2_S_8_4_1_3 > -26.0113 > 0.000105974 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC01610566-429 $$$$ ZINC01612354 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.8079 0.7338 2.0730 C 0 0 0 0 0 0 2.0556 0.5878 1.6175 N 0 0 0 0 0 0 2.2618 -0.0182 0.4316 C 0 0 0 0 0 0 1.1485 -0.4908 -0.3023 C 0 0 0 0 0 0 -0.1201 -0.2783 0.3044 C 0 0 0 0 0 0 -0.3362 0.3424 1.5023 N 0 0 0 0 0 0 -1.0440 -0.8351 -0.5756 N 0 0 0 0 0 0 -0.2822 -1.2723 -1.6436 C 0 0 0 0 0 0 1.0092 -1.1270 -1.5252 N 0 0 0 0 0 0 -2.5091 -0.8648 -0.5101 C 0 0 1 0 0 0 -2.8836 0.0011 -1.0606 H 0 0 0 0 0 0 -3.1173 -2.1350 -1.1261 C 0 0 0 0 0 0 -4.5413 -2.2609 -0.5512 C 0 0 2 0 0 0 -5.2438 -1.8557 -1.2823 H 0 0 0 0 0 0 -4.5553 -1.3716 0.7101 C 0 0 1 0 0 0 -4.9251 -1.8797 1.6024 H 0 0 0 0 0 0 -3.1165 -0.8650 0.9025 C 0 0 2 0 0 0 -2.5715 -1.5620 1.5427 H 0 0 0 0 0 0 -3.1145 0.4290 1.4860 O 0 0 0 0 0 0 -5.3264 -0.2148 0.4814 O 0 0 0 0 0 0 -4.9299 -3.7266 -0.2828 C 0 0 0 0 0 0 -6.6295 -3.8572 0.2367 Cl 0 0 0 0 0 0 3.5193 -0.1401 0.0004 N 0 0 0 0 0 0 0.7174 1.2334 3.0289 H 0 0 0 0 0 0 -0.7136 -1.7161 -2.5304 H 0 0 0 0 0 0 -3.1317 -2.1019 -2.2159 H 0 0 0 0 0 0 -2.5222 -3.0011 -0.8314 H 0 0 0 0 0 0 -2.1921 0.6535 1.6142 H 0 0 0 0 0 0 -4.8043 0.4637 0.9133 H 0 0 0 0 0 0 -4.8245 -4.3306 -1.1844 H 0 0 0 0 0 0 -4.3112 -4.1739 0.4956 H 0 0 0 0 0 0 3.6809 -0.5833 -0.8920 H 0 0 0 0 0 0 4.2744 0.2223 0.5594 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 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 23 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC01612354 > 10_S_7_17_12_11 > 13_R_21_15_12_14 > 15_S_20_17_13_16 > 17_R_19_15_10_18 > -0.504138 > 0.00018126 > 1 > 10_S_7_17_12_11 > 13_R_21_15_12_14 > 15_S_20_17_13_16 > 17_R_19_15_10_18 > 10_S_7_17_12_11 > 13_R_21_15_12_14 > 15_S_20_17_13_16 > 17_R_19_15_10_18 > ZINC01612354-430 $$$$ ZINC01612912 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.7595 1.9646 -1.4290 C 0 0 0 0 0 0 1.4059 1.6186 0.0274 C 0 0 0 0 0 0 -0.0748 1.2000 0.0193 C 0 0 2 0 0 0 -0.1163 0.1112 -0.0382 H 0 0 0 0 0 0 -0.6419 1.7588 -1.2913 C 0 0 0 0 0 0 0.5225 1.6198 -2.2733 C 0 0 1 0 0 0 0.5890 0.5695 -2.5643 H 0 0 0 0 0 0 0.3675 2.4771 -3.5387 C 0 0 0 0 0 0 1.4484 2.2219 -4.4108 O 0 0 0 0 0 0 -0.8111 1.6132 1.2076 N 0 0 0 0 0 0 -1.4013 0.8270 2.1781 C 0 0 0 0 0 0 -1.9300 1.7302 3.0413 C 0 0 0 0 0 0 -2.6521 1.2017 4.2271 C 0 0 0 0 0 0 -3.1840 1.8954 5.0927 O 0 0 0 0 0 0 -2.6710 -0.1504 4.2676 N 0 0 0 0 0 0 -3.1493 -0.5467 5.0550 H 0 0 0 0 0 0 -2.0719 -0.9772 3.2902 C 0 0 0 0 0 0 -1.4326 -0.5512 2.2364 N 0 0 0 0 0 0 -2.2257 -2.3163 3.5529 N 0 0 0 0 0 0 -1.6639 3.0216 2.6028 N 0 0 0 0 0 0 -0.9841 2.9365 1.4964 N 0 0 0 0 0 0 1.9838 3.0295 -1.5043 H 0 0 0 0 0 0 2.6420 1.4280 -1.7798 H 0 0 0 0 0 0 1.5804 2.4870 0.6642 H 0 0 0 0 0 0 2.0302 0.8115 0.4121 H 0 0 0 0 0 0 -1.5323 1.2202 -1.6175 H 0 0 0 0 0 0 -0.9107 2.8105 -1.1833 H 0 0 0 0 0 0 -0.5665 2.2359 -4.0485 H 0 0 0 0 0 0 0.3371 3.5392 -3.2903 H 0 0 0 0 0 0 1.3595 2.7663 -5.1790 H 0 0 0 0 0 0 -2.7005 -2.7217 4.3428 H 0 0 0 0 0 0 -1.8383 -3.0068 2.9265 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 10 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 M END > ZINC01612912 > 3_R_10_5_2_4 > 6_S_8_5_1_7 > 9.12752 > 9.40232e-05 > 1 > 3_R_10_5_2_4 > 6_S_8_5_1_7 > 3_R_10_5_2_4 > 6_S_8_5_1_7 > ZINC01612912-431 $$$$ ZINC01612912 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.7479 1.8122 -1.4369 C 0 0 0 0 0 0 1.3103 1.5570 0.0154 C 0 0 0 0 0 0 -0.1878 1.2243 -0.0493 C 0 0 2 0 0 0 -0.2938 0.1447 -0.1617 H 0 0 0 0 0 0 -0.6723 1.8779 -1.3494 C 0 0 0 0 0 0 0.4936 1.6491 -2.3134 C 0 0 1 0 0 0 0.4460 0.6111 -2.6490 H 0 0 0 0 0 0 0.4675 2.5651 -3.5467 C 0 0 0 0 0 0 1.5283 2.2067 -4.4061 O 0 0 0 0 0 0 -0.9247 1.6260 1.1417 N 0 0 0 0 0 0 -1.4390 0.8535 2.1594 C 0 0 0 0 0 0 -1.9971 1.7160 3.0293 C 0 0 0 0 0 0 -2.6530 1.1511 4.2589 C 0 0 0 0 0 0 -3.1828 1.8903 5.0863 O 0 0 0 0 0 0 -2.6223 -0.2558 4.3999 N 0 0 0 0 0 0 -0.9927 -1.1057 1.6617 H 0 0 0 0 0 0 -2.0499 -0.9961 3.4967 C 0 0 0 0 0 0 -1.4357 -0.5157 2.3465 N 0 0 0 0 0 0 -2.0266 -2.3568 3.6479 N 0 0 0 0 0 0 -1.8140 3.0108 2.5467 N 0 0 0 0 0 0 -1.1601 2.9424 1.4196 N 0 0 0 0 0 0 2.1516 2.8220 -1.5255 H 0 0 0 0 0 0 2.5364 1.1288 -1.7552 H 0 0 0 0 0 0 1.4889 2.4555 0.6088 H 0 0 0 0 0 0 1.8796 0.7498 0.4776 H 0 0 0 0 0 0 -1.6056 1.4452 -1.7117 H 0 0 0 0 0 0 -0.8324 2.9490 -1.2162 H 0 0 0 0 0 0 -0.4772 2.4582 -4.0821 H 0 0 0 0 0 0 0.5622 3.6137 -3.2596 H 0 0 0 0 0 0 1.5290 2.7855 -5.1547 H 0 0 0 0 0 0 -2.4546 -2.7746 4.4625 H 0 0 0 0 0 0 -1.6177 -3.0350 3.0275 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 10 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 13 14 2 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 M END > ZINC01612912 > 3_R_10_5_2_4 > 6_S_8_5_1_7 > 7.14914 > 0.000111698 > 1 > 3_R_10_5_2_4 > 6_S_8_5_1_7 > 3_R_10_5_2_4 > 6_S_8_5_1_7 > ZINC01612912-432 $$$$ ZINC01612912 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.9760 1.9497 -1.2660 C 0 0 0 0 0 0 1.5634 1.5998 0.1736 C 0 0 0 0 0 0 0.0829 1.1850 0.1038 C 0 0 2 0 0 0 0.0394 0.0975 0.0154 H 0 0 0 0 0 0 -0.4335 1.7852 -1.2100 C 0 0 0 0 0 0 0.7599 1.6502 -2.1570 C 0 0 1 0 0 0 0.8173 0.6066 -2.4733 H 0 0 0 0 0 0 0.6620 2.5410 -3.4050 C 0 0 0 0 0 0 1.7689 2.2882 -4.2442 O 0 0 0 0 0 0 -0.6933 1.5678 1.2764 N 0 0 0 0 0 0 -1.3234 0.7483 2.1950 C 0 0 0 0 0 0 -1.8825 1.6925 3.0761 C 0 0 0 0 0 0 -2.6112 1.1541 4.1552 C 0 0 0 0 0 0 -3.1986 1.9658 5.0818 O 0 0 0 0 0 0 -2.7168 -0.1903 4.2572 N 0 0 0 0 0 0 -3.0392 2.8753 4.8740 H 0 0 0 0 0 0 -2.1329 -0.9546 3.3376 C 0 0 0 0 0 0 -1.4127 -0.6116 2.2768 N 0 0 0 0 0 0 -2.2940 -2.2884 3.5067 N 0 0 0 0 0 0 -1.5793 2.9808 2.6728 N 0 0 0 0 0 0 -0.8619 2.8903 1.5904 N 0 0 0 0 0 0 2.2366 3.0076 -1.3224 H 0 0 0 0 0 0 2.8528 1.3892 -1.5931 H 0 0 0 0 0 0 1.7118 2.4697 0.8152 H 0 0 0 0 0 0 2.1741 0.7936 0.5820 H 0 0 0 0 0 0 -1.3208 1.2709 -1.5809 H 0 0 0 0 0 0 -0.6872 2.8390 -1.0846 H 0 0 0 0 0 0 -0.2571 2.3278 -3.9529 H 0 0 0 0 0 0 0.6403 3.5972 -3.1317 H 0 0 0 0 0 0 1.7121 2.8451 -5.0067 H 0 0 0 0 0 0 -2.6667 -2.6057 4.3873 H 0 0 0 0 0 0 -1.7145 -2.9080 2.9649 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 10 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 M END > ZINC01612912 > 3_R_10_5_2_4 > 6_S_8_5_1_7 > -42.3847 > 4.10777e-05 > 1 > 3_R_10_5_2_4 > 6_S_8_5_1_7 > 3_R_10_5_2_4 > 6_S_8_5_1_7 > ZINC01612912-433 $$$$ ZINC01612928 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 1.0306 3.6593 -0.0402 C 0 0 0 0 0 0 -0.4928 3.7925 0.2143 C 0 0 2 0 0 0 -0.6691 4.1016 1.2458 H 0 0 0 0 0 0 -1.0033 2.3841 0.0469 C 0 0 0 0 0 0 -0.0418 1.5170 -0.2633 C 0 0 0 0 0 0 1.3126 2.1683 -0.3653 C 0 0 1 0 0 0 1.9604 1.7325 0.3962 H 0 0 0 0 0 0 1.9350 1.9780 -1.6687 N 0 0 0 0 0 0 3.1633 1.4244 -1.9724 C 0 0 0 0 0 0 3.2243 1.5095 -3.3250 C 0 0 0 0 0 0 4.4478 0.9898 -3.9884 C 0 0 0 0 0 0 5.3474 0.4919 -3.1093 N 0 0 0 0 0 0 5.1518 0.4664 -1.7096 C 0 0 0 0 0 0 4.0939 0.9130 -1.0913 N 0 0 0 0 0 0 6.2085 -0.0884 -1.0304 N 0 0 0 0 0 0 4.6469 0.9997 -5.2023 O 0 0 0 0 0 0 2.0662 2.0976 -3.8193 N 0 0 0 0 0 0 1.2944 2.3735 -2.8084 N 0 0 0 0 0 0 -1.1828 4.7749 -0.7456 C 0 0 0 0 0 0 -2.5578 4.8620 -0.4307 O 0 0 0 0 0 0 1.5873 3.9572 0.8488 H 0 0 0 0 0 0 1.3629 4.3191 -0.8432 H 0 0 0 0 0 0 -2.0503 2.1444 0.1683 H 0 0 0 0 0 0 -0.1834 0.4596 -0.4330 H 0 0 0 0 0 0 7.0549 -0.4548 -1.4343 H 0 0 0 0 0 0 6.1856 -0.1629 -0.0238 H 0 0 0 0 0 0 6.1885 0.1304 -3.5188 H 0 0 0 0 0 0 -0.7353 5.7664 -0.6621 H 0 0 0 0 0 0 -1.0632 4.4507 -1.7812 H 0 0 0 0 0 0 -2.9785 5.4325 -1.0569 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 16 2 0 0 0 12 27 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 13 14 2 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC01612928 > 2_R_19_4_1_3 > 6_S_8_5_1_7 > 4.2132 > 0.00020166 > 1 > 2_R_19_4_1_3 > 6_S_8_5_1_7 > 2_R_19_4_1_3 > 6_S_8_5_1_7 > ZINC01612928-434 $$$$ 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 > ZINC01617064-435 $$$$ ZINC01619795 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.3955 4.5212 -3.4027 C 0 0 0 0 0 0 0.4505 5.0180 -4.6418 N 0 0 0 0 0 0 0.5755 6.3752 -4.3863 C 0 0 0 0 0 0 0.6750 7.4995 -5.2270 C 0 0 0 0 0 0 0.7483 8.7627 -4.6980 N 0 3 0 0 0 0 0.7611 8.8967 -3.3313 C 0 0 0 0 0 0 0.6928 7.8730 -2.4420 N 0 0 0 0 0 0 0.5914 6.6369 -2.9985 C 0 0 0 0 0 0 0.4885 5.4009 -2.3806 N 0 0 0 0 0 0 0.4666 5.1485 -0.9046 C 0 0 2 0 0 0 -0.3176 5.8053 -0.5253 H 0 0 0 0 0 0 1.8600 5.4109 -0.3253 C 0 0 2 0 0 0 2.4023 6.1914 -0.8607 H 0 0 0 0 0 0 2.4871 4.0366 -0.4072 C 0 0 0 0 0 0 1.2988 3.1366 -0.0753 C 0 0 1 0 0 0 1.1462 3.1380 1.0059 H 0 0 0 0 0 0 0.1927 3.7881 -0.7027 O 0 0 0 0 0 0 1.4502 1.7014 -0.6054 C 0 0 0 0 0 0 0.5693 0.8352 0.0800 O 0 0 0 0 0 0 1.7389 5.7905 0.9474 F 0 0 0 0 0 0 0.7891 9.8045 -5.4642 O 0 5 0 0 0 0 0.6700 7.3593 -6.5538 N 0 0 0 0 0 0 0.2868 3.4597 -3.2329 H 0 0 0 0 0 0 0.8238 9.9160 -2.9792 H 0 0 0 0 0 0 3.3233 3.9065 0.2802 H 0 0 0 0 0 0 2.8428 3.8466 -1.4206 H 0 0 0 0 0 0 2.4665 1.3440 -0.4347 H 0 0 0 0 0 0 1.2683 1.6613 -1.6799 H 0 0 0 0 0 0 0.5706 -0.0079 -0.3462 H 0 0 0 0 0 0 0.2582 6.4977 -6.8742 H 0 0 0 0 0 0 0.4421 8.2164 -7.0366 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 M CHG 2 5 1 21 -1 M END > ZINC01619795 > 10_S_17_9_12_11 > 12_S_20_10_14_13 > 15_R_17_18_14_16 > 26.2994 > 8.89258e-05 > 1 > 10_S_17_9_12_11 > 12_S_20_10_14_13 > 15_R_17_18_14_16 > 10_S_17_9_12_11 > 12_S_20_10_14_13 > 15_R_17_18_14_16 > ZINC01619795-436 $$$$ ZINC01619913 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.0216 3.9156 0.4038 C 0 0 0 0 0 0 1.0191 3.0477 0.6674 C 0 0 0 0 0 0 0.8193 1.6568 0.5404 N 0 0 0 0 0 0 1.5832 1.0320 0.7441 H 0 0 0 0 0 0 -0.3515 1.0993 0.1542 C 0 0 0 0 0 0 -0.4768 -0.1177 0.0569 O 0 0 0 0 0 0 -1.4687 2.0408 -0.1431 C 0 0 0 0 0 0 -1.2333 3.3772 -0.0051 C 0 0 0 0 0 0 -2.3842 4.0863 -0.3137 N 0 0 0 0 0 0 -3.3505 3.1542 -0.6761 C 0 0 0 0 0 0 -2.8170 1.8955 -0.5704 C 0 0 0 0 0 0 -2.5487 5.5768 -0.2905 C 0 0 2 0 0 0 -1.7432 5.9571 -0.9199 H 0 0 0 0 0 0 -2.5367 6.0863 1.1597 C 0 0 0 0 0 0 -3.8354 6.8695 1.2397 C 0 0 1 0 0 0 -3.6795 7.8907 0.8873 H 0 0 0 0 0 0 -4.7225 6.1051 0.2528 C 0 0 2 0 0 0 -5.0268 5.1490 0.6844 H 0 0 0 0 0 0 -3.8021 5.9010 -0.8145 O 0 0 0 0 0 0 -5.9395 6.8978 -0.2487 C 0 0 0 0 0 0 -6.8350 6.0397 -0.9330 O 0 0 0 0 0 0 -4.3449 6.8805 2.5597 O 0 0 0 0 0 0 0.1505 4.9843 0.4914 H 0 0 0 0 0 0 2.0118 3.3346 0.9828 H 0 0 0 0 0 0 -4.3386 3.4751 -0.9778 H 0 0 0 0 0 0 -3.3315 0.9690 -0.7809 H 0 0 0 0 0 0 -2.5427 5.2389 1.8485 H 0 0 0 0 0 0 -1.6533 6.6948 1.3518 H 0 0 0 0 0 0 -6.4687 7.3308 0.6014 H 0 0 0 0 0 0 -5.6301 7.7206 -0.8939 H 0 0 0 0 0 0 -7.5620 6.5492 -1.2563 H 0 0 0 0 0 0 -3.7276 7.3146 3.1289 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC01619913 > 12_S_19_9_14_13 > 15_S_22_17_14_16 > 17_R_19_15_20_18 > 49.2985 > 7.18427e-05 > 1 > 12_S_19_9_14_13 > 15_S_22_17_14_16 > 17_R_19_15_20_18 > 12_S_19_9_14_13 > 15_S_22_17_14_16 > 17_R_19_15_20_18 > ZINC01619913-437 $$$$ ZINC01619913 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.0746 3.8963 0.4279 C 0 0 0 0 0 0 1.0699 2.9458 0.6803 C 0 0 0 0 0 0 0.8533 1.6241 0.5740 N 0 0 0 0 0 0 -1.4275 -0.3707 -0.1517 H 0 0 0 0 0 0 -0.3569 1.1580 0.2096 C 0 0 0 0 0 0 -0.5416 -0.1858 0.1092 O 0 0 0 0 0 0 -1.4345 2.0311 -0.0710 C 0 0 0 0 0 0 -1.1883 3.4258 0.0496 C 0 0 0 0 0 0 -2.3699 4.0743 -0.2585 N 0 0 0 0 0 0 -3.3299 3.1231 -0.5915 C 0 0 0 0 0 0 -2.8015 1.8620 -0.4764 C 0 0 0 0 0 0 -2.5500 5.5608 -0.2645 C 0 0 2 0 0 0 -1.7339 5.9396 -0.8822 H 0 0 0 0 0 0 -2.5756 6.1031 1.1738 C 0 0 0 0 0 0 -3.8650 6.9059 1.1948 C 0 0 1 0 0 0 -3.6893 7.9116 0.8090 H 0 0 0 0 0 0 -4.7354 6.1113 0.2170 C 0 0 2 0 0 0 -5.0551 5.1748 0.6791 H 0 0 0 0 0 0 -3.7960 5.8560 -0.8230 O 0 0 0 0 0 0 -5.9370 6.8873 -0.3428 C 0 0 0 0 0 0 -6.8178 6.0017 -1.0118 O 0 0 0 0 0 0 -4.4063 6.9672 2.5006 O 0 0 0 0 0 0 0.2849 4.9480 0.5260 H 0 0 0 0 0 0 2.0639 3.2487 0.9763 H 0 0 0 0 0 0 -4.3262 3.4305 -0.8866 H 0 0 0 0 0 0 -3.3121 0.9297 -0.6645 H 0 0 0 0 0 0 -2.6168 5.2729 1.8820 H 0 0 0 0 0 0 -1.6892 6.7027 1.3810 H 0 0 0 0 0 0 -6.4839 7.3557 0.4769 H 0 0 0 0 0 0 -5.6101 7.6824 -1.0136 H 0 0 0 0 0 0 -7.5366 6.4991 -1.3707 H 0 0 0 0 0 0 -3.7992 7.4174 3.0687 H 0 0 0 0 0 0 1 23 1 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 2 24 1 0 0 0 2 3 2 0 0 0 3 5 1 0 0 0 4 6 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC01619913 > 12_S_19_9_14_13 > 15_S_22_17_14_16 > 17_R_19_15_20_18 > -2.17732 > 0.000120651 > 1 > 12_S_19_9_14_13 > 15_S_22_17_14_16 > 17_R_19_15_20_18 > 12_S_19_9_14_13 > 15_S_22_17_14_16 > 17_R_19_15_20_18 > ZINC01619913-438 $$$$ ZINC01621085 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.1463 3.8481 0.0651 C 0 0 0 0 0 0 1.1739 2.4394 0.0441 C 0 0 0 0 0 0 -0.0322 1.7209 -0.0633 C 0 0 0 0 0 0 -1.2643 2.3965 -0.1559 C 0 0 0 0 0 0 -1.2903 3.8050 -0.1333 C 0 0 0 0 0 0 -0.0855 4.5294 -0.0222 C 0 0 0 0 0 0 -0.1112 5.8664 0.0027 N 0 0 0 0 0 0 0.0012 -0.0696 -0.0517 S 0 0 0 0 0 0 -1.2768 -0.5814 -0.5664 O 0 0 0 0 0 0 1.2843 -0.5102 -0.6151 O 0 0 0 0 0 0 0.0617 -0.4271 1.6270 N 0 0 2 0 0 0 -1.0842 -0.1391 2.4899 C 0 0 0 0 0 0 -0.7866 1.0788 3.3866 C 0 0 0 0 0 0 -1.9514 1.3533 4.3500 C 0 0 0 0 0 0 -2.2784 0.1092 5.1927 C 0 0 0 0 0 0 -2.5831 -1.1009 4.2958 C 0 0 0 0 0 0 -1.4217 -1.3833 3.3301 C 0 0 0 0 0 0 -3.4077 0.3742 5.9929 O 0 0 0 0 0 0 2.0746 4.3945 0.1485 H 0 0 0 0 0 0 2.1108 1.9057 0.1073 H 0 0 0 0 0 0 -2.1805 1.8301 -0.2390 H 0 0 0 0 0 0 -2.2392 4.3173 -0.2008 H 0 0 0 0 0 0 0.7421 6.4003 -0.0824 H 0 0 0 0 0 0 -0.9599 6.3689 -0.2167 H 0 0 0 0 0 0 0.9753 -0.2169 2.0220 H 0 0 0 0 0 0 -1.9485 0.0861 1.8612 H 0 0 0 0 0 0 0.1221 0.9054 3.9647 H 0 0 0 0 0 0 -0.6043 1.9666 2.7802 H 0 0 0 0 0 0 -2.8302 1.6510 3.7753 H 0 0 0 0 0 0 -1.7034 2.1964 4.9956 H 0 0 0 0 0 0 -1.4370 -0.1270 5.8469 H 0 0 0 0 0 0 -3.4932 -0.9176 3.7223 H 0 0 0 0 0 0 -2.7788 -1.9823 4.9077 H 0 0 0 0 0 0 -1.6844 -2.2151 2.6745 H 0 0 0 0 0 0 -0.5474 -1.7028 3.8987 H 0 0 0 0 0 0 -3.1919 1.0420 6.6268 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 M END > ZINC01621085 > -21.1122 > 4.6785e-05 > 1 > 11_S_8_12_25 > 11_S_8_12_25 > ZINC01621085-439 $$$$ ZINC01621848 3D Structure written by MMmdl. 24 25 0 0 1 0 999 V2000 5.1743 0.8842 1.0369 C 0 0 0 0 0 0 3.9042 2.1575 0.7953 S 0 0 0 0 0 0 2.4866 1.3131 0.1751 C 0 0 0 0 0 0 1.3027 1.9754 -0.1312 C 0 0 0 0 0 0 0.2496 1.2419 -0.6084 C 0 0 0 0 0 0 -0.7735 2.1676 -0.8184 N 0 0 0 0 0 0 -1.6870 1.9349 -1.1699 H 0 0 0 0 0 0 -0.3650 3.4032 -0.4862 C 0 0 0 0 0 0 -1.0304 4.4257 -0.5577 O 0 0 0 0 0 0 0.9036 3.3111 -0.0624 N 0 0 0 0 0 0 1.4833 4.0745 0.2560 H 0 0 0 0 0 0 0.3068 -0.0782 -0.7929 N 0 0 0 0 0 0 1.4908 -0.6254 -0.4687 C 0 0 0 0 0 0 2.5795 -0.0070 0.0029 N 0 0 0 0 0 0 1.6247 -2.4371 -0.7028 S 0 0 0 0 0 0 2.6171 -2.6631 -1.7649 O 0 0 0 0 0 0 1.7895 -3.0339 0.6316 O 0 0 0 0 0 0 -0.0135 -2.9229 -1.3437 C 0 0 0 0 0 0 5.3980 0.3878 0.0922 H 0 0 0 0 0 0 6.0911 1.3292 1.4223 H 0 0 0 0 0 0 4.8271 0.1320 1.7456 H 0 0 0 0 0 0 -0.1877 -2.3848 -2.2724 H 0 0 0 0 0 0 -0.0163 -3.9960 -1.5107 H 0 0 0 0 0 0 -0.7627 -2.6425 -0.6071 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 14 2 0 0 0 3 4 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 22 1 0 0 0 18 23 1 0 0 0 18 24 1 0 0 0 M END > ZINC01621848 > -129.092 > 0.000175476 > 1 > ZINC01621848-440 $$$$ ZINC01622885 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 5.8264 2.8361 0.7809 C 0 0 0 0 0 0 6.2183 4.0440 1.2033 N 0 0 0 0 0 0 5.3561 4.8118 1.9016 C 0 0 0 0 0 0 4.0566 4.3182 2.1670 C 0 0 0 0 0 0 3.7822 3.0237 1.6538 C 0 0 0 0 0 0 4.6430 2.2356 0.9482 N 0 0 0 0 0 0 2.4821 2.7484 2.0111 N 0 0 0 0 0 0 2.0662 3.8529 2.7270 C 0 0 0 0 0 0 2.9462 4.8157 2.8370 N 0 0 0 0 0 0 1.7502 1.4864 1.7084 C 0 0 2 0 0 0 2.3635 0.6941 2.1427 H 0 0 0 0 0 0 1.5239 1.3676 0.1924 C 0 0 0 0 0 0 0.0250 1.1482 0.0899 C 0 0 1 0 0 0 -0.1814 0.0868 0.2382 H 0 0 0 0 0 0 -0.4693 1.9148 1.3124 C 0 0 0 0 0 0 0.4880 1.5666 2.3045 O 0 0 0 0 0 0 -0.5736 1.6081 -1.2479 C 0 0 0 0 0 0 -1.9478 1.2861 -1.2890 O 0 0 0 0 0 0 5.7741 6.0111 2.3142 N 0 0 0 0 0 0 6.5671 2.2721 0.2306 H 0 0 0 0 0 0 1.0799 3.9205 3.1675 H 0 0 0 0 0 0 2.1074 0.5440 -0.2195 H 0 0 0 0 0 0 1.8238 2.2904 -0.3067 H 0 0 0 0 0 0 -0.4528 2.9923 1.1398 H 0 0 0 0 0 0 -1.4784 1.6281 1.6097 H 0 0 0 0 0 0 -0.4425 2.6825 -1.3869 H 0 0 0 0 0 0 -0.0694 1.1098 -2.0773 H 0 0 0 0 0 0 -2.3031 1.5456 -2.1272 H 0 0 0 0 0 0 5.1311 6.5811 2.8438 H 0 0 0 0 0 0 6.7116 6.3119 2.1062 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC01622885 > 10_S_16_7_12_11 > 13_R_15_17_12_14 > 5.2103 > 7.96516e-05 > 1 > 10_S_16_7_12_11 > 13_R_15_17_12_14 > 10_S_16_7_12_11 > 13_R_15_17_12_14 > ZINC01622885-441 $$$$ ZINC01625015 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -2.9623 1.8707 5.4413 C 0 0 0 0 0 0 -2.2949 2.1651 4.1136 C 0 0 0 0 0 0 -1.5546 1.1582 3.4569 C 0 0 0 0 0 0 -0.9339 1.4299 2.2211 C 0 0 0 0 0 0 -1.0584 2.7100 1.6469 C 0 0 0 0 0 0 -1.7964 3.7187 2.2948 C 0 0 0 0 0 0 -2.4162 3.4450 3.5305 C 0 0 0 0 0 0 -0.2868 3.0655 0.0712 S 0 0 0 0 0 0 0.5058 1.9079 -0.3593 O 0 0 0 0 0 0 0.2991 4.4133 0.0948 O 0 0 0 0 0 0 -1.6148 3.1705 -0.9869 N 0 0 1 0 0 0 -1.2743 3.7206 -2.2801 N 0 0 2 0 0 0 -0.8304 2.5238 -3.3972 S 0 0 0 0 0 0 0.6325 2.5144 -3.4777 O 0 0 0 0 0 0 -1.5914 1.3254 -3.0180 O 0 0 0 0 0 0 -1.5044 3.1676 -4.9518 C 0 0 0 0 0 0 -2.4009 1.1233 6.0030 H 0 0 0 0 0 0 -3.0269 2.7705 6.0539 H 0 0 0 0 0 0 -3.9718 1.4919 5.2799 H 0 0 0 0 0 0 -1.4585 0.1757 3.8970 H 0 0 0 0 0 0 -0.3634 0.6652 1.7135 H 0 0 0 0 0 0 -1.8786 4.6948 1.8383 H 0 0 0 0 0 0 -2.9821 4.2204 4.0271 H 0 0 0 0 0 0 -1.9078 2.2094 -1.1969 H 0 0 0 0 0 0 -0.4443 4.2946 -2.0974 H 0 0 0 0 0 0 -1.0178 4.1107 -5.1890 H 0 0 0 0 0 0 -1.3029 2.4401 -5.7354 H 0 0 0 0 0 0 -2.5775 3.3063 -4.8409 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC01625015 > -82.8008 > 9.41043e-05 > 1 > 11_R_8_12_24 > 12_R_13_11_25 > 11_R_8_12_24 > 12_R_13_11_25 > ZINC01625015-442 $$$$ ZINC01625273 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 4.9663 1.8967 2.0625 C 0 0 0 0 0 0 5.6782 1.3920 0.7924 C 0 0 1 0 0 0 4.6398 1.1857 -0.3364 C 0 0 1 0 0 0 3.7751 0.6613 0.0678 H 0 0 0 0 0 0 4.2539 2.4874 -0.8901 N 0 0 0 0 0 0 5.2257 3.3702 -1.2537 C 0 0 0 0 0 0 5.0260 4.3011 -2.0316 O 0 0 0 0 0 0 6.4107 3.2748 -0.6236 N 0 0 0 0 0 0 6.7360 2.4169 0.3530 C 0 0 0 0 0 0 7.8309 2.4739 0.9105 O 0 0 0 0 0 0 2.8631 2.7729 -1.2434 C 0 0 2 0 0 0 2.8114 3.0510 -2.2993 H 0 0 0 0 0 0 2.2842 3.8654 -0.3846 C 0 0 0 0 0 0 1.3201 3.3713 0.3757 C 0 0 0 0 0 0 1.1733 1.9016 0.1112 C 0 0 2 0 0 0 1.5322 1.3573 0.9863 H 0 0 0 0 0 0 2.0229 1.6639 -1.0236 O 0 0 0 0 0 0 -0.2666 1.5051 -0.2479 C 0 0 0 0 0 0 -0.4152 0.1033 -0.1384 O 0 0 0 0 0 0 5.2203 0.3891 -1.3328 O 0 0 0 0 0 0 4.3305 -0.0634 -2.3457 C 0 0 0 0 0 0 6.5027 -0.3666 1.2517 Br 0 0 0 0 0 0 4.4719 2.8546 1.8971 H 0 0 0 0 0 0 4.2106 1.1868 2.3981 H 0 0 0 0 0 0 5.6771 2.0283 2.8792 H 0 0 0 0 0 0 7.1151 3.9424 -0.8855 H 0 0 0 0 0 0 2.6248 4.8911 -0.4147 H 0 0 0 0 0 0 0.7263 3.9104 1.0988 H 0 0 0 0 0 0 -0.5195 1.8395 -1.2551 H 0 0 0 0 0 0 -0.9736 1.9735 0.4382 H 0 0 0 0 0 0 -1.2406 -0.1483 -0.5240 H 0 0 0 0 0 0 3.9479 0.7599 -2.9491 H 0 0 0 0 0 0 4.8595 -0.7416 -3.0149 H 0 0 0 0 0 0 3.4861 -0.6069 -1.9195 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 22 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 11 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 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 27 1 0 0 0 14 15 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 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 > ZINC01625273 > 2_R_22_9_3_1 > 3_S_20_5_2_4 > 11_S_17_5_13_12 > 15_S_17_18_14_16 > -5.60678 > 8.93578e-05 > 1 > 2_R_22_9_3_1 > 3_S_20_5_2_4 > 11_S_17_5_13_12 > 15_S_17_18_14_16 > 2_R_22_9_3_1 > 3_S_20_5_2_4 > 11_S_17_5_13_12 > 15_S_17_18_14_16 > ZINC01625273-443 $$$$ ZINC01628087 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 0.0328 1.0691 -0.1085 C 0 0 0 0 0 0 -0.6921 1.5538 1.1460 C 0 0 0 0 0 0 -2.0948 1.7958 1.1393 C 0 0 0 0 0 0 -2.7007 2.2307 2.3474 C 0 0 0 0 0 0 -1.9610 2.4501 3.5164 C 0 0 0 0 0 0 -0.5762 2.2159 3.5101 C 0 0 0 0 0 0 0.0661 1.7633 2.3298 C 0 0 0 0 0 0 1.7713 1.4523 2.3030 Cl 0 0 0 0 0 0 0.3195 2.5085 5.0441 S 0 0 0 0 0 0 1.4944 3.3533 4.7979 O 0 0 0 0 0 0 -0.6569 2.8703 6.0801 O 0 0 0 0 0 0 0.8876 0.9686 5.4883 N 0 0 0 0 0 0 -4.4532 2.5264 2.3807 S 0 0 0 0 0 0 -5.1345 1.2814 2.7622 O 0 0 0 0 0 0 -4.7262 3.7866 3.0853 O 0 0 0 0 0 0 -4.7553 2.7857 0.7317 N 0 0 0 0 0 0 -4.0297 2.0443 -0.1998 C 0 0 0 0 0 0 -2.8287 1.5796 -0.0492 N 0 0 0 0 0 0 0.5107 0.1081 0.0838 H 0 0 0 0 0 0 0.8084 1.7815 -0.3910 H 0 0 0 0 0 0 -0.6128 0.9382 -0.9752 H 0 0 0 0 0 0 -2.4640 2.7960 4.4076 H 0 0 0 0 0 0 1.7116 1.0896 6.0736 H 0 0 0 0 0 0 0.1522 0.4740 5.9879 H 0 0 0 0 0 0 -5.7415 2.9150 0.5224 H 0 0 0 0 0 0 -4.5868 1.9028 -1.1275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 18 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 M END > ZINC01628087 > -34.0212 > 8.6862e-05 > 1 > ZINC01628087-444 $$$$ ZINC01632162 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 2.7652 -1.3415 2.6842 C 0 0 0 0 0 0 3.6840 -2.3553 2.1416 C 0 0 0 0 0 0 3.8147 -2.7108 0.9043 N 0 0 0 0 0 0 3.0032 -2.0609 -0.0405 C 0 0 0 0 0 0 3.0931 -2.2781 -1.2475 O 0 0 0 0 0 0 2.0481 -1.1156 0.4617 N 0 0 0 0 0 0 1.9923 -0.7473 1.8369 N 0 0 0 0 0 0 1.2361 -0.2897 -0.5180 C 0 0 1 0 0 0 1.1633 -0.8676 -1.4405 H 0 0 0 0 0 0 -0.1568 0.0982 0.0220 C 0 0 1 0 0 0 -0.2936 -0.2038 1.0586 H 0 0 0 0 0 0 -0.1568 1.6125 -0.1175 C 0 0 1 0 0 0 -0.7885 2.1181 0.6123 H 0 0 0 0 0 0 1.3319 1.9332 0.0288 C 0 0 1 0 0 0 1.6216 1.8419 1.0773 H 0 0 0 0 0 0 1.9387 0.9001 -0.7399 O 0 0 0 0 0 0 1.7585 3.2981 -0.5242 C 0 0 0 0 0 0 3.1067 3.5118 -0.1639 O 0 0 0 0 0 0 -0.5638 1.9704 -1.3395 F 0 0 0 0 0 0 -1.1329 -0.4764 -0.6840 F 0 0 0 0 0 0 4.4614 -2.9485 3.1122 N 0 0 0 0 0 0 2.7548 -1.1129 3.7501 H 0 0 0 0 0 0 1.6448 3.3385 -1.6086 H 0 0 0 0 0 0 1.1479 4.0952 -0.0988 H 0 0 0 0 0 0 3.5950 2.7626 -0.4809 H 0 0 0 0 0 0 5.1413 -3.6552 2.8747 H 0 0 0 0 0 0 4.4362 -2.7254 4.0943 H 0 0 0 0 0 0 1 7 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 24 1 0 0 0 18 25 1 0 0 0 21 26 1 0 0 0 21 27 1 0 0 0 M END > ZINC01632162 > 8_R_16_6_10_9 > 10_S_20_12_8_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > 31.1665 > 5.55597e-05 > 1 > 8_R_16_6_10_9 > 10_S_20_12_8_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > 8_R_16_6_10_9 > 10_S_20_12_8_11 > 12_R_19_10_14_13 > 14_S_16_12_17_15 > ZINC01632162-445 $$$$ ZINC01633651 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.0142 -0.0249 -6.9641 C 0 0 0 0 0 0 2.1731 0.1695 -7.6049 N 0 0 0 0 0 0 3.0635 1.0543 -7.1106 C 0 0 0 0 0 0 2.7482 1.7577 -5.9244 C 0 0 0 0 0 0 1.4820 1.4492 -5.3601 C 0 0 0 0 0 0 0.5728 0.5559 -5.8439 N 0 0 0 0 0 0 1.3889 2.2417 -4.2337 N 0 0 0 0 0 0 2.5755 2.9408 -4.1780 C 0 0 0 0 0 0 3.4114 2.7065 -5.1561 N 0 0 0 0 0 0 0.2919 2.3042 -3.2878 C 0 0 0 0 0 0 0.5225 1.3743 -2.0932 C 0 0 1 0 0 0 0.5772 0.3269 -2.4023 H 0 0 0 0 0 0 1.7118 1.7253 -1.4637 O 0 0 0 0 0 0 1.4125 1.8231 -0.0843 C 0 0 0 0 0 0 0.0406 1.1607 0.0459 C 0 0 2 0 0 0 0.1559 0.0761 0.1047 H 0 0 0 0 0 0 -0.5166 1.5325 -1.1943 O 0 0 0 0 0 0 -0.8099 1.7033 1.2050 C 0 0 0 0 0 0 -1.8588 0.8013 1.5005 O 0 0 0 0 0 0 4.2123 1.2237 -7.7698 N 0 0 0 0 0 0 0.3467 -0.7479 -7.4132 H 0 0 0 0 0 0 2.8027 3.6293 -3.3753 H 0 0 0 0 0 0 -0.6370 2.0216 -3.7856 H 0 0 0 0 0 0 0.1796 3.3290 -2.9328 H 0 0 0 0 0 0 1.3622 2.8796 0.1827 H 0 0 0 0 0 0 2.1728 1.3460 0.5345 H 0 0 0 0 0 0 -0.1982 1.8106 2.1017 H 0 0 0 0 0 0 -1.2076 2.6899 0.9629 H 0 0 0 0 0 0 -2.4862 1.2301 2.0626 H 0 0 0 0 0 0 4.8825 1.8817 -7.4003 H 0 0 0 0 0 0 4.3870 0.6959 -8.6089 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC01633651 > 11_S_17_13_10_12 > 15_R_17_14_18_16 > -8.3826 > 9.76512e-05 > 1 > 11_S_17_13_10_12 > 15_R_17_14_18_16 > 11_S_17_13_10_12 > 15_R_17_14_18_16 > ZINC01633651-446 $$$$ ZINC01634296 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -1.1740 1.9688 -1.3077 C 0 0 0 0 0 0 -0.0280 1.3164 -0.0528 S 0 0 0 0 0 0 -0.0795 -0.1496 -0.1335 O 0 0 0 0 0 0 1.2479 2.0265 -0.2142 O 0 0 0 0 0 0 -0.7534 1.8164 1.5062 C 0 0 0 0 0 0 -0.4288 3.0706 2.0563 C 0 0 0 0 0 0 -1.0265 3.4779 3.2666 C 0 0 0 0 0 0 -1.9558 2.6371 3.9265 C 0 0 0 0 0 0 -2.2795 1.3847 3.3560 C 0 0 0 0 0 0 -1.6837 0.9751 2.1453 C 0 0 0 0 0 0 -2.5953 3.0341 5.1914 C 0 0 0 0 0 0 -2.3558 4.1622 5.7596 N 0 0 0 0 0 0 -3.0171 4.4099 6.9238 N 0 0 0 0 0 0 -2.8966 5.5346 7.6658 C 0 0 0 0 0 0 -3.7285 5.8028 9.0624 S 0 0 0 0 0 0 -2.0270 6.4182 7.1523 N 0 0 0 0 0 0 -2.1549 1.5237 -1.1579 H 0 0 0 0 0 0 -1.2237 3.0511 -1.2140 H 0 0 0 0 0 0 -0.7892 1.6982 -2.2888 H 0 0 0 0 0 0 0.2839 3.7075 1.5514 H 0 0 0 0 0 0 -0.7629 4.4394 3.6841 H 0 0 0 0 0 0 -2.9857 0.7270 3.8432 H 0 0 0 0 0 0 -1.9258 0.0169 1.7072 H 0 0 0 0 0 0 -3.2957 2.3307 5.6462 H 0 0 0 0 0 0 -3.6515 3.6935 7.2529 H 0 0 0 0 0 0 -1.5563 6.1722 6.2955 H 0 0 0 0 0 0 -1.8681 7.2864 7.6392 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 M END > ZINC01634296 > -45.4965 > 0.000117374 > 1 > ZINC01634296-447 $$$$ ZINC01634883 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.5107 0.7026 -1.3502 C 0 0 0 0 0 0 1.3903 1.6586 -1.0304 N 0 0 0 0 0 0 2.3746 1.3873 -0.1490 C 0 0 0 0 0 0 2.4544 0.0917 0.4135 C 0 0 0 0 0 0 1.4593 -0.8204 -0.0253 C 0 0 0 0 0 0 0.4574 -0.5595 -0.9129 N 0 0 0 0 0 0 1.7354 -2.0079 0.6265 N 0 0 0 0 0 0 2.8255 -1.7266 1.4328 C 0 0 0 0 0 0 3.3035 -0.5142 1.3274 N 0 0 0 0 0 0 0.9704 -3.2267 0.5394 C 0 0 1 0 0 0 0.0492 -3.0475 1.0970 H 0 0 0 0 0 0 0.6910 -3.9407 -0.8165 C 0 0 2 0 0 0 -0.3414 -3.7547 -1.1172 H 0 0 0 0 0 0 0.7744 -5.3037 -0.0696 C 0 0 2 0 0 0 -0.2046 -5.5489 0.3435 H 0 0 0 0 0 0 1.6369 -4.5520 0.9654 C 0 0 0 0 0 0 2.5824 -4.8429 1.6969 O 0 0 0 0 0 0 1.4445 -6.5285 -0.6917 C 0 0 0 0 0 0 1.2283 -7.6629 0.1255 O 0 0 0 0 0 0 1.6379 -3.6558 -1.9889 C 0 0 0 0 0 0 1.3436 -4.5285 -3.0589 O 0 0 0 0 0 0 3.2329 2.3635 0.1549 N 0 0 0 0 0 0 -0.2571 0.9907 -2.0559 H 0 0 0 0 0 0 3.2726 -2.4436 2.1099 H 0 0 0 0 0 0 1.0281 -6.7347 -1.6780 H 0 0 0 0 0 0 2.5169 -6.3746 -0.8240 H 0 0 0 0 0 0 1.6897 -8.3998 -0.2468 H 0 0 0 0 0 0 1.5173 -2.6300 -2.3387 H 0 0 0 0 0 0 2.6843 -3.7700 -1.7011 H 0 0 0 0 0 0 1.7814 -4.2134 -3.8370 H 0 0 0 0 0 0 3.9641 2.1680 0.8231 H 0 0 0 0 0 0 3.1231 3.2723 -0.2643 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC01634883 > 10_S_7_16_12_11 > 12_S_20_10_14_13 > 14_S_16_18_12_15 > -10.5835 > 0.000123315 > 1 > 10_S_7_16_12_11 > 12_S_20_10_14_13 > 14_S_16_18_12_15 > 10_S_7_16_12_11 > 12_S_20_10_14_13 > 14_S_16_18_12_15 > ZINC01634883-448 $$$$ ZINC01635697 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.7932 3.8537 5.5759 C 0 0 0 0 0 0 -0.9298 2.9684 4.5756 C 0 0 0 0 0 0 -0.8586 1.5801 4.7923 N 0 0 0 0 0 0 -0.6699 1.0744 6.0626 C 0 0 0 0 0 0 -0.5942 -0.5278 6.5174 S 0 0 0 0 0 0 -0.5302 2.0181 7.0344 N 0 0 0 0 0 0 -0.3827 1.6649 7.9651 H 0 0 0 0 0 0 -0.5667 3.3597 6.9217 C 0 0 0 0 0 0 -0.4180 4.0800 7.9042 O 0 0 0 0 0 0 -1.0143 0.7048 3.6027 C 0 0 2 0 0 0 -0.8719 -0.3473 3.8440 H 0 0 0 0 0 0 0.0110 1.0128 2.4918 C 0 0 0 0 0 0 -0.7727 1.5304 1.2753 C 0 0 2 0 0 0 -0.8724 2.6120 1.3760 H 0 0 0 0 0 0 -2.1592 0.8801 1.4382 C 0 0 1 0 0 0 -2.1408 -0.1314 1.0288 H 0 0 0 0 0 0 -2.4050 0.8211 2.9499 C 0 0 0 0 0 0 -3.1913 1.6252 0.8264 O 0 0 0 0 0 0 -0.0382 1.2106 -0.0455 C 0 0 0 0 0 0 -0.5227 1.9937 -1.1167 O 0 0 0 0 0 0 -0.8538 4.9164 5.3928 H 0 0 0 0 0 0 -1.1082 3.2707 3.5545 H 0 0 0 0 0 0 0.5221 0.0845 2.2314 H 0 0 0 0 0 0 0.7897 1.7126 2.7978 H 0 0 0 0 0 0 -3.0504 -0.0143 3.2243 H 0 0 0 0 0 0 -2.9163 1.7274 3.2774 H 0 0 0 0 0 0 -3.9673 1.0899 0.7648 H 0 0 0 0 0 0 -0.1250 0.1516 -0.2921 H 0 0 0 0 0 0 1.0259 1.4255 0.0616 H 0 0 0 0 0 0 -0.0864 1.7390 -1.9155 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC01635697 > 10_R_3_17_12_11 > 13_S_15_19_12_14 > 15_R_18_13_17_16 > 16.854 > 7.37071e-05 > 1 > 10_R_3_17_12_11 > 13_S_15_19_12_14 > 15_R_18_13_17_16 > 10_R_3_17_12_11 > 13_S_15_19_12_14 > 15_R_18_13_17_16 > ZINC01635697-449 $$$$ ZINC01637559 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -4.6291 10.4210 0.5250 C 0 0 0 0 0 0 -3.9091 9.7627 -0.3952 C 0 0 0 0 0 0 -2.4122 9.5594 -0.3157 C 0 0 0 0 0 0 -2.0969 8.1362 -0.2536 N 0 0 0 0 0 0 -0.8408 7.6274 -0.2494 C 0 0 0 0 0 0 0.5658 8.5253 -0.3310 S 0 0 0 0 0 0 -0.9204 6.2764 -0.1667 N 0 0 0 0 0 0 0.1277 5.3403 -0.1302 C 0 0 0 0 0 0 -0.0246 3.9949 -0.0507 C 0 0 0 0 0 0 1.1637 3.1238 -0.0193 C 0 0 0 0 0 0 2.3241 3.5292 -0.0607 O 0 0 0 0 0 0 0.9415 1.8017 0.0601 N 0 0 0 0 0 0 -0.2506 1.1932 0.1137 C 0 0 0 0 0 0 -0.3495 -0.0247 0.1851 O 0 0 0 0 0 0 -1.3315 1.9846 0.0851 N 0 0 0 0 0 0 -1.3396 3.3251 0.0082 C 0 0 0 0 0 0 -2.4237 3.9141 -0.0088 O 0 0 0 0 0 0 -5.6972 10.5416 0.4158 H 0 0 0 0 0 0 -4.1636 10.8502 1.4008 H 0 0 0 0 0 0 -4.4074 9.3500 -1.2615 H 0 0 0 0 0 0 -2.0093 10.0662 0.5631 H 0 0 0 0 0 0 -1.9484 10.0101 -1.1950 H 0 0 0 0 0 0 -2.8797 7.5061 -0.1813 H 0 0 0 0 0 0 -1.8453 5.8646 -0.1251 H 0 0 0 0 0 0 1.1161 5.7788 -0.1703 H 0 0 0 0 0 0 1.7560 1.2079 0.0814 H 0 0 0 0 0 0 -2.2273 1.5241 0.1256 H 0 0 0 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 M END > ZINC01637559 > -50.486 > 6.90773e-05 > 1 > ZINC01637559-450 $$$$ ZINC01639373 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -4.4109 6.6942 0.2034 C 0 0 0 0 0 0 -3.9476 5.2688 0.1304 C 0 0 0 0 0 0 -4.7517 4.0876 0.0459 C 0 0 0 0 0 0 -3.8200 3.0933 0.0072 C 0 0 0 0 0 0 -2.5652 3.6690 0.0694 N 0 0 0 0 0 0 -2.6403 5.0143 0.1428 N 0 0 0 0 0 0 -1.3106 2.9494 0.0584 C 0 0 0 0 0 0 -0.1508 3.7252 0.1271 N 0 0 0 0 0 0 -0.2796 4.7255 0.1804 H 0 0 0 0 0 0 1.1069 3.2403 0.1284 C 0 0 0 0 0 0 2.0661 4.0039 0.1908 O 0 0 0 0 0 0 1.1887 1.7826 0.0507 C 0 0 0 0 0 0 0.0509 1.0565 -0.0143 C 0 0 0 0 0 0 -1.2167 1.6526 -0.0104 N 0 0 0 0 0 0 2.4828 1.1800 0.0465 C 0 0 0 0 0 0 3.4940 0.6146 0.0371 N 0 0 0 0 0 0 -4.0885 1.7598 -0.0860 O 0 0 0 0 0 0 -6.2521 3.9783 0.0115 C 0 0 0 0 0 0 -6.7518 3.5024 -1.3574 C 0 0 0 0 0 0 -8.1637 3.5179 -1.3710 O 0 0 0 0 0 0 -5.1247 6.9134 -0.5905 H 0 0 0 0 0 0 -4.9008 6.8947 1.1561 H 0 0 0 0 0 0 -3.5809 7.3945 0.1034 H 0 0 0 0 0 0 0.0778 -0.0227 -0.0725 H 0 0 0 0 0 0 -3.2569 1.3004 -0.0601 H 0 0 0 0 0 0 -6.6001 3.2857 0.7788 H 0 0 0 0 0 0 -6.7139 4.9370 0.2492 H 0 0 0 0 0 0 -6.3810 4.1547 -2.1494 H 0 0 0 0 0 0 -6.3934 2.4934 -1.5681 H 0 0 0 0 0 0 -8.4658 3.1558 -2.1910 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 14 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 15 16 3 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC01639373 > -5.8379 > 0.000140458 > 1 > ZINC01639373-451 $$$$ ZINC01639373 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -4.5344 6.6021 0.1254 C 0 0 0 0 0 0 -3.9738 5.2107 0.1013 C 0 0 0 0 0 0 -4.6840 3.9691 0.0806 C 0 0 0 0 0 0 -3.6748 3.0525 0.0720 C 0 0 0 0 0 0 -2.4602 3.7202 0.0807 N 0 0 0 0 0 0 -2.6558 5.0550 0.0980 N 0 0 0 0 0 0 -1.1432 3.0950 0.0717 C 0 0 0 0 0 0 -0.0583 3.8223 0.0763 N 0 0 0 0 0 0 -1.9839 1.1935 0.0541 H 0 0 0 0 0 0 1.2164 3.2298 0.0681 C 0 0 0 0 0 0 2.2374 3.9150 0.0719 O 0 0 0 0 0 0 1.2717 1.7626 0.0545 C 0 0 0 0 0 0 0.1218 1.0661 0.0498 C 0 0 0 0 0 0 -1.1029 1.7063 0.0576 N 0 0 0 0 0 0 2.5537 1.1351 0.0462 C 0 0 0 0 0 0 3.5607 0.5624 0.0381 N 0 0 0 0 0 0 -3.8482 1.6972 0.0534 O 0 0 0 0 0 0 -6.1712 3.7502 0.0650 C 0 0 0 0 0 0 -6.7087 3.6990 -1.3702 C 0 0 0 0 0 0 -8.0794 3.3698 -1.3320 O 0 0 0 0 0 0 -5.4567 6.6679 -0.4507 H 0 0 0 0 0 0 -4.7536 6.9137 1.1464 H 0 0 0 0 0 0 -3.8308 7.3210 -0.2959 H 0 0 0 0 0 0 0.0807 -0.0137 0.0399 H 0 0 0 0 0 0 -4.7810 1.5442 0.1118 H 0 0 0 0 0 0 -6.4302 2.8270 0.5842 H 0 0 0 0 0 0 -6.6837 4.5419 0.6130 H 0 0 0 0 0 0 -6.5706 4.6597 -1.8691 H 0 0 0 0 0 0 -6.1792 2.9468 -1.9571 H 0 0 0 0 0 0 -8.4311 3.4031 -2.2105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 15 1 0 0 0 12 13 2 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 15 16 3 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC01639373 > 18.4556 > 9.15491e-05 > 1 > ZINC01639373-452 $$$$ ZINC01639373 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -4.4196 6.6808 0.2162 C 0 0 0 0 0 0 -3.9583 5.2555 0.1387 C 0 0 0 0 0 0 -4.7520 4.0756 0.0516 C 0 0 0 0 0 0 -3.8035 3.0982 0.0106 C 0 0 0 0 0 0 -2.5312 3.6473 0.0719 N 0 0 0 0 0 0 -2.6576 4.9975 0.1489 N 0 0 0 0 0 0 -1.2502 3.0137 0.0636 C 0 0 0 0 0 0 -0.1477 3.7634 0.1051 N 0 0 0 0 0 0 2.9706 3.5294 0.1479 H 0 0 0 0 0 0 1.0501 3.1725 0.1006 C 0 0 0 0 0 0 2.1453 3.9872 0.1448 O 0 0 0 0 0 0 1.1652 1.7760 0.0514 C 0 0 0 0 0 0 -0.0389 1.0660 0.0082 C 0 0 0 0 0 0 -1.2363 1.6772 0.0128 N 0 0 0 0 0 0 2.4364 1.0734 0.0434 C 0 0 0 0 0 0 3.4504 0.5196 0.0372 N 0 0 0 0 0 0 -4.0655 1.7638 -0.0852 O 0 0 0 0 0 0 -6.2506 3.9497 0.0157 C 0 0 0 0 0 0 -6.7428 3.5045 -1.3660 C 0 0 0 0 0 0 -8.1551 3.4926 -1.3813 O 0 0 0 0 0 0 -5.1488 6.8980 -0.5639 H 0 0 0 0 0 0 -4.8883 6.8850 1.1785 H 0 0 0 0 0 0 -3.5899 7.3784 0.0966 H 0 0 0 0 0 0 -0.0518 -0.0138 -0.0319 H 0 0 0 0 0 0 -3.2184 1.3267 -0.0587 H 0 0 0 0 0 0 -6.5895 3.2326 0.7642 H 0 0 0 0 0 0 -6.7230 4.8965 0.2787 H 0 0 0 0 0 0 -6.3835 4.1863 -2.1382 H 0 0 0 0 0 0 -6.3646 2.5093 -1.6053 H 0 0 0 0 0 0 -8.4478 3.1578 -2.2159 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 14 2 0 0 0 7 8 1 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 15 1 0 0 0 12 13 2 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 15 16 3 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC01639373 > -72.2141 > 0.000107556 > 1 > ZINC01639373-453 $$$$ ZINC01642393 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -1.9603 0.3515 -2.5077 C 0 0 0 0 0 0 -2.7010 0.2853 -1.1781 C 0 0 0 0 0 0 -2.3732 0.9412 -0.0347 C 0 0 0 0 0 0 -3.2502 0.7965 1.1585 C 0 0 0 0 0 0 -2.9590 1.4190 2.6868 S 0 0 0 0 0 0 -4.3473 0.0170 0.9483 N 0 0 0 0 0 0 -4.9744 -0.0972 1.7286 H 0 0 0 0 0 0 -4.6876 -0.6437 -0.1755 C 0 0 0 0 0 0 -5.6970 -1.3299 -0.2485 O 0 0 0 0 0 0 -3.8439 -0.5200 -1.2139 N 0 0 0 0 0 0 -4.0853 -0.9989 -2.0694 H 0 0 0 0 0 0 -1.2374 1.8671 0.0382 C 0 0 0 0 0 0 -1.3284 3.0869 0.1593 O 0 0 0 0 0 0 -0.0549 1.2302 -0.0231 N 0 0 0 0 0 0 1.2906 1.8102 0.0809 C 0 0 0 0 0 0 1.5493 2.7228 -1.1406 C 0 0 0 0 0 0 1.4451 2.6039 1.4074 C 0 0 0 0 0 0 0.8888 1.8927 2.5025 O 0 0 0 0 0 0 2.2863 0.6196 0.0679 C 0 0 0 0 0 0 3.6228 1.0306 -0.1507 O 0 0 0 0 0 0 -0.9578 -0.0670 -2.4139 H 0 0 0 0 0 0 -2.4776 -0.1990 -3.2947 H 0 0 0 0 0 0 -1.8654 1.3871 -2.8388 H 0 0 0 0 0 0 -0.0850 0.2250 -0.0590 H 0 0 0 0 0 0 0.8429 3.5511 -1.1927 H 0 0 0 0 0 0 2.5439 3.1681 -1.0994 H 0 0 0 0 0 0 1.4798 2.1671 -2.0756 H 0 0 0 0 0 0 2.4988 2.8050 1.6074 H 0 0 0 0 0 0 0.9589 3.5786 1.3449 H 0 0 0 0 0 0 -0.0428 2.0746 2.5245 H 0 0 0 0 0 0 2.2329 0.0676 1.0084 H 0 0 0 0 0 0 2.0327 -0.0853 -0.7253 H 0 0 0 0 0 0 4.2020 0.3062 0.0349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC01642393 > 17.2017 > 7.45402e-05 > 1 > ZINC01642393-454 $$$$ ZINC01645000 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 1.7022 -1.9057 -0.0288 C 0 0 0 0 0 0 1.3637 -0.4981 -0.0220 N 0 0 0 0 0 0 2.2150 0.5980 -0.0184 C 0 0 0 0 0 0 1.3456 1.7190 -0.0120 C 0 0 0 0 0 0 1.9728 2.9830 -0.0073 C 0 0 0 0 0 0 3.3811 3.0498 -0.0094 C 0 0 0 0 0 0 4.1273 1.8453 -0.0160 C 0 0 0 0 0 0 3.5789 0.6108 -0.0206 N 0 0 0 0 0 0 5.5912 1.9460 -0.0179 C 0 0 0 0 0 0 6.1768 3.1579 -0.0135 C 0 0 0 0 0 0 5.4364 4.3488 -0.0069 N 0 0 0 0 0 0 5.9014 5.2430 -0.0037 H 0 0 0 0 0 0 4.0905 4.3802 -0.0046 C 0 0 0 0 0 0 3.4618 5.4346 0.0012 O 0 0 0 0 0 0 7.5062 3.3502 -0.0148 O 0 0 0 0 0 0 0.0237 1.1632 -0.0123 C 0 0 0 0 0 0 0.0487 -0.1498 -0.0182 N 0 0 0 0 0 0 -1.1310 1.9880 -0.0067 N 0 0 0 0 0 0 -2.4229 1.6196 -0.0062 C 0 0 0 0 0 0 -2.8504 0.4686 -0.0107 O 0 0 0 0 0 0 1.2881 -2.3787 -0.9192 H 0 0 0 0 0 0 2.7853 -2.0317 -0.0312 H 0 0 0 0 0 0 1.2910 -2.3866 0.8587 H 0 0 0 0 0 0 1.3854 3.8893 -0.0023 H 0 0 0 0 0 0 6.1703 1.0334 -0.0230 H 0 0 0 0 0 0 7.6961 4.2744 -0.0110 H 0 0 0 0 0 0 -0.9681 2.9804 -0.0025 H 0 0 0 0 0 0 -3.0680 2.5117 -0.0012 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 17 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 M END > ZINC01645000 > -13.513 > 0.000219743 > 1 > ZINC01645000-455 $$$$ ZINC01645000 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 1.6860 -2.0009 -0.0577 C 0 0 0 0 0 0 1.3640 -0.5911 -0.0533 N 0 0 0 0 0 0 2.2416 0.4946 -0.0286 C 0 0 0 0 0 0 1.3515 1.5711 -0.0373 C 0 0 0 0 0 0 1.8932 2.8685 -0.0174 C 0 0 0 0 0 0 3.3015 2.9921 0.0100 C 0 0 0 0 0 0 4.1078 1.8184 0.0164 C 0 0 0 0 0 0 3.6002 0.5605 -0.0026 N 0 0 0 0 0 0 5.5009 2.0025 0.0440 C 0 0 0 0 0 0 6.0306 3.2999 0.0637 C 0 0 0 0 0 0 5.2673 4.4060 0.0576 N 0 0 0 0 0 0 3.7792 6.1414 0.0425 H 0 0 0 0 0 0 3.9330 4.2537 0.0313 C 0 0 0 0 0 0 3.1965 5.3974 0.0260 O 0 0 0 0 0 0 7.3770 3.4730 0.0903 O 0 0 0 0 0 0 0.0249 1.0979 -0.0658 C 0 0 0 0 0 0 0.0348 -0.2264 -0.0755 N 0 0 0 0 0 0 -1.1067 1.9516 -0.0808 N 0 0 0 0 0 0 -2.4069 1.6164 -0.1077 C 0 0 0 0 0 0 -2.8679 0.4786 -0.1249 O 0 0 0 0 0 0 1.2840 -2.4656 -0.9579 H 0 0 0 0 0 0 2.7676 -2.1370 -0.0384 H 0 0 0 0 0 0 1.2506 -2.4789 0.8197 H 0 0 0 0 0 0 1.2507 3.7361 -0.0230 H 0 0 0 0 0 0 6.1591 1.1465 0.0500 H 0 0 0 0 0 0 7.5848 4.3935 0.1011 H 0 0 0 0 0 0 -0.9195 2.9389 -0.0699 H 0 0 0 0 0 0 -3.0274 2.5258 -0.1126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 17 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 13 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 M END > ZINC01645000 > -70.6395 > 0.000109363 > 1 > ZINC01645000-456 $$$$ ZINC01646410 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -0.6943 3.1479 0.8864 C 0 0 0 0 0 0 -1.3617 2.1316 -0.0537 C 0 0 0 0 0 0 -1.8263 2.7969 -1.3560 C 0 0 0 0 0 0 -0.4340 1.0422 -0.3715 N 0 0 0 0 0 0 -0.2958 -0.1194 0.3188 C 0 0 0 0 0 0 -1.1447 -0.5409 1.6968 S 0 0 0 0 0 0 0.6351 -0.8800 -0.3074 N 0 0 0 0 0 0 1.0133 -2.1963 -0.0323 C 0 0 0 0 0 0 1.7002 -2.5688 1.0884 C 0 0 0 0 0 0 2.0828 -3.8805 1.2725 N 0 0 0 0 0 0 2.6005 -4.1943 2.0787 H 0 0 0 0 0 0 1.7947 -4.8710 0.3384 C 0 0 0 0 0 0 2.1366 -6.0331 0.5161 O 0 0 0 0 0 0 1.1175 -4.4776 -0.8048 N 0 0 0 0 0 0 0.9112 -5.1850 -1.4915 H 0 0 0 0 0 0 0.7026 -3.1782 -1.0781 C 0 0 0 0 0 0 0.1439 -2.9287 -2.1465 O 0 0 0 0 0 0 2.0764 -1.6639 2.0645 N 0 0 0 0 0 0 0.1966 3.5886 0.4384 H 0 0 0 0 0 0 -1.3791 3.9601 1.1324 H 0 0 0 0 0 0 -0.3987 2.6809 1.8268 H 0 0 0 0 0 0 -2.2524 1.7348 0.4363 H 0 0 0 0 0 0 -2.3192 2.0776 -2.0115 H 0 0 0 0 0 0 -2.5450 3.5914 -1.1512 H 0 0 0 0 0 0 -0.9945 3.2390 -1.9055 H 0 0 0 0 0 0 0.1392 1.1834 -1.1877 H 0 0 0 0 0 0 0.9034 -0.5956 -1.2341 H 0 0 0 0 0 0 1.5427 -0.8014 2.0575 H 0 0 0 0 0 0 2.2168 -1.9912 3.0079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC01646410 > -51.627 > 0.000127011 > 1 > ZINC01646410-457 $$$$ 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 > ZINC01650174-458 $$$$ ZINC01650175 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.4809 -1.2253 -4.5664 C 0 0 0 0 0 0 3.8694 -1.7569 -4.5056 C 0 0 0 0 0 0 4.4073 -2.2728 -5.4828 O 0 0 0 0 0 0 4.4969 -1.6353 -3.3188 N 0 0 0 0 0 0 5.4386 -1.9798 -3.2584 H 0 0 0 0 0 0 3.9756 -1.0851 -2.2030 C 0 0 0 0 0 0 4.6362 -1.0113 -1.1688 O 0 0 0 0 0 0 2.6892 -0.6325 -2.3272 N 0 0 0 0 0 0 1.9548 -0.6925 -3.5104 N 0 0 0 0 0 0 2.0331 -0.0084 -1.1853 C 0 0 1 0 0 0 2.4534 -0.4116 -0.2591 H 0 0 0 0 0 0 2.1753 1.5322 -1.2785 C 0 0 1 0 0 0 1.7359 1.8634 -2.2211 H 0 0 0 0 0 0 1.4120 2.1604 -0.1017 C 0 0 1 0 0 0 1.4515 3.2492 -0.1599 H 0 0 0 0 0 0 -0.0441 1.6709 -0.1019 C 0 0 1 0 0 0 -0.5495 2.0390 -0.9962 H 0 0 0 0 0 0 -0.0821 0.1236 -0.0948 C 0 0 2 0 0 0 0.3544 -0.2540 0.8324 H 0 0 0 0 0 0 0.6715 -0.3363 -1.2152 O 0 0 0 0 0 0 -1.5051 -0.4399 -0.2600 C 0 0 0 0 0 0 -1.5406 -1.7948 0.1522 O 0 0 0 0 0 0 -0.6926 2.2152 1.0330 O 0 0 0 0 0 0 1.9940 1.8014 1.0492 F 0 0 0 0 0 0 3.5225 1.9684 -1.2315 O 0 0 0 0 0 0 1.9204 -1.2880 -5.4992 H 0 0 0 0 0 0 -2.2082 0.1155 0.3624 H 0 0 0 0 0 0 -1.8437 -0.3427 -1.2923 H 0 0 0 0 0 0 -2.3905 -2.1537 -0.0528 H 0 0 0 0 0 0 -0.1678 2.0008 1.7933 H 0 0 0 0 0 0 3.9219 1.6102 -0.4493 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 25 31 1 0 0 0 M END > ZINC01650175 > 10_R_20_8_12_11 > 12_S_25_14_10_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 30.8068 > 0.000110294 > 1 > 10_R_20_8_12_11 > 12_S_25_14_10_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 10_R_20_8_12_11 > 12_S_25_14_10_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > ZINC01650175-459 $$$$ ZINC01650295 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.0654 -1.1681 -0.6829 C 0 0 0 0 0 0 -0.3292 -0.5676 -0.5714 C 0 0 0 0 0 0 -1.3020 -1.2421 -0.8970 O 0 0 0 0 0 0 -0.3890 0.7017 -0.1342 N 0 0 0 0 0 0 -1.5369 1.5099 0.0860 C 0 0 0 0 0 0 -1.3707 2.9098 0.0425 C 0 0 0 0 0 0 -2.4626 3.7685 0.2732 C 0 0 0 0 0 0 -3.7367 3.2401 0.5708 C 0 0 0 0 0 0 -3.9019 1.8385 0.6274 C 0 0 0 0 0 0 -2.8121 0.9798 0.3912 C 0 0 0 0 0 0 -4.7691 4.0855 0.7671 N 0 0 0 0 0 0 -5.8437 4.0734 1.6466 C 0 0 0 0 0 0 -6.6838 5.1719 1.5020 N 0 0 0 0 0 0 -6.5280 5.8798 0.8072 H 0 0 0 0 0 0 -7.7712 5.3267 2.2731 C 0 0 0 0 0 0 -8.5158 6.2942 2.1491 O 0 0 0 0 0 0 -7.9847 4.3592 3.1797 N 0 0 0 0 0 0 -8.7964 4.4527 3.7710 H 0 0 0 0 0 0 -7.2020 3.2724 3.3556 C 0 0 0 0 0 0 -7.4945 2.4458 4.2146 O 0 0 0 0 0 0 -6.0800 3.1529 2.5296 N 0 0 0 0 0 0 1.5724 -1.1441 0.2816 H 0 0 0 0 0 0 1.0044 -2.2076 -1.0073 H 0 0 0 0 0 0 1.6619 -0.6201 -1.4120 H 0 0 0 0 0 0 0.4995 1.1520 0.0113 H 0 0 0 0 0 0 -0.4039 3.3387 -0.1765 H 0 0 0 0 0 0 -2.3008 4.8356 0.2287 H 0 0 0 0 0 0 -4.8651 1.4057 0.8607 H 0 0 0 0 0 0 -2.9756 -0.0859 0.4596 H 0 0 0 0 0 0 -4.6113 4.9323 0.2527 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M END > ZINC01650295 > -89.8533 > 7.70164e-05 > 1 > ZINC01650295-460 $$$$ ZINC01651771 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.7608 -1.4615 -1.2028 C 0 0 0 0 0 0 3.7454 -0.5805 -0.9937 N 0 0 0 0 0 0 3.4790 0.5686 -0.3396 C 0 0 0 0 0 0 2.1598 0.8148 0.1079 C 0 0 0 0 0 0 1.2184 -0.2049 -0.1938 C 0 0 0 0 0 0 1.4746 -1.3747 -0.8483 N 0 0 0 0 0 0 0.0170 0.2474 0.3214 N 0 0 0 0 0 0 0.3130 1.4589 0.9146 C 0 0 0 0 0 0 1.5550 1.8515 0.8043 N 0 0 0 0 0 0 -1.2471 -0.4351 0.3058 C 0 0 2 0 0 0 -1.0799 -1.3637 0.8578 H 0 0 0 0 0 0 -1.9901 -0.7268 -1.0167 C 0 0 2 0 0 0 -1.9404 0.1613 -1.6504 H 0 0 0 0 0 0 -3.2991 -0.6878 -0.2014 C 0 0 1 0 0 0 -3.4429 -1.6663 0.2629 H 0 0 0 0 0 0 -2.5497 0.2339 0.7709 C 0 0 0 0 0 0 -2.8317 0.0507 2.0602 F 0 0 0 0 0 0 -2.6294 1.5229 0.4266 F 0 0 0 0 0 0 -4.5880 -0.2286 -0.8710 C 0 0 0 0 0 0 -5.6531 -0.2988 0.0549 O 0 0 0 0 0 0 -1.6542 -1.9713 -1.8269 C 0 0 0 0 0 0 -2.6396 -2.1359 -2.8263 O 0 0 0 0 0 0 4.4838 1.4244 -0.1391 N 0 0 0 0 0 0 3.0467 -2.3627 -1.7281 H 0 0 0 0 0 0 -0.4212 2.0543 1.4401 H 0 0 0 0 0 0 -4.4954 0.7909 -1.2469 H 0 0 0 0 0 0 -4.8205 -0.8631 -1.7273 H 0 0 0 0 0 0 -6.4530 -0.0500 -0.3838 H 0 0 0 0 0 0 -0.6807 -1.8720 -2.3073 H 0 0 0 0 0 0 -1.6151 -2.8593 -1.1945 H 0 0 0 0 0 0 -2.4096 -2.8876 -3.3530 H 0 0 0 0 0 0 4.2889 2.2836 0.3539 H 0 0 0 0 0 0 5.4055 1.1990 -0.4752 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC01651771 > 10_R_7_16_12_11 > 12_S_21_10_14_13 > 14_R_16_19_12_15 > -2.36218 > 0.000167113 > 1 > 10_R_7_16_12_11 > 12_S_21_10_14_13 > 14_R_16_19_12_15 > 10_R_7_16_12_11 > 12_S_21_10_14_13 > 14_R_16_19_12_15 > ZINC01651771-461 $$$$ ZINC01655534 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.4271 5.7515 0.0283 C 0 0 0 0 0 0 -1.4467 6.1250 0.9615 C 0 0 0 0 0 0 -1.9726 7.2732 1.5698 C 0 0 0 0 0 0 -2.9834 7.1560 2.4359 N 0 0 0 0 0 0 -3.4728 5.9455 2.7002 C 0 0 0 0 0 0 -3.0923 4.7701 2.2110 N 0 0 0 0 0 0 -2.0660 4.9129 1.3346 C 0 0 0 0 0 0 -1.3945 3.9378 0.6210 N 0 0 0 0 0 0 -0.3970 4.4521 -0.1611 N 0 0 0 0 0 0 -1.6745 2.4632 0.6517 C 0 0 2 0 0 0 -2.5481 2.3512 1.2966 H 0 0 0 0 0 0 -0.4287 1.6936 1.1307 C 0 0 2 0 0 0 0.3997 2.3838 1.3008 H 0 0 0 0 0 0 -0.1557 0.7463 -0.0325 C 0 0 1 0 0 0 -0.6642 -0.2084 0.1179 H 0 0 0 0 0 0 -0.7756 1.4674 -1.2298 C 0 0 2 0 0 0 -0.1158 2.2605 -1.5832 H 0 0 0 0 0 0 -1.9449 2.0366 -0.6560 O 0 0 0 0 0 0 -1.1416 0.5360 -2.3915 C 0 0 0 0 0 0 -1.8022 1.4690 -3.7600 Cl 0 0 0 0 0 0 1.2356 0.5455 -0.1817 O 0 0 0 0 0 0 -0.6554 0.9219 2.2905 O 0 0 0 0 0 0 -1.5256 8.5099 1.3477 N 0 0 0 0 0 0 0.2730 6.3866 -0.4949 H 0 0 0 0 0 0 -4.2884 5.9156 3.4076 H 0 0 0 0 0 0 -0.2620 0.0008 -2.7499 H 0 0 0 0 0 0 -1.8883 -0.1998 -2.0933 H 0 0 0 0 0 0 1.6375 1.3821 -0.3699 H 0 0 0 0 0 0 0.0919 0.3488 2.3944 H 0 0 0 0 0 0 -0.8637 8.7199 0.6189 H 0 0 0 0 0 0 -2.0197 9.2845 1.7639 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 23 31 1 0 0 0 M END > ZINC01655534 > 10_S_18_8_12_11 > 12_S_22_10_14_13 > 14_S_21_16_12_15 > 16_S_18_19_14_17 > -69.1112 > 0.000128604 > 1 > 10_S_18_8_12_11 > 12_S_22_10_14_13 > 14_S_21_16_12_15 > 16_S_18_19_14_17 > 10_S_18_8_12_11 > 12_S_22_10_14_13 > 14_S_21_16_12_15 > 16_S_18_19_14_17 > ZINC01655534-462 $$$$ ZINC01657406 3D Structure written by MMmdl. 30 33 0 0 1 0 999 V2000 3.8779 4.9147 -5.1211 C 0 0 0 0 0 0 4.9662 5.6053 -4.7491 N 0 0 0 0 0 0 5.2257 5.7826 -3.4360 C 0 0 0 0 0 0 4.3344 5.2287 -2.4900 C 0 0 0 0 0 0 3.2214 4.5183 -3.0240 C 0 0 0 0 0 0 2.9475 4.3366 -4.3497 N 0 0 0 0 0 0 2.5387 4.0903 -1.9083 N 0 0 0 0 0 0 3.2159 4.5495 -0.8593 C 0 0 0 0 0 0 4.3249 5.2458 -1.1002 N 0 0 0 0 0 0 2.4827 4.1346 0.6600 S 0 0 0 0 0 0 1.1924 3.1397 -0.1844 C 0 0 1 0 0 0 0.2067 3.4525 0.1634 H 0 0 0 0 0 0 1.2893 3.3187 -1.7227 C 0 0 2 0 0 0 0.5062 3.9202 -2.1852 H 0 0 0 0 0 0 1.4558 2.0501 -2.2816 O 0 0 0 0 0 0 2.0732 1.1993 -1.3261 C 0 0 1 0 0 0 3.1396 1.4313 -1.2782 H 0 0 0 0 0 0 1.4175 1.6379 -0.0028 C 0 0 2 0 0 0 2.0667 1.4222 0.8474 H 0 0 0 0 0 0 0.1717 1.0005 0.2271 O 0 0 0 0 0 0 1.8756 -0.2655 -1.7406 C 0 0 0 0 0 0 2.7190 -0.5335 -2.8398 O 0 0 0 0 0 0 6.3101 6.4747 -3.0878 N 0 0 0 0 0 0 3.7324 4.8105 -6.1881 H 0 0 0 0 0 0 0.3209 0.0917 0.4388 H 0 0 0 0 0 0 2.1450 -0.9369 -0.9248 H 0 0 0 0 0 0 0.8360 -0.4629 -2.0063 H 0 0 0 0 0 0 2.5214 0.1136 -3.5047 H 0 0 0 0 0 0 6.4976 6.6042 -2.1036 H 0 0 0 0 0 0 6.9170 6.8473 -3.7994 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 23 29 1 0 0 0 23 30 1 0 0 0 M END > ZINC01657406 > 11_R_10_13_18_12 > 13_S_15_7_11_14 > 16_R_15_18_21_17 > 18_S_20_11_16_19 > 31.6537 > 0.000125175 > 1 > 11_R_10_13_18_12 > 13_S_15_7_11_14 > 16_R_15_18_21_17 > 18_S_20_11_16_19 > 11_R_10_13_18_12 > 13_S_15_7_11_14 > 16_R_15_18_21_17 > 18_S_20_11_16_19 > ZINC01657406-463 $$$$ ZINC01682526 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.1655 1.1873 -2.5661 C 0 0 0 0 0 0 -0.7665 1.6022 -1.2197 C 0 0 0 0 0 0 0.0360 1.0518 -0.0336 C 0 0 0 0 0 0 -0.5401 1.4495 1.2384 N 0 0 0 0 0 0 -0.0732 1.1298 2.4815 C 0 0 0 0 0 0 1.0144 0.3820 2.5616 N 0 0 0 0 0 0 1.4541 0.0811 3.7983 C 0 0 0 0 0 0 0.7922 0.5376 4.9453 C 0 0 0 0 0 0 -0.3538 1.3254 4.7277 C 0 0 0 0 0 0 -0.7796 1.6168 3.4781 N 0 0 0 0 0 0 -1.1251 1.8572 5.9098 C 0 0 0 0 0 0 -2.1329 2.5501 5.7921 O 0 0 0 0 0 0 -0.6443 1.5279 7.1232 N 0 0 0 0 0 0 -1.0800 1.8285 7.9794 H 0 0 0 0 0 0 0.5237 0.7250 7.3318 N 0 0 0 0 0 0 0.7407 0.5768 8.3082 H 0 0 0 0 0 0 1.2619 0.2162 6.3309 C 0 0 0 0 0 0 2.2560 -0.4672 6.5372 O 0 0 0 0 0 0 -0.7503 1.5885 -3.3942 H 0 0 0 0 0 0 0.8557 1.5549 -2.6716 H 0 0 0 0 0 0 -0.1432 0.1020 -2.6699 H 0 0 0 0 0 0 -1.7973 1.2489 -1.1651 H 0 0 0 0 0 0 -0.8056 2.6912 -1.1668 H 0 0 0 0 0 0 0.0753 -0.0379 -0.0722 H 0 0 0 0 0 0 1.0675 1.4051 -0.0740 H 0 0 0 0 0 0 -1.3695 2.0199 1.2454 H 0 0 0 0 0 0 2.3428 -0.5300 3.8606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 M END > ZINC01682526 > -113.056 > 7.91045e-05 > 1 > ZINC01682526-464 $$$$ ZINC01694487 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -2.1800 3.2184 -2.7254 C 0 0 0 0 0 0 -1.0645 3.1889 -1.6754 C 0 0 0 0 0 0 -0.7610 1.8095 -1.2931 N 0 0 2 0 0 0 0.2957 1.5537 0.0315 S 0 0 0 0 0 0 0.5692 0.1120 0.0764 O 0 0 0 0 0 0 1.3850 2.5323 -0.0934 O 0 0 0 0 0 0 -0.7171 1.9934 1.4423 C 0 0 0 0 0 0 -0.2557 2.9483 2.3717 C 0 0 0 0 0 0 -1.0695 3.3010 3.4691 C 0 0 0 0 0 0 -2.3363 2.7010 3.6198 C 0 0 0 0 0 0 -2.7980 1.7461 2.6904 C 0 0 0 0 0 0 -1.9840 1.3936 1.5930 C 0 0 0 0 0 0 -3.3521 3.1489 5.0253 S 0 0 0 0 0 0 -3.6210 4.5914 4.9908 O 0 0 0 0 0 0 -4.4380 2.1685 5.1499 O 0 0 0 0 0 0 -2.3151 2.8746 6.3427 N 0 0 0 0 0 0 -1.8901 2.6864 -3.6321 H 0 0 0 0 0 0 -3.0943 2.7617 -2.3445 H 0 0 0 0 0 0 -2.4177 4.2445 -3.0080 H 0 0 0 0 0 0 -1.3661 3.7538 -0.7921 H 0 0 0 0 0 0 -0.1595 3.6620 -2.0613 H 0 0 0 0 0 0 -0.4210 1.2574 -2.0790 H 0 0 0 0 0 0 0.7159 3.4023 2.2375 H 0 0 0 0 0 0 -0.7372 4.0294 4.1952 H 0 0 0 0 0 0 -3.7707 1.2939 2.8217 H 0 0 0 0 0 0 -2.3171 0.6681 0.8645 H 0 0 0 0 0 0 -2.7048 3.3496 7.1542 H 0 0 0 0 0 0 -2.2595 1.8725 6.5099 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC01694487 > -28.9665 > 9.91703e-05 > 1 > 3_R_4_2_22 > 3_R_4_2_22 > ZINC01694487-465 $$$$ ZINC01698561 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.9532 2.9499 3.3425 C 0 0 0 0 0 0 1.8139 2.6470 2.5987 N 0 0 0 0 0 0 1.5700 3.1573 1.7604 H 0 0 0 0 0 0 1.0423 1.5808 3.0273 C 0 0 0 0 0 0 1.3591 0.8425 4.1288 C 0 0 0 0 0 0 2.5903 1.2170 4.8928 C 0 0 0 0 0 0 3.0933 0.4098 6.2587 S 0 0 0 0 0 0 3.3210 2.2938 4.4108 N 0 0 0 0 0 0 0.3996 -0.1574 4.3040 N 0 0 0 0 0 0 -0.4399 0.0446 3.2879 C 0 0 0 0 0 0 -0.1214 1.0704 2.4730 N 0 0 0 0 0 0 -0.8462 1.5387 1.3070 C 0 0 0 0 0 0 -0.0725 1.2772 0.0049 C 0 0 0 0 0 0 -0.8379 1.7487 -1.2458 C 0 0 0 0 0 0 0.0166 1.6718 -2.5119 C 0 0 0 0 0 0 1.1737 2.0883 -2.4997 O 0 0 0 0 0 0 -0.5497 1.1491 -3.6070 N 0 0 0 0 0 0 0.1686 1.0685 -4.7973 N 0 0 0 0 0 0 3.5341 3.7928 2.9633 H 0 0 0 0 0 0 -1.3137 -0.5727 3.1354 H 0 0 0 0 0 0 -1.0386 2.6049 1.4335 H 0 0 0 0 0 0 -1.8178 1.0435 1.2785 H 0 0 0 0 0 0 0.1456 0.2117 -0.0858 H 0 0 0 0 0 0 0.8963 1.7764 0.0546 H 0 0 0 0 0 0 -1.7501 1.1639 -1.3685 H 0 0 0 0 0 0 -1.1436 2.7884 -1.1253 H 0 0 0 0 0 0 -1.5063 0.8253 -3.6006 H 0 0 0 0 0 0 0.8899 1.7909 -4.7705 H 0 0 0 0 0 0 0.6533 0.1733 -4.8331 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC01698561 > 18.7455 > 8.77084e-05 > 1 > ZINC01698561-466 $$$$ 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 > ZINC01703682-467 $$$$ ZINC01708089 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -2.7862 4.7085 0.7696 C 0 0 0 0 0 0 -3.3233 4.8724 1.9841 N 0 0 0 0 0 0 -3.0460 3.9796 2.9563 C 0 0 0 0 0 0 -2.1916 2.8898 2.6670 C 0 0 0 0 0 0 -1.6980 2.8455 1.3364 C 0 0 0 0 0 0 -1.9686 3.7411 0.3428 N 0 0 0 0 0 0 -0.8953 1.7199 1.2799 N 0 0 0 0 0 0 -0.9650 1.1719 2.5476 C 0 0 0 0 0 0 -1.7067 1.8209 3.4070 N 0 0 0 0 0 0 -0.1450 1.2547 0.1149 C 0 0 1 0 0 0 -0.8191 1.3551 -0.7385 H 0 0 0 0 0 0 1.0954 2.1272 -0.1393 C 0 0 0 0 0 0 1.7801 1.6536 -1.4361 C 0 0 2 0 0 0 1.1217 1.7704 -2.3011 H 0 0 0 0 0 0 2.1461 0.3153 -1.2963 O 0 0 0 0 0 0 1.0506 -0.5761 -1.1080 C 0 0 0 0 0 0 0.3189 -0.2128 0.1965 C 0 0 2 0 0 0 1.0166 -0.3387 1.0261 H 0 0 0 0 0 0 -0.7782 -1.0806 0.4005 O 0 0 0 0 0 0 2.9174 2.4406 -1.6720 O 0 0 0 0 0 0 -3.5956 4.1698 4.1582 N 0 0 0 0 0 0 -3.0487 5.4595 0.0369 H 0 0 0 0 0 0 -0.4526 0.2628 2.8269 H 0 0 0 0 0 0 0.8174 3.1761 -0.2539 H 0 0 0 0 0 0 1.8040 2.0615 0.6875 H 0 0 0 0 0 0 1.4369 -1.5944 -1.0579 H 0 0 0 0 0 0 0.3780 -0.5308 -1.9665 H 0 0 0 0 0 0 -0.4734 -1.9748 0.3551 H 0 0 0 0 0 0 3.3526 2.0946 -2.4364 H 0 0 0 0 0 0 -4.1980 4.9617 4.3103 H 0 0 0 0 0 0 -3.3932 3.5012 4.8867 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC01708089 > 10_S_7_17_12_11 > 13_S_15_20_12_14 > 17_R_19_16_10_18 > -12.5421 > 7.82229e-05 > 1 > 10_S_7_17_12_11 > 13_S_15_20_12_14 > 17_R_19_16_10_18 > 10_S_7_17_12_11 > 13_S_15_20_12_14 > 17_R_19_16_10_18 > ZINC01708089-468 $$$$ ZINC01708166 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 6.9294 -0.0652 -0.0538 C 0 0 0 0 0 0 5.8993 1.0469 -0.2032 C 0 0 0 0 0 0 6.2812 2.1997 -0.4040 O 0 0 0 0 0 0 4.6105 0.6771 -0.1017 N 0 0 0 0 0 0 3.4906 1.4958 -0.2002 C 0 0 0 0 0 0 3.5617 2.8746 -0.4281 N 0 0 0 0 0 0 4.4787 3.2920 -0.5256 H 0 0 0 0 0 0 2.4929 3.6872 -0.5272 C 0 0 0 0 0 0 2.6216 4.8907 -0.7283 O 0 0 0 0 0 0 1.2053 3.0176 -0.3767 C 0 0 0 0 0 0 1.1603 1.6807 -0.1565 C 0 0 0 0 0 0 2.3373 0.9202 -0.0694 N 0 0 0 0 0 0 -0.1422 1.0618 -0.0139 C 0 0 0 0 0 0 -0.3259 -0.1923 0.1972 N 0 0 0 0 0 0 -1.6155 -0.6150 0.3073 N 0 0 0 0 0 0 -1.9950 -1.8935 0.5287 C 0 0 0 0 0 0 -3.5664 -2.3700 0.6565 S 0 0 0 0 0 0 -0.9612 -2.7426 0.6348 N 0 0 0 0 0 0 6.8474 -0.5371 0.9254 H 0 0 0 0 0 0 6.7918 -0.8236 -0.8246 H 0 0 0 0 0 0 7.9386 0.3367 -0.1516 H 0 0 0 0 0 0 4.4300 -0.2994 0.0638 H 0 0 0 0 0 0 0.3089 3.6184 -0.4466 H 0 0 0 0 0 0 -0.9834 1.7527 -0.1003 H 0 0 0 0 0 0 -2.3413 0.0843 0.2159 H 0 0 0 0 0 0 -0.0290 -2.3667 0.5437 H 0 0 0 0 0 0 -1.1464 -3.7195 0.8006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 12 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 M END > ZINC01708166 > -71.8883 > 0.000133113 > 1 > ZINC01708166-469 $$$$ ZINC01715859 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 6.3155 3.1271 2.4781 C 0 0 0 0 0 0 4.8419 3.4451 2.2558 C 0 0 0 0 0 0 3.9403 2.4547 2.0779 C 0 0 0 0 0 0 2.5957 2.6942 1.8707 N 0 0 0 0 0 0 2.1232 4.0261 1.7671 C 0 0 0 0 0 0 0.9497 4.3089 1.5412 O 0 0 0 0 0 0 3.0370 4.9924 1.9552 N 0 0 0 0 0 0 2.6946 5.9363 1.8966 H 0 0 0 0 0 0 4.3600 4.8382 2.2100 C 0 0 0 0 0 0 5.3581 6.1516 2.4466 S 0 0 0 0 0 0 1.6850 1.5160 1.5943 C 0 0 1 0 0 0 2.2719 0.6217 1.8085 H 0 0 0 0 0 0 0.3671 1.5128 2.3897 C 0 0 0 0 0 0 -0.6850 1.6210 1.2959 C 0 0 1 0 0 0 -0.9406 2.6661 1.1161 H 0 0 0 0 0 0 0.0379 1.0403 0.0731 C 0 0 2 0 0 0 0.0435 -0.0506 0.1252 H 0 0 0 0 0 0 1.3630 1.5324 0.2422 O 0 0 0 0 0 0 -0.5250 1.5336 -1.2688 C 0 0 0 0 0 0 -0.0345 0.7407 -2.3360 O 0 0 0 0 0 0 -1.8471 0.8946 1.6514 O 0 0 0 0 0 0 6.9278 3.5722 1.6927 H 0 0 0 0 0 0 6.6534 3.5154 3.4398 H 0 0 0 0 0 0 6.5001 2.0529 2.4718 H 0 0 0 0 0 0 4.2902 1.4329 2.0898 H 0 0 0 0 0 0 0.2966 0.5574 2.9120 H 0 0 0 0 0 0 0.3135 2.3114 3.1295 H 0 0 0 0 0 0 -1.6129 1.4525 -1.2605 H 0 0 0 0 0 0 -0.2793 2.5846 -1.4264 H 0 0 0 0 0 0 -0.3473 1.1018 -3.1509 H 0 0 0 0 0 0 -2.2832 1.3498 2.3562 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC01715859 > 11_R_18_4_13_12 > 14_S_21_16_13_15 > 16_R_18_14_19_17 > 7.64227 > 9.05675e-05 > 1 > 11_R_18_4_13_12 > 14_S_21_16_13_15 > 16_R_18_14_19_17 > 11_R_18_4_13_12 > 14_S_21_16_13_15 > 16_R_18_14_19_17 > ZINC01715859-470 $$$$ ZINC01717769 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.2977 5.0394 -1.0621 C 0 0 0 0 0 0 3.6527 5.7559 -1.0175 C 0 0 2 0 0 0 4.4245 5.1143 -1.4469 H 0 0 0 0 0 0 4.0204 6.1016 0.4342 C 0 0 2 0 0 0 5.0543 6.4492 0.4698 H 0 0 0 0 0 0 3.8604 4.8847 1.3820 C 0 0 2 0 0 0 4.6591 4.1781 1.1476 H 0 0 0 0 0 0 2.6047 4.2356 1.1621 O 0 0 0 0 0 0 2.3897 3.7973 -0.1438 C 0 0 1 0 0 0 3.2256 3.1641 -0.4555 H 0 0 0 0 0 0 1.1764 2.9834 -0.1518 N 0 0 0 0 0 0 1.2557 1.6515 0.1673 C 0 0 0 0 0 0 2.3069 1.0296 0.2889 O 0 0 0 0 0 0 0.0709 1.0265 0.3244 N 0 0 0 0 0 0 0.1017 0.0506 0.5610 H 0 0 0 0 0 0 -1.1448 1.5960 0.2087 C 0 0 0 0 0 0 -2.1815 0.9544 0.3696 O 0 0 0 0 0 0 -1.1528 3.0464 -0.1388 C 0 0 0 0 0 0 -0.0285 3.6658 -0.3037 N 0 0 0 0 0 0 -2.8562 4.0316 -0.3579 Br 0 0 0 0 0 0 3.9559 5.2655 2.8689 C 0 0 0 0 0 0 4.3805 4.1531 3.6376 O 0 0 0 0 0 0 3.2085 7.1958 0.8013 O 0 0 0 0 0 0 3.5799 6.9689 -1.7583 O 0 0 0 0 0 0 2.0494 4.7209 -2.0747 H 0 0 0 0 0 0 1.5054 5.7007 -0.7070 H 0 0 0 0 0 0 4.6832 6.0665 3.0074 H 0 0 0 0 0 0 2.9967 5.6430 3.2263 H 0 0 0 0 0 0 4.2172 4.3403 4.5493 H 0 0 0 0 0 0 3.0755 7.6449 -0.0302 H 0 0 0 0 0 0 3.4294 6.7649 -2.6705 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 24 31 1 0 0 0 M END > ZINC01717769 > 2_R_24_4_1_3 > 4_R_23_6_2_5 > 6_R_8_4_21_7 > 9_R_8_11_1_10 > 25.4198 > 0.000129225 > 1 > 2_R_24_4_1_3 > 4_R_23_6_2_5 > 6_R_8_4_21_7 > 9_R_8_11_1_10 > 2_R_24_4_1_3 > 4_R_23_6_2_5 > 6_R_8_4_21_7 > 9_R_8_11_1_10 > ZINC01717769-471 $$$$ ZINC01719874 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.7669 -5.5937 0.2628 C 0 0 0 0 0 0 -4.9190 -5.7076 -0.4105 N 0 0 0 0 0 0 -5.2775 -4.7380 -1.2741 C 0 0 0 0 0 0 -4.4245 -3.6266 -1.4446 C 0 0 0 0 0 0 -3.2506 -3.6481 -0.6685 C 0 0 0 0 0 0 -2.8607 -4.6133 0.2137 N 0 0 0 0 0 0 -2.6452 -2.4632 -1.0459 N 0 0 0 0 0 0 -3.3958 -1.7937 -1.9746 N 0 0 0 0 0 0 -4.4727 -2.4814 -2.2227 N 0 0 0 0 0 0 -1.3753 -1.9100 -0.5926 C 0 0 1 0 0 0 -0.9827 -2.5690 0.1844 H 0 0 0 0 0 0 -0.3149 -1.7940 -1.7018 C 0 0 0 0 0 0 0.5032 -0.5324 -1.3785 C 0 0 0 0 0 0 -0.0456 0.0208 -0.0534 C 0 0 2 0 0 0 0.5051 -0.4463 0.7656 H 0 0 0 0 0 0 -1.4836 -0.4981 -0.0030 C 0 0 0 0 0 0 0.0647 1.5472 0.0826 C 0 0 0 0 0 0 1.4277 1.9152 0.1026 O 0 0 0 0 0 0 -6.4371 -4.8979 -1.9222 N 0 0 0 0 0 0 -3.5406 -6.4061 0.9385 H 0 0 0 0 0 0 -0.7705 -1.6880 -2.6875 H 0 0 0 0 0 0 0.3138 -2.6846 -1.7343 H 0 0 0 0 0 0 0.3749 0.1986 -2.1781 H 0 0 0 0 0 0 1.5717 -0.7398 -1.3067 H 0 0 0 0 0 0 -1.8914 -0.5007 1.0084 H 0 0 0 0 0 0 -2.1253 0.1337 -0.6191 H 0 0 0 0 0 0 -0.4413 2.0512 -0.7425 H 0 0 0 0 0 0 -0.4086 1.8815 1.0071 H 0 0 0 0 0 0 1.4923 2.8564 0.1699 H 0 0 0 0 0 0 -6.7495 -4.2121 -2.5950 H 0 0 0 0 0 0 -7.0030 -5.7196 -1.7798 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC01719874 > 10_S_7_16_12_11 > 14_R_17_16_13_15 > 1.17395 > 7.3509e-05 > 1 > 10_S_7_16_12_11 > 14_R_17_16_13_15 > 10_S_7_16_12_11 > 14_R_17_16_13_15 > ZINC01719874-472 $$$$ ZINC01720982 3D Structure written by MMmdl. 24 25 0 0 1 0 999 V2000 -8.3916 -1.7847 0.4939 C 0 0 0 0 0 0 -7.3440 -1.0813 -0.3597 C 0 0 0 0 0 0 -7.1240 -1.4954 -1.4928 O 0 0 0 0 0 0 -6.7244 -0.0399 0.2192 N 0 0 0 0 0 0 -5.7231 0.8130 -0.3124 C 0 0 0 0 0 0 -5.2752 0.7551 -1.5732 N 0 0 0 0 0 0 -4.2998 1.7108 -1.8242 N 0 0 0 0 0 0 -4.0355 2.4554 -0.7458 C 0 0 0 0 0 0 -4.9903 2.0641 0.6791 S 0 0 0 0 0 0 -2.8516 3.7470 -0.7187 S 0 0 0 0 0 0 -1.4110 2.8450 -0.1398 C 0 0 0 0 0 0 -0.1113 3.5863 -0.2184 C 0 0 0 0 0 0 -0.0231 4.7392 -0.6392 O 0 0 0 0 0 0 0.9695 2.9026 0.2162 N 0 0 0 0 0 0 1.8569 3.3723 0.1728 H 0 0 0 0 0 0 0.9637 1.6438 0.7017 C 0 0 0 0 0 0 1.9792 1.0776 1.0821 O 0 0 0 0 0 0 -0.2559 1.0563 0.7408 N 0 0 0 0 0 0 -0.3209 0.1077 1.0853 H 0 0 0 0 0 0 -1.4429 1.6363 0.3303 N 0 0 0 0 0 0 -9.1860 -1.0940 0.7766 H 0 0 0 0 0 0 -8.8424 -2.6067 -0.0636 H 0 0 0 0 0 0 -7.9403 -2.1970 1.3962 H 0 0 0 0 0 0 -7.0027 0.1628 1.1640 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 M END > ZINC01720982 > -29.1303 > 0.000117462 > 1 > ZINC01720982-473 $$$$ ZINC01723428 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -4.3784 -0.5549 -0.4915 C 0 0 0 0 0 0 -3.3287 0.2599 -0.5084 N 0 0 0 0 0 0 -2.6630 0.2570 -1.6777 C 0 0 0 0 0 0 -3.0003 -0.5324 -2.8185 C 0 0 0 0 0 0 -4.1240 -1.3343 -2.6345 C 0 0 0 0 0 0 -4.8075 -1.3416 -1.4715 N 0 0 0 0 0 0 -4.6732 -2.3555 -3.9147 Cl 0 0 0 0 0 0 -2.1563 -0.3407 -3.8475 N 0 0 0 0 0 0 -1.2910 0.5742 -3.3530 N 0 0 0 0 0 0 -0.5084 0.9314 -3.8925 H 0 0 0 0 0 0 -1.5457 0.9624 -2.0568 C 0 0 0 0 0 0 -0.7123 1.9763 -1.3399 C 0 0 1 0 0 0 -1.2327 2.9351 -1.3298 H 0 0 0 0 0 0 -0.2649 1.5744 0.0761 C 0 0 1 0 0 0 -0.4896 0.5219 0.2614 H 0 0 0 0 0 0 1.2375 1.8044 0.0516 C 0 0 2 0 0 0 1.4753 2.8437 0.2882 H 0 0 0 0 0 0 1.5736 1.5179 -1.4160 C 0 0 1 0 0 0 1.5546 0.4410 -1.5980 H 0 0 0 0 0 0 0.4876 2.1340 -2.0975 O 0 0 0 0 0 0 2.8844 2.1494 -1.9098 C 0 0 0 0 0 0 3.2523 1.5688 -3.1464 O 0 0 0 0 0 0 1.8588 0.9203 0.9692 O 0 0 0 0 0 0 -0.8302 2.3807 1.0861 O 0 0 0 0 0 0 -4.9462 -0.5835 0.4274 H 0 0 0 0 0 0 2.7833 3.2312 -2.0085 H 0 0 0 0 0 0 3.6869 1.9605 -1.1960 H 0 0 0 0 0 0 3.9948 2.0359 -3.5003 H 0 0 0 0 0 0 2.7962 1.0306 0.9218 H 0 0 0 0 0 0 -0.5175 2.0352 1.9099 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 8 2 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 23 29 1 0 0 0 24 30 1 0 0 0 M END > ZINC01723428 > 12_S_20_14_11_13 > 14_S_24_16_12_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > -6.07208 > 0.000123441 > 1 > 12_S_20_14_11_13 > 14_S_24_16_12_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_14_11_13 > 14_S_24_16_12_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC01723428-474 $$$$ ZINC01723733 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 -3.2246 0.1270 -1.1661 C 0 0 0 0 0 0 -2.7018 0.5566 0.0647 C 0 0 0 0 0 0 -3.2099 0.0606 1.2797 C 0 0 0 0 0 0 -4.2537 -0.8842 1.2681 C 0 0 0 0 0 0 -4.7954 -1.3356 0.0430 C 0 0 0 0 0 0 -4.2692 -0.8114 -1.1631 C 0 0 0 0 0 0 -4.9068 -1.3899 -2.7161 S 0 0 0 0 0 0 -5.9736 -0.4803 -3.1563 O 0 0 0 0 0 0 -3.7864 -1.7348 -3.6022 O 0 0 0 0 0 0 -5.6447 -2.8422 -2.2198 N 0 0 1 0 0 0 -6.5602 -2.7234 -1.0928 C 0 0 0 0 0 0 -5.7863 -2.2584 0.0530 N 0 0 0 0 0 0 -4.9239 -1.5496 2.9242 Br 0 0 0 0 0 0 -1.3695 1.7405 0.0927 S 0 0 0 0 0 0 -1.3257 2.4031 1.4016 O 0 0 0 0 0 0 -1.4121 2.5063 -1.1583 O 0 0 0 0 0 0 0.0017 0.7465 -0.0079 N 0 0 0 0 0 0 -2.8339 0.5048 -2.1002 H 0 0 0 0 0 0 -2.7931 0.4042 2.2156 H 0 0 0 0 0 0 -6.0741 -3.2842 -3.0316 H 0 0 0 0 0 0 -7.3625 -2.0210 -1.3308 H 0 0 0 0 0 0 -7.0096 -3.6939 -0.8774 H 0 0 0 0 0 0 -6.1168 -2.5440 0.9683 H 0 0 0 0 0 0 0.1361 0.4644 -0.9767 H 0 0 0 0 0 0 0.8047 1.2799 0.3199 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 14 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 22 1 0 0 0 12 23 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 M END > ZINC01723733 > -73.8227 > 6.87212e-05 > 1 > 10_R_7_11_20 > 10_R_7_11_20 > ZINC01723733-475 $$$$ ZINC01726285 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 1.2846 1.3397 -0.0137 C 0 0 0 0 0 0 -0.2325 1.1646 -0.0377 C 0 0 2 0 0 0 -0.4757 0.1030 -0.1137 H 0 0 0 0 0 0 -0.6354 1.8743 -1.3297 C 0 0 2 0 0 0 -1.4436 1.3435 -1.8356 H 0 0 0 0 0 0 0.6656 1.9282 -2.1574 C 0 0 1 0 0 0 1.0022 2.9596 -2.2763 H 0 0 0 0 0 0 1.6358 1.2194 -1.3811 O 0 0 0 0 0 0 0.5988 1.2614 -3.4990 C 0 0 0 0 0 0 -0.2193 1.4201 -4.5821 C 0 0 0 0 0 0 0.2391 0.4828 -5.5617 C 0 0 0 0 0 0 1.2887 -0.2083 -5.1121 N 0 0 0 0 0 0 1.4942 0.2822 -3.8688 N 0 0 0 0 0 0 2.2423 -0.0377 -3.2644 H 0 0 0 0 0 0 -0.3813 0.3067 -6.9226 C 0 0 0 0 0 0 -1.3833 0.8914 -7.3173 O 0 0 0 0 0 0 0.2705 -0.5640 -7.6810 N 0 0 0 0 0 0 -1.7989 2.7941 -4.7062 I 0 0 0 0 0 0 -1.0737 3.1647 -0.9571 O 0 0 0 0 0 0 -0.8701 1.7438 1.0991 O 0 0 0 0 0 0 1.5639 2.3339 0.3409 H 0 0 0 0 0 0 1.7903 0.5966 0.6032 H 0 0 0 0 0 0 1.0798 -0.9899 -7.2505 H 0 0 0 0 0 0 -0.0464 -0.7656 -8.6119 H 0 0 0 0 0 0 -1.2559 3.0593 -0.0228 H 0 0 0 0 0 0 -0.6152 1.2580 1.8712 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 23 1 0 0 0 17 24 1 0 0 0 19 25 1 0 0 0 20 26 1 0 0 0 M END > ZINC01726285 > 2_R_20_4_1_3 > 4_S_19_2_6_5 > 6_S_8_4_9_7 > 19.4829 > 9.07362e-05 > 1 > 2_R_20_4_1_3 > 4_S_19_2_6_5 > 6_S_8_4_9_7 > 2_R_20_4_1_3 > 4_S_19_2_6_5 > 6_S_8_4_9_7 > ZINC01726285-476 $$$$ ZINC01736614 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -0.7378 5.7284 -1.0566 C 0 0 0 0 0 0 -2.4712 5.2400 -0.8472 S 0 0 0 0 0 0 -2.4693 3.4979 -0.5787 C 0 0 0 0 0 0 -1.2768 2.8960 -0.6173 N 0 0 0 0 0 0 -1.3285 1.5858 -0.4067 C 0 0 0 0 0 0 -2.5068 0.8483 -0.1666 C 0 0 0 0 0 0 -3.7037 1.6372 -0.1610 C 0 0 0 0 0 0 -3.6694 2.9612 -0.3687 N 0 0 0 0 0 0 -4.8939 1.0317 0.0554 N 0 0 0 0 0 0 -4.8972 -0.2961 0.2595 C 0 0 0 0 0 0 -3.6991 -1.0781 0.2553 C 0 0 0 0 0 0 -2.4994 -0.4907 0.0378 N 0 0 0 0 0 0 -3.6706 -2.5824 0.4854 C 0 0 0 0 0 0 -4.6749 -3.2881 0.5315 O 0 0 0 0 0 0 -2.4606 -3.1111 0.6522 N 0 0 0 0 0 0 -6.1242 -0.7957 0.4697 N 0 0 0 0 0 0 -0.1402 0.9670 -0.4431 N 0 0 0 0 0 0 -0.1635 5.4703 -0.1668 H 0 0 0 0 0 0 -0.3013 5.2132 -1.9123 H 0 0 0 0 0 0 -0.6647 6.8028 -1.2207 H 0 0 0 0 0 0 -1.6807 -2.4732 0.5994 H 0 0 0 0 0 0 -2.3624 -4.0984 0.8145 H 0 0 0 0 0 0 -6.2596 -1.7986 0.5571 H 0 0 0 0 0 0 -6.9463 -0.2154 0.3939 H 0 0 0 0 0 0 -0.1286 -0.0407 -0.4739 H 0 0 0 0 0 0 0.6656 1.4597 -0.7941 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 21 1 0 0 0 15 22 1 0 0 0 16 23 1 0 0 0 16 24 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 M END > ZINC01736614 > -15.8099 > 6.96357e-05 > 1 > ZINC01736614-477 $$$$ ZINC01842485 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 4.9577 -4.0354 2.4104 C 0 0 0 0 0 0 6.1786 -3.3540 2.6116 N 0 0 0 0 0 0 6.9703 -3.8454 2.9895 H 0 0 0 0 0 0 6.3752 -2.0509 2.3274 C 0 0 0 0 0 0 7.4536 -1.4934 2.5146 O 0 0 0 0 0 0 5.1628 -1.3914 1.7749 C 0 0 0 0 0 0 4.0361 -2.1568 1.6291 C 0 0 0 0 0 0 3.8688 -3.4959 1.9269 N 0 0 0 0 0 0 3.0570 -1.3175 1.1042 N 0 0 0 0 0 0 3.6660 -0.1220 0.9654 C 0 0 0 0 0 0 4.9423 -0.0869 1.3508 N 0 0 0 0 0 0 1.6839 -1.6770 0.7684 C 0 0 2 0 0 0 1.4124 -2.5468 1.3674 H 0 0 0 0 0 0 1.5377 -1.9631 -0.7382 C 0 0 0 0 0 0 1.1233 -0.4064 -1.5239 S 0 0 0 0 0 0 0.1992 -0.0538 -0.0207 C 0 0 1 0 0 0 -0.7597 -0.5667 -0.1109 H 0 0 0 0 0 0 0.8413 -0.6092 1.1187 O 0 0 0 0 0 0 -0.0624 1.4465 0.2098 C 0 0 0 0 0 0 1.1226 2.2138 0.0826 O 0 0 0 0 0 0 5.0024 -5.0860 2.7021 H 0 0 0 0 0 0 3.1596 0.7437 0.5664 H 0 0 0 0 0 0 2.4421 -2.4133 -1.1499 H 0 0 0 0 0 0 0.7109 -2.6598 -0.8803 H 0 0 0 0 0 0 -0.7802 1.8063 -0.5283 H 0 0 0 0 0 0 -0.5066 1.6067 1.1929 H 0 0 0 0 0 0 0.9148 3.1257 0.2136 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 26 1 0 0 0 20 27 1 0 0 0 M END > ZINC01842485 > 12_S_18_9_14_13 > 16_R_15_18_19_17 > 24.5317 > 0.000153921 > 1 > 12_S_18_9_14_13 > 16_R_15_18_19_17 > 12_S_18_9_14_13 > 16_R_15_18_19_17 > ZINC01842485-478 $$$$ ZINC01842485 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 4.0777 -2.6241 3.5009 C 0 0 0 0 0 0 5.2702 -2.0972 3.6070 N 0 0 0 0 0 0 2.3153 -2.8763 2.3275 H 0 0 0 0 0 0 5.8171 -1.3598 2.5330 C 0 0 0 0 0 0 6.9315 -0.8414 2.5741 O 0 0 0 0 0 0 4.9673 -1.2236 1.3012 C 0 0 0 0 0 0 3.7464 -1.8181 1.2953 C 0 0 0 0 0 0 3.2652 -2.5302 2.3750 N 0 0 0 0 0 0 3.1314 -1.5717 0.0792 N 0 0 0 0 0 0 4.0383 -0.8088 -0.5730 C 0 0 0 0 0 0 5.1782 -0.5749 0.0868 N 0 0 0 0 0 0 1.8307 -2.0859 -0.3531 C 0 0 2 0 0 0 1.9412 -3.1684 -0.4255 H 0 0 0 0 0 0 1.2992 -1.5029 -1.6729 C 0 0 0 0 0 0 0.5276 0.0677 -1.2781 S 0 0 0 0 0 0 0.2954 -0.5069 0.4214 C 0 0 1 0 0 0 -0.7767 -0.6456 0.5654 H 0 0 0 0 0 0 0.8736 -1.7960 0.6301 O 0 0 0 0 0 0 0.7797 0.5021 1.4851 C 0 0 0 0 0 0 2.0549 1.0363 1.1780 O 0 0 0 0 0 0 3.6363 -3.1870 4.3255 H 0 0 0 0 0 0 3.8753 -0.4206 -1.5667 H 0 0 0 0 0 0 2.0700 -1.4248 -2.4391 H 0 0 0 0 0 0 0.5245 -2.1725 -2.0482 H 0 0 0 0 0 0 0.0761 1.3340 1.5357 H 0 0 0 0 0 0 0.7953 0.0384 2.4720 H 0 0 0 0 0 0 2.2930 1.6746 1.8335 H 0 0 0 0 0 0 1 21 1 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 2 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 26 1 0 0 0 20 27 1 0 0 0 M END > ZINC01842485 > 12_S_18_9_14_13 > 16_R_15_18_19_17 > 34.3499 > 0.000139361 > 1 > 12_S_18_9_14_13 > 16_R_15_18_19_17 > 12_S_18_9_14_13 > 16_R_15_18_19_17 > ZINC01842485-479 $$$$ ZINC01842485 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 5.0354 -4.0097 2.4015 C 0 0 0 0 0 0 6.1829 -3.3605 2.6157 N 0 0 0 0 0 0 7.2388 -0.4480 2.2859 H 0 0 0 0 0 0 6.2565 -2.0435 2.3434 C 0 0 0 0 0 0 7.4056 -1.3452 2.5422 O 0 0 0 0 0 0 5.1220 -1.3859 1.8411 C 0 0 0 0 0 0 3.9743 -2.2003 1.6672 C 0 0 0 0 0 0 3.8787 -3.5326 1.9306 N 0 0 0 0 0 0 3.0019 -1.3438 1.1702 N 0 0 0 0 0 0 3.6189 -0.1432 1.0825 C 0 0 0 0 0 0 4.8973 -0.0742 1.4684 N 0 0 0 0 0 0 1.6363 -1.6883 0.8118 C 0 0 2 0 0 0 1.3411 -2.5476 1.4176 H 0 0 0 0 0 0 1.5195 -1.9927 -0.6941 C 0 0 0 0 0 0 1.1951 -0.4278 -1.5054 S 0 0 0 0 0 0 0.2162 -0.0451 -0.0448 C 0 0 1 0 0 0 -0.7468 -0.5438 -0.1660 H 0 0 0 0 0 0 0.8109 -0.5957 1.1227 O 0 0 0 0 0 0 -0.0279 1.4616 0.1590 C 0 0 0 0 0 0 1.1789 2.2026 0.0904 O 0 0 0 0 0 0 5.0456 -5.0637 2.6398 H 0 0 0 0 0 0 3.1001 0.7288 0.7109 H 0 0 0 0 0 0 2.4130 -2.4883 -1.0761 H 0 0 0 0 0 0 0.6669 -2.6548 -0.8498 H 0 0 0 0 0 0 -0.6966 1.8277 -0.6211 H 0 0 0 0 0 0 -0.5225 1.6416 1.1143 H 0 0 0 0 0 0 0.9740 3.1241 0.1357 H 0 0 0 0 0 0 1 21 1 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 2 4 2 0 0 0 3 5 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 26 1 0 0 0 20 27 1 0 0 0 M END > ZINC01842485 > 12_S_18_9_14_13 > 16_R_15_18_19_17 > -36.3079 > 0.000123726 > 1 > 12_S_18_9_14_13 > 16_R_15_18_19_17 > 12_S_18_9_14_13 > 16_R_15_18_19_17 > ZINC01842485-480 $$$$ 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 > ZINC01856856-481 $$$$ ZINC01862474 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.1143 -0.0251 0.0507 C 0 0 0 0 0 0 0.0223 1.3097 0.0324 N 0 0 0 0 0 0 1.1479 2.0500 -0.0306 C 0 0 0 0 0 0 2.4012 1.3951 -0.0758 C 0 0 0 0 0 0 2.3432 -0.0241 -0.0486 C 0 0 0 0 0 0 1.2128 -0.7854 0.0141 N 0 0 0 0 0 0 3.6631 -0.4415 -0.0999 N 0 0 0 0 0 0 4.4043 0.7225 -0.1563 C 0 0 0 0 0 0 3.7166 1.8339 -0.1439 N 0 0 0 0 0 0 4.1591 -1.8112 -0.1023 C 0 0 2 0 0 0 3.3090 -2.4908 -0.0114 H 0 0 0 0 0 0 5.1393 -2.1117 1.0333 C 0 0 0 0 0 0 5.8753 -3.3732 0.5732 C 0 0 0 0 0 0 5.8123 -3.3808 -0.9697 C 0 0 1 0 0 0 5.3371 -4.3026 -1.3127 H 0 0 0 0 0 0 4.9404 -2.1781 -1.3686 C 0 0 0 0 0 0 7.1360 -3.2578 -1.5644 N 0 0 1 0 0 0 7.8174 -4.5095 -1.2938 O 0 0 0 0 0 0 1.0240 3.3793 -0.0481 N 0 0 0 0 0 0 -0.8253 -0.5585 0.1019 H 0 0 0 0 0 0 5.4844 0.7207 -0.2090 H 0 0 0 0 0 0 5.8615 -1.3036 1.1502 H 0 0 0 0 0 0 4.6381 -2.2479 1.9924 H 0 0 0 0 0 0 6.8898 -3.4061 0.9717 H 0 0 0 0 0 0 5.3592 -4.2565 0.9515 H 0 0 0 0 0 0 4.2762 -2.4118 -2.2017 H 0 0 0 0 0 0 5.5648 -1.3396 -1.6799 H 0 0 0 0 0 0 7.1185 -3.2303 -2.5786 H 0 0 0 0 0 0 8.5825 -4.2340 -0.8050 H 0 0 0 0 0 0 0.1073 3.7937 -0.0133 H 0 0 0 0 0 0 1.8635 3.9376 -0.0945 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC01862474 > 10_R_7_16_12_11 > 14_S_17_16_13_15 > 12.1817 > 9.84877e-05 > 1 > 10_R_7_16_12_11 > 14_S_17_16_13_15 > 17_S_18_14_28 > 10_R_7_16_12_11 > 14_S_17_16_13_15 > 17_S_18_14_28 > ZINC01862474-482 $$$$ ZINC01865752 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.7967 3.7237 -3.2440 C 0 0 0 0 0 0 0.9268 4.8996 -3.5889 C 0 0 0 0 0 0 1.0133 5.5844 -5.0993 S 0 0 0 0 0 0 0.1090 5.3181 -2.5864 N 0 0 0 0 0 0 -0.4769 6.1140 -2.7710 H 0 0 0 0 0 0 0.0110 4.7875 -1.3521 C 0 0 0 0 0 0 -0.7472 5.2565 -0.5105 O 0 0 0 0 0 0 0.8340 3.6504 -1.1243 N 0 0 0 0 0 0 1.7493 3.1514 -2.0872 N 0 0 0 0 0 0 0.9191 3.0565 0.2570 C 0 0 1 0 0 0 0.1177 3.4931 0.8574 H 0 0 0 0 0 0 0.8478 1.5185 0.2192 C 0 0 1 0 0 0 0.6335 1.1501 -0.7852 H 0 0 0 0 0 0 2.2421 1.1095 0.6846 C 0 0 1 0 0 0 2.8923 0.9701 -0.1808 H 0 0 0 0 0 0 2.7049 2.3225 1.5023 C 0 0 2 0 0 0 2.2488 2.2993 2.4944 H 0 0 0 0 0 0 2.1660 3.4130 0.7695 O 0 0 0 0 0 0 4.2330 2.4602 1.5925 C 0 0 0 0 0 0 4.5849 3.3444 2.6403 O 0 0 0 0 0 0 2.1758 -0.0760 1.4626 O 0 0 0 0 0 0 -0.1303 0.9992 1.1062 O 0 0 0 0 0 0 2.4901 3.3462 -3.9970 H 0 0 0 0 0 0 4.6790 1.4884 1.8098 H 0 0 0 0 0 0 4.6481 2.8032 0.6440 H 0 0 0 0 0 0 5.5194 3.4840 2.6247 H 0 0 0 0 0 0 1.6260 0.1340 2.2074 H 0 0 0 0 0 0 -0.0735 0.0553 1.0409 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 25 1 0 0 0 20 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 M END > ZINC01865752 > 10_R_18_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 27.8549 > 8.87697e-05 > 1 > 10_R_18_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 10_R_18_8_12_11 > 12_R_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > ZINC01865752-483 $$$$ ZINC01893719 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.7815 -2.0224 -2.0088 C 0 0 0 0 0 0 -1.7754 -1.2473 -1.1587 C 0 0 0 0 0 0 -1.5024 -0.4593 -0.1021 C 0 0 0 0 0 0 -0.1448 -0.1768 0.5113 C 0 0 0 0 0 0 0.0550 1.2164 0.5963 O 0 0 0 0 0 0 -0.8890 -3.4605 -1.7727 N 0 0 0 0 0 0 -0.0506 -4.1481 -0.8613 C 0 0 0 0 0 0 -0.3594 -5.5023 -0.8147 C 0 0 0 0 0 0 0.3745 -6.3196 0.0411 C 0 0 0 0 0 0 0.1031 -7.6508 0.1226 O 0 0 0 0 0 0 1.3547 -5.7917 0.7945 N 0 0 0 0 0 0 -0.6027 -7.8810 -0.4624 H 0 0 0 0 0 0 1.5717 -4.4915 0.6732 C 0 0 0 0 0 0 0.9341 -3.6255 -0.0978 N 0 0 0 0 0 0 2.5699 -3.9817 1.4347 N 0 0 0 0 0 0 -1.6618 -5.9667 -1.8626 S 0 0 0 0 0 0 -1.8392 -4.2584 -2.4179 C 0 0 0 0 0 0 -2.6884 -3.9122 -3.2346 O 0 0 0 0 0 0 -0.9898 -1.8071 -3.0580 H 0 0 0 0 0 0 0.2436 -1.6968 -1.8456 H 0 0 0 0 0 0 -2.8096 -1.3547 -1.4572 H 0 0 0 0 0 0 -2.3302 0.0311 0.3907 H 0 0 0 0 0 0 0.6723 -0.6279 -0.0486 H 0 0 0 0 0 0 -0.1176 -0.6051 1.5141 H 0 0 0 0 0 0 0.9180 1.3854 0.9446 H 0 0 0 0 0 0 2.6733 -2.9836 1.4994 H 0 0 0 0 0 0 2.9783 -4.5756 2.1388 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 25 1 0 0 0 6 17 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 11 2 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 13 15 1 0 0 0 13 14 2 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 M END > ZINC01893719 > -125.236 > 0.000121953 > 1 > ZINC01893719-484 $$$$ ZINC01894438 3D Structure written by MMmdl. 24 25 0 0 1 0 999 V2000 1.1999 1.3175 0.0622 C 0 0 0 0 0 0 -0.1922 0.8927 0.0230 N 0 0 0 0 0 0 -1.2240 1.7408 -0.0650 C 0 0 0 0 0 0 -1.0715 2.9591 -0.1022 O 0 0 0 0 0 0 -2.5844 1.1651 -0.0656 C 0 0 0 0 0 0 -3.7942 1.7911 0.1462 C 0 0 0 0 0 0 -4.9063 0.9030 0.0454 C 0 0 0 0 0 0 -6.3270 0.9633 0.1619 C 0 0 0 0 0 0 -6.9239 -0.2599 -0.0476 C 0 0 0 0 0 0 -5.7646 -1.5277 -0.3955 S 0 0 0 0 0 0 -4.4962 -0.3571 -0.2462 C 0 0 0 0 0 0 -2.7846 -0.5494 -0.4171 S 0 0 0 0 0 0 -8.6639 -0.5996 0.0058 S 0 0 0 0 0 0 -8.8784 -1.7873 0.8411 O 0 0 0 0 0 0 -9.3333 0.6780 0.2814 O 0 0 0 0 0 0 -9.0572 -1.0168 -1.5905 N 0 0 0 0 0 0 1.3828 1.9586 0.9261 H 0 0 0 0 0 0 1.8610 0.4537 0.1297 H 0 0 0 0 0 0 1.4574 1.8779 -0.8380 H 0 0 0 0 0 0 -0.3926 -0.0943 0.0698 H 0 0 0 0 0 0 -3.9008 2.8437 0.3654 H 0 0 0 0 0 0 -6.8633 1.8725 0.3915 H 0 0 0 0 0 0 -9.0964 -0.1664 -2.1464 H 0 0 0 0 0 0 -9.9598 -1.4858 -1.5800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 23 1 0 0 0 16 24 1 0 0 0 M END > ZINC01894438 > -40.3577 > 0.000136061 > 1 > ZINC01894438-485 $$$$ ZINC01915737 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -4.7062 2.8536 4.1204 C 0 0 0 0 0 0 -4.2582 2.4280 2.8542 C 0 0 0 0 0 0 -2.8849 2.2911 2.5707 C 0 0 0 0 0 0 -1.9621 2.6006 3.6126 C 0 0 0 0 0 0 -2.4013 3.0270 4.8787 C 0 0 0 0 0 0 -3.7768 3.1573 5.1456 C 0 0 0 0 0 0 -4.1215 3.5793 6.4092 O 0 0 0 0 0 0 -5.5001 3.7461 6.7176 C 0 0 0 0 0 0 -5.6251 4.2445 8.1641 C 0 0 0 0 0 0 -5.5271 5.6553 8.2079 O 0 0 0 0 0 0 -0.3151 2.3623 3.0359 S 0 0 0 0 0 0 -0.9976 1.8650 1.4848 C 0 0 0 0 0 0 -2.3321 1.8895 1.3629 N 0 0 0 0 0 0 0.0617 1.3893 0.1344 S 0 0 0 0 0 0 -0.0225 -0.0720 0.0114 O 0 0 0 0 0 0 1.3390 2.0948 0.3027 O 0 0 0 0 0 0 -0.7305 2.0600 -1.2100 N 0 0 0 0 0 0 -5.7702 2.9407 4.2807 H 0 0 0 0 0 0 -4.9742 2.1995 2.0804 H 0 0 0 0 0 0 -1.6833 3.2587 5.6510 H 0 0 0 0 0 0 -5.9918 4.4354 6.0287 H 0 0 0 0 0 0 -5.9949 2.7772 6.6339 H 0 0 0 0 0 0 -6.5986 3.9641 8.5680 H 0 0 0 0 0 0 -4.8676 3.7834 8.7995 H 0 0 0 0 0 0 -5.4461 5.9298 9.1087 H 0 0 0 0 0 0 -1.6715 1.6715 -1.2252 H 0 0 0 0 0 0 -0.7444 3.0702 -1.1046 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC01915737 > -26.5397 > 0.00010953 > 1 > ZINC01915737-486 $$$$ ZINC01920968 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -4.1414 0.9700 0.1185 C 0 0 0 0 0 0 -4.7735 1.0261 1.3815 C 0 0 0 0 0 0 -3.9818 1.2659 2.5288 C 0 0 0 0 0 0 -2.5846 1.4414 2.4264 C 0 0 0 0 0 0 -1.9610 1.3713 1.1609 C 0 0 0 0 0 0 -2.7488 1.1487 0.0121 C 0 0 0 0 0 0 -2.0507 1.0913 -1.3289 C 0 0 0 0 0 0 -0.7525 1.6614 -1.2578 O 0 0 0 0 0 0 -0.0307 1.1757 -0.1703 C 0 0 0 0 0 0 -0.5992 1.5401 1.0523 O 0 0 0 0 0 0 -1.7716 1.6870 3.6856 C 0 0 0 0 0 0 -1.5572 0.1188 4.5799 S 0 0 0 0 0 0 -0.6314 0.7060 5.9557 C 0 0 0 0 0 0 -0.1980 -0.1314 6.9060 N 0 0 0 0 0 0 -0.3349 -1.1252 6.9489 H 0 0 0 0 0 0 0.4397 0.6842 7.7468 C 0 0 0 0 0 0 0.4255 1.9601 7.3772 N 0 0 0 0 0 0 -0.2853 1.9769 6.1894 N 0 0 0 0 0 0 1.0436 0.1983 8.8852 N 0 0 0 0 0 0 -6.2339 0.8370 1.5001 N 0 3 0 0 0 0 -6.8732 0.6171 0.4762 O 0 0 0 0 0 0 -6.7391 0.9061 2.6160 O 0 5 0 0 0 0 -4.7265 0.7925 -0.7723 H 0 0 0 0 0 0 -4.4495 1.3094 3.5022 H 0 0 0 0 0 0 -2.6341 1.6271 -2.0782 H 0 0 0 0 0 0 -1.9815 0.0515 -1.6516 H 0 0 0 0 0 0 0.0636 0.0891 -0.2242 H 0 0 0 0 0 0 0.9724 1.6014 -0.2119 H 0 0 0 0 0 0 -0.7972 2.1160 3.4490 H 0 0 0 0 0 0 -2.2903 2.4062 4.3206 H 0 0 0 0 0 0 1.0436 -0.7711 9.1579 H 0 0 0 0 0 0 1.5143 0.8485 9.4989 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC01920968 > -28.4523 > 6.54712e-05 > 1 > ZINC01920968-487 $$$$ ZINC01921085 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -0.7360 3.1856 1.4227 C 0 0 0 0 0 0 -0.9811 3.7507 0.2112 C 0 0 0 0 0 0 -0.2702 3.3449 -0.9040 N 0 0 0 0 0 0 -0.4610 3.7742 -1.8072 H 0 0 0 0 0 0 0.7090 2.3610 -0.8451 C 0 0 0 0 0 0 1.3316 2.0102 -1.8393 O 0 0 0 0 0 0 0.9435 1.7974 0.3999 N 0 0 0 0 0 0 1.6511 1.0821 0.4585 H 0 0 0 0 0 0 0.2784 2.1422 1.5743 C 0 0 0 0 0 0 0.5651 1.5781 2.6272 O 0 0 0 0 0 0 -1.9651 4.7474 0.1225 N 0 0 0 0 0 0 -2.3631 5.4310 -0.9663 C 0 0 0 0 0 0 -1.8883 5.2607 -2.0889 O 0 0 0 0 0 0 -3.4671 6.4696 -0.7668 C 0 0 0 0 0 0 -4.0783 6.6165 0.9502 S 0 0 0 0 0 0 -5.2817 7.8732 0.6995 C 0 0 0 0 0 0 -6.0219 8.3351 1.7130 N 0 0 0 0 0 0 -5.9993 8.0554 2.6788 H 0 0 0 0 0 0 -6.7923 9.2545 1.1212 C 0 0 0 0 0 0 -6.5685 9.3815 -0.1856 N 0 0 0 0 0 0 -5.5678 8.4661 -0.4639 N 0 0 0 0 0 0 -1.2842 3.4935 2.3015 H 0 0 0 0 0 0 -2.4462 4.9956 0.9764 H 0 0 0 0 0 0 -3.0883 7.4375 -1.0976 H 0 0 0 0 0 0 -4.2991 6.2129 -1.4238 H 0 0 0 0 0 0 -7.5296 9.8430 1.6486 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 M END > ZINC01921085 > -62.1644 > 0.00016751 > 1 > ZINC01921085-488 $$$$ ZINC01994152 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.3669 -0.7311 -0.0379 C 0 0 0 0 0 0 0.1052 -0.1049 -0.0155 C 0 0 0 0 0 0 0.0065 1.2978 0.0130 C 0 0 0 0 0 0 1.1871 2.0837 -0.0064 C 0 0 0 0 0 0 2.4456 1.4537 -0.0170 C 0 0 0 0 0 0 2.5530 0.0438 -0.0340 C 0 0 0 0 0 0 3.9102 -0.5769 -0.0514 C 0 0 0 0 0 0 4.9462 0.0897 -0.0549 O 0 0 0 0 0 0 3.9776 -2.1077 -0.0649 C 0 0 0 0 0 0 5.6778 -2.7669 -0.0788 S 0 0 0 0 0 0 5.2808 -4.4752 -0.0921 C 0 0 0 0 0 0 6.2365 -5.4113 -0.1052 N 0 0 0 0 0 0 7.2301 -5.2646 -0.1088 H 0 0 0 0 0 0 5.5343 -6.5454 -0.1118 C 0 0 0 0 0 0 4.2175 -6.3660 -0.1037 N 0 0 0 0 0 0 4.0470 -4.9925 -0.0906 N 0 0 0 0 0 0 6.1646 -7.7697 -0.1258 N 0 0 0 0 0 0 1.1309 3.4586 -0.0059 O 0 0 0 0 0 0 -0.1417 3.9950 -0.3493 C 0 0 0 0 0 0 -1.2385 3.2505 0.4277 C 0 0 0 0 0 0 -1.2407 1.8781 0.0503 O 0 0 0 0 0 0 1.3953 -1.8108 -0.0542 H 0 0 0 0 0 0 -0.7951 -0.7019 -0.0115 H 0 0 0 0 0 0 3.3359 2.0673 -0.0206 H 0 0 0 0 0 0 3.4602 -2.4904 0.8148 H 0 0 0 0 0 0 3.4518 -2.4751 -0.9461 H 0 0 0 0 0 0 7.1644 -7.8921 -0.1319 H 0 0 0 0 0 0 5.5992 -8.6071 -0.1305 H 0 0 0 0 0 0 -0.1552 5.0569 -0.1035 H 0 0 0 0 0 0 -0.3020 3.9097 -1.4251 H 0 0 0 0 0 0 -1.0797 3.3389 1.5035 H 0 0 0 0 0 0 -2.2169 3.6784 0.2090 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC01994152 > -22.1692 > 0.000105243 > 1 > ZINC01994152-489 $$$$ ZINC02004499 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 0.1249 1.1524 0.0162 C 0 0 0 0 0 0 -0.6798 1.5244 1.2411 C 0 0 0 0 0 0 -1.1173 0.5705 2.0039 N 0 0 0 0 0 0 -1.8449 0.8546 3.1765 C 0 0 0 0 0 0 -2.0352 -0.1901 4.1062 C 0 0 0 0 0 0 -2.7514 0.0179 5.3048 C 0 0 0 0 0 0 -3.2912 1.2993 5.5827 C 0 0 0 0 0 0 -3.1187 2.3520 4.6638 C 0 0 0 0 0 0 -2.4112 2.1194 3.4742 C 0 0 0 0 0 0 -2.2041 3.4450 2.3102 S 0 0 0 0 0 0 -3.3454 3.4388 1.3844 O 0 0 0 0 0 0 -1.8142 4.6683 3.0248 O 0 0 0 0 0 0 -0.8448 2.8952 1.4490 N 0 0 0 0 0 0 -4.2111 1.6465 7.0889 S 0 0 0 0 0 0 -3.4618 1.1823 8.2626 O 0 0 0 0 0 0 -4.7037 3.0281 7.0128 O 0 0 0 0 0 0 -5.5967 0.6705 6.9553 N 0 0 0 0 0 0 -2.9377 -1.3226 6.3802 Cl 0 0 0 0 0 0 0.2718 0.0728 -0.0416 H 0 0 0 0 0 0 1.1071 1.6246 0.0459 H 0 0 0 0 0 0 -0.3918 1.4711 -0.8894 H 0 0 0 0 0 0 -1.6248 -1.1691 3.9032 H 0 0 0 0 0 0 -3.5228 3.3344 4.8602 H 0 0 0 0 0 0 -0.5906 3.4997 0.6730 H 0 0 0 0 0 0 -5.9434 0.4788 7.8931 H 0 0 0 0 0 0 -6.2953 1.1581 6.3991 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 13 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 M END > ZINC02004499 > -38.2078 > 0.000126588 > 1 > ZINC02004499-490 $$$$ ZINC02005981 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.2162 1.8887 0.3954 C 0 0 0 0 0 0 0.0206 1.2366 0.7771 C 0 0 0 0 0 0 -1.1926 1.8822 0.4874 C 0 0 0 0 0 0 -1.2313 3.1082 -0.1467 C 0 0 0 0 0 0 -0.0585 3.7771 -0.5356 C 0 0 0 0 0 0 1.1781 3.1493 -0.2547 C 0 0 0 0 0 0 2.3215 3.7502 -0.6065 N 0 0 0 0 0 0 -2.6724 3.5154 -0.3078 C 0 0 0 0 0 0 -3.3992 2.3788 0.2925 N 0 0 0 0 0 0 -2.5725 1.4239 0.7719 C 0 0 0 0 0 0 -2.8755 0.3647 1.3200 O 0 0 0 0 0 0 -4.8628 2.3766 0.3862 C 0 0 1 0 0 0 -5.4924 1.2128 -0.4124 C 0 0 0 0 0 0 -7.0073 1.1201 -0.1732 C 0 0 0 0 0 0 -7.3467 1.1804 1.3206 C 0 0 0 0 0 0 -8.3893 0.6788 1.7221 O 0 0 0 0 0 0 -6.5095 1.7869 2.1720 N 0 0 0 0 0 0 -5.3443 2.3720 1.8620 C 0 0 0 0 0 0 -4.6803 2.9237 2.7391 O 0 0 0 0 0 0 -5.3366 3.4913 -0.1819 F 0 0 0 0 0 0 2.1619 1.4112 0.6061 H 0 0 0 0 0 0 0.0340 0.2771 1.2736 H 0 0 0 0 0 0 -0.1091 4.7354 -1.0316 H 0 0 0 0 0 0 3.2110 3.3889 -0.2939 H 0 0 0 0 0 0 2.3246 4.7044 -0.9358 H 0 0 0 0 0 0 -2.8785 4.4414 0.2310 H 0 0 0 0 0 0 -2.9309 3.6403 -1.3599 H 0 0 0 0 0 0 -5.2929 1.3398 -1.4764 H 0 0 0 0 0 0 -5.0411 0.2617 -0.1278 H 0 0 0 0 0 0 -7.4066 0.2003 -0.6020 H 0 0 0 0 0 0 -7.5179 1.9474 -0.6677 H 0 0 0 0 0 0 -6.7810 1.8104 3.1389 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 M END > ZINC02005981 > 12_R_20_9_18_13 > -35.2247 > 0.000150272 > 1 > 12_R_20_9_18_13 > 12_R_20_9_18_13 > ZINC02005981-491 $$$$ ZINC02022816 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 5.4906 3.2252 1.7416 C 0 0 0 0 0 0 4.1676 2.4588 1.6473 C 0 0 2 0 0 0 4.3306 1.4286 1.9678 H 0 0 0 0 0 0 3.5745 2.4804 0.2267 C 0 0 0 0 0 0 2.2802 1.6947 0.1005 C 0 0 0 0 0 0 1.0855 2.2609 -0.1820 C 0 0 0 0 0 0 -0.0990 1.5242 -0.2809 N 0 0 0 0 0 0 0.0098 0.1434 -0.0711 C 0 0 0 0 0 0 1.2035 -0.4359 0.2102 C 0 0 0 0 0 0 1.2828 -1.8793 0.4209 C 0 0 0 0 0 0 2.3241 -2.4834 0.6789 O 0 0 0 0 0 0 0.1026 -2.5257 0.3111 N 0 0 0 0 0 0 0.1377 -3.5192 0.4531 H 0 0 0 0 0 0 -1.1058 -1.8847 0.0202 C 0 0 0 0 0 0 -1.1694 -0.6065 -0.1660 N 0 0 0 0 0 0 -2.1907 -2.7280 -0.0460 N 0 0 0 0 0 0 2.3603 0.3196 0.3015 N 0 0 0 0 0 0 -1.3645 2.1769 -0.5890 C 0 0 0 0 0 0 3.2525 3.0633 2.5342 O 0 0 0 0 0 0 5.3643 4.2712 1.4603 H 0 0 0 0 0 0 5.8847 3.2012 2.7581 H 0 0 0 0 0 0 6.2447 2.7913 1.0849 H 0 0 0 0 0 0 4.2938 2.0627 -0.4791 H 0 0 0 0 0 0 3.4064 3.5102 -0.0935 H 0 0 0 0 0 0 0.9753 3.3244 -0.3413 H 0 0 0 0 0 0 -2.1785 -3.7255 0.0938 H 0 0 0 0 0 0 -3.1128 -2.3706 -0.2495 H 0 0 0 0 0 0 3.2231 -0.1712 0.4944 H 0 0 0 0 0 0 -2.0797 2.0075 0.2162 H 0 0 0 0 0 0 -1.2468 3.2526 -0.7184 H 0 0 0 0 0 0 -1.7831 1.7676 -1.5087 H 0 0 0 0 0 0 2.4180 2.6242 2.4359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 17 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC02022816 > 2_R_19_4_1_3 > -38.3007 > 0.000173625 > 1 > 2_R_19_4_1_3 > 2_R_19_4_1_3 > ZINC02022816-492 $$$$ ZINC02022816 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 5.4716 3.1390 1.7784 C 0 0 0 0 0 0 4.0656 2.5328 1.7134 C 0 0 2 0 0 0 4.0971 1.5287 2.1405 H 0 0 0 0 0 0 3.5201 2.4687 0.2733 C 0 0 0 0 0 0 2.2227 1.6885 0.1471 C 0 0 0 0 0 0 1.0202 2.2503 -0.0907 C 0 0 0 0 0 0 -0.1550 1.5004 -0.2052 N 0 0 0 0 0 0 -0.0588 0.1032 -0.0683 C 0 0 0 0 0 0 1.1599 -0.4509 0.1624 C 0 0 0 0 0 0 1.3170 -1.9030 0.3090 C 0 0 0 0 0 0 2.4277 -2.3960 0.5113 O 0 0 0 0 0 0 0.1623 -2.6871 0.2046 N 0 0 0 0 0 0 -2.0479 -0.3210 -0.3178 H 0 0 0 0 0 0 -0.9737 -2.1129 -0.0110 C 0 0 0 0 0 0 -1.1530 -0.7453 -0.1571 N 0 0 0 0 0 0 -2.1084 -2.8761 -0.1107 N 0 0 0 0 0 0 2.3076 0.3100 0.2712 N 0 0 0 0 0 0 -1.4268 2.1699 -0.4358 C 0 0 0 0 0 0 3.2135 3.3249 2.5147 O 0 0 0 0 0 0 5.4954 4.1525 1.3772 H 0 0 0 0 0 0 5.8335 3.1769 2.8067 H 0 0 0 0 0 0 6.1808 2.5395 1.2067 H 0 0 0 0 0 0 4.2562 1.9796 -0.3666 H 0 0 0 0 0 0 3.3901 3.4698 -0.1394 H 0 0 0 0 0 0 0.8980 3.3186 -0.1974 H 0 0 0 0 0 0 -2.0373 -3.8786 -0.0095 H 0 0 0 0 0 0 -3.0492 -2.5582 -0.2681 H 0 0 0 0 0 0 3.1563 -0.2115 0.4576 H 0 0 0 0 0 0 -2.1120 1.9756 0.3897 H 0 0 0 0 0 0 -1.3049 3.2504 -0.5190 H 0 0 0 0 0 0 -1.8810 1.8145 -1.3610 H 0 0 0 0 0 0 3.1342 4.1823 2.1274 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 17 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC02022816 > 2_R_19_4_1_3 > -39.9249 > 0.000105149 > 1 > 2_R_19_4_1_3 > 2_R_19_4_1_3 > ZINC02022816-493 $$$$ ZINC02022816 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 5.6250 3.0623 1.2655 C 0 0 0 0 0 0 4.4398 2.1020 1.1186 C 0 0 2 0 0 0 4.6482 1.4166 0.2946 H 0 0 0 0 0 0 3.1117 2.8439 0.8295 C 0 0 0 0 0 0 1.9326 1.9475 0.4768 C 0 0 0 0 0 0 0.9143 2.3036 -0.3326 C 0 0 0 0 0 0 -0.1373 1.4304 -0.6253 N 0 0 0 0 0 0 -0.1283 0.1756 -0.0852 C 0 0 0 0 0 0 0.9464 -0.2037 0.7583 C 0 0 0 0 0 0 0.8984 -1.5088 1.2689 C 0 0 0 0 0 0 1.9035 -1.9559 2.0726 O 0 0 0 0 0 0 -0.1120 -2.3412 0.9774 N 0 0 0 0 0 0 2.5738 -1.2971 2.1362 H 0 0 0 0 0 0 -1.0555 -1.8636 0.1884 C 0 0 0 0 0 0 -1.1342 -0.6722 -0.3708 N 0 0 0 0 0 0 -2.0744 -2.7154 -0.0921 N 0 0 0 0 0 0 1.9394 0.6770 1.0239 N 0 0 0 0 0 0 -1.2269 1.8634 -1.4924 C 0 0 0 0 0 0 4.3453 1.3426 2.3153 O 0 0 0 0 0 0 5.4746 3.7706 2.0808 H 0 0 0 0 0 0 6.5502 2.5180 1.4593 H 0 0 0 0 0 0 5.7736 3.6385 0.3516 H 0 0 0 0 0 0 3.2696 3.5124 -0.0183 H 0 0 0 0 0 0 2.8287 3.4827 1.6669 H 0 0 0 0 0 0 0.8518 3.2773 -0.7972 H 0 0 0 0 0 0 -1.9294 -3.6852 0.1354 H 0 0 0 0 0 0 -2.6735 -2.4780 -0.8642 H 0 0 0 0 0 0 2.7325 0.4671 1.6249 H 0 0 0 0 0 0 -2.1775 1.7988 -0.9617 H 0 0 0 0 0 0 -1.0977 2.8907 -1.8322 H 0 0 0 0 0 0 -1.2864 1.2199 -2.3707 H 0 0 0 0 0 0 4.2533 1.9439 3.0417 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 17 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 14 16 1 0 0 0 14 15 2 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC02022816 > 2_R_19_4_1_3 > -127.015 > 9.60716e-05 > 1 > 2_R_19_4_1_3 > 2_R_19_4_1_3 > ZINC02022816-494 $$$$ ZINC02024944 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.2346 -3.3771 -0.2936 C 0 0 0 0 0 0 -1.1711 -2.2456 0.0171 C 0 0 0 0 0 0 -0.9823 -0.8857 0.0960 C 0 0 0 0 0 0 -2.2106 -0.2966 0.4097 N 0 0 0 0 0 0 -3.1117 -1.2118 0.5421 N 0 0 0 0 0 0 -2.5220 -2.4078 0.3071 N 0 0 0 0 0 0 -3.2816 -3.6031 0.3998 C 0 0 0 0 0 0 -4.6658 -3.7108 0.0487 C 0 0 0 0 0 0 -5.0905 -4.9304 0.2442 N 0 0 0 0 0 0 -3.9695 -5.6247 0.7255 O 0 0 0 0 0 0 -2.8551 -4.7740 0.8102 N 0 0 0 0 0 0 -5.5264 -2.7257 -0.4597 N 0 0 0 0 0 0 0.2692 -0.1458 -0.1026 C 0 0 0 0 0 0 1.3604 -0.6603 -0.3571 O 0 0 0 0 0 0 0.1104 1.1851 0.0208 O 0 0 0 0 0 0 1.2254 2.0397 -0.1404 C 0 0 0 0 0 0 0.8203 3.4818 0.0739 C 0 0 0 0 0 0 1.3375 4.2824 1.0184 C 0 0 0 0 0 0 0.1429 -3.8291 0.6240 H 0 0 0 0 0 0 -0.7290 -4.1555 -0.8748 H 0 0 0 0 0 0 0.6219 -3.0448 -0.8791 H 0 0 0 0 0 0 -5.2288 -1.7671 -0.5742 H 0 0 0 0 0 0 -6.4977 -2.9371 -0.6307 H 0 0 0 0 0 0 2.0094 1.7684 0.5685 H 0 0 0 0 0 0 1.6355 1.9305 -1.1454 H 0 0 0 0 0 0 0.0601 3.8650 -0.5917 H 0 0 0 0 0 0 2.0971 3.9297 1.7013 H 0 0 0 0 0 0 1.0054 5.3052 1.1231 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC02024944 > 27.9138 > 0.000103594 > 1 > ZINC02024944-495 $$$$ ZINC02026397 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.9859 -2.3027 0.1975 C 0 0 0 0 0 0 -1.2044 -0.9123 0.1015 C 0 0 0 0 0 0 -0.1267 -0.0053 0.0106 C 0 0 0 0 0 0 1.1930 -0.5461 0.0244 C 0 0 0 0 0 0 1.4195 -1.9324 0.1191 C 0 0 0 0 0 0 0.3291 -2.8239 0.1923 C 0 0 0 0 0 0 0.5918 -4.2986 0.3117 C 0 0 0 0 0 0 1.6294 -4.7142 0.8225 O 0 0 0 0 0 0 -0.3287 -5.1000 -0.2274 N 0 0 0 0 0 0 -0.2797 -6.5519 -0.2528 C 0 0 0 0 0 0 -1.7059 -7.0989 -0.1154 C 0 0 0 0 0 0 -2.5619 -6.4143 -1.0162 O 0 0 0 0 0 0 2.3676 0.7624 -0.0878 S 0 0 0 0 0 0 1.0160 1.8949 -0.1471 C 0 0 0 0 0 0 -0.2113 1.3814 -0.0855 N 0 0 0 0 0 0 1.2389 3.2503 -0.2511 N 0 0 0 0 0 0 -1.8371 -2.9634 0.2824 H 0 0 0 0 0 0 -2.2087 -0.5177 0.1024 H 0 0 0 0 0 0 2.4290 -2.3194 0.1390 H 0 0 0 0 0 0 -1.1395 -4.7013 -0.6781 H 0 0 0 0 0 0 0.1589 -6.8647 -1.2011 H 0 0 0 0 0 0 0.3561 -6.9495 0.5410 H 0 0 0 0 0 0 -1.7235 -8.1703 -0.3212 H 0 0 0 0 0 0 -2.0709 -6.9588 0.9036 H 0 0 0 0 0 0 -3.4201 -6.8129 -0.9845 H 0 0 0 0 0 0 0.4656 3.8880 -0.1384 H 0 0 0 0 0 0 2.1668 3.6279 -0.1338 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 15 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 M END > ZINC02026397 > -31.6835 > 9.61582e-05 > 1 > ZINC02026397-496 $$$$ ZINC02050041 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.0788 5.4881 -0.0496 C 0 0 0 0 0 0 -1.1186 6.2286 0.0368 C 0 0 0 0 0 0 -2.3510 5.5502 0.1310 C 0 0 0 0 0 0 -2.3896 4.1459 0.1376 C 0 0 0 0 0 0 -1.1947 3.3952 0.0498 C 0 0 0 0 0 0 0.0494 4.0742 -0.0453 C 0 0 0 0 0 0 1.2003 3.3511 -0.1270 N 0 3 0 0 0 0 1.1703 1.9910 -0.1299 C 0 0 0 0 0 0 -0.0718 1.3026 -0.0293 C 0 0 0 0 0 0 -1.2260 2.0320 0.0604 N 0 3 0 0 0 0 -2.3471 1.4479 0.1556 O 0 5 0 0 0 0 -0.1199 -0.1618 -0.0198 C 0 0 0 0 0 0 -0.1454 -1.3219 -0.0101 N 0 0 0 0 0 0 2.3815 1.4101 -0.2384 N 0 0 0 0 0 0 2.3227 3.9453 -0.1862 O 0 5 0 0 0 0 -3.5048 6.2551 0.2183 F 0 0 0 0 0 0 -1.1235 7.5731 0.0363 N 0 0 0 0 0 0 -0.0008 8.4788 0.2045 C 0 0 0 0 0 0 -0.4877 9.9239 0.0536 C 0 0 0 0 0 0 -1.5570 10.1295 0.9596 O 0 0 0 0 0 0 1.0293 5.9952 -0.1216 H 0 0 0 0 0 0 -3.3459 3.6492 0.2118 H 0 0 0 0 0 0 2.5869 0.5365 0.2214 H 0 0 0 0 0 0 3.0961 2.1340 -0.1750 H 0 0 0 0 0 0 -2.0055 8.0250 0.2719 H 0 0 0 0 0 0 0.4404 8.3300 1.1915 H 0 0 0 0 0 0 0.7729 8.2678 -0.5353 H 0 0 0 0 0 0 0.3217 10.6244 0.2650 H 0 0 0 0 0 0 -0.8272 10.1139 -0.9661 H 0 0 0 0 0 0 -1.8531 11.0246 0.8846 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 3 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M CHG 4 7 1 10 1 11 -1 15 -1 M END > ZINC02050041 > 33.2392 > 0.000133901 > 1 > ZINC02050041-497 $$$$ ZINC02054173 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -6.9531 -2.8286 5.6372 C 0 0 0 0 0 0 -6.0119 -2.0947 4.8605 O 0 0 0 0 0 0 -5.9493 -2.3194 3.5285 C 0 0 0 0 0 0 -5.0467 -1.5899 2.9116 N 0 0 0 0 0 0 -4.9837 -1.8097 1.6036 C 0 0 0 0 0 0 -5.7348 -2.6683 0.9248 N 0 0 0 0 0 0 -6.5917 -3.3243 1.6816 C 0 0 0 0 0 0 -6.7663 -3.2127 2.9888 N 0 0 0 0 0 0 -7.3568 -4.1996 0.9908 O 0 0 0 0 0 0 -8.3234 -4.9717 1.6972 C 0 0 0 0 0 0 -4.0330 -1.0669 0.8478 N 0 0 0 0 0 0 -3.8001 -1.0859 -0.4703 C 0 0 0 0 0 0 -2.8390 -0.2630 -0.8786 N 0 0 0 0 0 0 -2.4830 0.2537 0.3406 C 0 0 0 0 0 0 -3.1726 -0.1672 1.3984 N 0 0 0 0 0 0 -1.2154 1.5352 0.4438 S 0 0 0 0 0 0 -0.3734 1.2701 1.6188 O 0 0 0 0 0 0 -1.8463 2.8426 0.2140 O 0 0 0 0 0 0 -0.2845 1.1886 -0.9342 N 0 0 0 0 0 0 -7.9762 -2.6313 5.3137 H 0 0 0 0 0 0 -6.7628 -3.9016 5.5838 H 0 0 0 0 0 0 -6.8714 -2.5285 6.6814 H 0 0 0 0 0 0 -7.8534 -5.6059 2.4503 H 0 0 0 0 0 0 -9.0655 -4.3347 2.1810 H 0 0 0 0 0 0 -8.8489 -5.6210 0.9976 H 0 0 0 0 0 0 -4.3606 -1.7202 -1.1433 H 0 0 0 0 0 0 -0.9513 1.0369 -1.6906 H 0 0 0 0 0 0 0.3083 1.9908 -1.1195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 M END > ZINC02054173 > -167.79 > 0.000131902 > 1 > ZINC02054173-498 $$$$ ZINC02123195 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.9217 0.8461 1.6927 C 0 0 0 0 0 0 -0.6152 1.5790 1.3335 C 0 0 1 0 0 0 0.1018 1.2506 2.0877 H 0 0 0 0 0 0 -0.0364 1.0786 -0.0090 C 0 0 0 0 0 0 -0.8032 1.5832 -1.2403 C 0 0 1 0 0 0 -1.8552 1.3087 -1.1609 H 0 0 0 0 0 0 -0.6606 3.0946 -1.5066 C 0 0 2 0 0 0 0.3280 3.4364 -1.2018 H 0 0 0 0 0 0 -1.7544 3.9605 -0.8333 C 0 0 2 0 0 0 -1.6335 4.9849 -1.1881 H 0 0 0 0 0 0 -1.7295 4.0144 0.7463 C 0 0 1 0 0 0 -0.6256 3.1363 1.4365 C 0 0 1 0 0 0 0.3036 3.4113 0.9385 H 0 0 0 0 0 0 -0.3572 3.7519 2.8313 C 0 0 1 0 0 0 0.7123 3.7201 3.0474 H 0 0 0 0 0 0 -0.8407 5.2084 2.7179 C 0 0 0 0 0 0 -1.2109 5.3984 1.2377 C 0 0 2 0 0 0 -0.3003 5.6512 0.6905 H 0 0 0 0 0 0 -2.1157 6.4738 1.0573 O 0 0 0 0 0 0 -1.0278 3.0834 3.8824 O 0 0 0 0 0 0 -3.1518 3.7825 1.3408 C 0 0 0 0 0 0 -3.0105 3.5463 -1.3564 O 0 0 0 0 0 0 -0.6078 3.1542 -3.0109 C 0 0 0 0 0 0 -0.7808 4.2123 -3.8243 C 0 0 0 0 0 0 -0.3255 1.8041 -3.4914 C 0 0 0 0 0 0 -0.0858 1.4788 -4.6519 O 0 0 0 0 0 0 -0.3202 0.9835 -2.4361 O 0 0 0 0 0 0 -1.7334 -0.2140 1.8630 H 0 0 0 0 0 0 -2.3701 1.2398 2.6046 H 0 0 0 0 0 0 -2.6627 0.9069 0.8978 H 0 0 0 0 0 0 -0.0415 -0.0123 -0.0129 H 0 0 0 0 0 0 1.0131 1.3633 -0.0925 H 0 0 0 0 0 0 -0.0790 5.9187 3.0405 H 0 0 0 0 0 0 -1.7193 5.3718 3.3445 H 0 0 0 0 0 0 -1.7652 7.2541 1.4594 H 0 0 0 0 0 0 -0.8155 3.4952 4.7065 H 0 0 0 0 0 0 -3.5965 2.8472 1.0132 H 0 0 0 0 0 0 -3.1625 3.7718 2.4288 H 0 0 0 0 0 0 -3.8417 4.5641 1.0226 H 0 0 0 0 0 0 -3.1017 3.8725 -2.2392 H 0 0 0 0 0 0 -0.9832 5.2004 -3.4408 H 0 0 0 0 0 0 -0.7127 4.0981 -4.8979 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 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 27 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 17 1 0 0 0 11 12 1 0 0 0 11 21 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 33 1 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 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M END > ZINC02123195 > 2_S_12_4_1_3 > 5_S_27_7_4_6 > 7_R_9_5_23_8 > 9_R_22_11_7_10 > 11_S_9_17_12_21 > 12_S_14_11_2_13 > 14_R_20_12_16_15 > 17_S_19_11_16_18 > 75.9011 > 0.000118462 > 1 > 2_S_12_4_1_3 > 5_S_27_7_4_6 > 7_R_9_5_23_8 > 9_R_22_11_7_10 > 11_S_9_17_12_21 > 12_S_14_11_2_13 > 14_R_20_12_16_15 > 17_S_19_11_16_18 > 2_S_12_4_1_3 > 5_S_27_7_4_6 > 7_R_9_5_23_8 > 9_R_22_11_7_10 > 11_S_9_17_12_21 > 12_S_14_11_2_13 > 14_R_20_12_16_15 > 17_S_19_11_16_18 > ZINC02123195-499 $$$$ ZINC02123197 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.2101 5.4985 1.1620 C 0 0 0 0 0 0 0.7485 4.1967 0.4648 C 0 0 2 0 0 0 0.8414 4.3598 -0.6096 H 0 0 0 0 0 0 -0.7642 4.0635 0.7846 C 0 0 0 0 0 0 -1.4451 2.7521 0.3779 C 0 0 1 0 0 0 -1.3181 2.5373 -0.6809 H 0 0 0 0 0 0 -0.9797 1.5870 1.2505 C 0 0 2 0 0 0 -0.6653 1.9776 2.2189 H 0 0 0 0 0 0 0.1868 0.7689 0.6664 C 0 0 2 0 0 0 0.5230 0.1325 1.4858 H 0 0 0 0 0 0 1.4085 1.5965 0.1235 C 0 0 1 0 0 0 1.6584 2.9685 0.8425 C 0 0 1 0 0 0 1.5059 2.7891 1.9080 H 0 0 0 0 0 0 3.1942 3.2149 0.6896 C 0 0 1 0 0 0 3.5921 3.6289 1.6177 H 0 0 0 0 0 0 3.8402 1.8545 0.3771 C 0 0 0 0 0 0 2.7079 0.8413 0.5087 C 0 0 2 0 0 0 2.6656 0.5468 1.5593 H 0 0 0 0 0 0 2.9254 -0.3300 -0.2608 O 0 0 0 0 0 0 3.5283 4.0975 -0.3689 O 0 0 0 0 0 0 1.3461 1.7987 -1.4244 C 0 0 0 0 0 0 -0.2664 -0.1328 -0.3256 O 0 0 0 0 0 0 -2.2534 0.8428 1.5525 C 0 0 0 0 0 0 -2.4142 -0.3888 2.0696 C 0 0 0 0 0 0 -3.3612 1.7126 1.1727 C 0 0 0 0 0 0 -4.5563 1.5057 1.3732 O 0 0 0 0 0 0 -2.8471 2.8165 0.6159 O 0 0 0 0 0 0 2.2096 5.8101 0.8654 H 0 0 0 0 0 0 0.5512 6.3314 0.9134 H 0 0 0 0 0 0 1.2082 5.3924 2.2471 H 0 0 0 0 0 0 -0.9326 4.2264 1.8502 H 0 0 0 0 0 0 -1.2899 4.8793 0.2861 H 0 0 0 0 0 0 4.6688 1.6291 1.0493 H 0 0 0 0 0 0 4.2350 1.8311 -0.6407 H 0 0 0 0 0 0 3.7572 -0.7130 -0.0214 H 0 0 0 0 0 0 4.4604 4.2575 -0.3654 H 0 0 0 0 0 0 0.4403 2.3053 -1.7453 H 0 0 0 0 0 0 2.1779 2.3927 -1.7980 H 0 0 0 0 0 0 1.3858 0.8570 -1.9711 H 0 0 0 0 0 0 0.5068 -0.5437 -0.6971 H 0 0 0 0 0 0 -1.5672 -1.0060 2.3245 H 0 0 0 0 0 0 -3.4020 -0.7990 2.2266 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 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 27 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 17 1 0 0 0 11 12 1 0 0 0 11 21 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 33 1 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 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M END > ZINC02123197 > 2_R_12_4_1_3 > 5_S_27_7_4_6 > 7_R_9_5_23_8 > 9_R_22_11_7_10 > 11_S_9_17_12_21 > 12_S_14_11_2_13 > 14_R_20_12_16_15 > 17_S_19_11_16_18 > 67.8645 > 0.000124163 > 1 > 2_R_12_4_1_3 > 5_S_27_7_4_6 > 7_R_9_5_23_8 > 9_R_22_11_7_10 > 11_S_9_17_12_21 > 12_S_14_11_2_13 > 14_R_20_12_16_15 > 17_S_19_11_16_18 > 2_R_12_4_1_3 > 5_S_27_7_4_6 > 7_R_9_5_23_8 > 9_R_22_11_7_10 > 11_S_9_17_12_21 > 12_S_14_11_2_13 > 14_R_20_12_16_15 > 17_S_19_11_16_18 > ZINC02123197-500 $$$$ ZINC02123198 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.9701 3.9078 1.5441 C 0 0 0 0 0 0 1.8285 3.3501 0.1146 C 0 0 1 0 0 0 1.0205 3.9331 -0.3309 H 0 0 0 0 0 0 3.0685 3.6647 -0.7515 C 0 0 0 0 0 0 4.2924 2.8136 -0.3916 C 0 0 1 0 0 0 4.4999 2.9198 0.6732 H 0 0 0 0 0 0 4.1862 1.3160 -0.7604 C 0 0 2 0 0 0 3.5788 1.1651 -1.6524 H 0 0 0 0 0 0 3.6249 0.5141 0.4478 C 0 0 1 0 0 0 4.1804 0.8637 1.3198 H 0 0 0 0 0 0 2.0838 0.6910 0.7448 C 0 0 1 0 0 0 1.3772 1.8646 -0.0220 C 0 0 1 0 0 0 1.5688 1.6601 -1.0756 H 0 0 0 0 0 0 -0.1438 1.5858 0.0134 C 0 0 1 0 0 0 -0.5981 1.8714 -0.9373 H 0 0 0 0 0 0 -0.2566 0.0674 0.2276 C 0 0 0 0 0 0 1.1871 -0.4574 0.1909 C 0 0 2 0 0 0 1.4641 -0.6540 -0.8470 H 0 0 0 0 0 0 1.3018 -1.6775 0.8922 O 0 0 0 0 0 0 -0.8113 2.2903 1.0431 O 0 0 0 0 0 0 1.9079 0.7644 2.2874 C 0 0 0 0 0 0 3.9470 -0.8667 0.3792 O 0 0 0 0 0 0 5.6009 1.0174 -1.2126 C 0 0 0 0 0 0 6.1674 -0.1618 -1.5337 C 0 0 0 0 0 0 6.3000 2.2894 -1.3862 C 0 0 0 0 0 0 7.4391 2.4435 -1.8192 O 0 0 0 0 0 0 5.4670 3.2686 -1.0406 O 0 0 0 0 0 0 2.8749 3.5654 2.0414 H 0 0 0 0 0 0 2.0162 4.9970 1.5268 H 0 0 0 0 0 0 1.1182 3.6380 2.1684 H 0 0 0 0 0 0 2.8330 3.5371 -1.8089 H 0 0 0 0 0 0 3.3222 4.7195 -0.6360 H 0 0 0 0 0 0 -0.7089 -0.1574 1.1950 H 0 0 0 0 0 0 -0.8733 -0.4138 -0.5320 H 0 0 0 0 0 0 2.2375 -1.8599 0.9122 H 0 0 0 0 0 0 -1.7218 2.0340 1.0534 H 0 0 0 0 0 0 2.2213 -0.1654 2.7624 H 0 0 0 0 0 0 2.5074 1.5467 2.7435 H 0 0 0 0 0 0 0.8755 0.9381 2.5862 H 0 0 0 0 0 0 4.8898 -0.9544 0.4258 H 0 0 0 0 0 0 7.1880 -0.2030 -1.8905 H 0 0 0 0 0 0 5.6268 -1.0943 -1.4856 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 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 27 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 17 1 0 0 0 11 12 1 0 0 0 11 21 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 33 1 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 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M END > ZINC02123198 > 2_S_12_4_1_3 > 5_S_27_7_4_6 > 7_R_9_5_23_8 > 9_S_22_11_7_10 > 11_S_9_17_12_21 > 12_S_14_11_2_13 > 14_R_20_12_16_15 > 17_S_19_11_16_18 > 72.1734 > 0.000124973 > 1 > 2_S_12_4_1_3 > 5_S_27_7_4_6 > 7_R_9_5_23_8 > 9_S_22_11_7_10 > 11_S_9_17_12_21 > 12_S_14_11_2_13 > 14_R_20_12_16_15 > 17_S_19_11_16_18 > 2_S_12_4_1_3 > 5_S_27_7_4_6 > 7_R_9_5_23_8 > 9_S_22_11_7_10 > 11_S_9_17_12_21 > 12_S_14_11_2_13 > 14_R_20_12_16_15 > 17_S_19_11_16_18 > ZINC02123198-501 $$$$ ZINC02163803 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.8658 4.1024 0.7765 C 0 0 0 0 0 0 -1.8200 5.5084 0.7083 C 0 0 0 0 0 0 -0.7245 6.2215 1.2522 C 0 0 0 0 0 0 0.3277 5.5003 1.8816 C 0 0 0 0 0 0 0.2808 4.0953 1.9492 C 0 0 0 0 0 0 -0.8162 3.4047 1.4036 C 0 0 0 0 0 0 -0.8402 1.6181 1.4635 S 0 0 0 0 0 0 -2.2426 1.1847 1.3651 O 0 0 0 0 0 0 -0.0196 1.1949 2.6091 O 0 0 0 0 0 0 0.0220 1.1027 -0.0742 C 0 0 0 0 0 0 1.2815 1.5422 -0.0671 F 0 0 0 0 0 0 -0.6373 1.5484 -1.1448 F 0 0 0 0 0 0 1.3849 6.1332 2.4110 N 0 0 0 0 0 0 -0.7081 7.6483 1.1813 N 0 0 0 0 0 0 -0.8609 8.3309 0.0349 C 0 0 0 0 0 0 -1.0597 7.8831 -1.0948 O 0 0 0 0 0 0 -0.7681 9.8047 0.3367 C 0 0 0 0 0 0 -0.5515 9.6642 1.8161 C 0 0 0 0 0 0 -0.5192 8.4584 2.2654 N 0 0 0 0 0 0 -0.4088 10.8278 2.5398 N 0 0 0 0 0 0 -2.6976 3.5564 0.3534 H 0 0 0 0 0 0 -2.6275 6.0421 0.2280 H 0 0 0 0 0 0 1.0780 3.5311 2.4121 H 0 0 0 0 0 0 0.0243 0.0171 -0.0841 H 0 0 0 0 0 0 1.2309 7.1229 2.5713 H 0 0 0 0 0 0 1.9102 5.6732 3.1389 H 0 0 0 0 0 0 -1.6982 10.3216 0.1017 H 0 0 0 0 0 0 0.0843 10.2628 -0.1645 H 0 0 0 0 0 0 -0.2685 10.8262 3.5397 H 0 0 0 0 0 0 -0.4421 11.7553 2.1441 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 24 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC02163803 > 1.97603 > 9.43917e-05 > 1 > ZINC02163803-502 $$$$ ZINC02163804 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -3.4398 9.7969 1.0774 C 0 0 0 0 0 0 -4.6899 8.9421 0.0673 S 0 0 0 0 0 0 -4.6040 9.4969 -1.2905 O 0 0 0 0 0 0 -5.9557 8.9895 0.8116 O 0 0 0 0 0 0 -4.1240 7.2484 0.0237 C 0 0 0 0 0 0 -4.5193 6.3541 1.0346 C 0 0 0 0 0 0 -4.0278 5.0345 1.0223 C 0 0 0 0 0 0 -3.1397 4.6043 0.0068 C 0 0 0 0 0 0 -2.7383 5.5262 -0.9998 C 0 0 0 0 0 0 -3.2322 6.8453 -0.9861 C 0 0 0 0 0 0 -1.8938 5.1627 -1.9779 N 0 0 0 0 0 0 -2.6424 3.2650 0.0288 N 0 0 0 0 0 0 -3.4378 2.1845 0.0869 C 0 0 0 0 0 0 -4.6660 2.1492 0.1644 O 0 0 0 0 0 0 -2.5741 0.9496 0.0668 C 0 0 0 0 0 0 -1.2546 1.6633 -0.0018 C 0 0 0 0 0 0 -1.3137 2.9491 -0.0229 N 0 0 0 0 0 0 -0.1221 0.8796 -0.0365 N 0 0 0 0 0 0 -2.4706 9.7034 0.5932 H 0 0 0 0 0 0 -3.7224 10.8450 1.1481 H 0 0 0 0 0 0 -3.4198 9.3484 2.0679 H 0 0 0 0 0 0 -5.2014 6.6819 1.8062 H 0 0 0 0 0 0 -4.3402 4.3465 1.7945 H 0 0 0 0 0 0 -2.9452 7.5577 -1.7459 H 0 0 0 0 0 0 -1.3725 4.3098 -1.8075 H 0 0 0 0 0 0 -1.4151 5.8611 -2.5260 H 0 0 0 0 0 0 -2.7632 0.3436 -0.8190 H 0 0 0 0 0 0 -2.6836 0.3686 0.9822 H 0 0 0 0 0 0 -0.1248 -0.1293 -0.0194 H 0 0 0 0 0 0 0.8061 1.2745 -0.0772 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 24 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC02163804 > -21.8144 > 4.19367e-05 > 1 > ZINC02163804-503 $$$$ ZINC02191312 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 1.2972 2.4745 -2.2661 C 0 0 0 0 0 0 1.3227 1.4693 -1.1247 C 0 0 0 0 0 0 2.5560 1.3168 -0.2760 C 0 0 0 0 0 0 2.4558 0.3497 0.7370 C 0 0 0 0 0 0 1.2729 -0.3604 0.8538 N 0 0 0 0 0 0 1.2525 -1.0378 1.6000 H 0 0 0 0 0 0 0.1901 -0.1894 0.0688 C 0 0 0 0 0 0 -0.8131 -0.8725 0.2645 O 0 0 0 0 0 0 0.2628 0.7683 -0.9453 N 0 0 0 0 0 0 3.4857 -0.2788 2.0310 S 0 5 0 0 0 0 3.7424 2.1587 -0.5236 C 0 0 0 0 0 0 3.7318 3.3185 -0.9409 O 0 0 0 0 0 0 4.8899 1.5351 -0.2248 N 0 0 0 0 0 0 6.2406 2.0623 -0.0618 C 0 0 0 0 0 0 6.7097 2.8267 -1.3190 C 0 0 0 0 0 0 6.2247 3.0055 1.1719 C 0 0 0 0 0 0 6.0807 2.2727 2.3763 O 0 0 0 0 0 0 7.1735 0.8384 0.1412 C 0 0 0 0 0 0 8.4215 1.2227 0.6817 O 0 0 0 0 0 0 0.3974 2.3540 -2.8698 H 0 0 0 0 0 0 1.3048 3.4909 -1.8731 H 0 0 0 0 0 0 2.1587 2.3375 -2.9191 H 0 0 0 0 0 0 4.7129 0.6408 0.2302 H 0 0 0 0 0 0 6.1551 3.7524 -1.4687 H 0 0 0 0 0 0 7.7627 3.0972 -1.2386 H 0 0 0 0 0 0 6.5936 2.2205 -2.2173 H 0 0 0 0 0 0 7.1589 3.5650 1.2298 H 0 0 0 0 0 0 5.4329 3.7528 1.1021 H 0 0 0 0 0 0 5.2798 1.7491 2.3182 H 0 0 0 0 0 0 6.7262 0.1236 0.8355 H 0 0 0 0 0 0 7.3270 0.3015 -0.7957 H 0 0 0 0 0 0 8.2204 1.5590 1.5488 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M CHG 1 10 -1 M END > ZINC02191312 > -29.9519 > 0.00010118 > 1 > ZINC02191312-504 $$$$ ZINC02191312 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 1.4805 2.3772 -2.2835 C 0 0 0 0 0 0 1.4405 1.4100 -1.1117 C 0 0 0 0 0 0 2.4993 1.2851 -0.1691 C 0 0 0 0 0 0 2.2668 0.3184 0.8668 C 0 0 0 0 0 0 1.1407 -0.4178 0.8757 N 0 0 0 0 0 0 -1.3660 -0.6340 -0.7871 H 0 0 0 0 0 0 0.2500 -0.2036 -0.0729 C 0 0 0 0 0 0 -0.8731 -0.9415 -0.0510 O 0 0 0 0 0 0 0.3177 0.6595 -1.0680 N 0 0 0 0 0 0 3.3316 -0.0231 2.2160 S 0 5 0 0 0 0 3.7295 2.1637 -0.2979 C 0 0 0 0 0 0 3.6416 3.3678 -0.5429 O 0 0 0 0 0 0 4.9005 1.5237 -0.1892 N 0 0 0 0 0 0 6.2521 2.0653 -0.0843 C 0 0 0 0 0 0 6.6111 2.8970 -1.3340 C 0 0 0 0 0 0 6.3248 2.9508 1.1907 C 0 0 0 0 0 0 6.2292 2.1627 2.3628 O 0 0 0 0 0 0 7.2111 0.8479 -0.0082 C 0 0 0 0 0 0 8.4969 1.2232 0.4423 O 0 0 0 0 0 0 0.6626 2.1937 -2.9797 H 0 0 0 0 0 0 1.3939 3.4019 -1.9232 H 0 0 0 0 0 0 2.4164 2.2776 -2.8324 H 0 0 0 0 0 0 4.7737 0.5676 0.1228 H 0 0 0 0 0 0 6.0089 3.8021 -1.4085 H 0 0 0 0 0 0 7.6557 3.2077 -1.3076 H 0 0 0 0 0 0 6.4612 2.3231 -2.2483 H 0 0 0 0 0 0 7.2724 3.4891 1.2220 H 0 0 0 0 0 0 5.5484 3.7168 1.2037 H 0 0 0 0 0 0 5.3764 1.7264 2.3518 H 0 0 0 0 0 0 6.8277 0.1018 0.6913 H 0 0 0 0 0 0 7.2919 0.3508 -0.9756 H 0 0 0 0 0 0 8.3681 1.5252 1.3350 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M CHG 1 10 -1 M END > ZINC02191312 > -88.4613 > 5.32858e-05 > 1 > ZINC02191312-505 $$$$ ZINC02191312 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 1.4805 2.3772 -2.2835 C 0 0 0 0 0 0 1.4405 1.4100 -1.1117 C 0 0 0 0 0 0 2.4993 1.2851 -0.1691 C 0 0 0 0 0 0 2.2668 0.3184 0.8668 C 0 0 0 0 0 0 1.1407 -0.4178 0.8757 N 0 0 0 0 0 0 -1.3660 -0.6340 -0.7871 H 0 0 0 0 0 0 0.2500 -0.2036 -0.0729 C 0 0 0 0 0 0 -0.8731 -0.9415 -0.0510 O 0 0 0 0 0 0 0.3177 0.6595 -1.0680 N 0 0 0 0 0 0 3.3316 -0.0231 2.2160 S 0 5 0 0 0 0 3.7295 2.1637 -0.2979 C 0 0 0 0 0 0 3.6416 3.3678 -0.5429 O 0 0 0 0 0 0 4.9005 1.5237 -0.1892 N 0 0 0 0 0 0 6.2521 2.0653 -0.0843 C 0 0 0 0 0 0 6.6111 2.8970 -1.3340 C 0 0 0 0 0 0 6.3248 2.9508 1.1907 C 0 0 0 0 0 0 6.2292 2.1627 2.3628 O 0 0 0 0 0 0 7.2111 0.8479 -0.0082 C 0 0 0 0 0 0 8.4969 1.2232 0.4423 O 0 0 0 0 0 0 0.6626 2.1937 -2.9797 H 0 0 0 0 0 0 1.3939 3.4019 -1.9232 H 0 0 0 0 0 0 2.4164 2.2776 -2.8324 H 0 0 0 0 0 0 4.7737 0.5676 0.1228 H 0 0 0 0 0 0 6.0089 3.8021 -1.4085 H 0 0 0 0 0 0 7.6557 3.2077 -1.3076 H 0 0 0 0 0 0 6.4612 2.3231 -2.2483 H 0 0 0 0 0 0 7.2724 3.4891 1.2220 H 0 0 0 0 0 0 5.5484 3.7168 1.2037 H 0 0 0 0 0 0 5.3764 1.7264 2.3518 H 0 0 0 0 0 0 6.8277 0.1018 0.6913 H 0 0 0 0 0 0 7.2919 0.3508 -0.9756 H 0 0 0 0 0 0 8.3681 1.5252 1.3350 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M CHG 1 10 -1 M END > ZINC02191312 > -88.4613 > 5.32858e-05 > 1 > ZINC02191312-506 $$$$ ZINC02194381 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -0.1060 1.1421 0.0407 C 0 0 0 0 0 0 -0.7544 1.6412 1.3225 C 0 0 0 0 0 0 -1.9606 1.8786 1.3689 O 0 0 0 0 0 0 0.0329 1.8096 2.3868 N 0 0 0 0 0 0 -0.5104 2.2626 3.5760 N 0 0 0 0 0 0 0.2682 2.4550 4.6946 C 0 0 0 0 0 0 1.5393 2.2280 4.7794 N 0 0 0 0 0 0 1.9495 2.7135 6.0867 C 0 0 2 0 0 0 2.1314 3.7895 6.0023 H 0 0 0 0 0 0 3.1894 2.1196 6.7348 C 0 0 0 0 0 0 2.9881 2.6563 8.4834 S 0 0 0 0 0 0 3.0897 1.4749 9.3477 O 0 0 0 0 0 0 3.7984 3.8566 8.7191 O 0 0 0 0 0 0 1.2257 3.1611 8.3704 C 0 0 0 0 0 0 0.8070 2.4861 7.0740 C 0 0 1 0 0 0 0.6993 1.4142 7.2565 H 0 0 0 0 0 0 -0.6373 3.0101 6.1576 S 0 0 0 0 0 0 0.3503 0.1650 0.1987 H 0 0 0 0 0 0 0.6609 1.8394 -0.2961 H 0 0 0 0 0 0 -0.8516 1.0471 -0.7492 H 0 0 0 0 0 0 1.0288 1.6321 2.4103 H 0 0 0 0 0 0 -1.5103 2.4362 3.5202 H 0 0 0 0 0 0 3.2017 1.0311 6.7123 H 0 0 0 0 0 0 4.1267 2.5086 6.3410 H 0 0 0 0 0 0 0.6903 2.8112 9.2509 H 0 0 0 0 0 0 1.1885 4.2476 8.3151 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 17 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 M END > ZINC02194381 > 8_R_7_15_10_9 > 15_S_17_14_8_16 > -58.5655 > 0.000109849 > 1 > 8_R_7_15_10_9 > 15_S_17_14_8_16 > 8_R_7_15_10_9 > 15_S_17_14_8_16 > ZINC02194381-507 $$$$ ZINC02194382 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 2.4300 1.0362 -0.0024 C 0 0 0 0 0 0 1.0694 1.7145 0.0352 C 0 0 0 0 0 0 0.9764 2.9403 0.0830 O 0 0 0 0 0 0 -0.0107 0.9312 0.0144 N 0 0 0 0 0 0 -1.2714 1.5008 0.0458 N 0 0 0 0 0 0 -2.4116 0.7297 0.0220 C 0 0 0 0 0 0 -2.4389 -0.5549 -0.0298 N 0 0 0 0 0 0 -3.8132 -1.0500 -0.0316 C 0 0 2 0 0 0 -3.9708 -1.6590 0.8607 H 0 0 0 0 0 0 -4.0615 -1.9395 -1.2583 C 0 0 0 0 0 0 -5.8057 -1.6940 -1.6667 S 0 0 0 0 0 0 -6.6173 -2.4283 -0.6886 O 0 0 0 0 0 0 -6.0164 -1.8258 -3.1128 O 0 0 0 0 0 0 -5.8035 0.0478 -1.1946 C 0 0 0 0 0 0 -4.8510 0.1235 0.0072 C 0 0 2 0 0 0 -5.4314 0.0420 0.9274 H 0 0 0 0 0 0 -3.9254 1.6654 0.0547 S 0 0 0 0 0 0 2.5385 0.4481 -0.9135 H 0 0 0 0 0 0 3.2258 1.7813 0.0198 H 0 0 0 0 0 0 2.5533 0.3794 0.8585 H 0 0 0 0 0 0 0.0014 -0.0798 -0.0245 H 0 0 0 0 0 0 -1.2526 2.5161 0.0831 H 0 0 0 0 0 0 -3.8820 -2.9976 -1.0771 H 0 0 0 0 0 0 -3.4841 -1.6230 -2.1251 H 0 0 0 0 0 0 -6.8219 0.3606 -0.9735 H 0 0 0 0 0 0 -5.4303 0.6054 -2.0515 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 17 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 M END > ZINC02194382 > 8_R_7_15_10_9 > 15_R_17_14_8_16 > -69.4892 > 6.35581e-05 > 1 > 8_R_7_15_10_9 > 15_R_17_14_8_16 > 8_R_7_15_10_9 > 15_R_17_14_8_16 > ZINC02194382-508 $$$$ ZINC02199966 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 3.4393 1.0336 -1.3891 C 0 0 0 0 0 0 3.8923 0.7308 -2.6951 C 0 0 0 0 0 0 3.1829 1.3106 -3.7594 C 0 0 0 0 0 0 2.0962 2.1421 -3.5781 C 0 0 0 0 0 0 1.6326 2.4597 -2.2920 C 0 0 0 0 0 0 2.3218 1.8882 -1.1979 C 0 0 0 0 0 0 1.7390 2.2347 0.4575 S 0 0 0 0 0 0 1.5879 3.6888 0.5961 O 0 0 0 0 0 0 2.5294 1.4524 1.4189 O 0 0 0 0 0 0 0.1625 1.5750 0.4471 N 0 0 2 0 0 0 0.0156 0.1272 0.3569 C 0 0 0 0 0 0 -1.2221 -0.1667 -0.4932 C 0 0 0 0 0 0 -1.0813 0.5293 -1.7208 O 0 0 0 0 0 0 1.6212 2.5391 -4.7954 O 0 0 0 0 0 0 2.3928 1.9695 -5.7757 C 0 0 0 0 0 0 2.2414 2.1097 -6.9841 O 0 0 0 0 0 0 3.3584 1.2127 -5.1288 N 0 0 0 0 0 0 4.0604 0.6877 -5.6255 H 0 0 0 0 0 0 3.9406 0.6143 -0.5282 H 0 0 0 0 0 0 4.7407 0.0826 -2.8605 H 0 0 0 0 0 0 0.7819 3.1061 -2.1373 H 0 0 0 0 0 0 -0.3844 2.0144 -0.2946 H 0 0 0 0 0 0 0.9023 -0.3135 -0.1013 H 0 0 0 0 0 0 -0.0711 -0.2944 1.3592 H 0 0 0 0 0 0 -1.3153 -1.2384 -0.6770 H 0 0 0 0 0 0 -2.1314 0.1583 0.0161 H 0 0 0 0 0 0 -1.8178 0.3146 -2.2770 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 17 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 M END > ZINC02199966 > -24.0545 > 0.000190142 > 1 > 10_S_7_11_22 > 10_S_7_11_22 > ZINC02199966-509 $$$$ ZINC02201478 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 9.2289 1.9639 0.2679 C 0 0 0 0 0 0 8.3125 1.1984 0.8785 C 0 0 0 0 0 0 7.0866 1.7389 1.5807 C 0 0 0 0 0 0 5.8743 1.2453 0.9352 N 0 0 0 0 0 0 4.6166 1.4863 1.3814 C 0 0 0 0 0 0 4.2311 2.3670 2.7474 S 0 0 0 0 0 0 3.7283 0.8951 0.5451 N 0 0 0 0 0 0 2.2766 0.8370 0.7429 C 0 0 1 0 0 0 2.0550 0.5847 1.7821 H 0 0 0 0 0 0 1.5674 2.1605 0.3938 C 0 0 0 0 0 0 -0.0736 1.7182 -0.2525 S 0 0 0 0 0 0 -0.1223 2.0851 -1.6730 O 0 0 0 0 0 0 -1.1194 2.1313 0.6900 O 0 0 0 0 0 0 0.1556 -0.0776 -0.1399 C 0 0 0 0 0 0 1.6684 -0.2637 -0.1521 C 0 0 2 0 0 0 2.0250 -0.1389 -1.1769 H 0 0 0 0 0 0 2.0287 -1.5483 0.3157 O 0 0 0 0 0 0 10.0906 1.5254 -0.2144 H 0 0 0 0 0 0 9.1337 3.0402 0.2412 H 0 0 0 0 0 0 8.4420 0.1250 0.8904 H 0 0 0 0 0 0 7.0949 2.8303 1.5670 H 0 0 0 0 0 0 7.1130 1.4245 2.6257 H 0 0 0 0 0 0 6.0085 0.7193 0.0873 H 0 0 0 0 0 0 4.0856 0.2964 -0.1814 H 0 0 0 0 0 0 2.0777 2.7289 -0.3811 H 0 0 0 0 0 0 1.4395 2.8034 1.2646 H 0 0 0 0 0 0 -0.2888 -0.3882 0.8055 H 0 0 0 0 0 0 -0.3749 -0.5494 -0.9646 H 0 0 0 0 0 0 1.7069 -2.2078 -0.2818 H 0 0 0 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 29 1 0 0 0 M END > ZINC02201478 > 8_R_7_10_15_9 > 15_R_17_14_8_16 > -57.0173 > 8.78745e-05 > 1 > 8_R_7_10_15_9 > 15_R_17_14_8_16 > 8_R_7_10_15_9 > 15_R_17_14_8_16 > ZINC02201478-510 $$$$ ZINC02205734 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -0.3332 2.0433 0.0129 C 0 0 0 0 0 0 -0.0989 0.5308 0.1600 C 0 0 0 0 0 0 -1.3389 -0.2539 -0.0153 N 0 0 0 0 0 0 -2.0380 -0.5413 1.2533 C 0 0 0 0 0 0 -3.2186 0.4113 1.5124 C 0 0 0 0 0 0 -1.7855 -0.6911 -1.2442 C 0 0 0 0 0 0 -0.9925 -0.3969 -2.6947 S 0 0 0 0 0 0 -3.2351 -1.7144 -1.1873 S 0 0 0 0 0 0 -4.1154 -1.3226 -2.7436 C 0 0 1 0 0 0 -3.4383 -1.3498 -3.5935 H 0 0 0 0 0 0 -5.1818 -2.3803 -3.0761 C 0 0 0 0 0 0 -5.0104 -3.5661 -2.7912 O 0 0 0 0 0 0 -6.2774 -2.0115 -3.7447 N 0 0 0 0 0 0 -6.5458 -0.6840 -4.0249 C 0 0 0 0 0 0 -5.8893 0.3157 -3.5471 N 0 0 0 0 0 0 -4.8052 0.0718 -2.7075 C 0 0 0 0 0 0 -4.3479 0.9497 -1.9790 O 0 0 0 0 0 0 -7.6223 -0.5160 -4.8608 N 0 0 0 0 0 0 0.6078 2.5872 0.0939 H 0 0 0 0 0 0 -0.7716 2.2897 -0.9548 H 0 0 0 0 0 0 -0.9977 2.4254 0.7863 H 0 0 0 0 0 0 0.6740 0.2063 -0.5374 H 0 0 0 0 0 0 0.3331 0.3364 1.1416 H 0 0 0 0 0 0 -2.3695 -1.5791 1.2928 H 0 0 0 0 0 0 -1.3432 -0.4546 2.0887 H 0 0 0 0 0 0 -3.7157 0.1613 2.4496 H 0 0 0 0 0 0 -2.8908 1.4472 1.5851 H 0 0 0 0 0 0 -3.9681 0.3626 0.7225 H 0 0 0 0 0 0 -6.9195 -2.7421 -4.0010 H 0 0 0 0 0 0 -7.9207 0.4142 -5.1190 H 0 0 0 0 0 0 -8.1726 -1.2412 -5.2914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC02205734 > 9_S_8_16_11_10 > -55.6388 > 8.31915e-05 > 1 > 9_S_8_16_11_10 > 9_S_8_16_11_10 > ZINC02205734-511 $$$$ ZINC02205735 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -3.4333 8.8330 -1.3201 C 0 0 0 0 0 0 -3.6059 7.4657 -2.0011 C 0 0 0 0 0 0 -2.3282 6.7343 -2.0963 N 0 0 0 0 0 0 -1.6035 7.0345 -3.3441 C 0 0 0 0 0 0 -1.9397 6.0315 -4.4596 C 0 0 0 0 0 0 -1.8604 5.8802 -1.1206 C 0 0 0 0 0 0 -2.6929 5.5583 0.3020 S 0 0 0 0 0 0 -0.3192 5.0916 -1.5245 S 0 0 0 0 0 0 0.3284 4.4356 0.0578 C 0 0 2 0 0 0 -0.4607 3.9726 0.6445 H 0 0 0 0 0 0 1.0205 5.5263 0.9020 C 0 0 0 0 0 0 0.6655 6.7042 0.8425 O 0 0 0 0 0 0 1.9965 5.1709 1.7403 N 0 0 0 0 0 0 2.5374 3.8984 1.7242 C 0 0 0 0 0 0 2.2695 2.9962 0.8441 N 0 0 0 0 0 0 1.3378 3.2782 -0.1537 C 0 0 0 0 0 0 1.2347 2.5745 -1.1560 O 0 0 0 0 0 0 3.4348 3.6811 2.7407 N 0 0 0 0 0 0 -4.3823 9.3681 -1.2842 H 0 0 0 0 0 0 -3.0787 8.7256 -0.2945 H 0 0 0 0 0 0 -2.7200 9.4595 -1.8559 H 0 0 0 0 0 0 -4.0059 7.6181 -3.0043 H 0 0 0 0 0 0 -4.3717 6.8810 -1.4903 H 0 0 0 0 0 0 -1.8785 8.0343 -3.6827 H 0 0 0 0 0 0 -0.5264 7.0950 -3.1869 H 0 0 0 0 0 0 -1.6417 5.0165 -4.1956 H 0 0 0 0 0 0 -3.0087 6.0192 -4.6734 H 0 0 0 0 0 0 -1.4223 6.2943 -5.3825 H 0 0 0 0 0 0 2.3754 5.8946 2.3274 H 0 0 0 0 0 0 3.6765 4.3213 3.4797 H 0 0 0 0 0 0 3.9076 2.7914 2.8164 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC02205735 > 9_R_8_16_11_10 > -55.1075 > 4.98588e-05 > 1 > 9_R_8_16_11_10 > 9_R_8_16_11_10 > ZINC02205735-512 $$$$ ZINC02212461 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -1.2267 2.2184 -0.0072 C 0 0 0 0 0 0 0.0143 1.3439 0.0140 C 0 0 0 0 0 0 -0.0194 -0.0122 -0.0213 C 0 0 0 0 0 0 1.2541 -0.7345 -0.0202 C 0 0 0 0 0 0 1.3638 -1.9636 -0.0305 O 0 0 0 0 0 0 2.4785 0.0270 0.0113 N 0 0 0 0 0 0 2.4341 1.3645 0.0467 C 0 0 0 0 0 0 1.2162 2.0379 0.0584 N 0 0 0 0 0 0 1.2443 3.0481 0.0720 H 0 0 0 0 0 0 3.6380 1.9187 0.0736 N 0 0 0 0 0 0 4.4034 0.7880 0.0571 C 0 0 0 0 0 0 3.7718 -0.3782 0.0191 N 0 0 0 0 0 0 5.7898 0.8748 0.0805 N 0 0 0 0 0 0 -1.3025 -0.8269 -0.1049 C 0 0 0 0 0 0 -1.6745 -1.1191 -1.5583 C 0 0 0 0 0 0 -1.0404 -0.6608 -2.5102 O 0 0 0 0 0 0 -2.7520 -1.9045 -1.6532 O 0 0 0 0 0 0 -3.2173 -2.2798 -2.9377 C 0 0 0 0 0 0 -1.8483 2.0213 0.8670 H 0 0 0 0 0 0 -0.9808 3.2810 -0.0086 H 0 0 0 0 0 0 -1.8188 2.0141 -0.9005 H 0 0 0 0 0 0 6.2185 1.7735 -0.0727 H 0 0 0 0 0 0 6.3223 0.0392 -0.1054 H 0 0 0 0 0 0 -1.1830 -1.7675 0.4336 H 0 0 0 0 0 0 -2.1225 -0.2888 0.3680 H 0 0 0 0 0 0 -4.0953 -2.9186 -2.8436 H 0 0 0 0 0 0 -3.4946 -1.4018 -3.5226 H 0 0 0 0 0 0 -2.4502 -2.8322 -3.4822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 10 2 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC02212461 > -54.3149 > 8.59294e-05 > 1 > ZINC02212461-513 $$$$ ZINC02212478 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -3.9894 -2.4613 0.0037 C 0 0 0 0 0 0 -3.8447 -0.9561 0.0143 C 0 0 0 0 0 0 -4.9607 -0.1090 0.0229 C 0 0 0 0 0 0 -4.6905 1.2655 0.0290 C 0 0 0 0 0 0 -3.4335 1.7400 0.0230 N 0 0 0 0 0 0 -2.4460 0.8505 0.0140 C 0 0 0 0 0 0 -2.5973 -0.4692 0.0088 N 0 0 0 0 0 0 -1.1933 1.4235 0.0088 N 0 0 0 0 0 0 0.1178 0.9704 0.0037 C 0 0 0 0 0 0 1.0749 2.0007 -0.0012 N 0 0 0 0 0 0 2.3135 1.6319 -0.0060 C 0 0 0 0 0 0 2.6735 0.2891 -0.0061 N 0 0 0 0 0 0 3.6402 0.0077 -0.0099 H 0 0 0 0 0 0 1.7417 -0.6924 -0.0012 C 0 0 0 0 0 0 2.1038 -1.8670 -0.0014 O 0 0 0 0 0 0 0.3960 -0.3035 0.0040 N 0 0 0 0 0 0 3.3774 2.5034 -0.0113 N 0 0 0 0 0 0 -5.8033 2.2897 0.0338 C 0 0 0 0 0 0 -4.2467 -2.8058 -0.9974 H 0 0 0 0 0 0 -3.0578 -2.9438 0.3024 H 0 0 0 0 0 0 -4.7715 -2.7763 0.6939 H 0 0 0 0 0 0 -5.9693 -0.4961 0.0231 H 0 0 0 0 0 0 -1.2951 2.4187 0.0105 H 0 0 0 0 0 0 4.3513 2.2469 -0.0152 H 0 0 0 0 0 0 3.2320 3.5019 -0.0118 H 0 0 0 0 0 0 -6.0699 2.5565 -0.9886 H 0 0 0 0 0 0 -6.6892 1.8973 0.5325 H 0 0 0 0 0 0 -5.4933 3.1952 0.5561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC02212478 > -153.07 > 0.000114331 > 1 > ZINC02212478-514 $$$$ ZINC02212478 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -4.0340 -2.4489 -0.0772 C 0 0 0 0 0 0 -3.8657 -0.9466 -0.0519 C 0 0 0 0 0 0 -4.9687 -0.0823 -0.0542 C 0 0 0 0 0 0 -4.6759 1.2877 -0.0330 C 0 0 0 0 0 0 -3.4106 1.7403 -0.0161 N 0 0 0 0 0 0 -2.4375 0.8357 -0.0164 C 0 0 0 0 0 0 -2.6076 -0.4816 -0.0350 N 0 0 0 0 0 0 -1.1729 1.3822 0.0014 N 0 0 0 0 0 0 0.1497 0.9789 0.0145 C 0 0 0 0 0 0 1.0109 1.9937 0.0218 N 0 0 0 0 0 0 2.2650 1.5844 0.0397 C 0 0 0 0 0 0 2.7319 0.3561 0.0362 N 0 0 0 0 0 0 1.3014 -2.3173 0.0168 H 0 0 0 0 0 0 1.7524 -0.5317 0.0274 C 0 0 0 0 0 0 2.1090 -1.8304 0.0245 O 0 0 0 0 0 0 0.4546 -0.3165 0.0153 N 0 0 0 0 0 0 3.2043 2.5683 0.0576 N 0 0 0 0 0 0 -5.7704 2.3312 -0.0372 C 0 0 0 0 0 0 -4.0655 -2.8035 -1.1070 H 0 0 0 0 0 0 -3.2012 -2.9377 0.4293 H 0 0 0 0 0 0 -4.9563 -2.7445 0.4221 H 0 0 0 0 0 0 -5.9836 -0.4510 -0.0727 H 0 0 0 0 0 0 -1.2376 2.3821 0.0105 H 0 0 0 0 0 0 4.1529 2.2957 -0.1410 H 0 0 0 0 0 0 2.9040 3.5013 -0.1691 H 0 0 0 0 0 0 -6.0105 2.6161 -1.0612 H 0 0 0 0 0 0 -6.6731 1.9486 0.4383 H 0 0 0 0 0 0 -5.4542 3.2238 0.5033 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC02212478 > -290.737 > 0.00015143 > 1 > ZINC02212478-515 $$$$ ZINC02212478 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.9887 -0.9269 -2.3644 C 0 0 0 0 0 0 -3.2553 -0.0751 -1.1429 C 0 0 0 0 0 0 -4.5577 0.2497 -0.7440 C 0 0 0 0 0 0 -4.6808 1.0450 0.4029 C 0 0 0 0 0 0 -3.6017 1.4672 1.0808 N 0 0 0 0 0 0 -2.4160 1.1051 0.6210 C 0 0 0 0 0 0 -2.1771 0.3534 -0.4595 N 0 0 0 0 0 0 -1.3455 1.5666 1.3536 N 0 0 0 0 0 0 0.0338 1.4318 1.2354 C 0 0 0 0 0 0 0.5241 0.6908 0.1843 N 0 0 0 0 0 0 1.8762 0.5244 0.0185 C 0 0 0 0 0 0 2.7201 1.0532 0.8362 N 0 0 0 0 0 0 -0.1711 0.2911 -0.4371 H 0 0 0 0 0 0 2.2276 1.8141 1.9163 C 0 0 0 0 0 0 3.0049 2.3283 2.7090 O 0 0 0 0 0 0 0.8378 1.9846 2.0859 N 0 0 0 0 0 0 2.3054 -0.2290 -1.0543 N 0 0 0 0 0 0 -6.0320 1.4616 0.9405 C 0 0 0 0 0 0 -3.9188 -1.2194 -2.8520 H 0 0 0 0 0 0 -2.3858 -0.3759 -3.0863 H 0 0 0 0 0 0 -2.4525 -1.8336 -2.0842 H 0 0 0 0 0 0 -5.4261 -0.0939 -1.2891 H 0 0 0 0 0 0 -1.6669 2.1151 2.1342 H 0 0 0 0 0 0 3.2974 -0.3627 -1.1929 H 0 0 0 0 0 0 1.7397 -0.6847 -1.7499 H 0 0 0 0 0 0 -6.7553 1.5684 0.1323 H 0 0 0 0 0 0 -6.4032 0.7142 1.6416 H 0 0 0 0 0 0 -5.9643 2.4169 1.4621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 13 1 0 0 0 10 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC02212478 > -173.363 > 0.000119624 > 1 > ZINC02212478-516 $$$$ ZINC02212478 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -4.0340 -2.4489 -0.0772 C 0 0 0 0 0 0 -3.8657 -0.9466 -0.0519 C 0 0 0 0 0 0 -4.9687 -0.0823 -0.0542 C 0 0 0 0 0 0 -4.6759 1.2877 -0.0330 C 0 0 0 0 0 0 -3.4106 1.7403 -0.0161 N 0 0 0 0 0 0 -2.4375 0.8357 -0.0164 C 0 0 0 0 0 0 -2.6076 -0.4816 -0.0350 N 0 0 0 0 0 0 -1.1729 1.3822 0.0014 N 0 0 0 0 0 0 0.1497 0.9789 0.0145 C 0 0 0 0 0 0 1.0109 1.9937 0.0218 N 0 0 0 0 0 0 2.2650 1.5844 0.0397 C 0 0 0 0 0 0 2.7319 0.3561 0.0362 N 0 0 0 0 0 0 1.3014 -2.3173 0.0168 H 0 0 0 0 0 0 1.7524 -0.5317 0.0274 C 0 0 0 0 0 0 2.1090 -1.8304 0.0245 O 0 0 0 0 0 0 0.4546 -0.3165 0.0153 N 0 0 0 0 0 0 3.2043 2.5683 0.0576 N 0 0 0 0 0 0 -5.7704 2.3312 -0.0372 C 0 0 0 0 0 0 -4.0655 -2.8035 -1.1070 H 0 0 0 0 0 0 -3.2012 -2.9377 0.4293 H 0 0 0 0 0 0 -4.9563 -2.7445 0.4221 H 0 0 0 0 0 0 -5.9836 -0.4510 -0.0727 H 0 0 0 0 0 0 -1.2376 2.3821 0.0105 H 0 0 0 0 0 0 4.1529 2.2957 -0.1410 H 0 0 0 0 0 0 2.9040 3.5013 -0.1691 H 0 0 0 0 0 0 -6.0105 2.6161 -1.0612 H 0 0 0 0 0 0 -6.6731 1.9486 0.4383 H 0 0 0 0 0 0 -5.4542 3.2238 0.5033 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC02212478 > -290.737 > 0.00015143 > 1 > ZINC02212478-517 $$$$ ZINC02215126 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.6738 -1.0145 3.2912 C 0 0 0 0 0 0 -2.9831 -0.5018 3.4480 C 0 0 0 0 0 0 -4.0292 -1.2713 2.9136 C 0 0 0 0 0 0 -3.8273 -2.4719 2.2629 C 0 0 0 0 0 0 -2.5371 -2.9996 2.0960 C 0 0 0 0 0 0 -1.4605 -2.2478 2.6210 C 0 0 0 0 0 0 0.2080 -2.8600 2.4243 S 0 0 0 0 0 0 0.1683 -4.2968 2.1197 O 0 0 0 0 0 0 1.0313 -2.3433 3.5272 O 0 0 0 0 0 0 0.7280 -2.0608 0.9968 N 0 0 1 0 0 0 0.7324 -0.6513 0.8819 N 0 0 0 0 0 0 0.1270 -0.0435 -0.3113 C 0 0 0 0 0 0 -0.0831 1.4735 -0.1578 C 0 0 0 0 0 0 1.1494 2.0961 0.1867 O 0 0 0 0 0 0 1.6726 1.6059 1.4164 C 0 0 0 0 0 0 1.9292 0.0925 1.3043 C 0 0 0 0 0 0 -5.0305 -2.9754 1.8582 O 0 0 0 0 0 0 -6.0222 -2.1089 2.2421 C 0 0 0 0 0 0 -7.2224 -2.2512 2.0381 O 0 0 0 0 0 0 -5.3963 -1.0568 2.8941 N 0 0 0 0 0 0 -5.9053 -0.2782 3.2815 H 0 0 0 0 0 0 -0.8228 -0.4695 3.6747 H 0 0 0 0 0 0 -3.1643 0.4358 3.9535 H 0 0 0 0 0 0 -2.3676 -3.9374 1.5875 H 0 0 0 0 0 0 1.6137 -2.4634 0.6935 H 0 0 0 0 0 0 -0.8294 -0.5270 -0.5148 H 0 0 0 0 0 0 0.7711 -0.2367 -1.1703 H 0 0 0 0 0 0 -0.4493 1.8999 -1.0919 H 0 0 0 0 0 0 -0.8346 1.6836 0.6051 H 0 0 0 0 0 0 0.9783 1.8200 2.2306 H 0 0 0 0 0 0 2.6012 2.1299 1.6435 H 0 0 0 0 0 0 2.2725 -0.2900 2.2668 H 0 0 0 0 0 0 2.7294 -0.0869 0.5849 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 M END > ZINC02215126 > 29.1008 > 6.95668e-05 > 1 > 10_R_7_11_25 > 10_R_7_11_25 > ZINC02215126-518 $$$$ ZINC02215932 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 2.8531 -3.2300 -0.0212 C 0 0 0 0 0 0 1.8013 -1.7519 -0.0510 S 0 0 0 0 0 0 2.8944 -0.3606 -0.0261 C 0 0 0 0 0 0 2.4166 0.9707 -0.0071 C 0 0 0 0 0 0 1.1171 1.6127 -0.0001 C 0 0 0 0 0 0 1.1939 2.9749 0.0195 C 0 0 0 0 0 0 -0.0094 3.7389 0.0281 C 0 0 0 0 0 0 -1.2202 3.1366 0.0171 C 0 0 0 0 0 0 -1.3357 1.6687 -0.0043 C 0 0 0 0 0 0 -2.4037 1.0674 -0.0154 O 0 0 0 0 0 0 -0.1646 0.9897 -0.0116 N 0 0 0 0 0 0 -0.2228 -0.0196 -0.0258 H 0 0 0 0 0 0 0.1350 5.0724 0.0474 O 0 0 0 0 0 0 2.8170 3.5988 0.0313 S 0 0 0 0 0 0 3.4611 1.9508 0.0093 C 0 0 0 0 0 0 4.8011 1.6897 0.0075 N 0 0 0 0 0 0 5.0547 0.3917 -0.0069 C 0 0 0 0 0 0 4.2164 -0.6305 -0.0287 N 0 0 0 0 0 0 6.3696 0.0603 -0.0020 N 0 0 0 0 0 0 2.2413 -4.1315 -0.0280 H 0 0 0 0 0 0 3.5078 -3.2470 -0.8927 H 0 0 0 0 0 0 3.4725 -3.2360 0.8759 H 0 0 0 0 0 0 -2.1301 3.7172 0.0236 H 0 0 0 0 0 0 -0.7259 5.4617 0.0521 H 0 0 0 0 0 0 6.6194 -0.8934 -0.2056 H 0 0 0 0 0 0 7.0407 0.7922 -0.1711 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 18 2 0 0 0 3 4 1 0 0 0 4 15 2 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 25 1 0 0 0 19 26 1 0 0 0 M END > ZINC02215932 > -59.6574 > 0.000161843 > 1 > ZINC02215932-519 $$$$ ZINC02215932 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 2.9025 -3.2543 -0.0129 C 0 0 0 0 0 0 1.8206 -1.8000 -0.0654 S 0 0 0 0 0 0 2.8809 -0.3828 -0.0298 C 0 0 0 0 0 0 2.3986 0.9464 -0.0070 C 0 0 0 0 0 0 1.0674 1.5735 -0.0017 C 0 0 0 0 0 0 1.1712 3.0021 0.0253 C 0 0 0 0 0 0 0.0067 3.7820 0.0346 C 0 0 0 0 0 0 -1.2369 3.1355 0.0168 C 0 0 0 0 0 0 -1.2469 1.7304 -0.0098 C 0 0 0 0 0 0 -2.4385 1.0754 -0.0278 O 0 0 0 0 0 0 -0.1319 0.9753 -0.0190 N 0 0 0 0 0 0 -3.1860 1.6469 -0.0149 H 0 0 0 0 0 0 0.0861 5.1451 0.0602 O 0 0 0 0 0 0 2.8381 3.5678 0.0435 S 0 0 0 0 0 0 3.4389 1.9188 0.0164 C 0 0 0 0 0 0 4.7765 1.6568 0.0174 N 0 0 0 0 0 0 5.0327 0.3661 0.0012 C 0 0 0 0 0 0 4.2037 -0.6536 -0.0301 N 0 0 0 0 0 0 6.3474 0.0472 0.0075 N 0 0 0 0 0 0 2.3093 -4.1679 -0.0214 H 0 0 0 0 0 0 3.5680 -3.2612 -0.8762 H 0 0 0 0 0 0 3.5100 -3.2397 0.8921 H 0 0 0 0 0 0 -2.1572 3.6978 0.0230 H 0 0 0 0 0 0 -0.7504 5.5809 0.0680 H 0 0 0 0 0 0 6.5908 -0.8919 -0.2565 H 0 0 0 0 0 0 6.9886 0.7942 -0.2005 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 18 2 0 0 0 3 4 1 0 0 0 4 15 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 23 1 0 0 0 8 9 1 0 0 0 9 11 2 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 25 1 0 0 0 19 26 1 0 0 0 M END > ZINC02215932 > -140.815 > 0.000133786 > 1 > ZINC02215932-520 $$$$ ZINC02215932 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 2.9025 -3.2543 -0.0129 C 0 0 0 0 0 0 1.8206 -1.8000 -0.0654 S 0 0 0 0 0 0 2.8809 -0.3828 -0.0298 C 0 0 0 0 0 0 2.3986 0.9464 -0.0070 C 0 0 0 0 0 0 1.0674 1.5735 -0.0017 C 0 0 0 0 0 0 1.1712 3.0021 0.0253 C 0 0 0 0 0 0 0.0067 3.7820 0.0346 C 0 0 0 0 0 0 -1.2369 3.1355 0.0168 C 0 0 0 0 0 0 -1.2469 1.7304 -0.0098 C 0 0 0 0 0 0 -2.4385 1.0754 -0.0278 O 0 0 0 0 0 0 -0.1319 0.9753 -0.0190 N 0 0 0 0 0 0 -3.1860 1.6469 -0.0149 H 0 0 0 0 0 0 0.0861 5.1451 0.0602 O 0 0 0 0 0 0 2.8381 3.5678 0.0435 S 0 0 0 0 0 0 3.4389 1.9188 0.0164 C 0 0 0 0 0 0 4.7765 1.6568 0.0174 N 0 0 0 0 0 0 5.0327 0.3661 0.0012 C 0 0 0 0 0 0 4.2037 -0.6536 -0.0301 N 0 0 0 0 0 0 6.3474 0.0472 0.0075 N 0 0 0 0 0 0 2.3093 -4.1679 -0.0214 H 0 0 0 0 0 0 3.5680 -3.2612 -0.8762 H 0 0 0 0 0 0 3.5100 -3.2397 0.8921 H 0 0 0 0 0 0 -2.1572 3.6978 0.0230 H 0 0 0 0 0 0 -0.7504 5.5809 0.0680 H 0 0 0 0 0 0 6.5908 -0.8919 -0.2565 H 0 0 0 0 0 0 6.9886 0.7942 -0.2005 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 18 2 0 0 0 3 4 1 0 0 0 4 15 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 23 1 0 0 0 8 9 1 0 0 0 9 11 2 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 25 1 0 0 0 19 26 1 0 0 0 M END > ZINC02215932 > -140.815 > 0.000133786 > 1 > ZINC02215932-521 $$$$ ZINC02217640 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -1.3672 2.1225 0.8468 C 0 0 0 0 0 0 -1.2293 3.5220 0.7469 C 0 0 0 0 0 0 -0.1487 4.0664 0.0275 C 0 0 0 0 0 0 0.7905 3.2265 -0.5986 C 0 0 0 0 0 0 0.6521 1.8274 -0.4977 C 0 0 0 0 0 0 -0.4235 1.2654 0.2230 C 0 0 0 0 0 0 -0.4990 -0.1470 0.2807 N 0 0 0 0 0 0 -1.4447 -0.6504 0.9119 N 0 0 0 0 0 0 -1.4154 -2.4115 0.8753 S 0 0 0 0 0 0 -2.9776 -2.6344 -0.0213 C 0 0 0 0 0 0 -2.8636 -2.2122 -1.4925 C 0 0 0 0 0 0 -4.0853 -2.4671 -2.1571 O 0 0 0 0 0 0 0.0284 5.8418 -0.1258 S 0 0 0 0 0 0 -1.2040 6.4824 0.3513 O 0 0 0 0 0 0 1.3470 6.2488 0.3747 O 0 0 0 0 0 0 0.0541 6.0728 -1.8089 N 0 0 0 0 0 0 -2.1997 1.7215 1.4068 H 0 0 0 0 0 0 -1.9443 4.1789 1.2209 H 0 0 0 0 0 0 1.6115 3.6654 -1.1471 H 0 0 0 0 0 0 1.3773 1.1833 -0.9743 H 0 0 0 0 0 0 -3.2545 -3.6872 0.0404 H 0 0 0 0 0 0 -3.7634 -2.0704 0.4822 H 0 0 0 0 0 0 -2.6262 -1.1506 -1.5723 H 0 0 0 0 0 0 -2.0614 -2.7636 -1.9849 H 0 0 0 0 0 0 -4.0085 -2.1943 -3.0600 H 0 0 0 0 0 0 -0.8946 5.9741 -2.1624 H 0 0 0 0 0 0 0.4073 7.0097 -1.9907 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 M END > ZINC02217640 > -12.6367 > 0.000104977 > 1 > ZINC02217640-522 $$$$ ZINC02225549 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.5174 -2.2926 8.4088 C 0 0 0 0 0 0 -0.5193 -3.2084 7.1897 C 0 0 0 0 0 0 -0.6494 -4.4190 7.3619 O 0 0 0 0 0 0 -0.3609 -2.5789 5.8466 C 0 0 0 0 0 0 -0.3102 -3.4034 4.7005 C 0 0 0 0 0 0 -0.1597 -2.8454 3.4161 C 0 0 0 0 0 0 -0.0522 -1.4447 3.2559 C 0 0 0 0 0 0 -0.1176 -0.6176 4.3958 C 0 0 0 0 0 0 -0.2655 -1.1769 5.6803 C 0 0 0 0 0 0 0.0782 -0.8083 1.9942 N 0 0 0 0 0 0 0.5694 -1.2969 0.8410 C 0 0 0 0 0 0 1.0059 -2.4372 0.7030 O 0 0 0 0 0 0 0.6058 -0.3423 -0.3634 C 0 0 2 0 0 0 0.3960 -0.9603 -1.2367 H 0 0 0 0 0 0 1.9963 0.2829 -0.5500 C 0 0 0 0 0 0 2.3699 1.2924 0.5531 C 0 0 0 0 0 0 3.4801 1.1936 1.0691 O 0 0 0 0 0 0 1.4739 2.3089 0.8763 N 0 0 0 0 0 0 0.2408 2.2537 0.5004 C 0 0 0 0 0 0 -0.6720 0.9422 -0.3513 S 0 0 0 0 0 0 -0.6039 3.2987 0.7730 N 0 0 0 0 0 0 -1.3573 -1.6002 8.3647 H 0 0 0 0 0 0 -0.6066 -2.8836 9.3202 H 0 0 0 0 0 0 0.4122 -1.7264 8.4566 H 0 0 0 0 0 0 -0.3864 -4.4776 4.8011 H 0 0 0 0 0 0 -0.1347 -3.5117 2.5662 H 0 0 0 0 0 0 -0.0430 0.4558 4.2956 H 0 0 0 0 0 0 -0.3030 -0.5093 6.5281 H 0 0 0 0 0 0 -0.1496 0.1743 1.9691 H 0 0 0 0 0 0 2.7523 -0.5041 -0.5794 H 0 0 0 0 0 0 2.0532 0.7892 -1.5137 H 0 0 0 0 0 0 -1.5596 3.3491 0.4531 H 0 0 0 0 0 0 -0.2792 4.1500 1.2079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC02225549 > 13_S_20_11_15_14 > -25.2215 > 8.3041e-05 > 1 > 13_S_20_11_15_14 > 13_S_20_11_15_14 > ZINC02225549-523 $$$$ ZINC02279273 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 5.4503 0.7142 1.1879 C 0 0 0 0 0 0 4.5514 0.7599 -0.0641 C 0 0 0 0 0 0 3.5640 1.8862 0.0115 N 0 3 0 0 0 0 2.3312 1.4216 0.0157 C 0 0 0 0 0 0 1.1082 2.1444 0.0717 C 0 0 0 0 0 0 -0.0441 1.4215 0.0734 C 0 0 0 0 0 0 -0.0227 -0.0446 0.0101 C 0 0 0 0 0 0 1.1504 -0.7313 -0.0419 C 0 0 0 0 0 0 2.3516 0.0294 -0.0418 C 0 0 0 0 0 0 3.5971 -0.3966 -0.0949 N 0 3 0 0 0 0 4.0497 -1.5735 -0.1648 O 0 5 0 0 0 0 1.2341 -2.1154 -0.1031 N 0 0 0 0 0 0 0.0582 -2.8696 -0.2643 O 0 0 0 0 0 0 1.1515 3.5305 0.1300 N 0 0 0 0 0 0 -0.0387 4.2478 0.3459 O 0 0 0 0 0 0 3.9824 3.0766 0.0612 O 0 5 0 0 0 0 5.3897 0.8327 -1.3563 C 0 0 0 0 0 0 6.0994 -0.1615 1.1655 H 0 0 0 0 0 0 6.0746 1.6061 1.2477 H 0 0 0 0 0 0 4.8548 0.6637 2.0990 H 0 0 0 0 0 0 -1.0011 1.9226 0.1249 H 0 0 0 0 0 0 -0.9650 -0.5753 0.0025 H 0 0 0 0 0 0 2.1189 -2.6086 -0.2868 H 0 0 0 0 0 0 -0.1149 -3.2793 0.5730 H 0 0 0 0 0 0 2.0280 4.0512 0.2730 H 0 0 0 0 0 0 -0.2629 4.6514 -0.4823 H 0 0 0 0 0 0 4.7515 0.8639 -2.2389 H 0 0 0 0 0 0 6.0115 1.7282 -1.3633 H 0 0 0 0 0 0 6.0380 -0.0393 -1.4455 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M CHG 4 3 1 10 1 11 -1 16 -1 M END > ZINC02279273 > 43.1093 > 8.90272e-05 > 1 > ZINC02279273-524 $$$$ ZINC02280495 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 1.0355 4.4948 -0.8141 C 0 0 0 0 0 0 1.3659 5.8610 -0.7366 C 0 0 0 0 0 0 2.2504 6.3188 0.2559 C 0 0 0 0 0 0 2.8047 5.4081 1.1753 C 0 0 0 0 0 0 2.4732 4.0417 1.1007 C 0 0 0 0 0 0 1.5851 3.5678 0.1046 C 0 0 0 0 0 0 1.2521 2.1768 0.0261 N 0 0 0 0 0 0 2.1536 1.1759 0.0390 C 0 0 0 0 0 0 3.3675 1.2708 0.2270 O 0 0 0 0 0 0 1.4698 -0.1805 -0.1167 C 0 0 2 0 0 0 1.7103 -0.8006 0.7475 H 0 0 0 0 0 0 1.6626 -0.9751 -1.4423 C 0 0 1 0 0 0 2.5684 -1.5823 -1.4492 H 0 0 0 0 0 0 0.3617 -1.7810 -1.4287 C 0 0 0 0 0 0 -0.5291 -0.5320 -1.4254 C 0 0 1 0 0 0 -1.6005 -0.7357 -1.3980 H 0 0 0 0 0 0 -0.0148 0.1702 -0.1393 C 0 0 2 0 0 0 -0.5201 -0.2081 0.7498 H 0 0 0 0 0 0 0.0013 1.6977 -0.1127 C 0 0 0 0 0 0 -1.0366 2.3520 -0.2133 O 0 0 0 0 0 0 -0.0636 0.1744 -2.7206 C 0 0 1 0 0 0 -0.2665 1.2465 -2.7252 H 0 0 0 0 0 0 1.4417 -0.1781 -2.7590 C 0 0 1 0 0 0 1.6662 -0.8365 -3.6015 H 0 0 0 0 0 0 2.2443 0.9693 -2.8912 O 0 0 0 0 0 0 -0.7223 -0.4021 -3.8269 O 0 0 0 0 0 0 2.5649 7.6436 0.3184 O 0 0 0 0 0 0 0.3546 4.1687 -1.5868 H 0 0 0 0 0 0 0.9393 6.5596 -1.4413 H 0 0 0 0 0 0 3.4876 5.7430 1.9415 H 0 0 0 0 0 0 2.9140 3.3597 1.8136 H 0 0 0 0 0 0 0.2401 -2.4047 -0.5409 H 0 0 0 0 0 0 0.2254 -2.4094 -2.3118 H 0 0 0 0 0 0 2.2314 1.2559 -3.7929 H 0 0 0 0 0 0 -0.5397 0.1165 -4.5962 H 0 0 0 0 0 0 3.1743 7.8535 1.0084 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 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 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 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 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 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 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 M END > ZINC02280495 > 10_R_8_17_12_11 > 12_R_23_10_14_13 > 15_S_21_17_14_16 > 17_S_19_10_15_18 > 21_S_26_23_15_22 > 23_S_25_21_12_24 > 56.1292 > 0.000111087 > 1 > 10_R_8_17_12_11 > 12_R_23_10_14_13 > 15_S_21_17_14_16 > 17_S_19_10_15_18 > 21_S_26_23_15_22 > 23_S_25_21_12_24 > 10_R_8_17_12_11 > 12_R_23_10_14_13 > 15_S_21_17_14_16 > 17_S_19_10_15_18 > 21_S_26_23_15_22 > 23_S_25_21_12_24 > ZINC02280495-525 $$$$ ZINC02290705 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 2.2995 -2.6821 -0.2824 C 0 0 0 0 0 0 1.0419 -2.0106 0.1181 N 0 0 0 0 0 0 0.9466 -0.6598 0.0007 C 0 0 0 0 0 0 1.8895 0.0091 -0.4336 O 0 0 0 0 0 0 -0.3150 -0.0290 0.4078 C 0 0 0 0 0 0 -0.4539 1.3199 0.3164 C 0 0 0 0 0 0 -1.5618 2.0932 0.6453 N 0 0 0 0 0 0 -1.5163 3.4891 0.6156 N 0 0 0 0 0 0 -2.1028 4.2955 -0.2938 C 0 0 0 0 0 0 -2.1065 5.9392 -0.2065 S 0 0 0 0 0 0 -2.6867 3.6098 -1.2874 N 0 0 0 0 0 0 -1.3816 -0.9093 0.9055 C 0 0 0 0 0 0 -2.4821 -0.4652 1.2607 O 0 0 0 0 0 0 -1.1249 -2.2412 0.9643 N 0 0 0 0 0 0 0.0495 -2.8148 0.5858 C 0 0 0 0 0 0 0.2162 -4.0353 0.6608 O 0 0 0 0 0 0 -2.2161 -3.1022 1.4748 C 0 0 0 0 0 0 3.0853 -2.0234 -0.6540 H 0 0 0 0 0 0 2.7270 -3.2233 0.5636 H 0 0 0 0 0 0 2.1068 -3.4080 -1.0743 H 0 0 0 0 0 0 0.3631 1.9210 -0.0645 H 0 0 0 0 0 0 -2.3761 1.6603 1.0802 H 0 0 0 0 0 0 -1.0500 3.9237 1.4041 H 0 0 0 0 0 0 -2.6044 2.6063 -1.2940 H 0 0 0 0 0 0 -3.1466 4.1253 -2.0224 H 0 0 0 0 0 0 -2.5074 -2.7934 2.4803 H 0 0 0 0 0 0 -3.0962 -3.0186 0.8350 H 0 0 0 0 0 0 -1.9810 -4.1654 1.5389 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 15 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC02290705 > -20.3508 > 0.000162185 > 1 > ZINC02290705-526 $$$$ ZINC02325793 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 2.8813 -4.8050 1.8216 C 0 0 0 0 0 0 2.5284 -4.6119 0.3389 C 0 0 0 0 0 0 1.1612 -4.1776 0.1401 N 0 0 0 0 0 0 0.7711 -2.8382 0.1097 C 0 0 0 0 0 0 -0.5248 -2.4937 -0.1036 C 0 0 0 0 0 0 -1.5772 -3.4985 -0.2941 C 0 0 0 0 0 0 -2.7763 -3.2917 -0.4805 O 0 0 0 0 0 0 -1.1217 -4.8076 -0.2333 N 0 0 0 0 0 0 -1.8022 -5.5402 -0.3486 H 0 0 0 0 0 0 0.1906 -5.2002 -0.0187 C 0 0 0 0 0 0 0.4509 -6.4009 0.0283 O 0 0 0 0 0 0 -1.1328 -0.8234 -0.1580 S 0 0 0 0 0 0 -1.8523 -0.7696 -1.7594 C 0 0 0 0 0 0 -1.1710 -1.0121 -2.8862 N 0 0 0 0 0 0 -1.9753 -0.9135 -4.0134 N 0 0 0 0 0 0 -3.2312 -0.5964 -3.6974 C 0 0 0 0 0 0 -3.5502 -0.3705 -1.9872 S 0 0 0 0 0 0 -4.2252 -0.4402 -4.6421 N 0 0 0 0 0 0 1.7280 -1.8547 0.3144 N 0 0 0 0 0 0 2.7343 -3.8857 2.3889 H 0 0 0 0 0 0 2.2629 -5.5807 2.2747 H 0 0 0 0 0 0 3.9228 -5.1058 1.9361 H 0 0 0 0 0 0 2.6850 -5.5251 -0.2386 H 0 0 0 0 0 0 3.1657 -3.8652 -0.1333 H 0 0 0 0 0 0 -5.1895 -0.4752 -4.3500 H 0 0 0 0 0 0 -4.0314 -0.7750 -5.5740 H 0 0 0 0 0 0 1.4836 -0.8742 0.3087 H 0 0 0 0 0 0 2.6873 -2.0765 0.5337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 M END > ZINC02325793 > -31.2451 > 6.92965e-05 > 1 > ZINC02325793-527 $$$$ ZINC02326910 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -3.6549 -2.2028 0.0530 C 0 0 0 0 0 0 -3.9815 -0.7074 0.0896 C 0 0 0 0 0 0 -2.7719 0.0336 0.0938 O 0 0 0 0 0 0 -2.8154 1.3800 0.1270 C 0 0 0 0 0 0 -3.8745 2.0103 0.1547 O 0 0 0 0 0 0 -1.4545 2.0116 0.1277 C 0 0 0 0 0 0 -0.2923 1.1887 0.1887 C 0 0 0 0 0 0 0.9630 1.6216 0.1992 N 0 0 0 0 0 0 1.1605 2.9503 0.1646 C 0 0 0 0 0 0 2.2680 3.7704 0.1581 C 0 0 0 0 0 0 1.7603 5.0926 0.1140 C 0 0 0 0 0 0 0.4504 5.1613 0.0574 N 0 0 0 0 0 0 0.0571 3.8373 0.0963 N 0 0 0 0 0 0 -1.2326 3.3811 0.0753 C 0 0 0 0 0 0 -2.1973 4.3220 0.0005 N 0 0 0 0 0 0 3.6648 3.2940 0.2645 C 0 0 0 0 0 0 4.0140 2.3480 0.9557 O 0 0 0 0 0 0 4.5484 3.9617 -0.4671 N 0 0 0 0 0 0 -3.0852 -2.4583 -0.8407 H 0 0 0 0 0 0 -3.0674 -2.4975 0.9229 H 0 0 0 0 0 0 -4.5678 -2.7985 0.0490 H 0 0 0 0 0 0 -4.5642 -0.4707 0.9811 H 0 0 0 0 0 0 -4.5820 -0.4314 -0.7785 H 0 0 0 0 0 0 -0.3868 0.1081 0.2325 H 0 0 0 0 0 0 2.3372 6.0069 0.1301 H 0 0 0 0 0 0 -1.9154 5.2943 0.0397 H 0 0 0 0 0 0 -3.1797 4.0928 0.0806 H 0 0 0 0 0 0 4.2686 4.7030 -1.0850 H 0 0 0 0 0 0 5.5054 3.6478 -0.4218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC02326910 > -13.0827 > 7.42301e-05 > 1 > ZINC02326910-528 $$$$ ZINC02339373 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.8640 -5.9561 -3.1241 C 0 0 0 0 0 0 -0.4027 -5.5458 -3.3606 C 0 0 0 0 0 0 -0.2593 -4.1392 -3.6744 N 0 0 0 0 0 0 -0.0855 -3.1450 -2.7108 C 0 0 0 0 0 0 0.0601 -1.8446 -3.0716 C 0 0 0 0 0 0 0.0328 -1.4150 -4.4728 C 0 0 0 0 0 0 0.1478 -0.2638 -4.8937 O 0 0 0 0 0 0 -0.1600 -2.4511 -5.3749 N 0 0 0 0 0 0 -0.1954 -2.2158 -6.3531 H 0 0 0 0 0 0 -0.3164 -3.7899 -5.0487 C 0 0 0 0 0 0 -0.4994 -4.6031 -5.9523 O 0 0 0 0 0 0 0.2900 -0.4930 -1.9436 S 0 0 0 0 0 0 1.8848 0.0652 -2.4298 C 0 0 0 0 0 0 3.0026 -0.6362 -2.3012 N 0 0 0 0 0 0 3.9791 0.2031 -2.8037 N 0 0 0 0 0 0 3.4718 1.3343 -3.2012 N 0 0 0 0 0 0 2.1387 1.2649 -2.9694 N 0 0 0 0 0 0 1.2720 2.3749 -3.3081 C 0 0 0 0 0 0 -0.0745 -3.5012 -1.3700 N 0 0 0 0 0 0 -2.3115 -5.3832 -2.3116 H 0 0 0 0 0 0 -2.4670 -5.7959 -4.0187 H 0 0 0 0 0 0 -1.9331 -7.0128 -2.8656 H 0 0 0 0 0 0 0.0572 -6.1249 -4.1639 H 0 0 0 0 0 0 0.2159 -5.7358 -2.4844 H 0 0 0 0 0 0 0.9813 2.3002 -4.3559 H 0 0 0 0 0 0 0.3766 2.3579 -2.6874 H 0 0 0 0 0 0 1.7949 3.3181 -3.1484 H 0 0 0 0 0 0 0.1206 -2.8236 -0.6462 H 0 0 0 0 0 0 -0.1540 -4.4615 -1.0713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC02339373 > -25.6612 > 9.009e-05 > 1 > ZINC02339373-529 $$$$ ZINC02353706 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.2730 5.3524 -3.1712 C 0 0 0 0 0 0 -5.8088 5.2179 -4.4739 C 0 0 0 0 0 0 -5.0427 5.7429 -5.5273 C 0 0 0 0 0 0 -3.8251 6.3655 -5.3382 C 0 0 0 0 0 0 -3.2752 6.5112 -4.0546 C 0 0 0 0 0 0 -4.0236 5.9943 -2.9716 C 0 0 0 0 0 0 -3.3764 6.1215 -1.3108 S 0 0 0 0 0 0 -4.4250 6.6666 -0.4397 O 0 0 0 0 0 0 -2.0399 6.7297 -1.3697 O 0 0 0 0 0 0 -3.1725 4.4834 -0.8696 N 0 0 1 0 0 0 -2.0729 3.7348 -1.4674 C 0 0 0 0 0 0 -1.9189 2.4172 -0.7041 C 0 0 1 0 0 0 -2.8071 1.7944 -0.8311 H 0 0 0 0 0 0 -0.6643 1.6183 -1.0497 C 0 0 0 0 0 0 -0.3391 0.8792 0.2426 C 0 0 0 0 0 0 -1.2750 1.4999 1.2835 C 0 0 0 0 0 0 -1.7464 2.6937 0.6764 O 0 0 0 0 0 0 -3.3266 6.7612 -6.5465 O 0 0 0 0 0 0 -4.2143 6.4015 -7.5285 C 0 0 0 0 0 0 -4.0799 6.6020 -8.7302 O 0 0 0 0 0 0 -5.2733 5.7718 -6.8916 N 0 0 0 0 0 0 -6.0709 5.4115 -7.3912 H 0 0 0 0 0 0 -5.8082 4.9705 -2.3132 H 0 0 0 0 0 0 -6.7599 4.7345 -4.6447 H 0 0 0 0 0 0 -2.3231 6.9964 -3.8966 H 0 0 0 0 0 0 -3.1010 4.4165 0.1473 H 0 0 0 0 0 0 -1.1551 4.3202 -1.3892 H 0 0 0 0 0 0 -2.2675 3.5628 -2.5263 H 0 0 0 0 0 0 0.1588 2.2892 -1.2996 H 0 0 0 0 0 0 -0.8191 0.9481 -1.8957 H 0 0 0 0 0 0 -0.5104 -0.1942 0.1559 H 0 0 0 0 0 0 0.7060 1.0299 0.5159 H 0 0 0 0 0 0 -2.1211 0.8400 1.4826 H 0 0 0 0 0 0 -0.7750 1.7058 2.2304 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 M END > ZINC02353706 > 12_R_17_11_14_13 > -12.2497 > 8.24778e-05 > 1 > 10_R_7_11_26 > 12_R_17_11_14_13 > 10_R_7_11_26 > 12_R_17_11_14_13 > ZINC02353706-530 $$$$ ZINC02353707 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.5973 -0.3053 -0.3236 C 0 0 0 0 0 0 2.4400 0.9966 -0.8545 C 0 0 0 0 0 0 1.1364 1.3794 -1.2091 C 0 0 0 0 0 0 0.0385 0.5576 -1.0518 C 0 0 0 0 0 0 0.1695 -0.7345 -0.5197 C 0 0 0 0 0 0 1.4722 -1.1573 -0.1681 C 0 0 0 0 0 0 1.6978 -2.8174 0.4575 S 0 0 0 0 0 0 3.0516 -2.9382 1.0177 O 0 0 0 0 0 0 0.5122 -3.1778 1.2459 O 0 0 0 0 0 0 1.6501 -3.7726 -0.9627 N 0 0 2 0 0 0 2.7345 -3.6456 -1.9334 C 0 0 0 0 0 0 2.1513 -3.1911 -3.2769 C 0 0 2 0 0 0 1.5304 -3.9817 -3.7024 H 0 0 0 0 0 0 3.1906 -2.7591 -4.3070 C 0 0 0 0 0 0 2.3797 -1.8245 -5.1779 C 0 0 0 0 0 0 1.5019 -1.1167 -4.1500 C 0 0 0 0 0 0 1.3191 -2.0495 -3.0870 O 0 0 0 0 0 0 -1.0793 1.2058 -1.4936 O 0 0 0 0 0 0 -0.7180 2.4503 -1.9417 C 0 0 0 0 0 0 -1.4722 3.2941 -2.4125 O 0 0 0 0 0 0 0.6533 2.5528 -1.7613 N 0 0 0 0 0 0 1.1730 3.3806 -2.0056 H 0 0 0 0 0 0 3.5765 -0.6631 -0.0392 H 0 0 0 0 0 0 3.2846 1.6576 -0.9849 H 0 0 0 0 0 0 -0.6801 -1.3898 -0.3979 H 0 0 0 0 0 0 0.7396 -3.6669 -1.4074 H 0 0 0 0 0 0 3.4749 -2.9309 -1.5717 H 0 0 0 0 0 0 3.2437 -4.6045 -2.0339 H 0 0 0 0 0 0 4.0045 -2.2106 -3.8305 H 0 0 0 0 0 0 3.6181 -3.5978 -4.8574 H 0 0 0 0 0 0 2.9919 -1.1360 -5.7612 H 0 0 0 0 0 0 1.7591 -2.3980 -5.8680 H 0 0 0 0 0 0 2.0106 -0.2366 -3.7546 H 0 0 0 0 0 0 0.5473 -0.7944 -4.5672 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 M END > ZINC02353707 > 12_S_17_11_14_13 > -15.6899 > 0.000143438 > 1 > 10_S_7_11_26 > 12_S_17_11_14_13 > 10_S_7_11_26 > 12_S_17_11_14_13 > ZINC02353707-531 $$$$ ZINC02354441 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.1778 -4.4339 1.9190 C 0 0 0 0 0 0 2.8370 -4.3236 0.4252 C 0 0 0 0 0 0 1.4392 -4.0265 0.1897 N 0 0 0 0 0 0 0.9259 -2.7314 0.1092 C 0 0 0 0 0 0 -0.3926 -2.5177 -0.1342 C 0 0 0 0 0 0 -1.3425 -3.6222 -0.3088 C 0 0 0 0 0 0 -2.5521 -3.5354 -0.5198 O 0 0 0 0 0 0 -0.7674 -4.8801 -0.1986 N 0 0 0 0 0 0 -1.3744 -5.6762 -0.3011 H 0 0 0 0 0 0 0.5717 -5.1405 0.0491 C 0 0 0 0 0 0 0.9425 -6.3093 0.1394 O 0 0 0 0 0 0 -1.1545 -0.9165 -0.2563 S 0 0 0 0 0 0 -1.7994 -0.9730 -1.8880 C 0 0 0 0 0 0 -1.0448 -1.1615 -2.9760 N 0 0 0 0 0 0 -1.8005 -1.1743 -4.1396 N 0 0 0 0 0 0 -3.1027 -0.9880 -3.8977 C 0 0 0 0 0 0 -3.5144 -0.7596 -2.2031 S 0 0 0 0 0 0 -4.1195 -0.9693 -4.9852 C 0 0 0 0 0 0 1.7824 -1.6557 0.2945 N 0 0 0 0 0 0 4.2403 -4.6317 2.0607 H 0 0 0 0 0 0 2.9347 -3.5140 2.4514 H 0 0 0 0 0 0 2.6255 -5.2486 2.3888 H 0 0 0 0 0 0 3.0894 -5.2364 -0.1181 H 0 0 0 0 0 0 3.4106 -3.5360 -0.0620 H 0 0 0 0 0 0 -3.9310 -0.1310 -5.6558 H 0 0 0 0 0 0 -4.0683 -1.8956 -5.5575 H 0 0 0 0 0 0 -5.1216 -0.8692 -4.5686 H 0 0 0 0 0 0 1.4547 -0.7035 0.2103 H 0 0 0 0 0 0 2.7646 -1.7772 0.4890 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC02354441 > -23.7221 > 0.000127874 > 1 > ZINC02354441-532 $$$$ ZINC02362382 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -4.0702 -0.9865 -4.9783 C 0 0 0 0 0 0 -3.0643 -1.0026 -3.8806 C 0 0 0 0 0 0 -1.7619 -1.2063 -4.1072 N 0 0 0 0 0 0 -1.0174 -1.1864 -2.9366 N 0 0 0 0 0 0 -1.7806 -0.9751 -1.8588 C 0 0 0 0 0 0 -3.4901 -0.7478 -2.1933 S 0 0 0 0 0 0 -1.1493 -0.9051 -0.2227 S 0 0 0 0 0 0 -0.4132 -2.5160 -0.0737 C 0 0 0 0 0 0 0.9047 -2.7476 0.1579 C 0 0 0 0 0 0 1.3943 -4.0506 0.2473 N 0 0 0 0 0 0 0.5226 -5.1509 0.0624 C 0 0 0 0 0 0 0.8959 -6.3218 0.0979 O 0 0 0 0 0 0 -0.8164 -4.8737 -0.1653 N 0 0 0 0 0 0 -1.4310 -5.6614 -0.2863 H 0 0 0 0 0 0 -1.3796 -3.6076 -0.2426 C 0 0 0 0 0 0 -2.5908 -3.5032 -0.4356 O 0 0 0 0 0 0 2.7716 -4.3993 0.5040 C 0 0 0 0 0 0 1.7850 -1.6841 0.2864 N 0 0 0 0 0 0 -3.8713 -0.1535 -5.6524 H 0 0 0 0 0 0 -4.0176 -1.9168 -5.5441 H 0 0 0 0 0 0 -5.0759 -0.8794 -4.5723 H 0 0 0 0 0 0 2.7887 -5.1581 1.2892 H 0 0 0 0 0 0 3.1838 -4.7799 -0.4317 H 0 0 0 0 0 0 3.3160 -3.5228 0.8478 H 0 0 0 0 0 0 1.4721 -0.7501 0.0600 H 0 0 0 0 0 0 2.7798 -1.8326 0.2131 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 17 22 1 0 0 0 17 23 1 0 0 0 17 24 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 M END > ZINC02362382 > -29.3682 > 0.000127383 > 1 > ZINC02362382-533 $$$$ ZINC02381503 3D Structure written by MMmdl. 29 32 0 0 1 0 999 V2000 0.6719 2.3252 6.2192 C 0 0 0 0 0 0 -0.5817 2.7219 6.4713 N 0 0 0 0 0 0 -1.3599 3.1470 5.4541 C 0 0 0 0 0 0 -0.8282 3.1607 4.1428 C 0 0 0 0 0 0 0.5143 2.7125 4.0322 C 0 0 0 0 0 0 1.3141 2.2789 5.0464 N 0 0 0 0 0 0 0.8104 2.8144 2.6984 N 0 0 0 0 0 0 -0.3231 3.2772 2.0826 C 0 0 0 0 0 0 -1.3239 3.5222 2.8928 N 0 0 0 0 0 0 -0.2451 3.5135 0.6084 C 0 0 2 0 0 0 -1.0517 2.9561 0.1309 H 0 0 0 0 0 0 1.1348 3.0771 0.0191 C 0 0 2 0 0 0 1.2973 3.5419 -0.9541 H 0 0 0 0 0 0 1.3658 1.5488 -0.0687 C 0 0 1 0 0 0 2.1396 1.3705 -0.8169 H 0 0 0 0 0 0 1.9193 1.1486 1.3037 C 0 0 0 0 0 0 2.0817 2.5005 2.0017 C 0 0 1 0 0 0 2.8707 2.5710 2.7530 H 0 0 0 0 0 0 2.1685 3.4161 0.9526 O 0 0 0 0 0 0 0.2233 0.7895 -0.4276 O 0 0 0 0 0 0 -0.4734 4.8775 0.3312 O 0 0 0 0 0 0 -2.6058 3.5357 5.7368 N 0 0 0 0 0 0 1.2398 1.9996 7.0801 H 0 0 0 0 0 0 1.2674 0.4933 1.8839 H 0 0 0 0 0 0 2.8977 0.6773 1.2088 H 0 0 0 0 0 0 0.4782 -0.1117 -0.5646 H 0 0 0 0 0 0 -1.1011 5.1609 0.9814 H 0 0 0 0 0 0 -3.1928 3.8518 4.9793 H 0 0 0 0 0 0 -2.9302 3.5096 6.6893 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 21 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 26 1 0 0 0 21 27 1 0 0 0 22 28 1 0 0 0 22 29 1 0 0 0 M END > ZINC02381503 > 10_R_21_12_8_11 > 12_S_19_10_14_13 > 14_R_20_12_16_15 > 17_R_19_7_16_18 > 14.881 > 0.000100655 > 1 > 10_R_21_12_8_11 > 12_S_19_10_14_13 > 14_R_20_12_16_15 > 17_R_19_7_16_18 > 10_R_21_12_8_11 > 12_S_19_10_14_13 > 14_R_20_12_16_15 > 17_R_19_7_16_18 > ZINC02381503-534 $$$$ ZINC02381527 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.4850 3.9391 -1.1968 C 0 0 0 0 0 0 3.3697 3.3439 -0.6570 C 0 0 0 0 0 0 2.9427 2.3254 -1.5012 N 0 0 0 0 0 0 3.8285 2.3072 -2.5610 C 0 0 0 0 0 0 4.7767 3.2727 -2.4197 C 0 0 0 0 0 0 5.8005 3.3889 -3.4823 C 0 0 0 0 0 0 6.6960 4.2297 -3.4444 O 0 0 0 0 0 0 5.6852 2.5149 -4.5008 N 0 0 0 0 0 0 6.3711 2.5786 -5.2327 H 0 0 0 0 0 0 4.7333 1.5616 -4.6256 C 0 0 0 0 0 0 4.6978 0.8069 -5.5898 O 0 0 0 0 0 0 3.8160 1.4806 -3.6366 N 0 0 0 0 0 0 3.1069 0.7674 -3.7130 H 0 0 0 0 0 0 1.7587 1.4392 -1.2987 C 0 0 2 0 0 0 2.0959 0.4216 -1.5068 H 0 0 0 0 0 0 0.5904 1.9020 -2.1504 C 0 0 0 0 0 0 -0.5783 1.2975 -1.3892 C 0 0 2 0 0 0 -1.4422 1.9636 -1.4068 H 0 0 0 0 0 0 -0.0317 1.0824 0.0468 C 0 0 1 0 0 0 -0.0171 0.0172 0.2877 H 0 0 0 0 0 0 1.3072 1.5737 0.0033 O 0 0 0 0 0 0 -0.8032 1.8669 1.1235 C 0 0 0 0 0 0 -0.4973 1.3712 2.4136 O 0 0 0 0 0 0 -0.9304 0.0627 -1.9874 O 0 0 0 0 0 0 5.0367 4.7608 -0.7632 H 0 0 0 0 0 0 2.8338 3.5479 0.2597 H 0 0 0 0 0 0 0.5427 2.9918 -2.1193 H 0 0 0 0 0 0 0.6939 1.5759 -3.1856 H 0 0 0 0 0 0 -0.5792 2.9325 1.0605 H 0 0 0 0 0 0 -1.8769 1.7497 0.9717 H 0 0 0 0 0 0 -0.8921 1.9318 3.0637 H 0 0 0 0 0 0 -1.3784 0.2268 -2.8041 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 M END > ZINC02381527 > 14_S_21_3_16_15 > 17_R_24_19_16_18 > 19_S_21_17_22_20 > 7.94366 > 0.000145326 > 1 > 14_S_21_3_16_15 > 17_R_24_19_16_18 > 19_S_21_17_22_20 > 14_S_21_3_16_15 > 17_R_24_19_16_18 > 19_S_21_17_22_20 > ZINC02381527-535 $$$$ 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 > ZINC02381551-536 $$$$ ZINC02387707 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -0.5407 11.5421 -0.0525 C 0 0 0 0 0 0 -0.3880 10.0917 -0.3518 C 0 0 0 0 0 0 -0.2894 8.9807 0.4362 C 0 0 0 0 0 0 -0.1651 7.9253 -0.5096 C 0 0 0 0 0 0 -0.1862 8.3545 -1.7561 N 0 0 0 0 0 0 -0.3289 9.7439 -1.6651 O 0 0 0 0 0 0 -0.0309 6.5510 -0.2281 N 0 0 0 0 0 0 0.0139 5.9229 0.9569 C 0 0 0 0 0 0 -0.0601 6.4863 2.0469 O 0 0 0 0 0 0 0.1678 4.4013 0.9233 C 0 0 0 0 0 0 0.2866 3.6754 -0.7501 S 0 0 0 0 0 0 0.4407 1.9739 -0.3151 C 0 0 0 0 0 0 0.4638 1.5028 0.9384 N 0 0 0 0 0 0 0.5930 0.1214 0.9799 N 0 0 0 0 0 0 0.6658 -0.4049 -0.2424 C 0 0 0 0 0 0 0.5831 0.7444 -1.5656 S 0 0 0 0 0 0 0.7971 -1.7598 -0.4702 N 0 0 0 0 0 0 -1.4592 11.9302 -0.4924 H 0 0 0 0 0 0 -0.5779 11.7174 1.0224 H 0 0 0 0 0 0 0.2961 12.1085 -0.4608 H 0 0 0 0 0 0 -0.3038 8.9299 1.5148 H 0 0 0 0 0 0 0.0433 5.9535 -1.0377 H 0 0 0 0 0 0 -0.6840 3.9635 1.4453 H 0 0 0 0 0 0 1.0601 4.1387 1.4930 H 0 0 0 0 0 0 0.9842 -2.3667 0.3141 H 0 0 0 0 0 0 1.0324 -2.1096 -1.3860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 M END > ZINC02387707 > -40.7206 > 0.000273581 > 1 > ZINC02387707-537 $$$$ ZINC02465183 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.4198 1.8852 -0.4222 C 0 0 0 0 0 0 0.0115 1.3464 -0.1353 C 0 0 0 0 0 0 -0.9697 1.6421 -1.2769 C 0 0 0 0 0 0 0.0645 -0.0996 0.0958 N 0 0 2 0 0 0 0.0777 -0.6924 1.7066 S 0 0 0 0 0 0 0.2677 -2.1457 1.6140 O 0 0 0 0 0 0 1.0090 0.1497 2.4706 O 0 0 0 0 0 0 -1.5924 -0.3604 2.2526 C 0 0 0 0 0 0 -2.6661 -0.9734 1.5773 C 0 0 0 0 0 0 -3.9899 -0.7080 1.9804 C 0 0 0 0 0 0 -4.2209 0.1746 3.0549 C 0 0 0 0 0 0 -3.1390 0.7984 3.7348 C 0 0 0 0 0 0 -1.8198 0.5240 3.3249 C 0 0 0 0 0 0 -3.3682 1.6826 4.8047 N 0 0 0 0 0 0 -4.5769 1.9075 5.1498 C 0 0 0 0 0 0 -5.8221 1.3024 4.5028 C 0 0 0 0 0 0 -5.5396 0.4667 3.4868 N 0 0 0 0 0 0 -6.9695 1.5503 4.8665 O 0 0 0 0 0 0 -4.7825 2.7694 6.1940 O 0 0 0 0 0 0 1.4020 2.9661 -0.5664 H 0 0 0 0 0 0 2.0974 1.6823 0.4087 H 0 0 0 0 0 0 1.8490 1.4400 -1.3204 H 0 0 0 0 0 0 -0.3642 1.8321 0.7676 H 0 0 0 0 0 0 -1.9679 1.2695 -1.0438 H 0 0 0 0 0 0 -1.0547 2.7151 -1.4524 H 0 0 0 0 0 0 -0.6510 1.1780 -2.2109 H 0 0 0 0 0 0 0.8122 -0.5559 -0.4237 H 0 0 0 0 0 0 -2.4583 -1.6433 0.7551 H 0 0 0 0 0 0 -4.8121 -1.1813 1.4635 H 0 0 0 0 0 0 -0.9806 0.9863 3.8243 H 0 0 0 0 0 0 -6.3182 0.0328 3.0207 H 0 0 0 0 0 0 -3.9094 3.0149 6.4482 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 17 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC02465183 > -10.0812 > 8.08862e-05 > 1 > 4_R_5_2_27 > 4_R_5_2_27 > ZINC02465183-538 $$$$ ZINC02478026 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -3.2606 -2.4443 2.5915 C 0 0 0 0 0 0 -2.9107 -3.4446 1.5824 N 0 0 2 0 0 0 -2.7481 -2.9251 -0.0405 S 0 0 0 0 0 0 -3.8434 -1.9793 -0.2962 O 0 0 0 0 0 0 -2.5857 -4.1388 -0.8508 O 0 0 0 0 0 0 -1.1985 -2.0320 -0.0141 C 0 0 0 0 0 0 0.0041 -2.7522 0.1260 C 0 0 0 0 0 0 1.2330 -2.0633 0.1596 C 0 0 0 0 0 0 1.2402 -0.6576 0.0553 C 0 0 0 0 0 0 0.0274 0.0717 -0.0836 C 0 0 0 0 0 0 -1.1947 -0.6272 -0.1185 C 0 0 0 0 0 0 0.0326 1.4748 -0.1851 N 0 0 0 0 0 0 1.1592 2.0753 -0.1518 C 0 0 0 0 0 0 2.5269 1.4094 -0.0069 C 0 0 0 0 0 0 2.4575 0.0689 0.0866 N 0 0 0 0 0 0 3.5879 2.0287 0.0240 O 0 0 0 0 0 0 1.1470 3.4410 -0.2541 O 0 0 0 0 0 0 -4.2397 -2.0145 2.3733 H 0 0 0 0 0 0 -3.2930 -2.9013 3.5806 H 0 0 0 0 0 0 -2.5249 -1.6395 2.6032 H 0 0 0 0 0 0 -3.5457 -4.2413 1.5959 H 0 0 0 0 0 0 -0.0313 -3.8295 0.2046 H 0 0 0 0 0 0 2.1546 -2.6174 0.2647 H 0 0 0 0 0 0 -2.1296 -0.0961 -0.2246 H 0 0 0 0 0 0 3.3263 -0.4293 0.1815 H 0 0 0 0 0 0 0.2317 3.6441 -0.3443 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 15 25 1 0 0 0 17 26 1 0 0 0 M END > ZINC02478026 > -11.4814 > 5.68362e-05 > 1 > 2_R_3_1_21 > 2_R_3_1_21 > ZINC02478026-539 $$$$ ZINC02516138 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 4.3085 2.4039 -4.4762 C 0 0 0 0 0 0 3.5643 1.6624 -3.6509 N 0 0 0 0 0 0 3.5325 2.2285 -2.4092 C 0 0 0 0 0 0 4.1889 3.4250 -1.9924 C 0 0 0 0 0 0 4.9256 4.0961 -3.0025 C 0 0 0 0 0 0 4.9546 3.5452 -4.2355 N 0 0 0 0 0 0 5.7826 5.5801 -2.7255 S 0 5 0 0 0 0 3.9565 3.6666 -0.6435 N 0 0 0 0 0 0 3.1964 2.6283 -0.3181 C 0 0 0 0 0 0 2.8366 1.7739 -1.2969 N 0 0 0 0 0 0 1.9837 0.5455 -1.1837 C 0 0 2 0 0 0 2.6918 -0.2817 -1.2513 H 0 0 0 0 0 0 0.8669 0.5189 -2.2288 C 0 0 0 0 0 0 -0.1327 1.4748 -1.6175 C 0 0 2 0 0 0 0.1761 2.5041 -1.8122 H 0 0 0 0 0 0 -0.0120 1.1438 -0.1186 C 0 0 1 0 0 0 -0.7232 0.3572 0.1395 H 0 0 0 0 0 0 1.3112 0.6063 0.0423 O 0 0 0 0 0 0 -0.2208 2.3741 0.7832 C 0 0 0 0 0 0 -0.3864 1.9895 2.1367 O 0 0 0 0 0 0 -1.4276 1.2456 -2.1429 O 0 0 0 0 0 0 4.3925 2.0346 -5.4874 H 0 0 0 0 0 0 2.8617 2.4910 0.6995 H 0 0 0 0 0 0 1.2005 0.7979 -3.2265 H 0 0 0 0 0 0 0.4675 -0.4955 -2.2680 H 0 0 0 0 0 0 0.6016 3.0816 0.6848 H 0 0 0 0 0 0 -1.1252 2.8993 0.4731 H 0 0 0 0 0 0 -0.3747 2.7670 2.6733 H 0 0 0 0 0 0 -1.4104 1.4495 -3.0663 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 M CHG 1 7 -1 M END > ZINC02516138 > 11_S_18_10_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > 20.7006 > 0.000136821 > 1 > 11_S_18_10_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > 11_S_18_10_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > ZINC02516138-540 $$$$ ZINC02521323 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -4.3491 3.9408 0.2983 C 0 0 0 0 0 0 -3.9842 2.5789 -0.0448 N 0 0 0 0 0 0 -2.9637 1.7806 0.4491 C 0 0 0 0 0 0 -3.0374 0.5844 -0.2112 C 0 0 0 0 0 0 -4.1461 0.7399 -1.0872 C 0 0 0 0 0 0 -4.7028 1.9343 -0.9901 N 0 0 0 0 0 0 -2.0154 2.2346 1.4695 C 0 0 0 0 0 0 -2.3812 2.9651 2.5293 N 0 0 0 0 0 0 -1.2335 3.2062 3.2446 N 0 0 0 0 0 0 -0.2564 2.6171 2.5572 C 0 0 0 0 0 0 -0.6818 2.0102 1.4319 N 0 0 0 0 0 0 0.1017 1.2966 0.4349 C 0 0 0 0 0 0 1.4409 2.6115 3.0402 S 0 0 0 0 0 0 1.3106 3.5825 4.5834 C 0 0 0 0 0 0 2.6320 3.8014 5.3213 C 0 0 0 0 0 0 2.6634 4.5128 6.3237 O 0 0 0 0 0 0 3.7273 3.1957 4.8424 N 0 0 0 0 0 0 4.9602 3.3401 5.4766 N 0 0 0 0 0 0 -3.4611 4.5729 0.3074 H 0 0 0 0 0 0 -5.0579 4.3421 -0.4272 H 0 0 0 0 0 0 -4.8087 3.9576 1.2868 H 0 0 0 0 0 0 -2.4020 -0.2774 -0.0810 H 0 0 0 0 0 0 -4.5581 0.0287 -1.7890 H 0 0 0 0 0 0 0.1551 0.2404 0.6987 H 0 0 0 0 0 0 1.1122 1.7017 0.3812 H 0 0 0 0 0 0 -0.3525 1.4009 -0.5505 H 0 0 0 0 0 0 0.8834 4.5601 4.3575 H 0 0 0 0 0 0 0.6221 3.0833 5.2660 H 0 0 0 0 0 0 3.6572 2.6133 4.0181 H 0 0 0 0 0 0 5.4411 4.1476 5.0843 H 0 0 0 0 0 0 4.7770 3.5557 6.4577 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC02521323 > -5.29386 > 0.000138442 > 1 > ZINC02521323-541 $$$$ ZINC02526381 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 6.1379 -1.5554 8.2338 C 0 0 0 0 0 0 5.3874 -1.0118 7.0068 C 0 0 2 0 0 0 4.8156 -0.1296 7.3010 H 0 0 0 0 0 0 4.4369 -2.0498 6.3597 C 0 0 2 0 0 0 5.0154 -2.8794 5.9497 H 0 0 0 0 0 0 3.5934 -1.4289 5.2552 C 0 0 0 0 0 0 4.0471 -1.3876 3.9157 C 0 0 0 0 0 0 3.3041 -0.8339 2.9280 N 0 0 0 0 0 0 2.1065 -0.3140 3.2863 C 0 0 0 0 0 0 1.6577 -0.3487 4.6344 C 0 0 0 0 0 0 2.3966 -0.9035 5.6262 N 0 0 0 0 0 0 0.3160 0.2577 4.9393 C 0 0 0 0 0 0 -0.1612 0.2848 6.0734 O 0 0 0 0 0 0 -0.3305 0.7727 3.8836 N 0 0 0 0 0 0 -1.2317 1.1825 4.0628 H 0 0 0 0 0 0 0.1749 0.7683 2.5821 C 0 0 0 0 0 0 1.3290 0.2605 2.2692 N 0 0 0 0 0 0 -1.0218 1.5639 1.4746 S 0 0 0 0 0 0 -0.1565 1.4336 -0.1144 C 0 0 0 0 0 0 3.5845 -2.5665 7.3601 O 0 0 0 0 0 0 6.3767 -0.6270 6.0717 O 0 0 0 0 0 0 6.8245 -0.8163 8.6461 H 0 0 0 0 0 0 5.4453 -1.8295 9.0305 H 0 0 0 0 0 0 6.7129 -2.4470 7.9815 H 0 0 0 0 0 0 5.0067 -1.7984 3.6373 H 0 0 0 0 0 0 0.0299 0.3884 -0.3632 H 0 0 0 0 0 0 0.8008 1.9539 -0.0719 H 0 0 0 0 0 0 -0.7562 1.8767 -0.9091 H 0 0 0 0 0 0 2.8020 -2.0286 7.2960 H 0 0 0 0 0 0 6.8771 0.0872 6.4372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC02526381 > 2_R_21_4_1_3 > 4_S_20_2_6_5 > 10.7466 > 6.79299e-05 > 1 > 2_R_21_4_1_3 > 4_S_20_2_6_5 > 2_R_21_4_1_3 > 4_S_20_2_6_5 > ZINC02526381-542 $$$$ ZINC02526381 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 6.1666 -1.5700 8.1454 C 0 0 0 0 0 0 5.3599 -1.0060 6.9644 C 0 0 2 0 0 0 4.8038 -0.1279 7.2980 H 0 0 0 0 0 0 4.3839 -2.0364 6.3435 C 0 0 2 0 0 0 4.9494 -2.8663 5.9158 H 0 0 0 0 0 0 3.5126 -1.4116 5.2567 C 0 0 0 0 0 0 3.9482 -1.3718 3.9165 C 0 0 0 0 0 0 3.2155 -0.8241 2.9305 N 0 0 0 0 0 0 2.0218 -0.2908 3.2724 C 0 0 0 0 0 0 1.5977 -0.3321 4.6431 C 0 0 0 0 0 0 2.3289 -0.8855 5.6414 N 0 0 0 0 0 0 0.3429 0.2569 4.8804 C 0 0 0 0 0 0 -0.1199 0.2550 6.1623 O 0 0 0 0 0 0 -0.4202 0.8158 3.9443 N 0 0 0 0 0 0 0.5277 -0.1798 6.6967 H 0 0 0 0 0 0 0.0998 0.7791 2.7188 C 0 0 0 0 0 0 1.2646 0.2660 2.3208 N 0 0 0 0 0 0 -0.8945 1.5133 1.4628 S 0 0 0 0 0 0 0.0258 1.3245 -0.0884 C 0 0 0 0 0 0 3.5643 -2.5613 7.3661 O 0 0 0 0 0 0 6.3013 -0.6083 5.9870 O 0 0 0 0 0 0 6.8693 -0.8363 8.5404 H 0 0 0 0 0 0 5.5122 -1.8618 8.9676 H 0 0 0 0 0 0 6.7329 -2.4545 7.8513 H 0 0 0 0 0 0 4.9082 -1.7784 3.6316 H 0 0 0 0 0 0 0.1994 0.2689 -0.2975 H 0 0 0 0 0 0 0.9914 1.8252 -0.0173 H 0 0 0 0 0 0 -0.5334 1.7582 -0.9165 H 0 0 0 0 0 0 2.7925 -2.0115 7.3645 H 0 0 0 0 0 0 6.8627 0.0581 6.3565 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 14 2 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 16 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC02526381 > 2_R_21_4_1_3 > 4_S_20_2_6_5 > -41.7659 > 9.25763e-05 > 1 > 2_R_21_4_1_3 > 4_S_20_2_6_5 > 2_R_21_4_1_3 > 4_S_20_2_6_5 > ZINC02526381-543 $$$$ ZINC02526381 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 6.1771 -1.5191 8.1046 C 0 0 0 0 0 0 5.3555 -0.9630 6.9301 C 0 0 2 0 0 0 4.7623 -0.1155 7.2791 H 0 0 0 0 0 0 4.4218 -2.0165 6.2843 C 0 0 2 0 0 0 5.0165 -2.8145 5.8365 H 0 0 0 0 0 0 3.5268 -1.3975 5.2197 C 0 0 0 0 0 0 3.9405 -1.3166 3.8662 C 0 0 0 0 0 0 3.1588 -0.7608 2.9072 N 0 0 0 0 0 0 1.9691 -0.2859 3.3346 C 0 0 0 0 0 0 1.5454 -0.3521 4.6818 C 0 0 0 0 0 0 2.3273 -0.9112 5.6396 N 0 0 0 0 0 0 0.1862 0.2254 5.0220 C 0 0 0 0 0 0 -0.2044 0.1817 6.1890 O 0 0 0 0 0 0 -0.5704 0.7893 3.9841 N 0 0 0 0 0 0 1.5194 0.2869 1.5111 H 0 0 0 0 0 0 -0.0930 0.8013 2.7737 C 0 0 0 0 0 0 1.1498 0.2771 2.4456 N 0 0 0 0 0 0 -0.9714 1.5014 1.3344 S 0 0 0 0 0 0 0.1566 1.2355 -0.0644 C 0 0 0 0 0 0 3.6185 -2.5890 7.2941 O 0 0 0 0 0 0 6.2875 -0.5054 5.9690 O 0 0 0 0 0 0 6.8484 -0.7669 8.5186 H 0 0 0 0 0 0 5.5291 -1.8521 8.9162 H 0 0 0 0 0 0 6.7780 -2.3752 7.7962 H 0 0 0 0 0 0 4.9023 -1.6972 3.5544 H 0 0 0 0 0 0 0.3465 0.1724 -0.2149 H 0 0 0 0 0 0 1.1012 1.7570 0.0923 H 0 0 0 0 0 0 -0.2959 1.6275 -0.9753 H 0 0 0 0 0 0 2.8226 -2.0683 7.2844 H 0 0 0 0 0 0 6.7932 0.1972 6.3501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC02526381 > 2_R_21_4_1_3 > 4_S_20_2_6_5 > 7.75352 > 6.97663e-05 > 1 > 2_R_21_4_1_3 > 4_S_20_2_6_5 > 2_R_21_4_1_3 > 4_S_20_2_6_5 > ZINC02526381-544 $$$$ ZINC02536994 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.8335 -6.2487 -2.5565 C 0 0 0 0 0 0 3.3157 -5.1852 -1.5346 C 0 0 2 0 0 0 4.1413 -4.6607 -2.0200 H 0 0 0 0 0 0 3.8405 -5.8899 -0.2757 C 0 0 0 0 0 0 3.1181 -6.6729 0.3407 O 0 0 0 0 0 0 5.0919 -5.6081 0.1064 N 0 0 0 0 0 0 5.6393 -6.2190 1.2325 N 0 0 0 0 0 0 2.2558 -4.2233 -1.1342 N 0 0 0 0 0 0 0.9325 -4.6895 -0.8810 C 0 0 0 0 0 0 -0.0827 -3.9451 -0.5381 N 0 0 0 0 0 0 0.2417 -2.6185 -0.3694 C 0 0 0 0 0 0 1.4849 -2.0472 -0.4947 C 0 0 0 0 0 0 2.6133 -2.9367 -0.8640 C 0 0 0 0 0 0 3.7747 -2.5232 -0.9322 O 0 0 0 0 0 0 1.4750 -0.6476 -0.2382 C 0 0 0 0 0 0 0.2484 -0.1850 0.0713 C 0 0 0 0 0 0 -0.9720 -1.4238 0.0663 S 0 0 0 0 0 0 0.1806 1.2624 0.3422 C 0 0 0 0 0 0 1.6301 1.7237 0.0281 C 0 0 0 0 0 0 2.4838 0.4456 -0.2269 C 0 0 0 0 0 0 2.3347 -5.7841 -3.4075 H 0 0 0 0 0 0 3.6858 -6.8033 -2.9513 H 0 0 0 0 0 0 2.1596 -6.9936 -2.1314 H 0 0 0 0 0 0 5.6476 -4.9298 -0.3979 H 0 0 0 0 0 0 5.5268 -5.6012 2.0345 H 0 0 0 0 0 0 5.0912 -7.0591 1.4240 H 0 0 0 0 0 0 0.8071 -5.7663 -0.9865 H 0 0 0 0 0 0 -0.5556 1.7549 -0.2938 H 0 0 0 0 0 0 -0.0814 1.4437 1.3851 H 0 0 0 0 0 0 1.6209 2.3313 -0.8776 H 0 0 0 0 0 0 2.0455 2.3428 0.8237 H 0 0 0 0 0 0 3.2104 0.2915 0.5714 H 0 0 0 0 0 0 3.0286 0.5039 -1.1698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC02536994 > 2_R_8_4_1_3 > 14.4585 > 6.71499e-05 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC02536994-545 $$$$ 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 > ZINC02537711-546 $$$$ ZINC02539051 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -6.5153 2.3941 3.6387 C 0 0 0 0 0 0 -6.3802 3.3070 2.4118 C 0 0 2 0 0 0 -5.4171 3.8146 2.4901 H 0 0 0 0 0 0 -7.4875 4.3866 2.3075 C 0 0 1 0 0 0 -7.3947 5.0946 3.1325 H 0 0 0 0 0 0 -7.3413 5.1431 0.9760 C 0 0 1 0 0 0 -6.4065 5.7064 0.9753 H 0 0 0 0 0 0 -7.3433 4.1395 -0.1795 C 0 0 2 0 0 0 -8.2641 3.5528 -0.1618 H 0 0 0 0 0 0 -6.1643 3.1554 0.0227 C 0 0 2 0 0 0 -6.1581 2.4186 -0.7817 H 0 0 0 0 0 0 -6.3610 2.4838 1.2380 O 0 0 0 0 0 0 -4.9709 3.8798 0.0167 O 0 0 0 0 0 0 -3.7705 3.1975 0.0234 C 0 0 0 0 0 0 -3.6516 1.7873 0.1062 C 0 0 0 0 0 0 -2.3827 1.1755 0.1097 C 0 0 0 0 0 0 -1.2052 1.9531 0.0329 C 0 0 0 0 0 0 -1.3253 3.3576 -0.0443 C 0 0 0 0 0 0 -2.5913 3.9713 -0.0469 C 0 0 0 0 0 0 -2.6879 5.6930 -0.1330 Cl 0 0 0 0 0 0 0.1246 1.3121 0.0369 N 0 3 0 0 0 0 0.1753 0.0883 0.1017 O 0 0 0 0 0 0 1.1144 2.0336 -0.0249 O 0 5 0 0 0 0 -7.3020 4.8284 -1.4225 O 0 0 0 0 0 0 -8.3900 6.0647 0.7561 O 0 0 0 0 0 0 -8.7567 3.7584 2.4132 O 0 0 0 0 0 0 -7.4146 1.7804 3.5864 H 0 0 0 0 0 0 -5.6641 1.7165 3.7066 H 0 0 0 0 0 0 -6.5507 2.9745 4.5608 H 0 0 0 0 0 0 -4.5191 1.1488 0.1805 H 0 0 0 0 0 0 -2.3148 0.0986 0.1760 H 0 0 0 0 0 0 -0.4411 3.9759 -0.1005 H 0 0 0 0 0 0 -7.2803 4.1909 -2.1193 H 0 0 0 0 0 0 -8.4101 6.1678 -0.1883 H 0 0 0 0 0 0 -8.8462 3.4164 3.2877 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 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 21 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 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 21 1 23 -1 M END > ZINC02539051 > 2_R_12_4_1_3 > 4_S_26_6_2_5 > 6_S_25_8_4_7 > 8_R_24_10_6_9 > 10_R_13_12_8_11 > 35.4237 > 8.63194e-05 > 1 > 2_R_12_4_1_3 > 4_S_26_6_2_5 > 6_S_25_8_4_7 > 8_R_24_10_6_9 > 10_R_13_12_8_11 > 2_R_12_4_1_3 > 4_S_26_6_2_5 > 6_S_25_8_4_7 > 8_R_24_10_6_9 > 10_R_13_12_8_11 > ZINC02539051-547 $$$$ ZINC02540019 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 2.4397 0.8964 -0.0640 C 0 0 0 0 0 0 1.2424 1.8354 -0.0386 C 0 0 0 0 0 0 1.3823 3.0548 -0.0118 O 0 0 0 0 0 0 -0.0462 1.1885 -0.0483 N 0 0 0 0 0 0 -1.2757 1.7475 -0.0312 C 0 0 0 0 0 0 -2.4093 0.9013 -0.0460 C 0 0 0 0 0 0 -3.6661 1.5575 -0.0266 C 0 0 0 0 0 0 -4.5969 0.5438 -0.0459 N 0 0 0 0 0 0 -5.5904 0.7226 -0.0382 H 0 0 0 0 0 0 -3.8813 -0.6307 -0.0749 C 0 0 0 0 0 0 -2.5811 -0.4791 -0.0763 N 0 0 0 0 0 0 -3.8820 2.8960 0.0041 N 0 0 0 0 0 0 -2.7332 3.5845 0.0153 C 0 0 0 0 0 0 -1.4923 3.0871 -0.0004 N 0 0 0 0 0 0 -2.7464 4.9552 0.0460 N 0 0 0 0 0 0 -3.7470 5.8554 0.0699 C 0 0 0 0 0 0 -4.9488 5.5963 0.0685 O 0 0 0 0 0 0 -3.3120 7.3154 0.1010 C 0 0 0 0 0 0 2.4271 0.2844 -0.9655 H 0 0 0 0 0 0 3.3669 1.4702 -0.0546 H 0 0 0 0 0 0 2.4337 0.2446 0.8092 H 0 0 0 0 0 0 -0.0617 0.1809 -0.0708 H 0 0 0 0 0 0 -4.3536 -1.6047 -0.0949 H 0 0 0 0 0 0 -1.8200 5.3488 0.0514 H 0 0 0 0 0 0 -2.7227 7.5584 -0.7831 H 0 0 0 0 0 0 -4.1834 7.9707 0.1189 H 0 0 0 0 0 0 -2.7162 7.5187 0.9907 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 14 2 0 0 0 5 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 M END > ZINC02540019 > -33.4512 > 9.58578e-05 > 1 > ZINC02540019-548 $$$$ ZINC02541283 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.0196 4.7185 1.1113 C 0 0 0 0 0 0 2.7733 3.3442 0.5161 C 0 0 0 0 0 0 1.5620 2.7540 0.5498 C 0 0 0 0 0 0 1.3520 1.5081 0.0071 N 0 0 0 0 0 0 2.4939 0.8345 -0.5868 C 0 0 0 0 0 0 3.6666 1.3693 -0.6509 N 0 0 0 0 0 0 3.8986 2.6424 -0.1202 C 0 0 0 0 0 0 5.0115 3.1568 -0.1914 O 0 0 0 0 0 0 2.2523 -0.4164 -1.1032 N 0 0 0 0 0 0 -0.0130 0.9031 0.0583 C 0 0 2 0 0 0 0.0523 -0.1770 0.1947 H 0 0 0 0 0 0 -0.8378 1.2242 -1.1981 C 0 0 0 0 0 0 -2.0380 1.9904 -0.6652 C 0 0 2 0 0 0 -1.8178 3.0594 -0.6492 H 0 0 0 0 0 0 -2.1499 1.4636 0.7679 C 0 0 1 0 0 0 -2.5725 0.4563 0.7673 H 0 0 0 0 0 0 -0.7807 1.4121 1.1453 O 0 0 0 0 0 0 -2.9220 2.3894 1.7213 C 0 0 0 0 0 0 -3.2165 1.7066 2.9256 O 0 0 0 0 0 0 -3.1941 1.7384 -1.4430 O 0 0 0 0 0 0 3.3714 5.4023 0.3380 H 0 0 0 0 0 0 2.1183 5.1357 1.5590 H 0 0 0 0 0 0 3.7901 4.6571 1.8807 H 0 0 0 0 0 0 0.7402 3.2743 1.0163 H 0 0 0 0 0 0 1.4202 -0.9646 -0.9754 H 0 0 0 0 0 0 3.0170 -0.9384 -1.5059 H 0 0 0 0 0 0 -0.2852 1.7993 -1.9423 H 0 0 0 0 0 0 -1.1485 0.2893 -1.6665 H 0 0 0 0 0 0 -2.3572 3.2996 1.9258 H 0 0 0 0 0 0 -3.8657 2.6867 1.2614 H 0 0 0 0 0 0 -3.6514 2.3000 3.5189 H 0 0 0 0 0 0 -3.1014 2.1527 -2.2887 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC02541283 > 10_S_17_4_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > 3.75962 > 7.58399e-05 > 1 > 10_S_17_4_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > 10_S_17_4_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > ZINC02541283-549 $$$$ ZINC02541286 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.2042 8.9693 -2.4357 C 0 0 0 0 0 0 0.2407 7.6654 -2.0764 O 0 0 0 0 0 0 0.5328 6.7983 -3.0975 C 0 0 0 0 0 0 0.4124 7.1049 -4.3578 N 0 0 0 0 0 0 0.7364 6.1625 -5.3431 C 0 0 0 0 0 0 0.6338 6.4309 -6.5385 O 0 0 0 0 0 0 1.2030 4.8433 -4.8961 C 0 0 0 0 0 0 1.3170 4.5655 -3.5844 C 0 0 0 0 0 0 1.0030 5.5073 -2.6331 N 0 0 0 0 0 0 1.1087 5.1671 -1.1733 C 0 0 2 0 0 0 0.5502 5.9238 -0.6210 H 0 0 0 0 0 0 2.5762 5.0605 -0.7326 C 0 0 2 0 0 0 3.2669 5.2623 -1.5532 H 0 0 0 0 0 0 2.6803 3.6169 -0.2347 C 0 0 2 0 0 0 3.0825 2.9866 -1.0299 H 0 0 0 0 0 0 1.2187 3.2341 0.0466 C 0 0 1 0 0 0 0.9097 3.6336 1.0153 H 0 0 0 0 0 0 0.5240 3.9154 -0.9871 O 0 0 0 0 0 0 0.9294 1.7265 -0.0633 C 0 0 0 0 0 0 -0.2631 1.4095 0.6260 O 0 0 0 0 0 0 3.5105 3.5501 0.9262 O 0 0 0 0 0 0 2.8685 5.9008 0.3601 O 0 0 0 0 0 0 1.5214 3.8962 -5.7950 F 0 0 0 0 0 0 0.5483 9.5055 -3.0167 H 0 0 0 0 0 0 -1.1342 8.9345 -3.0061 H 0 0 0 0 0 0 -0.3942 9.5465 -1.5311 H 0 0 0 0 0 0 1.6531 3.5869 -3.2799 H 0 0 0 0 0 0 1.7366 1.1508 0.3906 H 0 0 0 0 0 0 0.8605 1.4199 -1.1080 H 0 0 0 0 0 0 -0.5524 0.5458 0.3719 H 0 0 0 0 0 0 3.4459 2.6842 1.3040 H 0 0 0 0 0 0 3.3139 5.3052 0.9637 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC02541286 > 10_S_18_9_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 37.796 > 0.000104491 > 1 > 10_S_18_9_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 10_S_18_9_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > ZINC02541286-550 $$$$ ZINC02541309 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -4.0920 6.4991 -5.3702 C 0 0 0 0 0 0 -3.8488 5.3656 -4.3998 C 0 0 0 0 0 0 -2.6947 4.8566 -3.9605 C 0 0 0 0 0 0 -3.0621 3.8080 -3.0710 C 0 0 0 0 0 0 -2.3586 2.9421 -2.3305 C 0 0 0 0 0 0 -3.0545 2.0208 -1.5572 N 0 0 0 0 0 0 -4.4926 1.9834 -1.5542 C 0 0 0 0 0 0 -5.0729 1.1494 -0.8610 O 0 0 0 0 0 0 -5.1932 2.9157 -2.3411 N 0 0 0 0 0 0 -4.5121 3.7419 -3.0311 C 0 0 0 0 0 0 -4.9524 4.7378 -3.8749 O 0 0 0 0 0 0 -2.3146 1.0060 -0.7133 C 0 0 2 0 0 0 -2.7994 0.0463 -0.9080 H 0 0 0 0 0 0 -2.3233 1.4179 0.7644 C 0 0 0 0 0 0 -0.9526 2.0394 0.9261 C 0 0 2 0 0 0 -0.9675 3.0697 0.5666 H 0 0 0 0 0 0 -0.1087 1.1621 -0.0044 C 0 0 1 0 0 0 0.0846 0.1984 0.4714 H 0 0 0 0 0 0 -0.9767 0.9677 -1.1201 O 0 0 0 0 0 0 1.2007 1.8266 -0.4606 C 0 0 0 0 0 0 2.0579 0.8772 -1.0687 O 0 0 0 0 0 0 -0.5296 1.9930 2.2757 O 0 0 0 0 0 0 -5.0950 6.9060 -5.2380 H 0 0 0 0 0 0 -3.3721 7.3023 -5.2120 H 0 0 0 0 0 0 -3.9974 6.1447 -6.3968 H 0 0 0 0 0 0 -1.6965 5.1709 -4.2262 H 0 0 0 0 0 0 -1.2796 2.9630 -2.3482 H 0 0 0 0 0 0 -3.1484 2.0867 1.0110 H 0 0 0 0 0 0 -2.4145 0.5109 1.3642 H 0 0 0 0 0 0 1.0013 2.6528 -1.1433 H 0 0 0 0 0 0 1.7182 2.2394 0.4065 H 0 0 0 0 0 0 2.8619 1.3040 -1.3205 H 0 0 0 0 0 0 -1.1427 2.4791 2.8068 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 M END > ZINC02541309 > 12_S_19_6_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 46.782 > 0.000112472 > 1 > 12_S_19_6_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 12_S_19_6_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > ZINC02541309-551 $$$$ ZINC02541310 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.4741 3.9055 0.0985 C 0 0 0 0 0 0 1.0828 3.2995 0.0020 C 0 0 0 0 0 0 -0.0757 4.0246 -0.0160 C 0 0 0 0 0 0 -1.3587 3.3008 -0.1199 C 0 0 0 0 0 0 -2.4810 3.8059 -0.1284 O 0 0 0 0 0 0 -1.2624 1.9123 -0.1906 N 0 0 0 0 0 0 -2.1241 1.3959 -0.2672 H 0 0 0 0 0 0 -0.0841 1.1888 -0.1683 C 0 0 0 0 0 0 -0.0713 -0.0333 -0.2323 O 0 0 0 0 0 0 1.0894 1.9188 -0.0656 N 0 0 0 0 0 0 1.9428 1.3792 -0.0578 H 0 0 0 0 0 0 -0.0946 5.5577 0.0385 C 0 0 2 0 0 0 0.9151 5.9588 -0.0437 H 0 0 0 0 0 0 -0.7375 6.1417 1.2978 C 0 0 0 0 0 0 -1.0744 7.5556 0.8647 C 0 0 2 0 0 0 -1.9512 7.9420 1.3870 H 0 0 0 0 0 0 -1.3097 7.4307 -0.6565 C 0 0 1 0 0 0 -0.7607 8.2038 -1.1978 H 0 0 0 0 0 0 -0.8370 6.1352 -1.0272 O 0 0 0 0 0 0 -2.7969 7.4623 -1.0405 C 0 0 0 0 0 0 -2.8975 7.4683 -2.4483 O 0 0 0 0 0 0 0.0256 8.4073 1.1344 O 0 0 0 0 0 0 3.2556 3.1458 0.1369 H 0 0 0 0 0 0 2.6713 4.5392 -0.7673 H 0 0 0 0 0 0 2.5615 4.5163 0.9978 H 0 0 0 0 0 0 -1.6614 5.6174 1.5425 H 0 0 0 0 0 0 -0.0873 6.0888 2.1714 H 0 0 0 0 0 0 -3.3254 6.6003 -0.6300 H 0 0 0 0 0 0 -3.2777 8.3612 -0.6534 H 0 0 0 0 0 0 -2.3646 6.7474 -2.7577 H 0 0 0 0 0 0 0.0747 8.5662 2.0650 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC02541310 > 12_S_19_3_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 8.61644 > 5.57715e-05 > 1 > 12_S_19_3_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 12_S_19_3_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > ZINC02541310-552 $$$$ ZINC02541311 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.2067 1.2485 -0.4720 C 0 0 0 0 0 0 -0.7841 1.7287 -0.2901 C 0 0 0 0 0 0 0.3502 1.0113 -0.3631 C 0 0 0 0 0 0 1.4218 1.9346 -0.1081 C 0 0 0 0 0 0 2.7628 1.8452 -0.0388 C 0 0 0 0 0 0 3.5118 2.9873 0.2393 N 0 0 0 0 0 0 2.8656 4.2321 0.4738 C 0 0 0 0 0 0 3.5190 5.2368 0.7380 O 0 0 0 0 0 0 1.4968 4.2819 0.3872 N 0 0 0 0 0 0 0.8085 3.1991 0.1135 C 0 0 0 0 0 0 -0.5194 3.0598 -0.0039 N 0 0 0 0 0 0 -1.2189 3.7771 0.1129 H 0 0 0 0 0 0 5.0176 2.9529 0.3696 C 0 0 2 0 0 0 5.2389 3.4547 1.3150 H 0 0 0 0 0 0 5.6850 3.6037 -0.8498 C 0 0 0 0 0 0 5.9740 2.4038 -1.7224 C 0 0 2 0 0 0 5.0681 2.1059 -2.2534 H 0 0 0 0 0 0 6.3493 1.3546 -0.6708 C 0 0 1 0 0 0 7.3664 1.5374 -0.3178 H 0 0 0 0 0 0 5.4374 1.6179 0.3956 O 0 0 0 0 0 0 6.1901 -0.0936 -1.1606 C 0 0 0 0 0 0 6.7968 -0.9910 -0.2493 O 0 0 0 0 0 0 7.0197 2.6731 -2.6389 O 0 0 0 0 0 0 -2.4415 0.4762 0.2611 H 0 0 0 0 0 0 -2.9215 2.0627 -0.3497 H 0 0 0 0 0 0 -2.3387 0.8258 -1.4685 H 0 0 0 0 0 0 0.4398 -0.0452 -0.5669 H 0 0 0 0 0 0 3.2269 0.8836 -0.1937 H 0 0 0 0 0 0 5.0574 4.3605 -1.3209 H 0 0 0 0 0 0 6.6088 4.0761 -0.5128 H 0 0 0 0 0 0 5.1399 -0.3477 -1.3045 H 0 0 0 0 0 0 6.6862 -0.2060 -2.1258 H 0 0 0 0 0 0 6.7334 -1.8696 -0.5910 H 0 0 0 0 0 0 6.7589 3.3856 -3.2046 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 1 0 0 0 2 3 2 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 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 2 0 0 0 10 11 1 0 0 0 11 12 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 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 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 > ZINC02541311 > 13_S_20_6_15_14 > 16_R_23_18_15_17 > 18_S_20_16_21_19 > 29.3531 > 8.53826e-05 > 1 > 13_S_20_6_15_14 > 16_R_23_18_15_17 > 18_S_20_16_21_19 > 13_S_20_6_15_14 > 16_R_23_18_15_17 > 18_S_20_16_21_19 > ZINC02541311-553 $$$$ ZINC02541440 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 0.1575 3.6269 1.1829 C 0 0 0 0 0 0 0.8943 2.3149 0.8976 C 0 0 0 0 0 0 -0.0480 1.2598 0.7958 O 0 0 0 0 0 0 0.3872 0.0198 0.5503 C 0 0 0 0 0 0 1.5672 -0.2863 0.3939 O 0 0 0 0 0 0 -0.7176 -0.8121 0.4994 N 0 0 0 0 0 0 -0.7654 -2.2083 0.2367 C 0 0 0 0 0 0 0.3592 -3.0560 0.3896 C 0 0 0 0 0 0 0.2680 -4.4394 0.1358 C 0 0 0 0 0 0 -0.9697 -4.9890 -0.2735 C 0 0 0 0 0 0 -2.0956 -4.1529 -0.4174 C 0 0 0 0 0 0 -2.0030 -2.7689 -0.1610 C 0 0 0 0 0 0 -3.2402 -1.9012 -0.3234 C 0 0 0 0 0 0 -1.1726 -6.7461 -0.6221 S 0 0 0 0 0 0 -0.6714 -7.5517 0.4982 O 0 0 0 0 0 0 -2.5301 -6.9571 -1.1438 O 0 0 0 0 0 0 -0.1406 -7.0267 -1.9448 N 0 0 0 0 0 0 1.6903 -5.4018 0.3414 Cl 0 0 0 0 0 0 -0.5450 3.8641 0.3837 H 0 0 0 0 0 0 -0.4011 3.5678 2.1172 H 0 0 0 0 0 0 0.8611 4.4552 1.2662 H 0 0 0 0 0 0 1.6047 2.1003 1.6975 H 0 0 0 0 0 0 1.4613 2.3954 -0.0311 H 0 0 0 0 0 0 -1.5935 -0.3261 0.6004 H 0 0 0 0 0 0 1.3137 -2.6694 0.7129 H 0 0 0 0 0 0 -3.0368 -4.5860 -0.7226 H 0 0 0 0 0 0 -3.0572 -1.1067 -1.0477 H 0 0 0 0 0 0 -4.0932 -2.4822 -0.6757 H 0 0 0 0 0 0 -3.5159 -1.4483 0.6293 H 0 0 0 0 0 0 0.1051 -8.0141 -1.9556 H 0 0 0 0 0 0 -0.6144 -6.7523 -2.8017 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC02541440 > -21.3872 > 0.000179978 > 1 > ZINC02541440-554 $$$$ ZINC02558684 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 2.3561 1.2555 1.7839 C 0 0 0 0 0 0 1.8887 1.7677 0.5536 O 0 0 0 0 0 0 0.3040 1.7141 0.2222 P 0 0 0 0 0 0 -0.5909 2.1541 1.3258 O 0 0 0 0 0 0 0.1872 2.5766 -1.1434 O 0 0 0 0 0 0 -1.0779 3.0444 -1.5582 C 0 0 0 0 0 0 -0.0694 -0.2847 -0.4150 S 0 0 0 0 0 0 0.8188 -0.2892 -1.9948 C 0 0 0 0 0 0 2.2555 0.1391 -1.7846 C 0 0 0 0 0 0 2.6541 1.2164 -2.4506 N 0 0 0 0 0 0 3.9018 1.5292 -2.1704 C 0 0 0 0 0 0 4.7548 0.9074 -1.3778 N 0 0 0 0 0 0 4.2016 -0.1537 -0.8250 C 0 0 0 0 0 0 2.9810 -0.6255 -0.9710 N 0 0 0 0 0 0 4.9947 -0.8604 0.0219 N 0 0 0 0 0 0 4.3764 2.6342 -2.8008 N 0 0 0 0 0 0 3.4325 1.4050 1.8647 H 0 0 0 0 0 0 1.8722 1.7615 2.6204 H 0 0 0 0 0 0 2.1526 0.1867 1.8582 H 0 0 0 0 0 0 -1.4892 3.7327 -0.8184 H 0 0 0 0 0 0 -0.9889 3.5715 -2.5076 H 0 0 0 0 0 0 -1.7764 2.2167 -1.6845 H 0 0 0 0 0 0 0.7927 -1.2886 -2.4266 H 0 0 0 0 0 0 0.3163 0.3850 -2.6890 H 0 0 0 0 0 0 4.6979 -1.8029 0.2092 H 0 0 0 0 0 0 5.9817 -0.6844 -0.0638 H 0 0 0 0 0 0 5.1996 3.0427 -2.3924 H 0 0 0 0 0 0 3.6711 3.2564 -3.1574 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 6 20 1 0 0 0 6 21 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC02558684 > -290.886 > 8.87575e-05 > 1 > ZINC02558684-555 $$$$ ZINC02566691 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -2.0924 0.1857 0.2367 C 0 0 0 0 0 0 -2.1056 1.6882 0.4819 C 0 0 0 0 0 0 -2.7807 2.1409 1.4021 O 0 0 0 0 0 0 -1.3385 2.4240 -0.3408 N 0 0 0 0 0 0 -1.1535 3.8329 -0.3648 C 0 0 0 0 0 0 0.0202 4.3234 -0.9793 C 0 0 0 0 0 0 0.2618 5.7098 -1.0532 C 0 0 0 0 0 0 -0.6806 6.6123 -0.5262 C 0 0 0 0 0 0 -1.8602 6.1385 0.0778 C 0 0 0 0 0 0 -2.0991 4.7521 0.1551 C 0 0 0 0 0 0 -0.3539 8.3748 -0.5953 S 0 0 0 0 0 0 1.0833 8.5823 -0.8262 O 0 0 0 0 0 0 -1.3606 8.9953 -1.4660 O 0 0 0 0 0 0 -0.6864 8.9041 0.9960 N 0 0 2 0 0 0 0.1828 8.4586 2.0772 C 0 0 0 0 0 0 -0.6347 8.4779 3.3701 C 0 0 0 0 0 0 -1.8136 7.7212 3.1480 O 0 0 0 0 0 0 -2.4178 -0.0411 -0.7785 H 0 0 0 0 0 0 -1.0917 -0.2189 0.3875 H 0 0 0 0 0 0 -2.7689 -0.3167 0.9290 H 0 0 0 0 0 0 -0.7822 1.8984 -0.9955 H 0 0 0 0 0 0 0.7521 3.6434 -1.3903 H 0 0 0 0 0 0 1.1638 6.0891 -1.5115 H 0 0 0 0 0 0 -2.5773 6.8380 0.4806 H 0 0 0 0 0 0 -3.0177 4.4165 0.6136 H 0 0 0 0 0 0 -1.6571 8.7023 1.2409 H 0 0 0 0 0 0 0.5431 7.4490 1.8739 H 0 0 0 0 0 0 1.0566 9.1090 2.1374 H 0 0 0 0 0 0 -0.0608 8.0475 4.1924 H 0 0 0 0 0 0 -0.8967 9.4995 3.6516 H 0 0 0 0 0 0 -2.2877 7.6491 3.9648 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC02566691 > -26.6946 > 0.000127957 > 1 > 14_S_11_15_26 > 14_S_11_15_26 > ZINC02566691-556 $$$$ ZINC02568954 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.6748 -2.4707 0.6030 C 0 0 0 0 0 0 -2.4254 -1.3119 0.1424 N 0 0 0 0 0 0 -3.7632 -1.1346 0.0428 C 0 0 0 0 0 0 -4.0877 0.0601 -0.4635 N 0 0 0 0 0 0 -2.9009 0.7168 -0.6855 N 0 0 0 0 0 0 -1.9490 -0.1352 -0.3078 C 0 0 0 0 0 0 -0.2190 0.2064 -0.3756 S 0 0 0 0 0 0 -0.2806 1.9013 -1.0576 C 0 0 0 0 0 0 1.0823 2.5623 -1.2676 C 0 0 0 0 0 0 1.1500 3.6761 -1.7839 O 0 0 0 0 0 0 2.1734 1.8929 -0.8709 N 0 0 0 0 0 0 3.4449 2.4449 -1.0187 N 0 0 0 0 0 0 -4.7802 -2.1127 0.4220 C 0 0 0 0 0 0 -5.8566 -2.3871 -0.4417 C 0 0 0 0 0 0 -6.8140 -3.3334 -0.0470 C 0 0 0 0 0 0 -6.7479 -3.9987 1.1215 N 0 0 0 0 0 0 -5.7240 -3.7295 1.9517 C 0 0 0 0 0 0 -4.7153 -2.8011 1.6495 C 0 0 0 0 0 0 -1.4353 -2.3559 1.6602 H 0 0 0 0 0 0 -2.2539 -3.3829 0.4595 H 0 0 0 0 0 0 -0.7483 -2.5704 0.0372 H 0 0 0 0 0 0 -0.7993 1.8838 -2.0168 H 0 0 0 0 0 0 -0.8644 2.5367 -0.3908 H 0 0 0 0 0 0 2.0734 0.9814 -0.4435 H 0 0 0 0 0 0 3.8176 2.1774 -1.9279 H 0 0 0 0 0 0 3.3387 3.4602 -1.0322 H 0 0 0 0 0 0 -5.9497 -1.8712 -1.3869 H 0 0 0 0 0 0 -7.6528 -3.5653 -0.6867 H 0 0 0 0 0 0 -5.7072 -4.2723 2.8853 H 0 0 0 0 0 0 -3.9212 -2.6132 2.3559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC02568954 > -45.3703 > 0.000166917 > 1 > ZINC02568954-557 $$$$ ZINC02585934 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.1495 1.7219 -0.3677 C 0 0 0 0 0 0 0.0051 0.2384 -0.0395 C 0 0 0 0 0 0 0.0028 -0.6973 -1.1797 C 0 0 0 0 0 0 -0.1084 -0.2778 -2.5268 C 0 0 0 0 0 0 -0.0971 -1.2228 -3.5681 C 0 0 0 0 0 0 0.0260 -2.5929 -3.2807 C 0 0 0 0 0 0 0.1387 -3.0200 -1.9415 C 0 0 0 0 0 0 0.1277 -2.0751 -0.8928 C 0 0 0 0 0 0 0.2351 -2.5284 0.4010 O 0 0 0 0 0 0 0.2255 -1.7108 1.4865 C 0 0 0 0 0 0 0.2580 -2.1747 2.6264 O 0 0 0 0 0 0 0.1425 -0.2416 1.2225 C 0 0 0 0 0 0 0.1894 0.6230 2.4821 C 0 0 0 0 0 0 -1.1702 0.8897 3.1151 C 0 0 0 0 0 0 -1.7565 1.9481 2.8959 O 0 0 0 0 0 0 -1.6784 -0.0759 3.8915 N 0 0 0 0 0 0 -2.9117 0.0977 4.5140 N 0 0 0 0 0 0 0.2575 -4.3402 -1.6583 F 0 0 0 0 0 0 0.0342 -3.4857 -4.3145 O 0 0 0 0 0 0 -0.2034 -0.8202 -4.8569 F 0 0 0 0 0 0 0.6871 2.0693 -0.9747 H 0 0 0 0 0 0 -1.0728 1.8882 -0.9236 H 0 0 0 0 0 0 -0.2076 2.3668 0.5064 H 0 0 0 0 0 0 -0.2021 0.7654 -2.7875 H 0 0 0 0 0 0 0.8437 0.1746 3.2312 H 0 0 0 0 0 0 0.6696 1.5766 2.2715 H 0 0 0 0 0 0 -1.1735 -0.9438 4.0349 H 0 0 0 0 0 0 -3.0956 1.1013 4.5546 H 0 0 0 0 0 0 -3.6389 -0.3154 3.9333 H 0 0 0 0 0 0 -0.0521 -3.0424 -5.1468 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC02585934 > -8.68909 > 0.000118527 > 1 > ZINC02585934-558 $$$$ ZINC02649699 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.1723 -1.7537 0.3027 C 0 0 0 0 0 0 2.0011 -1.1659 -0.2270 C 0 0 0 0 0 0 1.4177 -0.1075 0.4845 C 0 0 0 0 0 0 1.9583 0.3521 1.6660 C 0 0 0 0 0 0 3.1201 -0.2133 2.2145 C 0 0 0 0 0 0 3.7440 -1.2785 1.5188 C 0 0 0 0 0 0 4.9100 -1.8368 2.1113 N 0 0 0 0 0 0 5.8560 -2.6318 1.5807 C 0 0 0 0 0 0 5.8636 -3.0246 0.4174 O 0 0 0 0 0 0 6.9930 -3.0548 2.5116 C 0 0 0 0 0 0 7.0534 -2.1622 4.1062 S 0 0 0 0 0 0 8.4744 -2.9364 4.7950 C 0 0 0 0 0 0 8.9799 -2.5385 5.9688 N 0 0 0 0 0 0 8.6423 -1.8017 6.5614 H 0 0 0 0 0 0 10.0205 -3.3570 6.1319 C 0 0 0 0 0 0 10.1841 -4.2264 5.1413 N 0 0 0 0 0 0 9.1589 -3.9491 4.2536 N 0 0 0 0 0 0 10.8242 -3.2691 7.2467 N 0 0 0 0 0 0 1.2016 1.3713 2.1467 O 0 0 0 0 0 0 0.1589 1.5442 1.2209 C 0 0 0 0 0 0 0.3045 0.6076 0.1844 O 0 0 0 0 0 0 3.6113 -2.5761 -0.2418 H 0 0 0 0 0 0 1.5660 -1.5212 -1.1491 H 0 0 0 0 0 0 3.5176 0.1705 3.1419 H 0 0 0 0 0 0 5.1038 -1.5641 3.0639 H 0 0 0 0 0 0 6.8959 -4.1246 2.6999 H 0 0 0 0 0 0 7.9373 -2.9094 1.9852 H 0 0 0 0 0 0 10.6936 -2.6036 7.9912 H 0 0 0 0 0 0 11.6040 -3.9062 7.3320 H 0 0 0 0 0 0 0.1982 2.5534 0.8091 H 0 0 0 0 0 0 -0.8008 1.3942 1.7170 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC02649699 > -30.8373 > 7.11946e-05 > 1 > ZINC02649699-559 $$$$ ZINC02658432 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -0.4137 0.5930 0.1786 C 0 0 0 0 0 0 -1.2188 1.7924 0.6109 C 0 0 0 0 0 0 -1.1092 1.4499 -0.8574 C 0 0 0 0 0 0 -2.2964 0.9544 -1.6133 C 0 0 0 0 0 0 -3.3081 1.7607 -1.9599 N 0 0 0 0 0 0 -4.3077 1.0900 -2.6494 N 0 0 0 0 0 0 -4.0212 -0.2047 -2.8022 C 0 0 0 0 0 0 -2.4823 -0.7220 -2.1169 S 0 0 0 0 0 0 -4.9621 -0.9915 -3.4956 N 0 0 0 0 0 0 -4.9084 -2.2997 -3.7814 C 0 0 0 0 0 0 -4.0069 -3.0454 -3.4074 O 0 0 0 0 0 0 -6.0587 -2.7283 -4.5780 C 0 0 0 0 0 0 -6.4329 -4.0215 -4.5531 C 0 0 0 0 0 0 -7.6017 -4.5349 -5.3764 C 0 0 0 0 0 0 -8.3162 -3.4700 -6.2169 C 0 0 0 0 0 0 -9.2799 -3.7676 -6.9126 O 0 0 0 0 0 0 -7.8533 -2.2096 -6.1626 N 0 0 0 0 0 0 -6.7391 -1.8140 -5.3858 N 0 0 0 0 0 0 -0.8284 -0.3895 0.3961 H 0 0 0 0 0 0 0.6702 0.6644 0.2418 H 0 0 0 0 0 0 -2.1756 1.6109 1.0973 H 0 0 0 0 0 0 -0.6764 2.6680 0.9616 H 0 0 0 0 0 0 -0.4962 2.0922 -1.4866 H 0 0 0 0 0 0 -5.8029 -0.5118 -3.7671 H 0 0 0 0 0 0 -5.9054 -4.7447 -3.9454 H 0 0 0 0 0 0 -7.2444 -5.3189 -6.0438 H 0 0 0 0 0 0 -8.3301 -4.9919 -4.7068 H 0 0 0 0 0 0 -8.3140 -1.4865 -6.6974 H 0 0 0 0 0 0 -6.2044 -1.0318 -5.7417 H 0 0 0 0 0 0 1 3 1 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC02658432 > -13.4111 > 0.000120125 > 1 > ZINC02658432-560 $$$$ ZINC02659555 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 3.0241 3.1875 1.7994 C 0 0 0 0 0 0 1.7380 2.3694 1.6370 C 0 0 0 0 0 0 1.2794 2.2598 -0.1246 S 0 0 0 0 0 0 2.3096 1.4755 -0.8139 O 0 0 0 0 0 0 0.9064 3.6003 -0.5920 O 0 0 0 0 0 0 -0.1312 1.3062 -0.0848 N 0 0 1 0 0 0 -1.4535 1.9138 -0.0236 C 0 0 0 0 0 0 -2.5385 0.8919 -0.2954 C 0 0 0 0 0 0 -2.8453 0.5293 -1.6250 C 0 0 0 0 0 0 -3.8417 -0.4340 -1.8821 C 0 0 0 0 0 0 -4.5216 -1.0373 -0.8070 C 0 0 0 0 0 0 -4.2204 -0.6823 0.5222 C 0 0 0 0 0 0 -3.2232 0.2810 0.7775 C 0 0 0 0 0 0 -5.7994 -2.2456 -1.1442 S 0 0 0 0 0 0 -5.2139 -3.3951 -1.8447 O 0 0 0 0 0 0 -6.6124 -2.4197 0.0664 O 0 0 0 0 0 0 -6.7939 -1.4449 -2.2658 N 0 0 0 0 0 0 3.3166 3.2645 2.8464 H 0 0 0 0 0 0 3.8481 2.7282 1.2516 H 0 0 0 0 0 0 2.8938 4.1979 1.4095 H 0 0 0 0 0 0 0.9096 2.8315 2.1692 H 0 0 0 0 0 0 1.8699 1.3544 2.0073 H 0 0 0 0 0 0 -0.0485 0.3999 -0.5429 H 0 0 0 0 0 0 -1.5926 2.3849 0.9501 H 0 0 0 0 0 0 -1.5201 2.7092 -0.7684 H 0 0 0 0 0 0 -2.3170 0.9874 -2.4497 H 0 0 0 0 0 0 -4.0886 -0.7214 -2.8942 H 0 0 0 0 0 0 -4.7520 -1.1544 1.3361 H 0 0 0 0 0 0 -2.9850 0.5455 1.7979 H 0 0 0 0 0 0 -7.3936 -2.1396 -2.7054 H 0 0 0 0 0 0 -7.3513 -0.7545 -1.7684 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC02659555 > -74.1952 > 0.000162176 > 1 > 6_R_3_7_23 > 6_R_3_7_23 > ZINC02659555-561 $$$$ ZINC02710276 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 0.0497 -2.4739 0.7659 C 0 0 0 0 0 0 1.2615 -1.7857 0.4922 O 0 0 0 0 0 0 1.1935 -0.4581 0.1228 C 0 0 0 0 0 0 -0.0180 0.2735 0.0468 C 0 0 0 0 0 0 -0.0012 1.6280 -0.3336 C 0 0 0 0 0 0 1.2070 2.2755 -0.6504 C 0 0 0 0 0 0 2.4141 1.5550 -0.5773 C 0 0 0 0 0 0 2.4072 0.1993 -0.1912 C 0 0 0 0 0 0 3.9072 -0.6515 -0.1046 Cl 0 0 0 0 0 0 -1.5456 2.5285 -0.3932 S 0 0 0 0 0 0 -1.3267 3.8710 -0.9520 O 0 0 0 0 0 0 -2.5898 1.6427 -0.9294 O 0 0 0 0 0 0 -1.9683 2.7559 1.2565 N 0 0 0 0 0 0 -1.1726 3.1242 2.3431 C 0 0 0 0 0 0 -1.7482 3.3006 3.5686 N 0 0 0 0 0 0 -0.6778 3.6229 4.2829 C 0 0 0 0 0 0 0.4451 3.6293 3.5683 N 0 0 0 0 0 0 1.3801 3.8426 3.8880 H 0 0 0 0 0 0 0.1481 3.2984 2.2923 N 0 0 0 0 0 0 -0.6102 -2.4826 -0.1027 H 0 0 0 0 0 0 0.2746 -3.5102 1.0181 H 0 0 0 0 0 0 -0.4752 -2.0352 1.6156 H 0 0 0 0 0 0 -0.9748 -0.1692 0.2764 H 0 0 0 0 0 0 1.1998 3.3183 -0.9335 H 0 0 0 0 0 0 3.3492 2.0414 -0.8126 H 0 0 0 0 0 0 -2.9493 2.6974 1.4618 H 0 0 0 0 0 0 -0.7158 3.8536 5.3384 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 M END > ZINC02710276 > -37.1108 > 0.000135144 > 1 > ZINC02710276-562 $$$$ 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 > ZINC02731888-563 $$$$ ZINC02759095 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.8948 4.2252 -0.0599 C 0 0 0 0 0 0 2.5848 3.6145 0.2972 C 0 0 0 0 0 0 1.6415 2.9388 -0.4232 C 0 0 0 0 0 0 0.6451 2.6447 0.5485 C 0 0 0 0 0 0 0.9535 3.0970 1.7474 N 0 0 0 0 0 0 2.1969 3.7216 1.5962 O 0 0 0 0 0 0 -0.5638 1.9506 0.3393 N 0 0 0 0 0 0 -1.0610 1.4342 -0.7961 C 0 0 0 0 0 0 -0.4941 1.4734 -1.8862 O 0 0 0 0 0 0 -2.4132 0.7326 -0.6919 C 0 0 0 0 0 0 -3.5645 1.5044 0.4867 S 0 0 0 0 0 0 -4.9776 0.3841 0.3292 C 0 0 0 0 0 0 -6.0262 0.8016 1.1499 N 0 0 0 0 0 0 -5.9174 1.6298 1.7108 H 0 0 0 0 0 0 -7.2083 0.1604 1.2453 C 0 0 0 0 0 0 -8.0918 0.5799 1.9882 O 0 0 0 0 0 0 -7.3235 -1.0346 0.4086 C 0 0 0 0 0 0 -6.2822 -1.4026 -0.3723 C 0 0 0 0 0 0 -5.0921 -0.6780 -0.4078 N 0 0 0 0 0 0 -6.2577 -2.4997 -1.2046 N 0 0 0 0 0 0 4.7004 3.7704 0.5164 H 0 0 0 0 0 0 4.1145 4.0879 -1.1184 H 0 0 0 0 0 0 3.8901 5.2946 0.1505 H 0 0 0 0 0 0 1.6610 2.6953 -1.4751 H 0 0 0 0 0 0 -1.1359 1.8560 1.1627 H 0 0 0 0 0 0 -2.8806 0.7155 -1.6774 H 0 0 0 0 0 0 -2.2452 -0.3058 -0.4048 H 0 0 0 0 0 0 -8.2408 -1.6040 0.4285 H 0 0 0 0 0 0 -5.4552 -2.6973 -1.7851 H 0 0 0 0 0 0 -7.0506 -3.1145 -1.3219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC02759095 > -54.1184 > 0.000100786 > 1 > ZINC02759095-564 $$$$ ZINC02759095 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.8684 4.2397 0.0532 C 0 0 0 0 0 0 2.6996 3.3218 0.1421 C 0 0 0 0 0 0 1.3673 3.4788 -0.1131 C 0 0 0 0 0 0 0.8290 2.1954 0.1829 C 0 0 0 0 0 0 1.7490 1.3386 0.5810 N 0 0 0 0 0 0 2.9528 2.0523 0.5580 O 0 0 0 0 0 0 -0.5217 1.8047 0.0872 N 0 0 0 0 0 0 -1.5924 2.5196 -0.2924 C 0 0 0 0 0 0 -1.5541 3.6996 -0.6362 O 0 0 0 0 0 0 -2.9375 1.7978 -0.2892 C 0 0 0 0 0 0 -2.8666 0.0526 0.2392 S 0 0 0 0 0 0 -4.5754 -0.4256 0.1132 C 0 0 0 0 0 0 -5.4421 0.4914 -0.2944 N 0 0 0 0 0 0 -8.5129 0.6850 -0.8329 H 0 0 0 0 0 0 -6.7200 0.1069 -0.3806 C 0 0 0 0 0 0 -7.6353 1.0244 -0.7960 O 0 0 0 0 0 0 -7.1219 -1.1964 -0.0572 C 0 0 0 0 0 0 -6.1060 -2.0626 0.3587 C 0 0 0 0 0 0 -4.8327 -1.6834 0.4458 N 0 0 0 0 0 0 -6.3632 -3.3266 0.6931 N 0 0 0 0 0 0 4.3464 4.3478 1.0266 H 0 0 0 0 0 0 4.6086 3.8519 -0.6465 H 0 0 0 0 0 0 3.5633 5.2287 -0.2878 H 0 0 0 0 0 0 0.8583 4.3672 -0.4561 H 0 0 0 0 0 0 -0.7109 0.8464 0.3416 H 0 0 0 0 0 0 -3.6169 2.3421 0.3676 H 0 0 0 0 0 0 -3.3565 1.8493 -1.2947 H 0 0 0 0 0 0 -8.1489 -1.5191 -0.1225 H 0 0 0 0 0 0 -5.6020 -3.9199 0.9882 H 0 0 0 0 0 0 -7.2856 -3.7292 0.6679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 28 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC02759095 > -179.356 > 0.000129711 > 1 > ZINC02759095-565 $$$$ ZINC02759095 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.9647 4.1089 -0.0909 C 0 0 0 0 0 0 2.5971 3.6497 0.2772 C 0 0 0 0 0 0 1.6987 2.8141 -0.3229 C 0 0 0 0 0 0 0.5969 2.8269 0.5773 C 0 0 0 0 0 0 0.8059 3.5976 1.6256 N 0 0 0 0 0 0 2.0871 4.1303 1.4423 O 0 0 0 0 0 0 -0.6173 2.1238 0.4383 N 0 0 0 0 0 0 -1.0147 1.2994 -0.5444 C 0 0 0 0 0 0 -0.3391 1.0156 -1.5314 O 0 0 0 0 0 0 -2.4051 0.6729 -0.4219 C 0 0 0 0 0 0 -3.3406 1.1450 1.0697 S 0 0 0 0 0 0 -4.9251 0.2499 0.9237 C 0 0 0 0 0 0 -5.8707 0.3320 1.8084 N 0 0 0 0 0 0 -4.2729 -0.5759 -0.8993 H 0 0 0 0 0 0 -7.0612 -0.3839 1.6302 C 0 0 0 0 0 0 -7.9772 -0.3292 2.4480 O 0 0 0 0 0 0 -7.1753 -1.2086 0.4210 C 0 0 0 0 0 0 -6.1663 -1.2649 -0.4736 C 0 0 0 0 0 0 -5.0193 -0.5284 -0.2283 N 0 0 0 0 0 0 -6.3106 -2.0523 -1.5999 N 0 0 0 0 0 0 4.6848 3.8237 0.6759 H 0 0 0 0 0 0 4.2831 3.6705 -1.0364 H 0 0 0 0 0 0 3.9909 5.1937 -0.1930 H 0 0 0 0 0 0 1.8122 2.2806 -1.2547 H 0 0 0 0 0 0 -1.2737 2.2687 1.1909 H 0 0 0 0 0 0 -2.9754 0.9586 -1.3062 H 0 0 0 0 0 0 -2.2820 -0.4104 -0.4380 H 0 0 0 0 0 0 -8.0876 -1.7669 0.2692 H 0 0 0 0 0 0 -5.6100 -2.1540 -2.3197 H 0 0 0 0 0 0 -7.1578 -2.5825 -1.7593 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 28 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC02759095 > -19.9911 > 0.000146955 > 1 > ZINC02759095-566 $$$$ ZINC02759095 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.8684 4.2397 0.0532 C 0 0 0 0 0 0 2.6996 3.3218 0.1421 C 0 0 0 0 0 0 1.3673 3.4788 -0.1131 C 0 0 0 0 0 0 0.8290 2.1954 0.1829 C 0 0 0 0 0 0 1.7490 1.3386 0.5810 N 0 0 0 0 0 0 2.9528 2.0523 0.5580 O 0 0 0 0 0 0 -0.5217 1.8047 0.0872 N 0 0 0 0 0 0 -1.5924 2.5196 -0.2924 C 0 0 0 0 0 0 -1.5541 3.6996 -0.6362 O 0 0 0 0 0 0 -2.9375 1.7978 -0.2892 C 0 0 0 0 0 0 -2.8666 0.0526 0.2392 S 0 0 0 0 0 0 -4.5754 -0.4256 0.1132 C 0 0 0 0 0 0 -5.4421 0.4914 -0.2944 N 0 0 0 0 0 0 -8.5129 0.6850 -0.8329 H 0 0 0 0 0 0 -6.7200 0.1069 -0.3806 C 0 0 0 0 0 0 -7.6353 1.0244 -0.7960 O 0 0 0 0 0 0 -7.1219 -1.1964 -0.0572 C 0 0 0 0 0 0 -6.1060 -2.0626 0.3587 C 0 0 0 0 0 0 -4.8327 -1.6834 0.4458 N 0 0 0 0 0 0 -6.3632 -3.3266 0.6931 N 0 0 0 0 0 0 4.3464 4.3478 1.0266 H 0 0 0 0 0 0 4.6086 3.8519 -0.6465 H 0 0 0 0 0 0 3.5633 5.2287 -0.2878 H 0 0 0 0 0 0 0.8583 4.3672 -0.4561 H 0 0 0 0 0 0 -0.7109 0.8464 0.3416 H 0 0 0 0 0 0 -3.6169 2.3421 0.3676 H 0 0 0 0 0 0 -3.3565 1.8493 -1.2947 H 0 0 0 0 0 0 -8.1489 -1.5191 -0.1225 H 0 0 0 0 0 0 -5.6020 -3.9199 0.9882 H 0 0 0 0 0 0 -7.2856 -3.7292 0.6679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 28 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC02759095 > -179.356 > 0.000129711 > 1 > ZINC02759095-567 $$$$ ZINC02769366 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -2.7531 -3.1480 -2.1515 C 0 0 0 0 0 0 -3.2103 -2.1207 -1.0993 C 0 0 1 0 0 0 -2.5815 -1.2401 -1.2365 H 0 0 0 0 0 0 -4.6745 -1.6993 -1.3166 C 0 0 0 0 0 0 -5.4519 -2.4634 -1.8869 O 0 0 0 0 0 0 -5.0159 -0.4874 -0.8476 N 0 0 0 0 0 0 -6.2645 0.1867 -0.8911 C 0 0 0 0 0 0 -6.4498 1.2539 0.0113 C 0 0 0 0 0 0 -7.6532 1.9861 0.0211 C 0 0 0 0 0 0 -8.6950 1.6671 -0.8817 C 0 0 0 0 0 0 -8.5015 0.6051 -1.7931 C 0 0 0 0 0 0 -7.2987 -0.1279 -1.8032 C 0 0 0 0 0 0 -9.9831 2.4191 -0.9027 C 0 0 0 0 0 0 -10.8986 2.1777 -1.6874 O 0 0 0 0 0 0 -10.1650 3.5459 0.1083 C 0 0 0 0 0 0 -2.9213 -2.7826 0.5769 S 0 0 0 0 0 0 -2.8350 -1.2487 1.5203 C 0 0 0 0 0 0 -2.9571 -0.1387 1.0124 O 0 0 0 0 0 0 -2.6252 -1.4787 2.8511 N 0 0 0 0 0 0 -3.2887 -4.0919 -2.0416 H 0 0 0 0 0 0 -2.9326 -2.7835 -3.1638 H 0 0 0 0 0 0 -1.6876 -3.3571 -2.0590 H 0 0 0 0 0 0 -4.2893 -0.0368 -0.2986 H 0 0 0 0 0 0 -5.6676 1.5164 0.7098 H 0 0 0 0 0 0 -7.7557 2.7924 0.7318 H 0 0 0 0 0 0 -9.2805 0.3454 -2.4969 H 0 0 0 0 0 0 -7.1913 -0.9237 -2.5253 H 0 0 0 0 0 0 -9.4128 4.3188 -0.0456 H 0 0 0 0 0 0 -11.1502 3.9971 -0.0084 H 0 0 0 0 0 0 -10.0816 3.1614 1.1242 H 0 0 0 0 0 0 -2.5599 -0.6778 3.4589 H 0 0 0 0 0 0 -2.5453 -2.4344 3.1616 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC02769366 > 2_S_16_4_1_3 > -40.4778 > 4.21965e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC02769366-568 $$$$ ZINC02789732 3D Structure written by MMmdl. 23 24 0 0 1 0 999 V2000 -6.1127 -0.0999 0.3718 C 0 0 0 0 0 0 -4.7002 0.2246 0.0303 C 0 0 0 0 0 0 -4.1517 -0.1167 -1.1407 N 0 0 0 0 0 0 -2.8254 0.2789 -1.2377 N 0 0 0 0 0 0 -2.4083 0.8967 -0.1272 C 0 0 0 0 0 0 -3.6275 1.0974 1.1200 S 0 0 0 0 0 0 -1.1136 1.4434 0.0076 N 0 0 0 0 0 0 0.0229 0.9953 -0.5443 C 0 0 0 0 0 0 0.1465 -0.0691 -1.1422 O 0 0 0 0 0 0 1.1954 1.8520 -0.3033 C 0 0 0 0 0 0 2.4128 1.4633 0.1697 C 0 0 0 0 0 0 3.2121 2.6384 0.1335 C 0 0 0 0 0 0 2.5171 3.6879 -0.3153 N 0 0 0 0 0 0 1.2834 3.1959 -0.5927 N 0 0 0 0 0 0 0.5637 3.7573 -1.0313 H 0 0 0 0 0 0 2.8275 0.1419 0.6520 N 0 3 0 0 0 0 4.0133 -0.1471 0.5443 O 0 0 0 0 0 0 1.9879 -0.5636 1.2001 O 0 5 0 0 0 0 -6.3429 0.2176 1.3886 H 0 0 0 0 0 0 -6.7875 0.4073 -0.3177 H 0 0 0 0 0 0 -6.2755 -1.1750 0.2942 H 0 0 0 0 0 0 -1.0270 2.2179 0.6428 H 0 0 0 0 0 0 4.2444 2.7646 0.4277 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC02789732 > -11.2681 > 0.000129719 > 1 > ZINC02789732-569 $$$$ ZINC02799599 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -0.3980 -0.3042 1.2399 C 0 0 0 0 0 0 0.6565 0.4992 0.7307 O 0 0 0 0 0 0 0.3755 1.7939 0.3455 C 0 0 0 0 0 0 -0.9113 2.3789 0.4225 C 0 0 0 0 0 0 -1.1510 3.7108 0.0123 C 0 0 0 0 0 0 -0.0541 4.4705 -0.4819 C 0 0 0 0 0 0 1.2258 3.8889 -0.5591 C 0 0 0 0 0 0 1.4528 2.5550 -0.1506 C 0 0 0 0 0 0 2.6814 1.9325 -0.2025 O 0 0 0 0 0 0 3.8029 2.6655 -0.6906 C 0 0 0 0 0 0 5.0493 1.7770 -0.6510 C 0 0 0 0 0 0 6.1292 2.2038 -1.0584 O 0 0 0 0 0 0 4.9035 0.5394 -0.1591 N 0 0 0 0 0 0 5.9877 -0.3338 -0.0733 N 0 0 0 0 0 0 -0.1850 6.2885 -1.0519 Br 0 0 0 0 0 0 -2.5500 4.2000 0.1401 C 0 0 0 0 0 0 -3.0312 5.2796 -0.3133 N 0 0 0 0 0 0 -4.4140 5.3384 0.0386 O 0 0 0 0 0 0 -0.8256 0.1257 2.1466 H 0 0 0 0 0 0 -1.1854 -0.4465 0.4986 H 0 0 0 0 0 0 -0.0069 -1.2887 1.4964 H 0 0 0 0 0 0 -1.7440 1.8042 0.7978 H 0 0 0 0 0 0 2.0262 4.5037 -0.9400 H 0 0 0 0 0 0 3.6372 2.9860 -1.7201 H 0 0 0 0 0 0 3.9863 3.5476 -0.0755 H 0 0 0 0 0 0 3.9912 0.2459 0.1697 H 0 0 0 0 0 0 6.0239 -0.9009 -0.9183 H 0 0 0 0 0 0 6.8374 0.2320 -0.0584 H 0 0 0 0 0 0 -3.2135 3.5214 0.6856 H 0 0 0 0 0 0 -4.6757 6.1750 -0.3220 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 30 1 0 0 0 M END > ZINC02799599 > 27.4475 > 0.000163999 > 1 > ZINC02799599-570 $$$$ ZINC02836866 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 5.0895 -1.2202 0.0584 C 0 0 0 0 0 0 3.7374 -0.7085 -0.2970 C 0 0 0 0 0 0 2.7862 -0.0201 0.4004 C 0 0 0 0 0 0 1.7418 0.1402 -0.5521 C 0 0 0 0 0 0 2.0307 -0.4005 -1.7195 N 0 0 0 0 0 0 3.3098 -0.9476 -1.5655 O 0 0 0 0 0 0 0.5074 0.7892 -0.3505 N 0 0 0 0 0 0 0.0320 1.3983 0.7466 C 0 0 0 0 0 0 0.6398 1.4884 1.8113 O 0 0 0 0 0 0 -1.3639 2.0132 0.6395 C 0 0 0 0 0 0 -2.1481 1.8698 -1.0051 S 0 0 0 0 0 0 -3.6675 2.6811 -0.6509 C 0 0 0 0 0 0 -4.6174 2.8308 -1.5740 N 0 0 0 0 0 0 -4.5858 2.5151 -2.5318 H 0 0 0 0 0 0 -5.6709 3.4850 -1.0367 N 0 0 0 0 0 0 -5.2556 3.6774 0.2068 C 0 0 0 0 0 0 -4.0175 3.2100 0.5168 N 0 0 0 0 0 0 -6.0306 4.3258 1.1568 N 0 0 0 0 0 0 5.8489 -0.7793 -0.5872 H 0 0 0 0 0 0 5.3395 -0.9790 1.0914 H 0 0 0 0 0 0 5.1331 -2.3030 -0.0581 H 0 0 0 0 0 0 2.8292 0.3153 1.4260 H 0 0 0 0 0 0 -0.1069 0.7987 -1.1504 H 0 0 0 0 0 0 -2.0036 1.5368 1.3835 H 0 0 0 0 0 0 -1.2934 3.0673 0.9108 H 0 0 0 0 0 0 -6.8584 4.8091 0.8468 H 0 0 0 0 0 0 -5.5965 4.6005 2.0233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 M END > ZINC02836866 > -79.0574 > 9.24488e-05 > 1 > ZINC02836866-571 $$$$ ZINC02842757 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 3.6617 1.3597 -0.0878 C 0 0 0 0 0 0 2.2787 0.7010 -0.1136 C 0 0 0 0 0 0 1.1555 1.6903 0.2232 C 0 0 0 0 0 0 -0.1422 1.0186 0.1751 N 0 0 2 0 0 0 -1.5520 1.9847 0.2877 S 0 0 0 0 0 0 -2.6864 1.0587 0.3931 O 0 0 0 0 0 0 -1.2967 2.9975 1.3214 O 0 0 0 0 0 0 -1.6122 2.7921 -1.3104 C 0 0 0 0 0 0 -1.6980 4.1975 -1.3879 C 0 0 0 0 0 0 -1.7247 4.8243 -2.6518 C 0 0 0 0 0 0 -1.6577 4.0399 -3.8213 C 0 0 0 0 0 0 -1.5718 2.6344 -3.7440 C 0 0 0 0 0 0 -1.5452 2.0078 -2.4801 C 0 0 0 0 0 0 -1.7060 4.8491 -5.4184 S 0 0 0 0 0 0 -0.5767 5.7805 -5.5258 O 0 0 0 0 0 0 -1.9661 3.8362 -6.4491 O 0 0 0 0 0 0 -3.1139 5.7946 -5.3197 N 0 0 0 0 0 0 3.7264 2.1719 -0.8126 H 0 0 0 0 0 0 3.8858 1.7704 0.8972 H 0 0 0 0 0 0 4.4412 0.6368 -0.3305 H 0 0 0 0 0 0 2.2661 -0.1306 0.5923 H 0 0 0 0 0 0 2.1059 0.2707 -1.1014 H 0 0 0 0 0 0 1.1591 2.5216 -0.4834 H 0 0 0 0 0 0 1.2990 2.1175 1.2176 H 0 0 0 0 0 0 -0.2141 0.2729 0.8654 H 0 0 0 0 0 0 -1.7426 4.7835 -0.4809 H 0 0 0 0 0 0 -1.7911 5.8997 -2.7368 H 0 0 0 0 0 0 -1.5235 2.0476 -4.6503 H 0 0 0 0 0 0 -1.4746 0.9328 -2.3941 H 0 0 0 0 0 0 -3.0810 6.4869 -6.0651 H 0 0 0 0 0 0 -3.9223 5.1873 -5.4339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC02842757 > -31.6039 > 0.000174521 > 1 > 4_R_5_3_25 > 4_R_5_3_25 > ZINC02842757-572 $$$$ ZINC02846108 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.3134 -0.7174 -0.0352 C 0 0 0 0 0 0 0.0605 -0.0738 -0.0130 C 0 0 0 0 0 0 -0.0187 1.3301 0.0145 C 0 0 0 0 0 0 1.1727 2.0995 -0.0056 C 0 0 0 0 0 0 2.4223 1.4520 -0.0160 C 0 0 0 0 0 0 2.5103 0.0408 -0.0320 C 0 0 0 0 0 0 3.8594 -0.5985 -0.0492 C 0 0 0 0 0 0 4.9028 0.0558 -0.0529 O 0 0 0 0 0 0 3.9034 -2.1295 -0.0622 C 0 0 0 0 0 0 5.5874 -2.8148 -0.0765 S 0 0 0 0 0 0 5.3397 -4.5509 -0.0916 C 0 0 0 0 0 0 6.4024 -5.4001 -0.1048 N 0 0 0 0 0 0 5.7333 -6.5395 -0.1123 C 0 0 0 0 0 0 4.4044 -6.3878 -0.1044 N 0 0 0 0 0 0 3.6988 -7.1090 -0.1078 H 0 0 0 0 0 0 4.1132 -5.0647 -0.0905 N 0 0 0 0 0 0 6.3141 -7.7886 -0.1270 N 0 0 0 0 0 0 1.1355 3.4750 -0.0062 O 0 0 0 0 0 0 -0.1293 4.0288 -0.3506 C 0 0 0 0 0 0 -1.2365 3.3004 0.4271 C 0 0 0 0 0 0 -1.2578 1.9275 0.0515 O 0 0 0 0 0 0 1.3275 -1.7971 -0.0507 H 0 0 0 0 0 0 -0.8483 -0.6576 -0.0084 H 0 0 0 0 0 0 3.3212 2.0531 -0.0202 H 0 0 0 0 0 0 3.3841 -2.5087 0.8173 H 0 0 0 0 0 0 3.3754 -2.4938 -0.9429 H 0 0 0 0 0 0 7.3220 -7.8594 -0.1326 H 0 0 0 0 0 0 5.7951 -8.6523 -0.1326 H 0 0 0 0 0 0 -0.1280 5.0910 -0.1059 H 0 0 0 0 0 0 -0.2905 3.9446 -1.4263 H 0 0 0 0 0 0 -1.0765 3.3879 1.5028 H 0 0 0 0 0 0 -2.2087 3.7417 0.2077 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC02846108 > -13.1613 > 0.000106316 > 1 > ZINC02846108-573 $$$$ ZINC02851533 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.4270 3.2346 -0.6975 C 0 0 0 0 0 0 1.2532 1.7171 -0.5794 C 0 0 0 0 0 0 -0.0367 1.3335 0.1575 C 0 0 0 0 0 0 -0.1622 -0.1210 0.2345 N 0 0 2 0 0 0 -1.6426 -0.7714 0.8001 S 0 0 0 0 0 0 -1.4338 -2.2168 0.9489 O 0 0 0 0 0 0 -2.0693 0.0585 1.9353 O 0 0 0 0 0 0 -2.7535 -0.4875 -0.5718 C 0 0 0 0 0 0 -3.9925 0.1722 -0.3523 C 0 0 0 0 0 0 -4.8733 0.4265 -1.4321 C 0 0 0 0 0 0 -4.4546 0.0009 -2.7036 C 0 0 0 0 0 0 -3.2472 -0.6362 -2.9106 C 0 0 0 0 0 0 -2.3532 -0.9036 -1.8631 C 0 0 0 0 0 0 -3.1719 -0.9024 -4.2804 N 0 0 0 0 0 0 -2.4055 -1.3667 -4.7408 H 0 0 0 0 0 0 -4.2788 -0.4522 -4.8920 C 0 0 0 0 0 0 -4.5237 -0.5265 -6.0877 O 0 0 0 0 0 0 -5.0670 0.0974 -3.9545 N 0 0 0 0 0 0 -5.9668 0.5149 -4.1291 H 0 0 0 0 0 0 0.6011 3.6856 -1.2487 H 0 0 0 0 0 0 1.4712 3.7052 0.2852 H 0 0 0 0 0 0 2.3496 3.4804 -1.2242 H 0 0 0 0 0 0 2.1166 1.2983 -0.0604 H 0 0 0 0 0 0 1.2506 1.2785 -1.5785 H 0 0 0 0 0 0 -0.9046 1.7448 -0.3601 H 0 0 0 0 0 0 -0.0444 1.7458 1.1684 H 0 0 0 0 0 0 0.5934 -0.5430 0.7722 H 0 0 0 0 0 0 -4.2579 0.4793 0.6494 H 0 0 0 0 0 0 -5.8196 0.9254 -1.2810 H 0 0 0 0 0 0 -1.4053 -1.3985 -2.0156 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 M END > ZINC02851533 > -20.7114 > 0.00014506 > 1 > 4_R_5_3_27 > 4_R_5_3_27 > ZINC02851533-574 $$$$ ZINC02874923 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.3679 -0.8315 3.6214 C 0 0 0 0 0 0 0.1585 -0.9189 4.3421 C 0 0 0 0 0 0 -1.0833 -0.7920 3.6750 C 0 0 0 0 0 0 -1.1000 -0.5572 2.2837 C 0 0 0 0 0 0 0.1089 -0.4505 1.5721 C 0 0 0 0 0 0 1.3442 -0.6000 2.2317 C 0 0 0 0 0 0 0.0711 -0.1298 -0.1907 S 0 0 0 0 0 0 -1.1763 -0.6841 -0.7359 O 0 0 0 0 0 0 1.3720 -0.5126 -0.7591 O 0 0 0 0 0 0 -0.0449 1.5926 -0.2986 N 0 0 0 0 0 0 -1.3248 2.2534 0.0175 C 0 0 0 0 0 0 -1.2941 2.8953 1.4188 C 0 0 0 0 0 0 -0.1555 3.7371 1.5546 O 0 0 0 0 0 0 1.0614 3.0176 1.4055 C 0 0 0 0 0 0 1.1433 2.4123 -0.0072 C 0 0 0 0 0 0 -2.3785 -0.8480 4.4249 C 0 0 0 0 0 0 -3.3465 -0.1776 4.0899 O 0 0 0 0 0 0 -2.4385 -1.7110 5.4299 N 0 0 0 0 0 0 2.3138 -0.9332 4.1346 H 0 0 0 0 0 0 0.1930 -1.0688 5.4118 H 0 0 0 0 0 0 -2.0382 -0.4451 1.7580 H 0 0 0 0 0 0 2.2634 -0.5281 1.6682 H 0 0 0 0 0 0 -1.5044 3.0271 -0.7293 H 0 0 0 0 0 0 -2.1529 1.5486 -0.0665 H 0 0 0 0 0 0 -1.2905 2.1411 2.2049 H 0 0 0 0 0 0 -2.1928 3.4934 1.5715 H 0 0 0 0 0 0 1.1375 2.2473 2.1734 H 0 0 0 0 0 0 1.8952 3.7016 1.5653 H 0 0 0 0 0 0 2.0540 1.8242 -0.1246 H 0 0 0 0 0 0 1.1982 3.2146 -0.7435 H 0 0 0 0 0 0 -1.6496 -2.2989 5.6380 H 0 0 0 0 0 0 -3.3101 -1.7902 5.9282 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC02874923 > -32.666 > 0.000100702 > 1 > ZINC02874923-575 $$$$ ZINC02878107 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -1.4742 4.5304 -2.1149 C 0 0 0 0 0 0 -0.4584 3.8603 -1.1839 C 0 0 0 0 0 0 -0.5551 2.4043 -1.2884 N 0 0 2 0 0 0 0.3346 1.4555 -0.1717 S 0 0 0 0 0 0 0.2156 0.0632 -0.6218 O 0 0 0 0 0 0 1.6477 2.0976 -0.0181 O 0 0 0 0 0 0 -0.5890 1.6555 1.3503 C 0 0 0 0 0 0 0.0657 2.0707 2.5244 C 0 0 0 0 0 0 -0.6737 2.2474 3.7111 C 0 0 0 0 0 0 -2.0695 2.0134 3.7267 C 0 0 0 0 0 0 -2.7133 1.5989 2.5392 C 0 0 0 0 0 0 -1.9763 1.4228 1.3512 C 0 0 0 0 0 0 -2.8175 2.1742 4.8347 N 0 0 0 0 0 0 -2.3777 2.6433 6.4322 S 0 0 0 0 0 0 -3.6135 2.5263 7.2139 O 0 0 0 0 0 0 -1.1719 1.8832 6.7812 O 0 0 0 0 0 0 -1.9584 4.4040 6.2544 C 0 0 0 0 0 0 -1.2953 4.2667 -3.1578 H 0 0 0 0 0 0 -2.4944 4.2378 -1.8637 H 0 0 0 0 0 0 -1.4138 5.6164 -2.0355 H 0 0 0 0 0 0 -0.6378 4.1634 -0.1514 H 0 0 0 0 0 0 0.5576 4.1713 -1.4346 H 0 0 0 0 0 0 -0.3393 2.0691 -2.2260 H 0 0 0 0 0 0 1.1320 2.2450 2.5101 H 0 0 0 0 0 0 -0.1454 2.5494 4.6028 H 0 0 0 0 0 0 -3.7777 1.4136 2.5250 H 0 0 0 0 0 0 -2.4606 1.1084 0.4380 H 0 0 0 0 0 0 -3.7566 1.8100 4.7928 H 0 0 0 0 0 0 -2.8250 4.9392 5.8738 H 0 0 0 0 0 0 -1.6938 4.7872 7.2381 H 0 0 0 0 0 0 -1.1136 4.5132 5.5800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC02878107 > -64.0031 > 0.000128077 > 1 > 3_R_4_2_23 > 3_R_4_2_23 > ZINC02878107-576 $$$$ ZINC02944805 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -4.7808 1.6379 2.8873 C 0 0 0 0 0 0 -3.2982 1.5278 2.5047 C 0 0 0 0 0 0 -2.4329 1.0275 3.6690 C 0 0 0 0 0 0 -3.1401 0.6258 1.3610 N 0 0 2 0 0 0 -3.0123 1.2805 -0.2221 S 0 0 0 0 0 0 -4.0093 2.3549 -0.3306 O 0 0 0 0 0 0 -3.0198 0.1431 -1.1503 O 0 0 0 0 0 0 -1.3795 2.0186 -0.2270 C 0 0 0 0 0 0 -1.1934 3.2924 -0.8214 C 0 0 0 0 0 0 0.0804 3.9092 -0.8177 C 0 0 0 0 0 0 1.1368 3.2158 -0.1992 C 0 0 0 0 0 0 0.9465 1.9703 0.3896 C 0 0 0 0 0 0 -0.3082 1.3368 0.3935 C 0 0 0 0 0 0 2.2308 1.5405 0.9428 C 0 0 0 0 0 0 2.4904 0.5049 1.5559 O 0 0 0 0 0 0 3.2055 2.6954 0.5977 C 0 0 0 0 0 0 4.4022 2.7693 0.8702 O 0 0 0 0 0 0 2.4759 3.6104 -0.0600 N 0 0 0 0 0 0 -5.1940 0.6746 3.1881 H 0 0 0 0 0 0 -4.9188 2.3296 3.7190 H 0 0 0 0 0 0 -5.3778 2.0124 2.0542 H 0 0 0 0 0 0 -2.9418 2.5196 2.2192 H 0 0 0 0 0 0 -1.3809 0.9755 3.3859 H 0 0 0 0 0 0 -2.5065 1.6958 4.5276 H 0 0 0 0 0 0 -2.7374 0.0331 3.9973 H 0 0 0 0 0 0 -3.8244 -0.1286 1.3498 H 0 0 0 0 0 0 -2.0382 3.7876 -1.2790 H 0 0 0 0 0 0 0.2264 4.8786 -1.2728 H 0 0 0 0 0 0 -0.4545 0.3690 0.8521 H 0 0 0 0 0 0 2.8473 4.4782 -0.4126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 M END > ZINC02944805 > 22.069 > 0.000140371 > 1 > 4_R_5_2_26 > 4_R_5_2_26 > ZINC02944805-577 $$$$ ZINC02955430 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -3.7117 -1.9689 1.7807 C 0 0 0 0 0 0 -2.4471 -2.6149 1.8214 O 0 0 0 0 0 0 -1.3636 -1.9440 1.2910 C 0 0 0 0 0 0 -1.3858 -0.5898 0.8757 C 0 0 0 0 0 0 -0.2362 0.0169 0.3216 C 0 0 0 0 0 0 0.9526 -0.7337 0.2165 C 0 0 0 0 0 0 0.9935 -2.0758 0.6368 C 0 0 0 0 0 0 -0.1662 -2.6755 1.1712 C 0 0 0 0 0 0 -0.1691 -3.9739 1.5870 O 0 0 0 0 0 0 2.4678 -2.9648 0.4893 Cl 0 0 0 0 0 0 -0.2228 1.4253 -0.1150 C 0 0 0 0 0 0 -1.0790 2.1087 -0.9189 C 0 0 0 0 0 0 -2.2099 1.5057 -1.6580 C 0 0 0 0 0 0 -2.5192 0.3161 -1.6484 O 0 0 0 0 0 0 -2.9540 2.3379 -2.4035 N 0 0 0 0 0 0 -2.7664 3.6531 -2.5669 C 0 0 0 0 0 0 -3.5062 4.3256 -3.2732 O 0 0 0 0 0 0 -1.7277 4.1945 -1.9198 N 0 0 0 0 0 0 -0.8619 3.5537 -1.1199 C 0 0 0 0 0 0 0.0470 4.1989 -0.5975 O 0 0 0 0 0 0 -4.4781 -2.6536 2.1438 H 0 0 0 0 0 0 -3.7282 -1.0868 2.4220 H 0 0 0 0 0 0 -3.9819 -1.6813 0.7633 H 0 0 0 0 0 0 -2.2841 -0.0001 0.9695 H 0 0 0 0 0 0 1.8466 -0.2858 -0.1922 H 0 0 0 0 0 0 -1.0371 -4.1872 1.8997 H 0 0 0 0 0 0 0.5733 1.9924 0.3487 H 0 0 0 0 0 0 -3.7272 1.9264 -2.9023 H 0 0 0 0 0 0 -1.5796 5.1834 -2.0473 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 M END > ZINC02955430 > -44.3402 > 4.67124e-05 > 1 > ZINC02955430-578 $$$$ ZINC02981440 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.8522 -0.4475 0.4114 C 0 0 0 0 0 0 -0.6888 -0.9398 -0.2342 O 0 0 0 0 0 0 0.3694 -0.0765 -0.4337 C 0 0 0 0 0 0 0.3622 1.2860 -0.0464 C 0 0 0 0 0 0 1.4802 2.1134 -0.2797 C 0 0 0 0 0 0 2.6144 1.5766 -0.9262 C 0 0 0 0 0 0 2.6499 0.2152 -1.3093 C 0 0 0 0 0 0 1.5232 -0.5918 -1.0622 C 0 0 0 0 0 0 1.5820 -1.8964 -1.4511 O 0 0 0 0 0 0 3.7248 -0.3937 -1.9258 O 0 0 0 0 0 0 4.9403 0.3362 -2.0104 C 0 0 0 0 0 0 1.4040 3.5293 0.1253 C 0 0 0 0 0 0 2.2816 4.3005 0.8192 C 0 0 0 0 0 0 3.5266 3.8100 1.4506 C 0 0 0 0 0 0 3.9259 2.6478 1.4425 O 0 0 0 0 0 0 4.2768 4.7216 2.0898 N 0 0 0 0 0 0 4.0046 6.0236 2.2374 C 0 0 0 0 0 0 4.7589 6.7743 2.8424 O 0 0 0 0 0 0 2.8640 6.4621 1.6921 N 0 0 0 0 0 0 1.9722 5.7304 1.0069 C 0 0 0 0 0 0 0.9640 6.2866 0.5714 O 0 0 0 0 0 0 -2.3150 0.3577 -0.1606 H 0 0 0 0 0 0 -2.5822 -1.2524 0.4963 H 0 0 0 0 0 0 -1.6302 -0.0964 1.4199 H 0 0 0 0 0 0 -0.4998 1.7183 0.4372 H 0 0 0 0 0 0 3.4547 2.2247 -1.1174 H 0 0 0 0 0 0 2.4315 -2.0497 -1.8385 H 0 0 0 0 0 0 4.8394 1.2010 -2.6673 H 0 0 0 0 0 0 5.2782 0.6667 -1.0268 H 0 0 0 0 0 0 5.7172 -0.3045 -2.4274 H 0 0 0 0 0 0 0.5236 4.0205 -0.2668 H 0 0 0 0 0 0 5.1277 4.3864 2.5135 H 0 0 0 0 0 0 2.6524 7.4406 1.8091 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 M END > ZINC02981440 > -43.8968 > 8.61692e-05 > 1 > ZINC02981440-579 $$$$ ZINC03001464 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -4.8463 0.9724 -0.3665 C 0 0 0 0 0 0 -3.6573 1.9201 -0.1532 C 0 0 0 0 0 0 -2.2692 1.2655 -0.4100 C 0 0 1 0 0 0 -2.2684 0.3569 0.1962 H 0 0 0 0 0 0 -2.1029 0.7608 -1.8830 C 0 0 0 0 0 0 -0.8864 -0.1659 -2.0279 C 0 0 0 0 0 0 -0.9191 -1.3067 -1.5746 O 0 0 0 0 0 0 0.2551 0.4043 -2.4814 O 0 0 0 0 0 0 0.1426 1.3942 -3.4679 C 0 0 0 0 0 0 -0.8581 2.3501 -3.2508 O 0 0 0 0 0 0 -2.0801 1.8857 -2.9265 C 0 0 0 0 0 0 -3.1223 2.4016 -3.3208 O 0 0 0 0 0 0 -0.1023 0.7044 -4.8367 C 0 0 0 0 0 0 1.4776 2.1519 -3.4877 C 0 0 0 0 0 0 -1.0700 2.1440 0.0988 C 0 0 1 0 0 0 -0.2109 1.9657 -0.5420 H 0 0 0 0 0 0 -1.2751 3.5985 -0.0521 C 0 0 0 0 0 0 -1.4290 4.7378 -0.1839 N 0 0 0 0 0 0 -0.6019 1.8110 1.5175 C 0 0 0 0 0 0 -1.5570 1.8107 2.8727 S 0 0 0 0 0 0 0.6886 1.4458 1.6396 N 0 0 0 0 0 0 -5.7765 1.4552 -0.0648 H 0 0 0 0 0 0 -4.9608 0.6889 -1.4126 H 0 0 0 0 0 0 -4.7436 0.0626 0.2260 H 0 0 0 0 0 0 -3.7118 2.2828 0.8728 H 0 0 0 0 0 0 -3.7934 2.8078 -0.7728 H 0 0 0 0 0 0 -2.9599 0.1371 -2.1337 H 0 0 0 0 0 0 -0.1392 1.4537 -5.6287 H 0 0 0 0 0 0 0.7123 0.0126 -5.0555 H 0 0 0 0 0 0 -1.0377 0.1441 -4.8526 H 0 0 0 0 0 0 1.6481 2.6399 -2.5275 H 0 0 0 0 0 0 2.3008 1.4638 -3.6837 H 0 0 0 0 0 0 1.4654 2.9148 -4.2675 H 0 0 0 0 0 0 1.0147 1.2052 2.5655 H 0 0 0 0 0 0 1.3033 1.4013 0.8424 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 15 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 3 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03001464 > 3_S_15_5_2_4 > 15_S_19_17_3_16 > 14.5387 > 5.52632e-05 > 1 > 3_S_15_5_2_4 > 15_S_19_17_3_16 > 3_S_15_5_2_4 > 15_S_19_17_3_16 > ZINC03001464-580 $$$$ ZINC03001465 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 3.0252 0.9142 -0.5962 C 0 0 0 0 0 0 2.5114 -0.0734 0.4606 C 0 0 0 0 0 0 0.9791 -0.3462 0.4661 C 0 0 1 0 0 0 0.8793 -1.0876 1.2582 H 0 0 0 0 0 0 0.1506 0.9029 0.9623 C 0 0 0 0 0 0 -1.0669 0.5559 1.8466 C 0 0 0 0 0 0 -1.2016 -0.5637 2.3352 O 0 0 0 0 0 0 -1.9494 1.5576 2.0942 O 0 0 0 0 0 0 -1.7010 2.8300 1.5584 C 0 0 0 0 0 0 -1.2070 2.8418 0.2453 O 0 0 0 0 0 0 -0.2990 1.9037 -0.1236 C 0 0 0 0 0 0 0.1612 1.8634 -1.2635 O 0 0 0 0 0 0 -0.7396 3.6151 2.4882 C 0 0 0 0 0 0 -3.0581 3.5476 1.5123 C 0 0 0 0 0 0 0.4592 -1.0617 -0.8345 C 0 0 2 0 0 0 0.7002 -0.4310 -1.6870 H 0 0 0 0 0 0 -1.0104 -1.1856 -0.9035 C 0 0 0 0 0 0 -2.1645 -1.2642 -0.9632 N 0 0 0 0 0 0 1.0918 -2.4254 -1.1157 C 0 0 0 0 0 0 1.1892 -3.6810 -0.0346 S 0 0 0 0 0 0 1.6403 -2.5764 -2.3363 N 0 0 0 0 0 0 4.1140 0.9695 -0.5678 H 0 0 0 0 0 0 2.7435 0.6167 -1.6059 H 0 0 0 0 0 0 2.6532 1.9236 -0.4228 H 0 0 0 0 0 0 2.8149 0.2832 1.4461 H 0 0 0 0 0 0 3.0480 -1.0149 0.3356 H 0 0 0 0 0 0 0.8259 1.4448 1.6184 H 0 0 0 0 0 0 -0.6150 4.6321 2.1141 H 0 0 0 0 0 0 -1.1636 3.6712 3.4917 H 0 0 0 0 0 0 0.2454 3.1632 2.5655 H 0 0 0 0 0 0 -3.7448 3.0045 0.8613 H 0 0 0 0 0 0 -3.4938 3.5993 2.5108 H 0 0 0 0 0 0 -2.9394 4.5606 1.1259 H 0 0 0 0 0 0 1.6065 -1.8322 -3.0160 H 0 0 0 0 0 0 2.0664 -3.4670 -2.5492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 15 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 3 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03001465 > 3_S_15_5_2_4 > 15_R_19_17_3_16 > 9.24502 > 6.1727e-05 > 1 > 3_S_15_5_2_4 > 15_R_19_17_3_16 > 3_S_15_5_2_4 > 15_R_19_17_3_16 > ZINC03001465-581 $$$$ ZINC03001466 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 0.0680 1.0384 -1.1818 C 0 0 0 0 0 0 0.4599 0.8365 0.2904 C 0 0 0 0 0 0 -0.5357 1.4481 1.3240 C 0 0 2 0 0 0 -0.6341 2.4996 1.0476 H 0 0 0 0 0 0 0.0592 1.4413 2.7838 C 0 0 0 0 0 0 -0.8794 2.0443 3.8313 C 0 0 0 0 0 0 -1.6512 1.3241 4.4630 O 0 0 0 0 0 0 -0.9267 3.3914 3.8530 O 0 0 0 0 0 0 0.2949 4.0814 3.7679 C 0 0 0 0 0 0 1.2713 3.5419 2.9126 O 0 0 0 0 0 0 1.3876 2.1982 2.8894 C 0 0 0 0 0 0 2.4629 1.6094 2.8047 O 0 0 0 0 0 0 0.8974 4.1532 5.1924 C 0 0 0 0 0 0 -0.0233 5.4916 3.2522 C 0 0 0 0 0 0 -1.9792 0.8445 1.1567 C 0 0 2 0 0 0 -2.2187 0.8902 0.0960 H 0 0 0 0 0 0 -3.0721 1.6817 1.6881 C 0 0 0 0 0 0 -3.9228 2.3496 2.1006 N 0 0 0 0 0 0 -2.1318 -0.6244 1.5576 C 0 0 0 0 0 0 -2.1618 -1.8576 0.4514 S 0 0 0 0 0 0 -2.2515 -0.9147 2.8659 N 0 0 0 0 0 0 0.8831 0.7268 -1.8361 H 0 0 0 0 0 0 -0.8005 0.4456 -1.4675 H 0 0 0 0 0 0 -0.1429 2.0853 -1.4020 H 0 0 0 0 0 0 0.6098 -0.2263 0.4863 H 0 0 0 0 0 0 1.4468 1.2863 0.3944 H 0 0 0 0 0 0 0.2574 0.4111 3.0808 H 0 0 0 0 0 0 1.8168 4.7401 5.1796 H 0 0 0 0 0 0 0.1913 4.6318 5.8724 H 0 0 0 0 0 0 1.1289 3.1606 5.5806 H 0 0 0 0 0 0 -0.4495 5.4357 2.2499 H 0 0 0 0 0 0 -0.7427 5.9810 3.9101 H 0 0 0 0 0 0 0.8850 6.0943 3.2136 H 0 0 0 0 0 0 -2.2513 -0.1784 3.5712 H 0 0 0 0 0 0 -2.3763 -1.8815 3.1277 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 15 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 3 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03001466 > 3_R_15_5_2_4 > 15_R_19_17_3_16 > 13.6785 > 6.1218e-05 > 1 > 3_R_15_5_2_4 > 15_R_19_17_3_16 > 3_R_15_5_2_4 > 15_R_19_17_3_16 > ZINC03001466-582 $$$$ ZINC03002916 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -3.7229 0.4491 -0.3725 C 0 0 0 0 0 0 -4.5353 0.7541 -1.4920 C 0 0 0 0 0 0 -4.1862 0.1485 -2.7103 C 0 0 0 0 0 0 -3.1098 -0.7078 -2.8296 C 0 0 0 0 0 0 -2.2878 -1.0327 -1.7405 C 0 0 0 0 0 0 -2.6160 -0.4325 -0.5024 C 0 0 0 0 0 0 -1.5825 -0.7787 0.9164 S 0 0 0 0 0 0 -1.4103 -2.2337 1.0154 O 0 0 0 0 0 0 -2.0529 0.0160 2.0601 O 0 0 0 0 0 0 -0.0706 -0.1363 0.4454 N 0 0 2 0 0 0 0.0570 1.3088 0.3028 C 0 0 0 0 0 0 1.0328 1.5813 -0.8436 C 0 0 0 0 0 0 0.5784 0.8669 -1.9818 O 0 0 0 0 0 0 -3.0695 -1.1062 -4.1684 N 0 0 0 0 0 0 -2.3910 -1.7353 -4.5663 H 0 0 0 0 0 0 -4.0703 -0.5223 -4.8461 C 0 0 0 0 0 0 -4.3081 -0.6546 -6.0383 O 0 0 0 0 0 0 -4.7590 0.2383 -3.9805 N 0 0 0 0 0 0 -5.5670 0.7922 -4.2143 H 0 0 0 0 0 0 -3.9400 0.8880 0.5909 H 0 0 0 0 0 0 -5.3800 1.4224 -1.4090 H 0 0 0 0 0 0 -1.4430 -1.6994 -1.8284 H 0 0 0 0 0 0 0.2377 -0.5852 -0.4181 H 0 0 0 0 0 0 -0.9155 1.7524 0.0844 H 0 0 0 0 0 0 0.4035 1.7402 1.2429 H 0 0 0 0 0 0 1.0771 2.6495 -1.0628 H 0 0 0 0 0 0 2.0423 1.2589 -0.5815 H 0 0 0 0 0 0 1.1356 1.0849 -2.7165 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 18 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 M END > ZINC03002916 > -28.5289 > 0.000100376 > 1 > 10_S_7_11_23 > 10_S_7_11_23 > ZINC03002916-583 $$$$ ZINC03014558 3D Structure written by MMmdl. 26 29 0 0 1 0 999 V2000 -1.3531 -0.8224 0.0223 C 0 0 0 0 0 0 -0.0476 -0.0475 0.0036 C 0 0 0 0 0 0 -0.0602 1.3638 0.0315 C 0 0 0 0 0 0 1.1539 2.0835 0.0141 C 0 0 0 0 0 0 2.4073 1.4085 -0.0316 C 0 0 0 0 0 0 2.4014 -0.0034 -0.0591 C 0 0 0 0 0 0 1.1948 -0.7181 -0.0418 C 0 0 0 0 0 0 1.2992 -2.0509 -0.0706 N 0 0 0 0 0 0 2.9606 -2.3222 -0.1190 S 0 0 0 0 0 0 3.5200 -0.7363 -0.1024 N 0 0 0 0 0 0 3.6249 2.1300 -0.0491 N 0 0 0 0 0 0 3.6143 3.4139 -0.0237 C 0 0 0 0 0 0 4.8644 4.2702 -0.0393 C 0 0 0 0 0 0 6.0018 3.7978 -0.0781 O 0 0 0 0 0 0 4.6480 5.5994 -0.0077 N 0 0 0 0 0 0 5.4678 6.1821 -0.0176 H 0 0 0 0 0 0 3.4639 6.2488 0.0357 C 0 0 0 0 0 0 3.4727 7.4726 0.0594 O 0 0 0 0 0 0 2.2744 5.5057 0.0520 N 0 0 0 0 0 0 2.3220 4.2092 0.0254 C 0 0 0 0 0 0 1.1713 3.4303 0.0400 N 0 0 0 0 0 0 0.2688 3.8753 0.0721 H 0 0 0 0 0 0 -1.4381 -1.4407 -0.8719 H 0 0 0 0 0 0 -1.3923 -1.4753 0.8948 H 0 0 0 0 0 0 -2.2161 -0.1574 0.0577 H 0 0 0 0 0 0 -1.0046 1.8867 0.0662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 M END > ZINC03014558 > -2.83206 > 0.000112965 > 1 > ZINC03014558-584 $$$$ ZINC03016617 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -6.7188 -0.0380 1.4523 C 0 0 0 0 0 0 -6.1458 -0.0440 0.0300 C 0 0 0 0 0 0 -4.6606 0.0943 0.0112 C 0 0 0 0 0 0 -3.8400 -0.9577 0.1005 N 0 0 0 0 0 0 -2.5031 -0.5863 0.0920 N 0 0 0 0 0 0 -2.3523 0.7405 0.0108 C 0 0 0 0 0 0 -3.8502 1.6551 -0.0526 S 0 0 0 0 0 0 -1.1003 1.4024 0.0002 N 0 0 0 0 0 0 0.1382 0.8798 -0.0524 C 0 0 0 0 0 0 0.3740 -0.3240 -0.1436 O 0 0 0 0 0 0 1.2147 1.8677 -0.0141 C 0 0 0 0 0 0 1.0291 3.2128 0.1127 C 0 0 0 0 0 0 2.1829 4.1082 0.1395 C 0 0 0 0 0 0 2.1240 5.3295 0.2474 O 0 0 0 0 0 0 3.4218 3.4792 0.0298 N 0 0 0 0 0 0 4.2432 4.0637 0.0450 H 0 0 0 0 0 0 3.6188 2.1122 -0.0971 C 0 0 0 0 0 0 4.7374 1.6249 -0.1880 O 0 0 0 0 0 0 2.4776 1.3274 -0.1156 N 0 0 0 0 0 0 2.5601 0.3190 -0.2021 H 0 0 0 0 0 0 -7.8033 -0.1463 1.4370 H 0 0 0 0 0 0 -6.3096 -0.8611 2.0396 H 0 0 0 0 0 0 -6.4816 0.8918 1.9698 H 0 0 0 0 0 0 -6.5803 0.7678 -0.5536 H 0 0 0 0 0 0 -6.4155 -0.9718 -0.4763 H 0 0 0 0 0 0 -1.1572 2.4040 0.0302 H 0 0 0 0 0 0 0.0572 3.6739 0.1988 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 M END > ZINC03016617 > -76.7313 > 0.000231115 > 1 > ZINC03016617-585 $$$$ ZINC03025778 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.0091 1.0007 0.0872 C 0 0 0 0 0 0 -0.7056 1.4966 1.3600 C 0 0 0 0 0 0 0.0361 1.1246 2.5996 C 0 0 0 0 0 0 1.0105 1.8857 3.1099 N 0 0 0 0 0 0 1.5749 1.3233 4.2461 N 0 0 0 0 0 0 1.0224 0.1442 4.5503 C 0 0 0 0 0 0 -0.2501 -0.3822 3.4620 S 0 0 0 0 0 0 1.3866 -0.6509 5.6306 N 0 0 0 0 0 0 2.3774 -0.3545 6.5666 C 0 0 0 0 0 0 2.7665 -1.0992 7.6322 C 0 0 0 0 0 0 2.1618 -2.4039 7.9720 C 0 0 0 0 0 0 1.2545 -2.9421 7.3315 O 0 0 0 0 0 0 2.6473 -3.0303 9.0558 N 0 0 0 0 0 0 3.6244 -2.5918 9.8602 C 0 0 0 0 0 0 3.9972 -3.2414 10.8289 O 0 0 0 0 0 0 4.1727 -1.4093 9.5527 N 0 0 0 0 0 0 3.8428 -0.6176 8.5195 C 0 0 0 0 0 0 4.4453 0.4456 8.3732 O 0 0 0 0 0 0 0.0843 -0.0856 0.0863 H 0 0 0 0 0 0 0.9934 1.4222 0.0028 H 0 0 0 0 0 0 -0.5686 1.2900 -0.8024 H 0 0 0 0 0 0 -0.8104 2.5819 1.3290 H 0 0 0 0 0 0 -1.7142 1.0872 1.4199 H 0 0 0 0 0 0 0.8806 -1.5244 5.7377 H 0 0 0 0 0 0 2.8640 0.5942 6.3751 H 0 0 0 0 0 0 2.2355 -3.9200 9.2880 H 0 0 0 0 0 0 4.9081 -1.0774 10.1565 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 M END > ZINC03025778 > -32.9932 > 7.05114e-05 > 1 > ZINC03025778-586 $$$$ ZINC03032847 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 2.3352 2.4284 -0.2151 C 0 0 0 0 0 0 1.0400 1.7323 -0.4479 C 0 0 0 0 0 0 -0.0014 1.3987 0.3701 C 0 0 0 0 0 0 -0.9091 0.7492 -0.5123 C 0 0 0 0 0 0 -0.4606 0.6935 -1.7510 N 0 0 0 0 0 0 0.7897 1.3219 -1.7197 O 0 0 0 0 0 0 -2.1636 0.2008 -0.1780 N 0 0 0 0 0 0 -2.7870 0.1581 1.0098 C 0 0 0 0 0 0 -2.3302 0.6200 2.0538 O 0 0 0 0 0 0 -4.1580 -0.5156 1.0436 C 0 0 0 0 0 0 -4.7359 -1.1630 -0.5577 S 0 0 0 0 0 0 -6.3086 -1.8676 -0.2157 C 0 0 0 0 0 0 -7.0293 -2.4497 -1.2115 N 0 0 0 0 0 0 -8.0803 -2.8112 -0.4958 C 0 0 0 0 0 0 -7.9960 -2.4785 0.7969 N 0 0 0 0 0 0 -8.6708 -2.6496 1.5275 H 0 0 0 0 0 0 -6.8181 -1.8450 1.0109 N 0 0 0 0 0 0 -9.1803 -3.4708 -0.9983 N 0 0 0 0 0 0 2.4017 3.3295 -0.8246 H 0 0 0 0 0 0 2.4416 2.7164 0.8305 H 0 0 0 0 0 0 3.1716 1.7803 -0.4763 H 0 0 0 0 0 0 -0.0994 1.5881 1.4286 H 0 0 0 0 0 0 -2.6663 -0.2215 -0.9450 H 0 0 0 0 0 0 -4.1241 -1.3346 1.7626 H 0 0 0 0 0 0 -4.8882 0.2029 1.4168 H 0 0 0 0 0 0 -9.9765 -3.7416 -0.4428 H 0 0 0 0 0 0 -9.2066 -3.7048 -1.9807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 M END > ZINC03032847 > -60.564 > 0.000193144 > 1 > ZINC03032847-587 $$$$ ZINC03045726 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -2.9713 -0.2429 5.0470 C 0 0 0 0 0 0 -2.8359 1.1371 4.3833 C 0 0 0 0 0 0 -4.1019 1.9880 4.5571 C 0 0 0 0 0 0 -1.3999 2.0527 5.0815 S 0 0 0 0 0 0 -1.5069 1.9850 6.5468 O 0 0 0 0 0 0 -1.3035 3.3568 4.4120 O 0 0 0 0 0 0 0.0151 1.0882 4.6187 C 0 0 0 0 0 0 0.7465 0.4169 5.6431 C 0 0 0 0 0 0 1.8138 -0.2908 5.1546 C 0 0 0 0 0 0 1.9130 -0.1650 3.4110 S 0 0 0 0 0 0 0.5037 0.8651 3.3543 C 0 0 0 0 0 0 -0.1227 1.4382 1.8048 S 0 0 0 0 0 0 1.1081 1.0377 0.5338 C 0 0 0 0 0 0 2.7934 -1.1352 5.8638 C 0 0 0 0 0 0 2.5206 -1.5996 6.9690 O 0 0 0 0 0 0 3.9860 -1.3231 5.2811 N 0 0 0 0 0 0 4.9598 -2.1005 5.9036 N 0 0 0 0 0 0 -3.8126 -0.7993 4.6338 H 0 0 0 0 0 0 -2.0748 -0.8453 4.8994 H 0 0 0 0 0 0 -3.1300 -0.1485 6.1223 H 0 0 0 0 0 0 -2.6310 1.0234 3.3192 H 0 0 0 0 0 0 -3.9893 2.9559 4.0664 H 0 0 0 0 0 0 -4.9764 1.4985 4.1289 H 0 0 0 0 0 0 -4.3027 2.1801 5.6120 H 0 0 0 0 0 0 0.4761 0.4752 6.6882 H 0 0 0 0 0 0 1.2474 -0.0405 0.4553 H 0 0 0 0 0 0 2.0663 1.5021 0.7679 H 0 0 0 0 0 0 0.7763 1.4102 -0.4356 H 0 0 0 0 0 0 4.1940 -0.9162 4.3808 H 0 0 0 0 0 0 5.5392 -1.4997 6.4874 H 0 0 0 0 0 0 4.4800 -2.7446 6.5342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC03045726 > -6.30077 > 5.20721e-05 > 1 > ZINC03045726-588 $$$$ ZINC03049105 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -1.4985 -0.5432 -0.3897 C 0 0 0 0 0 0 -0.1575 0.0894 -0.2237 C 0 0 0 0 0 0 1.1161 -0.3881 -0.1052 C 0 0 0 0 0 0 1.9505 0.7653 -0.0198 C 0 0 0 0 0 0 1.2088 1.8628 0.0090 N 0 0 0 0 0 0 -0.1231 1.4468 -0.1400 O 0 0 0 0 0 0 3.4237 0.7588 0.0660 C 0 0 0 0 0 0 4.2007 0.0106 -0.7401 C 0 0 0 0 0 0 3.9111 1.5699 1.0771 N 0 0 0 0 0 0 5.3043 1.7210 1.2190 O 0 0 0 0 0 0 1.5028 -1.8372 -0.1124 C 0 0 0 0 0 0 0.8600 -2.6256 -0.8018 O 0 0 0 0 0 0 2.4949 -2.1717 0.7304 N 0 0 0 0 0 0 3.1128 -3.4270 0.9380 C 0 0 0 0 0 0 2.7623 -4.5635 0.3289 N 0 0 0 0 0 0 3.5507 -5.6449 0.7263 C 0 0 0 0 0 0 4.5097 -5.3083 1.6488 C 0 0 0 0 0 0 4.4571 -3.6134 2.0542 S 0 0 0 0 0 0 -2.2908 0.2052 -0.3769 H 0 0 0 0 0 0 -1.5537 -1.0795 -1.3371 H 0 0 0 0 0 0 -1.6908 -1.2564 0.4114 H 0 0 0 0 0 0 5.2767 -0.0005 -0.6482 H 0 0 0 0 0 0 3.7687 -0.6079 -1.5141 H 0 0 0 0 0 0 3.3457 2.2949 1.5122 H 0 0 0 0 0 0 5.5778 2.3310 0.5462 H 0 0 0 0 0 0 2.9015 -1.4152 1.2560 H 0 0 0 0 0 0 3.3581 -6.6190 0.2995 H 0 0 0 0 0 0 5.2407 -5.9537 2.1114 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 M END > ZINC03049105 > -5.56602 > 0.000176929 > 1 > ZINC03049105-589 $$$$ ZINC03061448 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -3.1677 3.0347 4.7461 C 0 0 0 0 0 0 -2.4541 2.5204 3.5130 C 0 0 0 0 0 0 -2.8237 1.2812 2.9483 C 0 0 0 0 0 0 -2.1595 0.8015 1.8022 C 0 0 0 0 0 0 -1.1351 1.5684 1.2129 C 0 0 0 0 0 0 -0.7481 2.7955 1.7865 C 0 0 0 0 0 0 -1.4107 3.2739 2.9343 C 0 0 0 0 0 0 -0.2796 0.9651 -0.2506 S 0 0 0 0 0 0 -0.7629 -0.3897 -0.5622 O 0 0 0 0 0 0 1.1543 1.2330 -0.0749 O 0 0 0 0 0 0 -0.8176 1.9865 -1.5393 N 0 0 2 0 0 0 -0.5192 3.4235 -1.4849 C 0 0 0 0 0 0 -2.0312 1.6062 -2.2791 C 0 0 0 0 0 0 -3.3248 1.6376 -1.4676 C 0 0 0 0 0 0 -3.8698 2.7107 -1.2136 O 0 0 0 0 0 0 -3.7987 0.4621 -1.0354 N 0 0 0 0 0 0 -4.9565 0.4074 -0.2608 N 0 0 0 0 0 0 -2.6617 2.6863 5.6468 H 0 0 0 0 0 0 -3.1842 4.1250 4.7609 H 0 0 0 0 0 0 -4.1998 2.6839 4.7742 H 0 0 0 0 0 0 -3.6153 0.6928 3.3901 H 0 0 0 0 0 0 -2.4369 -0.1490 1.3714 H 0 0 0 0 0 0 0.0607 3.3584 1.3453 H 0 0 0 0 0 0 -1.1125 4.2173 3.3690 H 0 0 0 0 0 0 0.4845 3.5873 -1.0904 H 0 0 0 0 0 0 -0.5611 3.8650 -2.4807 H 0 0 0 0 0 0 -1.2365 3.9397 -0.8455 H 0 0 0 0 0 0 -2.1557 2.2612 -3.1415 H 0 0 0 0 0 0 -1.8860 0.6073 -2.6925 H 0 0 0 0 0 0 -3.2726 -0.3888 -1.1961 H 0 0 0 0 0 0 -5.0752 1.3216 0.1786 H 0 0 0 0 0 0 -5.7592 0.2660 -0.8716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 M END > ZINC03061448 > -18.2149 > 0.00010593 > 1 > 11_R_8_13_12 > 11_R_8_13_12 > ZINC03061448-590 $$$$ ZINC03067173 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 -2.9220 10.0572 0.0544 C 0 0 0 0 0 0 -1.9939 10.4840 -1.0006 C 0 0 0 0 0 0 -1.2589 10.8119 -1.8318 N 0 0 0 0 0 0 -2.7342 8.6063 0.4978 C 0 0 0 0 0 0 -3.4614 8.1465 1.3780 O 0 0 0 0 0 0 -1.7788 7.8620 -0.0825 N 0 0 0 0 0 0 -1.5903 6.5414 0.3045 N 0 0 0 0 0 0 -0.6154 5.7336 -0.2670 C 0 0 0 0 0 0 -0.3336 4.4390 0.0213 C 0 0 0 0 0 0 0.7485 3.7478 -0.7008 C 0 0 0 0 0 0 1.4410 4.2687 -1.5745 O 0 0 0 0 0 0 0.9757 2.4663 -0.3669 N 0 0 0 0 0 0 0.3202 1.7321 0.5632 C 0 0 0 0 0 0 0.7020 0.1537 0.8787 S 0 0 0 0 0 0 -0.6707 2.3845 1.2161 N 0 0 0 0 0 0 -1.0618 3.6579 1.0397 C 0 0 0 0 0 0 -1.9880 4.0954 1.7236 O 0 0 0 0 0 0 -3.9392 10.1928 -0.3116 H 0 0 0 0 0 0 -2.7886 10.7156 0.9121 H 0 0 0 0 0 0 -1.1631 8.2069 -0.8088 H 0 0 0 0 0 0 -2.2150 6.1993 1.0382 H 0 0 0 0 0 0 -0.0402 6.2468 -1.0270 H 0 0 0 0 0 0 1.7192 2.0027 -0.8679 H 0 0 0 0 0 0 -1.1748 1.8587 1.9148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 3 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 M END > ZINC03067173 > -21.5805 > 5.77747e-05 > 1 > ZINC03067173-591 $$$$ ZINC03070572 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 3.1097 -1.2349 1.1001 C 0 0 0 0 0 0 2.0983 -0.1499 0.7928 C 0 0 0 0 0 0 0.7178 -0.4396 0.8424 C 0 0 0 0 0 0 -0.2265 0.5668 0.5574 C 0 0 0 0 0 0 0.2157 1.8619 0.2242 C 0 0 0 0 0 0 1.5919 2.1560 0.1666 C 0 0 0 0 0 0 2.5344 1.1478 0.4503 C 0 0 0 0 0 0 -0.9789 3.1655 -0.0849 S 0 0 0 0 0 0 -0.3182 4.4672 0.0990 O 0 0 0 0 0 0 -1.6905 2.8424 -1.3275 O 0 0 0 0 0 0 -2.1260 3.0133 1.1860 N 0 0 2 0 0 0 -1.8616 3.6197 2.4931 C 0 0 1 0 0 0 -1.6980 4.6873 2.3356 H 0 0 0 0 0 0 -3.1105 3.4714 3.3789 C 0 0 0 0 0 0 -0.6184 3.0479 3.1830 C 0 0 0 0 0 0 -0.6866 1.9798 3.7894 O 0 0 0 0 0 0 0.5261 3.7261 3.0357 N 0 0 0 0 0 0 1.7128 3.2408 3.5841 N 0 0 0 0 0 0 3.3254 -1.8141 0.2020 H 0 0 0 0 0 0 4.0442 -0.8085 1.4662 H 0 0 0 0 0 0 2.7300 -1.9142 1.8641 H 0 0 0 0 0 0 0.3781 -1.4324 1.1014 H 0 0 0 0 0 0 -1.2828 0.3495 0.5951 H 0 0 0 0 0 0 1.9158 3.1542 -0.0904 H 0 0 0 0 0 0 3.5901 1.3756 0.4041 H 0 0 0 0 0 0 -2.5057 2.0711 1.2350 H 0 0 0 0 0 0 -2.9511 3.9210 4.3599 H 0 0 0 0 0 0 -3.9720 3.9659 2.9294 H 0 0 0 0 0 0 -3.3709 2.4241 3.5386 H 0 0 0 0 0 0 0.5531 4.5631 2.4649 H 0 0 0 0 0 0 1.4693 2.6837 4.4041 H 0 0 0 0 0 0 2.1471 2.6039 2.9178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC03070572 > 12_S_11_15_14_13 > -28.7964 > 0.000108777 > 1 > 11_S_8_12_26 > 12_S_11_15_14_13 > 11_S_8_12_26 > 12_S_11_15_14_13 > ZINC03070572-592 $$$$ ZINC03074072 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -2.6473 3.9243 4.8868 C 0 0 0 0 0 0 -2.1934 3.1692 3.6545 C 0 0 0 0 0 0 -3.1352 2.4812 2.8594 C 0 0 0 0 0 0 -2.7117 1.7765 1.7147 C 0 0 0 0 0 0 -1.3461 1.7619 1.3704 C 0 0 0 0 0 0 -0.4006 2.4400 2.1630 C 0 0 0 0 0 0 -0.8258 3.1461 3.3058 C 0 0 0 0 0 0 -0.8127 0.8711 -0.0910 S 0 0 0 0 0 0 -1.7670 -0.2206 -0.3358 O 0 0 0 0 0 0 0.6292 0.5958 -0.0111 O 0 0 0 0 0 0 -1.0758 1.9996 -1.3453 N 0 0 0 0 0 0 -0.4752 3.2494 -1.4590 C 0 0 0 0 0 0 0.3857 3.6575 -0.6847 O 0 0 0 0 0 0 -0.9884 4.1206 -2.5971 C 0 0 0 0 0 0 -2.7876 3.9945 -2.8535 S 0 0 0 0 0 0 -2.9088 5.1322 -4.2361 C 0 0 0 0 0 0 -1.9362 5.6984 -4.7158 O 0 0 0 0 0 0 -4.1960 5.2763 -4.6737 N 0 0 0 0 0 0 -2.6033 3.2762 5.7625 H 0 0 0 0 0 0 -2.0106 4.7907 5.0689 H 0 0 0 0 0 0 -3.6720 4.2794 4.7733 H 0 0 0 0 0 0 -4.1827 2.4877 3.1255 H 0 0 0 0 0 0 -3.4237 1.2418 1.1032 H 0 0 0 0 0 0 0.6429 2.4217 1.8807 H 0 0 0 0 0 0 -0.0971 3.6681 3.9097 H 0 0 0 0 0 0 -1.9082 1.7728 -1.8808 H 0 0 0 0 0 0 -0.7274 5.1592 -2.3894 H 0 0 0 0 0 0 -0.4659 3.8362 -3.5109 H 0 0 0 0 0 0 -4.9256 4.7646 -4.2050 H 0 0 0 0 0 0 -4.3491 5.9008 -5.4501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03074072 > -83.5929 > 8.66163e-05 > 1 > ZINC03074072-593 $$$$ ZINC03075908 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -2.2727 -4.1733 -0.3699 C 0 0 0 0 0 0 -2.4288 -2.7255 0.0415 C 0 0 0 0 0 0 -3.6415 -2.1671 0.1967 C 0 0 0 0 0 0 -1.2330 -2.0562 0.2355 N 0 0 0 0 0 0 -1.1689 -0.6931 0.5791 N 0 0 0 0 0 0 0.0295 -0.0404 0.4231 C 0 0 0 0 0 0 -0.0575 1.2764 0.2379 N 0 0 0 0 0 0 1.1227 1.9179 0.0744 C 0 0 0 0 0 0 2.3365 1.1980 0.1001 C 0 0 0 0 0 0 3.6228 1.9615 -0.0888 C 0 0 0 0 0 0 4.7257 1.4162 -0.0824 O 0 0 0 0 0 0 3.4922 3.2877 -0.2676 N 0 0 0 0 0 0 4.3463 3.8055 -0.3942 H 0 0 0 0 0 0 2.3460 3.9956 -0.2957 C 0 0 0 0 0 0 2.3492 5.2076 -0.4670 O 0 0 0 0 0 0 1.1972 3.3145 -0.1281 N 0 0 0 0 0 0 0.3340 3.8366 -0.1472 H 0 0 0 0 0 0 2.3334 -0.1454 0.2898 N 0 0 0 0 0 0 1.1557 -0.7736 0.4540 N 0 0 0 0 0 0 -2.7496 -4.8260 0.3621 H 0 0 0 0 0 0 -2.7462 -4.3440 -1.3373 H 0 0 0 0 0 0 -1.2259 -4.4687 -0.4511 H 0 0 0 0 0 0 -4.5377 -2.7463 0.0272 H 0 0 0 0 0 0 -3.7746 -1.1389 0.4948 H 0 0 0 0 0 0 -0.3370 -2.5248 0.1210 H 0 0 0 0 0 0 -1.9771 -0.1185 0.4081 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 19 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 18 2 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 M END > ZINC03075908 > -34.8294 > 5.42564e-05 > 1 > ZINC03075908-594 $$$$ ZINC03076764 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -6.7061 0.8372 4.8790 C 0 0 0 0 0 0 -5.9744 -0.8245 4.7761 S 0 0 0 0 0 0 -7.0521 -1.8196 4.7713 O 0 0 0 0 0 0 -4.8409 -0.9210 5.7031 O 0 0 0 0 0 0 -5.3188 -0.8735 3.1843 N 0 0 0 0 0 0 -4.2263 -0.2784 2.6656 C 0 0 0 0 0 0 -3.8670 -0.5791 1.3356 C 0 0 0 0 0 0 -2.7397 0.0219 0.7445 C 0 0 0 0 0 0 -1.9472 0.9319 1.4778 C 0 0 0 0 0 0 -2.3054 1.2360 2.8092 C 0 0 0 0 0 0 -3.4351 0.6356 3.3971 C 0 0 0 0 0 0 -1.3674 2.3566 3.7343 Cl 0 0 0 0 0 0 -0.8657 1.5345 0.9485 N 0 0 0 0 0 0 0.1234 1.0647 -0.3730 S 0 0 0 0 0 0 0.0411 -0.3975 -0.4687 O 0 0 0 0 0 0 1.4008 1.7527 -0.1588 O 0 0 0 0 0 0 -0.7183 1.8125 -1.8000 C 0 0 0 0 0 0 -7.4589 0.9439 4.1016 H 0 0 0 0 0 0 -7.1736 0.9379 5.8569 H 0 0 0 0 0 0 -5.9294 1.5887 4.7674 H 0 0 0 0 0 0 -5.7109 -1.6279 2.6418 H 0 0 0 0 0 0 -4.4501 -1.2768 0.7518 H 0 0 0 0 0 0 -2.4900 -0.2372 -0.2731 H 0 0 0 0 0 0 -3.6684 0.8839 4.4207 H 0 0 0 0 0 0 -0.3584 2.0975 1.6180 H 0 0 0 0 0 0 -1.7184 1.3985 -1.8919 H 0 0 0 0 0 0 -0.7598 2.8906 -1.6623 H 0 0 0 0 0 0 -0.1394 1.5796 -2.6917 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC03076764 > -112.757 > 0.000169923 > 1 > ZINC03076764-595 $$$$ ZINC03092791 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 -3.7266 1.0717 3.0824 C 0 0 0 0 0 0 -4.4557 2.3047 3.0360 C 0 0 0 0 0 0 -3.7393 3.1163 2.1292 C 0 0 0 0 0 0 -4.0243 4.3986 1.7664 N 0 0 0 0 0 0 -5.1409 4.7982 2.3742 C 0 0 0 0 0 0 -5.9140 4.1521 3.2447 N 0 0 0 0 0 0 -5.6026 2.8938 3.6035 C 0 0 0 0 0 0 -6.5922 2.0481 4.7455 S 0 5 0 0 0 0 -2.6610 2.3448 1.7405 N 0 0 0 0 0 0 -2.6558 1.1043 2.3187 N 0 0 0 0 0 0 -1.5782 2.7888 0.8013 C 0 0 2 0 0 0 -1.4437 3.8433 1.0464 H 0 0 0 0 0 0 -1.9398 2.5448 -0.6869 C 0 0 1 0 0 0 -1.9016 3.4869 -1.2345 H 0 0 0 0 0 0 -0.8374 1.5862 -1.1449 C 0 0 1 0 0 0 -0.0178 2.1496 -1.5955 H 0 0 0 0 0 0 -0.3553 0.9959 0.1756 C 0 0 2 0 0 0 -1.0120 0.1980 0.5321 H 0 0 0 0 0 0 -0.4033 2.0606 1.0543 O 0 0 0 0 0 0 0.9466 0.4818 0.0458 O 0 0 0 0 0 0 -1.3206 0.5834 -2.0289 O 0 0 0 0 0 0 -3.1744 1.9006 -0.9348 O 0 0 0 0 0 0 -3.9589 0.1906 3.6619 H 0 0 0 0 0 0 -5.4568 5.8040 2.1410 H 0 0 0 0 0 0 1.2125 0.2158 0.9139 H 0 0 0 0 0 0 -0.6306 -0.0634 -2.0871 H 0 0 0 0 0 0 -2.9174 1.1511 -1.4695 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 22 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 25 1 0 0 0 21 26 1 0 0 0 22 27 1 0 0 0 M CHG 1 8 -1 M END > ZINC03092791 > 11_S_19_9_13_12 > 13_R_22_11_15_14 > 15_S_21_17_13_16 > 17_S_19_20_15_18 > -36.0505 > 0.00016304 > 1 > 11_S_19_9_13_12 > 13_R_22_11_15_14 > 15_S_21_17_13_16 > 17_S_19_20_15_18 > 11_S_19_9_13_12 > 13_R_22_11_15_14 > 15_S_21_17_13_16 > 17_S_19_20_15_18 > ZINC03092791-596 $$$$ ZINC03095357 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.2192 1.9396 -0.5797 C 0 0 0 0 0 0 5.5044 1.4751 -0.5632 C 0 0 0 0 0 0 5.4667 0.1134 -0.2701 N 0 0 0 0 0 0 4.2370 -0.2639 -0.1242 N 0 0 0 0 0 0 3.4493 0.8247 -0.2997 N 0 0 0 0 0 0 2.0355 0.7622 -0.1944 C 0 0 0 0 0 0 1.2699 -0.3963 0.1672 C 0 0 0 0 0 0 -0.0053 -0.1125 0.1684 N 0 0 0 0 0 0 -0.0710 1.2418 -0.1938 O 0 0 0 0 0 0 1.2148 1.7621 -0.4133 N 0 0 0 0 0 0 1.7074 -1.6890 0.4944 N 0 0 0 0 0 0 6.8011 2.2223 -0.7707 C 0 0 0 0 0 0 7.6717 1.5748 -1.8701 C 0 0 0 0 0 0 9.0229 2.2917 -2.0525 C 0 0 0 0 0 0 9.7881 2.3876 -0.7232 C 0 0 0 0 0 0 8.9386 3.0882 0.3490 C 0 0 0 0 0 0 7.5848 2.3806 0.5479 C 0 0 0 0 0 0 6.4190 3.5073 -1.2247 O 0 0 0 0 0 0 3.8117 2.9280 -0.7353 H 0 0 0 0 0 0 1.0436 -2.4001 0.7609 H 0 0 0 0 0 0 2.6887 -1.9250 0.5350 H 0 0 0 0 0 0 7.8666 0.5355 -1.6008 H 0 0 0 0 0 0 7.1325 1.5404 -2.8171 H 0 0 0 0 0 0 8.8567 3.2940 -2.4497 H 0 0 0 0 0 0 9.6261 1.7640 -2.7917 H 0 0 0 0 0 0 10.7222 2.9313 -0.8703 H 0 0 0 0 0 0 10.0631 1.3886 -0.3816 H 0 0 0 0 0 0 8.7656 4.1253 0.0577 H 0 0 0 0 0 0 9.4817 3.1213 1.2937 H 0 0 0 0 0 0 6.9835 2.9232 1.2781 H 0 0 0 0 0 0 7.7623 1.3931 0.9761 H 0 0 0 0 0 0 5.9741 3.3856 -2.0479 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 20 1 0 0 0 11 21 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC03095357 > 3.61872 > 0.000100276 > 1 > ZINC03095357-597 $$$$ ZINC03098614 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.2495 -0.7747 -0.1073 C 0 0 0 0 0 0 -0.7958 -2.2298 -0.2010 C 0 0 0 0 0 0 0.6226 -2.5854 -0.1651 C 0 0 0 0 0 0 0.9543 -3.8684 -0.4108 C 0 0 0 0 0 0 -0.0053 -4.8885 -0.6102 N 0 0 0 0 0 0 -1.3456 -4.6258 -0.5487 C 0 0 0 0 0 0 -2.1830 -5.5235 -0.6542 O 0 0 0 0 0 0 -1.7113 -3.2169 -0.3674 C 0 0 0 0 0 0 -3.1122 -2.9497 -0.4023 C 0 0 0 0 0 0 -4.2362 -2.6655 -0.4183 N 0 0 0 0 0 0 0.4671 -6.2635 -0.8618 C 0 0 0 0 0 0 2.2279 -4.3034 -0.4390 O 0 0 0 0 0 0 1.6765 -1.6021 0.0449 C 0 0 0 0 0 0 1.8235 -0.7592 1.0925 C 0 0 0 0 0 0 1.1200 -0.6577 2.3581 C 0 0 0 0 0 0 0.2547 -1.5284 2.9048 C 0 0 0 0 0 0 1.5954 0.4630 2.9827 N 0 0 0 0 0 0 1.6829 0.4708 3.9904 H 0 0 0 0 0 0 2.6293 0.9840 2.2203 N 0 0 0 0 0 0 3.1293 1.8049 2.5277 H 0 0 0 0 0 0 2.8279 0.2945 1.0892 C 0 0 0 0 0 0 3.6818 0.5537 0.2457 O 0 0 0 0 0 0 -2.0789 -0.5701 -0.7852 H 0 0 0 0 0 0 -1.5763 -0.5392 0.9056 H 0 0 0 0 0 0 -0.4559 -0.0784 -0.3771 H 0 0 0 0 0 0 -0.3290 -6.9766 -1.0812 H 0 0 0 0 0 0 1.1360 -6.2890 -1.7229 H 0 0 0 0 0 0 0.9977 -6.6482 0.0099 H 0 0 0 0 0 0 2.2205 -5.2357 -0.5906 H 0 0 0 0 0 0 2.3596 -1.4683 -0.7831 H 0 0 0 0 0 0 -0.1713 -1.3540 3.8819 H 0 0 0 0 0 0 -0.0391 -2.4363 2.4030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 3 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 M END > ZINC03098614 > 54.8022 > 0.000113825 > 1 > ZINC03098614-598 $$$$ ZINC03098695 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -1.6007 3.3114 0.6507 C 0 0 0 0 0 0 -0.3036 2.1197 0.1982 S 0 0 0 0 0 0 0.9500 2.5108 0.8514 O 0 0 0 0 0 0 -0.3698 1.8452 -1.2418 O 0 0 0 0 0 0 -0.7920 0.6760 1.0010 N 0 0 0 0 0 0 -1.8052 -0.1764 0.7415 C 0 0 0 0 0 0 -1.9441 -1.3229 1.5553 C 0 0 0 0 0 0 -2.9844 -2.2494 1.3221 C 0 0 0 0 0 0 -3.8969 -2.0231 0.2753 C 0 0 0 0 0 0 -3.7700 -0.8815 -0.5407 C 0 0 0 0 0 0 -2.7295 0.0377 -0.3078 C 0 0 0 0 0 0 -4.8960 -0.6077 -1.8217 Cl 0 0 0 0 0 0 -4.9068 -2.9205 0.0589 O 0 0 0 0 0 0 -3.1697 -3.3538 2.0654 N 0 0 0 0 0 0 -2.0070 -4.3478 2.8401 S 0 0 0 0 0 0 -2.5518 -5.7081 2.7780 O 0 0 0 0 0 0 -0.7016 -4.0098 2.2595 O 0 0 0 0 0 0 -2.0652 -3.7632 4.5592 C 0 0 0 0 0 0 -1.6306 3.4113 1.7332 H 0 0 0 0 0 0 -1.3458 4.2702 0.2027 H 0 0 0 0 0 0 -2.5601 2.9741 0.2687 H 0 0 0 0 0 0 -0.0711 0.3294 1.6167 H 0 0 0 0 0 0 -1.2445 -1.4983 2.3592 H 0 0 0 0 0 0 -2.6519 0.8951 -0.9584 H 0 0 0 0 0 0 -5.4187 -2.6761 -0.7010 H 0 0 0 0 0 0 -3.9415 -3.8886 1.6825 H 0 0 0 0 0 0 -3.0710 -3.9064 4.9474 H 0 0 0 0 0 0 -1.3598 -4.3542 5.1404 H 0 0 0 0 0 0 -1.7859 -2.7138 4.5935 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC03098695 > -113.255 > 8.57946e-05 > 1 > ZINC03098695-599 $$$$ ZINC03124924 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -0.3146 0.3162 -0.2737 C 0 0 0 0 0 0 -0.7529 2.0498 0.0567 S 0 0 0 0 0 0 0.4717 2.8575 0.0646 O 0 0 0 0 0 0 -1.9165 2.4268 -0.7549 O 0 0 0 0 0 0 -1.2773 2.0200 1.6962 N 0 0 0 0 0 0 -2.3802 1.4894 2.2616 C 0 0 0 0 0 0 -3.3810 0.8365 1.5056 C 0 0 0 0 0 0 -4.5143 0.2914 2.1390 C 0 0 0 0 0 0 -4.6553 0.3917 3.5355 C 0 0 0 0 0 0 -3.6660 1.0375 4.2999 C 0 0 0 0 0 0 -2.5351 1.5913 3.6615 C 0 0 0 0 0 0 -3.8681 1.0985 5.6257 N 0 0 0 0 0 0 -2.7219 1.0707 6.8992 S 0 0 0 0 0 0 -3.3895 0.3882 8.0131 O 0 0 0 0 0 0 -1.4626 0.5723 6.3318 O 0 0 0 0 0 0 -2.5384 2.8316 7.3072 C 0 0 0 0 0 0 -5.7480 -0.1337 4.1680 O 0 0 0 0 0 0 0.4633 0.0082 0.4213 H 0 0 0 0 0 0 -1.1947 -0.3112 -0.1622 H 0 0 0 0 0 0 0.0582 0.2505 -1.2940 H 0 0 0 0 0 0 -0.6854 2.5695 2.2997 H 0 0 0 0 0 0 -3.3052 0.7522 0.4321 H 0 0 0 0 0 0 -5.2680 -0.1977 1.5404 H 0 0 0 0 0 0 -1.7775 2.0841 4.2517 H 0 0 0 0 0 0 -4.7178 0.5939 5.8504 H 0 0 0 0 0 0 -3.5047 3.2250 7.6140 H 0 0 0 0 0 0 -1.8284 2.9172 8.1274 H 0 0 0 0 0 0 -2.1673 3.3662 6.4371 H 0 0 0 0 0 0 -6.3555 -0.5595 3.5824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC03124924 > -122.407 > 5.91025e-05 > 1 > ZINC03124924-600 $$$$ ZINC03164842 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.2980 -1.1972 6.1125 C 0 0 0 0 0 0 1.0982 -0.2737 6.1399 C 0 0 0 0 0 0 0.5399 0.1399 7.3019 C 0 0 0 0 0 0 -0.6186 1.0295 7.2840 C 0 0 0 0 0 0 -1.1865 1.4560 8.2856 O 0 0 0 0 0 0 -1.0497 1.3727 6.0535 N 0 0 0 0 0 0 -1.8432 1.9889 6.0341 H 0 0 0 0 0 0 -0.4510 0.9262 4.8758 C 0 0 0 0 0 0 0.5773 0.1380 4.9068 N 0 0 0 0 0 0 -1.0496 1.3952 3.7203 N 0 0 0 0 0 0 -0.5485 1.0074 2.4723 N 0 0 0 0 0 0 -0.8584 1.6613 1.2891 C 0 0 0 0 0 0 -1.6872 2.7252 1.2040 C 0 0 0 0 0 0 -2.0704 3.4028 -0.1045 C 0 0 0 0 0 0 -1.2443 2.9438 -1.3254 C 0 0 0 0 0 0 -0.8517 1.4735 -1.2261 C 0 0 0 0 0 0 -1.0462 0.6809 -2.1440 O 0 0 0 0 0 0 -0.1573 1.0647 0.0726 C 0 0 0 0 0 0 2.7599 -1.2119 5.1246 H 0 0 0 0 0 0 3.0502 -0.8722 6.8318 H 0 0 0 0 0 0 1.9970 -2.2145 6.3635 H 0 0 0 0 0 0 0.9423 -0.1813 8.2512 H 0 0 0 0 0 0 -1.8962 1.9426 3.7087 H 0 0 0 0 0 0 0.1454 0.2644 2.4931 H 0 0 0 0 0 0 -2.1673 3.1284 2.0824 H 0 0 0 0 0 0 -1.9689 4.4814 0.0171 H 0 0 0 0 0 0 -3.1279 3.2076 -0.2863 H 0 0 0 0 0 0 -0.3220 3.5215 -1.3849 H 0 0 0 0 0 0 -1.7900 3.1202 -2.2526 H 0 0 0 0 0 0 -0.1374 -0.0232 0.1403 H 0 0 0 0 0 0 0.8742 1.4148 0.0393 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03164842 > -20.3862 > 8.0295e-05 > 1 > ZINC03164842-601 $$$$ ZINC03164842 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.8818 -1.5596 5.8431 C 0 0 0 0 0 0 0.8795 -0.4344 5.9769 C 0 0 0 0 0 0 0.5313 0.0958 7.2289 C 0 0 0 0 0 0 -0.4036 1.1380 7.2173 C 0 0 0 0 0 0 -0.7948 1.7130 8.3853 O 0 0 0 0 0 0 -0.9332 1.5987 6.0775 N 0 0 0 0 0 0 -0.3939 1.3152 9.1379 H 0 0 0 0 0 0 -0.5388 1.0186 4.9612 C 0 0 0 0 0 0 0.3502 0.0360 4.8376 N 0 0 0 0 0 0 -1.0907 1.5198 3.8075 N 0 0 0 0 0 0 -0.3559 1.3330 2.6267 N 0 0 0 0 0 0 -0.7529 1.8171 1.3898 C 0 0 0 0 0 0 -1.8736 2.5437 1.1890 C 0 0 0 0 0 0 -2.3482 3.0166 -0.1775 C 0 0 0 0 0 0 -1.3124 2.8307 -1.3066 C 0 0 0 0 0 0 -0.4721 1.5732 -1.1079 C 0 0 0 0 0 0 -0.3020 0.7533 -2.0073 O 0 0 0 0 0 0 0.1965 1.4324 0.2597 C 0 0 0 0 0 0 1.6431 -2.1881 4.9845 H 0 0 0 0 0 0 2.8838 -1.1543 5.7034 H 0 0 0 0 0 0 1.8823 -2.1891 6.7326 H 0 0 0 0 0 0 0.9684 -0.2867 8.1385 H 0 0 0 0 0 0 -1.5965 2.3800 3.9466 H 0 0 0 0 0 0 0.4394 0.7081 2.7416 H 0 0 0 0 0 0 -2.5326 2.7763 2.0126 H 0 0 0 0 0 0 -2.6258 4.0684 -0.1067 H 0 0 0 0 0 0 -3.2586 2.4687 -0.4227 H 0 0 0 0 0 0 -0.6276 3.6784 -1.3211 H 0 0 0 0 0 0 -1.8014 2.7998 -2.2804 H 0 0 0 0 0 0 0.5375 0.4049 0.3865 H 0 0 0 0 0 0 1.0726 2.0797 0.2862 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03164842 > -131.171 > 0.000118122 > 1 > ZINC03164842-602 $$$$ ZINC03164842 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.8818 -1.5596 5.8431 C 0 0 0 0 0 0 0.8795 -0.4344 5.9769 C 0 0 0 0 0 0 0.5313 0.0958 7.2289 C 0 0 0 0 0 0 -0.4036 1.1380 7.2173 C 0 0 0 0 0 0 -0.7948 1.7130 8.3853 O 0 0 0 0 0 0 -0.9332 1.5987 6.0775 N 0 0 0 0 0 0 -0.3939 1.3152 9.1379 H 0 0 0 0 0 0 -0.5388 1.0186 4.9612 C 0 0 0 0 0 0 0.3502 0.0360 4.8376 N 0 0 0 0 0 0 -1.0907 1.5198 3.8075 N 0 0 0 0 0 0 -0.3559 1.3330 2.6267 N 0 0 0 0 0 0 -0.7529 1.8171 1.3898 C 0 0 0 0 0 0 -1.8736 2.5437 1.1890 C 0 0 0 0 0 0 -2.3482 3.0166 -0.1775 C 0 0 0 0 0 0 -1.3124 2.8307 -1.3066 C 0 0 0 0 0 0 -0.4721 1.5732 -1.1079 C 0 0 0 0 0 0 -0.3020 0.7533 -2.0073 O 0 0 0 0 0 0 0.1965 1.4324 0.2597 C 0 0 0 0 0 0 1.6431 -2.1881 4.9845 H 0 0 0 0 0 0 2.8838 -1.1543 5.7034 H 0 0 0 0 0 0 1.8823 -2.1891 6.7326 H 0 0 0 0 0 0 0.9684 -0.2867 8.1385 H 0 0 0 0 0 0 -1.5965 2.3800 3.9466 H 0 0 0 0 0 0 0.4394 0.7081 2.7416 H 0 0 0 0 0 0 -2.5326 2.7763 2.0126 H 0 0 0 0 0 0 -2.6258 4.0684 -0.1067 H 0 0 0 0 0 0 -3.2586 2.4687 -0.4227 H 0 0 0 0 0 0 -0.6276 3.6784 -1.3211 H 0 0 0 0 0 0 -1.8014 2.7998 -2.2804 H 0 0 0 0 0 0 0.5375 0.4049 0.3865 H 0 0 0 0 0 0 1.0726 2.0797 0.2862 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03164842 > -131.171 > 0.000118122 > 1 > ZINC03164842-603 $$$$ ZINC03186056 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -3.8875 -1.2829 -0.1792 C 0 0 0 0 0 0 -2.6769 -0.5980 -0.4126 C 0 0 0 0 0 0 -2.6379 0.8173 -0.3880 C 0 0 0 0 0 0 -3.8295 1.5366 -0.1495 C 0 0 0 0 0 0 -5.0376 0.8496 0.0726 C 0 0 0 0 0 0 -5.0705 -0.5583 0.0670 C 0 0 0 0 0 0 -6.5460 1.7750 0.3651 S 0 0 0 0 0 0 -7.5442 0.8687 0.9517 O 0 0 0 0 0 0 -6.1973 3.0456 1.0170 O 0 0 0 0 0 0 -7.0857 2.1533 -1.2309 N 0 0 0 0 0 0 -6.4241 3.1923 -2.0253 C 0 0 0 0 0 0 -6.3609 2.6233 -3.4442 C 0 0 0 0 0 0 -7.5614 1.6827 -3.5073 C 0 0 0 0 0 0 -7.6422 1.1079 -2.0919 C 0 0 0 0 0 0 -1.3679 1.5665 -0.6604 C 0 0 0 0 0 0 -1.3814 2.6416 -1.2581 O 0 0 0 0 0 0 -0.2498 1.0204 -0.1644 N 0 0 0 0 0 0 0.9854 1.6407 -0.3464 N 0 0 0 0 0 0 -3.9120 -2.3634 -0.1953 H 0 0 0 0 0 0 -1.7842 -1.1701 -0.6233 H 0 0 0 0 0 0 -3.8234 2.6177 -0.1338 H 0 0 0 0 0 0 -6.0049 -1.0710 0.2462 H 0 0 0 0 0 0 -7.0286 4.0995 -1.9854 H 0 0 0 0 0 0 -5.4362 3.4342 -1.6332 H 0 0 0 0 0 0 -5.4377 2.0563 -3.5727 H 0 0 0 0 0 0 -6.3876 3.3988 -4.2104 H 0 0 0 0 0 0 -7.4588 0.9121 -4.2720 H 0 0 0 0 0 0 -8.4661 2.2527 -3.7244 H 0 0 0 0 0 0 -7.0352 0.2060 -2.0073 H 0 0 0 0 0 0 -8.6608 0.8612 -1.7888 H 0 0 0 0 0 0 -0.2915 0.1587 0.3593 H 0 0 0 0 0 0 0.9124 2.2376 -1.1717 H 0 0 0 0 0 0 1.1671 2.2559 0.4450 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC03186056 > 10.665 > 5.93252e-05 > 1 > ZINC03186056-604 $$$$ ZINC03186062 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.7034 1.2057 -2.8474 C 0 0 0 0 0 0 -2.5244 2.4786 -3.4274 C 0 0 0 0 0 0 -1.5254 3.3570 -2.9394 C 0 0 0 0 0 0 -0.6906 2.9294 -1.8826 C 0 0 0 0 0 0 -0.8810 1.6629 -1.2987 C 0 0 0 0 0 0 -1.8824 0.7972 -1.7782 C 0 0 0 0 0 0 0.1661 1.1424 0.0599 S 0 0 0 0 0 0 0.1026 -0.3234 0.1594 O 0 0 0 0 0 0 1.4598 1.8306 -0.0571 O 0 0 0 0 0 0 -0.6389 1.7881 1.4555 N 0 0 0 0 0 0 -0.5060 3.2215 1.7856 C 0 0 0 0 0 0 -1.7739 4.0109 1.4101 C 0 0 0 0 0 0 -3.0301 3.3714 2.0138 C 0 0 0 0 0 0 -3.1239 1.9038 1.5794 C 0 0 0 0 0 0 -1.8540 1.1272 1.9703 C 0 0 0 0 0 0 -1.3075 4.7109 -3.5505 C 0 0 0 0 0 0 -0.1993 5.2436 -3.5406 O 0 0 0 0 0 0 -2.4003 5.3204 -4.0299 N 0 0 0 0 0 0 -2.3152 6.5893 -4.6018 N 0 0 0 0 0 0 -3.4636 0.5377 -3.2273 H 0 0 0 0 0 0 -3.1513 2.7626 -4.2608 H 0 0 0 0 0 0 0.0964 3.5698 -1.5080 H 0 0 0 0 0 0 -2.0061 -0.1767 -1.3266 H 0 0 0 0 0 0 -0.3184 3.3108 2.8561 H 0 0 0 0 0 0 0.3689 3.6445 1.2901 H 0 0 0 0 0 0 -1.8752 4.0638 0.3269 H 0 0 0 0 0 0 -1.6793 5.0413 1.7548 H 0 0 0 0 0 0 -3.9204 3.9169 1.6997 H 0 0 0 0 0 0 -2.9903 3.4335 3.1021 H 0 0 0 0 0 0 -3.2788 1.8478 0.5019 H 0 0 0 0 0 0 -3.9963 1.4359 2.0371 H 0 0 0 0 0 0 -1.9068 0.0993 1.6093 H 0 0 0 0 0 0 -1.7772 1.0626 3.0562 H 0 0 0 0 0 0 -3.3001 4.8666 -3.9834 H 0 0 0 0 0 0 -2.3735 7.2887 -3.8635 H 0 0 0 0 0 0 -1.3864 6.6807 -5.0159 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC03186062 > 4.22095 > 0.000135265 > 1 > ZINC03186062-605 $$$$ ZINC03213424 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.8124 -0.3316 0.4658 C 0 0 0 0 0 0 2.4286 0.2605 0.2990 C 0 0 0 0 0 0 1.2971 -0.5922 0.2579 C 0 0 0 0 0 0 -0.0020 -0.0627 0.0972 C 0 0 0 0 0 0 -0.1360 1.3338 -0.0186 C 0 0 0 0 0 0 0.9714 2.1763 0.0252 C 0 0 0 0 0 0 2.2709 1.6610 0.1794 C 0 0 0 0 0 0 0.5120 3.6006 -0.1223 C 0 0 0 0 0 0 -1.0226 3.4033 -0.2695 C 0 0 0 0 0 0 -1.8341 4.3239 -0.4001 O 0 0 0 0 0 0 -1.3112 2.0924 -0.1907 N 0 0 0 0 0 0 -2.6469 1.5226 -0.3610 C 0 0 0 0 0 0 -3.2224 1.0756 0.9783 C 0 0 0 0 0 0 -3.2974 -0.1211 1.2527 O 0 0 0 0 0 0 -3.6262 2.0391 1.8176 N 0 0 0 0 0 0 -4.1615 1.7092 3.0602 N 0 0 0 0 0 0 1.0581 4.1831 -1.2609 O 0 0 0 0 0 0 1.5662 5.4272 -0.8281 C 0 0 0 0 0 0 1.8823 5.1655 0.6407 C 0 0 0 0 0 0 0.8015 4.3430 1.0176 O 0 0 0 0 0 0 4.2272 -0.5975 -0.5067 H 0 0 0 0 0 0 4.4868 0.3787 0.9450 H 0 0 0 0 0 0 3.7784 -1.2302 1.0827 H 0 0 0 0 0 0 1.4219 -1.6617 0.3498 H 0 0 0 0 0 0 -0.8613 -0.7185 0.0716 H 0 0 0 0 0 0 3.1222 2.3246 0.2023 H 0 0 0 0 0 0 -3.3283 2.2350 -0.8290 H 0 0 0 0 0 0 -2.5929 0.6671 -1.0346 H 0 0 0 0 0 0 -3.5604 3.0159 1.5597 H 0 0 0 0 0 0 -4.5039 0.7490 3.0012 H 0 0 0 0 0 0 -3.4166 1.7150 3.7547 H 0 0 0 0 0 0 0.7888 6.1869 -0.9248 H 0 0 0 0 0 0 2.4360 5.7408 -1.4056 H 0 0 0 0 0 0 1.9317 6.0772 1.2364 H 0 0 0 0 0 0 2.8228 4.6243 0.7504 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC03213424 > 40.5463 > 0.000112865 > 1 > ZINC03213424-606 $$$$ ZINC03234894 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 8.9102 6.4175 0.5609 C 0 0 0 0 0 0 7.5475 6.0542 0.2154 N 0 0 0 0 0 0 7.1217 4.7504 -0.0532 C 0 0 0 0 0 0 5.8093 4.4552 -0.3532 C 0 0 0 0 0 0 4.8183 5.5481 -0.3934 C 0 0 0 0 0 0 3.6257 5.3989 -0.6745 O 0 0 0 0 0 0 5.3065 6.8419 -0.1276 N 0 0 0 0 0 0 6.6491 7.1418 0.1415 C 0 0 0 0 0 0 7.0328 8.3036 0.3011 O 0 0 0 0 0 0 4.3504 7.9333 -0.1910 C 0 0 0 0 0 0 5.3852 3.0335 -0.6154 C 0 0 0 0 0 0 6.1629 2.1702 -1.0418 O 0 0 0 0 0 0 3.9398 2.6032 -0.3198 C 0 0 0 0 0 0 3.7582 0.8012 -0.1005 S 0 0 0 0 0 0 2.0349 0.7521 0.2193 C 0 0 0 0 0 0 1.3855 -0.4114 0.3257 N 0 0 0 0 0 0 1.7637 -1.3394 0.2391 H 0 0 0 0 0 0 0.1281 -0.0269 0.5692 C 0 0 0 0 0 0 -0.0291 1.2951 0.6202 N 0 0 0 0 0 0 1.2354 1.8108 0.3885 N 0 0 0 0 0 0 8.1132 3.7743 0.0028 N 0 0 0 0 0 0 9.3741 6.8135 -0.3435 H 0 0 0 0 0 0 8.8874 7.1620 1.3596 H 0 0 0 0 0 0 9.4473 5.5509 0.9397 H 0 0 0 0 0 0 3.4460 7.6289 0.3392 H 0 0 0 0 0 0 4.7435 8.8265 0.2949 H 0 0 0 0 0 0 4.1499 8.1184 -1.2471 H 0 0 0 0 0 0 3.2963 2.9219 -1.1402 H 0 0 0 0 0 0 3.5911 3.1022 0.5846 H 0 0 0 0 0 0 -0.6888 -0.7195 0.7130 H 0 0 0 0 0 0 7.8877 2.8550 -0.3754 H 0 0 0 0 0 0 9.0873 4.0275 -0.0660 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC03234894 > 16.2805 > 0.000112934 > 1 > ZINC03234894-607 $$$$ ZINC03246496 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.3219 -2.7820 -0.0143 C 0 0 0 0 0 0 1.1181 -2.2048 -0.0229 C 0 0 0 0 0 0 1.8098 -2.7486 -1.2946 C 0 0 0 0 0 0 1.8273 -2.7524 1.2373 C 0 0 0 0 0 0 1.1009 -0.6475 -0.0195 C 0 0 0 0 0 0 2.4312 0.1227 -0.0433 C 0 0 0 0 0 0 3.5487 -0.4022 -0.0375 O 0 0 0 0 0 0 2.2570 1.4583 -0.0643 N 0 0 0 0 0 0 1.0333 2.1122 -0.0153 C 0 0 0 0 0 0 1.4080 3.5050 -0.0010 C 0 0 0 0 0 0 2.7536 3.6341 -0.0343 C 0 0 0 0 0 0 3.2868 2.3702 -0.1009 N 0 0 0 0 0 0 4.2038 2.0746 0.2155 H 0 0 0 0 0 0 3.4692 4.8171 -0.0055 N 0 0 0 0 0 0 0.4032 4.5167 0.0631 C 0 0 0 0 0 0 -0.3624 5.3860 0.1148 N 0 0 0 0 0 0 -0.0980 1.4688 0.0167 N 0 0 0 0 0 0 -0.0270 -0.0152 0.0022 N 0 0 0 0 0 0 -0.8906 -2.4604 -0.8884 H 0 0 0 0 0 0 -0.3188 -3.8724 -0.0178 H 0 0 0 0 0 0 -0.8781 -2.4662 0.8700 H 0 0 0 0 0 0 2.8672 -2.4881 -1.3399 H 0 0 0 0 0 0 1.7561 -3.8368 -1.3392 H 0 0 0 0 0 0 1.3377 -2.3637 -2.1997 H 0 0 0 0 0 0 1.3666 -2.3717 2.1500 H 0 0 0 0 0 0 1.7758 -3.8408 1.2783 H 0 0 0 0 0 0 2.8848 -2.4900 1.2694 H 0 0 0 0 0 0 4.4731 4.8505 -0.1291 H 0 0 0 0 0 0 3.0197 5.7261 0.0010 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 18 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 17 2 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 3 0 0 0 17 18 1 0 0 0 M END > ZINC03246496 > 115.456 > 9.38934e-05 > 1 > ZINC03246496-608 $$$$ ZINC03267662 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 0.9729 0.3289 -0.7688 C 0 0 0 0 0 0 -0.4410 0.0729 -0.4927 N 0 0 2 0 0 0 -1.3894 1.3595 0.1211 S 0 0 0 0 0 0 -2.6698 0.7764 0.5378 O 0 0 0 0 0 0 -0.5444 2.1029 1.0657 O 0 0 0 0 0 0 -1.6651 2.3791 -1.3214 C 0 0 0 0 0 0 -1.4307 3.7657 -1.2597 C 0 0 0 0 0 0 -1.6291 4.5554 -2.4100 C 0 0 0 0 0 0 -2.0536 3.9635 -3.6189 C 0 0 0 0 0 0 -2.2822 2.5641 -3.6671 C 0 0 0 0 0 0 -2.0856 1.7736 -2.5175 C 0 0 0 0 0 0 -2.8056 1.7297 -5.1707 S 0 0 0 0 0 0 -2.8228 0.2816 -4.9175 O 0 0 0 0 0 0 -3.9874 2.4033 -5.7225 O 0 0 0 0 0 0 -1.5148 2.0075 -6.2629 N 0 0 1 0 0 0 -0.2904 1.2225 -6.1082 C 0 0 0 0 0 0 -2.2630 4.9903 -4.9933 Cl 0 0 0 0 0 0 1.4379 -0.5548 -1.2061 H 0 0 0 0 0 0 1.0821 1.1621 -1.4636 H 0 0 0 0 0 0 1.4979 0.5783 0.1549 H 0 0 0 0 0 0 -0.5770 -0.7382 0.1100 H 0 0 0 0 0 0 -1.1023 4.2136 -0.3321 H 0 0 0 0 0 0 -1.4534 5.6209 -2.3685 H 0 0 0 0 0 0 -2.2558 0.7071 -2.5434 H 0 0 0 0 0 0 -1.8836 1.9851 -7.2130 H 0 0 0 0 0 0 -0.4966 0.1651 -6.2825 H 0 0 0 0 0 0 0.4624 1.5537 -6.8237 H 0 0 0 0 0 0 0.1104 1.3353 -5.1007 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC03267662 > -33.6587 > 0.000141039 > 1 > 2_R_3_1_21 > 15_R_12_16_25 > 2_R_3_1_21 > 15_R_12_16_25 > ZINC03267662-609 $$$$ ZINC03269731 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -0.4904 3.3990 -1.5306 C 0 0 0 0 0 0 -0.7846 1.9597 -1.5453 N 0 0 2 0 0 0 -2.0060 1.5573 -2.2605 C 0 0 0 0 0 0 -3.2871 1.6050 -1.4290 C 0 0 0 0 0 0 -3.7585 2.6872 -1.0825 O 0 0 0 0 0 0 -3.8247 0.4326 -1.0687 N 0 0 0 0 0 0 -4.9696 0.3959 -0.2739 N 0 0 0 0 0 0 -0.2423 0.9775 -0.2289 S 0 0 0 0 0 0 -0.6913 -0.3937 -0.5167 O 0 0 0 0 0 0 1.1819 1.2814 -0.0347 O 0 0 0 0 0 0 -1.1345 1.5913 1.2084 C 0 0 0 0 0 0 -0.7837 2.8382 1.7637 C 0 0 0 0 0 0 -1.4796 3.3249 2.8892 C 0 0 0 0 0 0 -2.5161 2.5604 3.4613 C 0 0 0 0 0 0 -2.8524 1.3053 2.9161 C 0 0 0 0 0 0 -2.1564 0.8154 1.7924 C 0 0 0 0 0 0 -3.3682 3.1579 4.8356 Cl 0 0 0 0 0 0 0.5143 3.5769 -1.1448 H 0 0 0 0 0 0 -0.5371 3.8128 -2.5381 H 0 0 0 0 0 0 -1.2064 3.9314 -0.9033 H 0 0 0 0 0 0 -2.1456 2.1921 -3.1357 H 0 0 0 0 0 0 -1.8608 0.5495 -2.6516 H 0 0 0 0 0 0 -3.3624 -0.4371 -1.3041 H 0 0 0 0 0 0 -5.0832 1.3211 0.1440 H 0 0 0 0 0 0 -5.7832 0.2337 -0.8649 H 0 0 0 0 0 0 0.0202 3.4104 1.3253 H 0 0 0 0 0 0 -1.2189 4.2822 3.3165 H 0 0 0 0 0 0 -3.6442 0.7195 3.3600 H 0 0 0 0 0 0 -2.4095 -0.1471 1.3729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 M END > ZINC03269731 > -20.0086 > 0.000113896 > 1 > 2_R_8_3_1 > 2_R_8_3_1 > ZINC03269731-610 $$$$ ZINC03335195 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 4.7607 -3.1483 2.5694 C 0 0 0 0 0 0 3.4373 -3.0210 2.1045 C 0 0 0 0 0 0 2.9771 -1.7808 1.6162 C 0 0 0 0 0 0 3.8470 -0.6587 1.5848 C 0 0 0 0 0 0 5.1692 -0.7988 2.0520 C 0 0 0 0 0 0 5.6317 -2.0331 2.5583 C 0 0 0 0 0 0 7.0499 -2.1517 3.0357 C 0 0 0 0 0 0 7.9538 -1.4820 2.5367 O 0 0 0 0 0 0 7.2464 -2.9761 4.0735 N 0 0 0 0 0 0 8.5164 -3.1373 4.6265 N 0 0 0 0 0 0 3.4250 0.5913 1.0969 N 0 0 0 0 0 0 2.2008 0.6644 0.6764 C 0 0 0 0 0 0 1.2681 -0.3729 0.6659 N 0 0 0 0 0 0 1.5691 -1.6120 1.1090 C 0 0 0 0 0 0 0.7676 -2.5486 1.1063 O 0 0 0 0 0 0 -0.0196 0.0271 0.1138 C 0 0 0 0 0 0 0.0448 1.5550 0.0202 C 0 0 0 0 0 0 1.5339 1.8960 0.1166 C 0 0 0 0 0 0 5.0997 -4.1126 2.9197 H 0 0 0 0 0 0 2.7750 -3.8759 2.1148 H 0 0 0 0 0 0 5.8398 0.0497 2.0242 H 0 0 0 0 0 0 6.4639 -3.4543 4.4945 H 0 0 0 0 0 0 9.0260 -3.8312 4.0822 H 0 0 0 0 0 0 9.0158 -2.2543 4.5128 H 0 0 0 0 0 0 -0.8484 -0.3075 0.7405 H 0 0 0 0 0 0 -0.1393 -0.4240 -0.8726 H 0 0 0 0 0 0 -0.4149 1.9380 -0.8918 H 0 0 0 0 0 0 -0.4867 1.9947 0.8658 H 0 0 0 0 0 0 1.9561 2.1129 -0.8651 H 0 0 0 0 0 0 1.7114 2.7571 0.7616 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 14 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03335195 > 17.5468 > 6.82389e-05 > 1 > ZINC03335195-611 $$$$ ZINC03337399 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -0.6795 -5.1256 -0.5808 C 0 0 0 0 0 0 0.4393 -4.2844 -1.2134 C 0 0 1 0 0 0 0.5295 -4.5382 -2.2701 H 0 0 0 0 0 0 0.1466 -2.7773 -1.1260 C 0 0 0 0 0 0 -0.9424 -2.3577 -1.5120 O 0 0 0 0 0 0 1.1170 -1.9993 -0.6145 N 0 0 0 0 0 0 1.1384 -0.5940 -0.4081 C 0 0 0 0 0 0 0.2966 0.3120 -1.1015 C 0 0 0 0 0 0 0.3877 1.6971 -0.8571 C 0 0 0 0 0 0 1.3256 2.1805 0.0738 C 0 0 0 0 0 0 2.1727 1.2929 0.7615 C 0 0 0 0 0 0 2.0822 -0.0916 0.5154 C 0 0 0 0 0 0 1.4464 3.9351 0.4098 S 0 0 0 0 0 0 2.8545 4.3473 0.3578 O 0 0 0 0 0 0 0.4122 4.6390 -0.3591 O 0 0 0 0 0 0 0.9703 4.0337 2.0373 N 0 0 0 0 0 0 1.9997 -4.7104 -0.4420 Cl 0 0 0 0 0 0 -1.6417 -4.9252 -1.0543 H 0 0 0 0 0 0 -0.4755 -6.1907 -0.6881 H 0 0 0 0 0 0 -0.7822 -4.9098 0.4831 H 0 0 0 0 0 0 1.9172 -2.5164 -0.2785 H 0 0 0 0 0 0 -0.4218 -0.0303 -1.8316 H 0 0 0 0 0 0 -0.2544 2.3882 -1.3836 H 0 0 0 0 0 0 2.8870 1.6865 1.4705 H 0 0 0 0 0 0 2.7407 -0.7620 1.0489 H 0 0 0 0 0 0 1.2353 4.9520 2.3864 H 0 0 0 0 0 0 -0.0385 3.9115 2.0866 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 M END > ZINC03337399 > 2_S_17_4_1_3 > -22.1503 > 0.000101859 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03337399-612 $$$$ ZINC03337400 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -1.3467 -1.8295 -1.1497 C 0 0 0 0 0 0 -1.4076 -0.3284 -1.4696 C 0 0 2 0 0 0 -1.7589 -0.1903 -2.4927 H 0 0 0 0 0 0 -0.0267 0.3397 -1.3636 C 0 0 0 0 0 0 0.9259 -0.1618 -1.9569 O 0 0 0 0 0 0 0.0547 1.4480 -0.6062 N 0 0 0 0 0 0 1.1769 2.2708 -0.3204 C 0 0 0 0 0 0 2.3396 2.3179 -1.1305 C 0 0 0 0 0 0 3.4072 3.1741 -0.7935 C 0 0 0 0 0 0 3.3120 3.9911 0.3482 C 0 0 0 0 0 0 2.1603 3.9604 1.1549 C 0 0 0 0 0 0 1.0926 3.1054 0.8164 C 0 0 0 0 0 0 4.6637 5.0742 0.8020 S 0 0 0 0 0 0 5.7746 4.8672 -0.1357 O 0 0 0 0 0 0 4.1407 6.4161 1.0871 O 0 0 0 0 0 0 5.1750 4.4258 2.2863 N 0 0 0 0 0 0 -2.6136 0.4504 -0.3969 Cl 0 0 0 0 0 0 -1.0175 -2.0017 -0.1246 H 0 0 0 0 0 0 -2.3251 -2.2944 -1.2697 H 0 0 0 0 0 0 -0.6525 -2.3479 -1.8126 H 0 0 0 0 0 0 -0.8063 1.6794 -0.1311 H 0 0 0 0 0 0 2.4332 1.7127 -2.0200 H 0 0 0 0 0 0 4.2944 3.2096 -1.4090 H 0 0 0 0 0 0 2.1080 4.5980 2.0258 H 0 0 0 0 0 0 0.2127 3.0936 1.4435 H 0 0 0 0 0 0 5.6883 3.5666 2.1036 H 0 0 0 0 0 0 5.7768 5.1112 2.7372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 M END > ZINC03337400 > 2_R_17_4_1_3 > -22.1503 > 7.51554e-05 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC03337400-613 $$$$ ZINC03398938 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -6.0994 8.5104 0.4056 C 0 0 0 0 0 0 -4.7698 7.8768 0.1589 C 0 0 0 0 0 0 -4.2593 6.6439 0.4502 C 0 0 0 0 0 0 -2.9186 6.6277 -0.0237 C 0 0 0 0 0 0 -2.6125 7.7865 -0.5975 N 0 0 0 0 0 0 -3.7343 8.5339 -0.4759 N 0 0 0 0 0 0 -3.7708 9.4847 -0.8208 H 0 0 0 0 0 0 -1.8960 5.5319 0.0340 C 0 0 0 0 0 0 -5.1192 5.2753 1.2826 S 0 0 0 0 0 0 -6.5403 5.6389 1.3831 O 0 0 0 0 0 0 -4.3086 4.9052 2.4507 O 0 0 0 0 0 0 -5.0174 3.9418 0.1957 N 0 0 0 0 0 0 -5.2407 3.8890 -1.1293 C 0 0 0 0 0 0 -4.7376 2.7929 -1.8601 C 0 0 0 0 0 0 -4.9402 2.7110 -3.2515 C 0 0 0 0 0 0 -5.6427 3.7256 -3.9347 C 0 0 0 0 0 0 -6.1709 4.8101 -3.1981 C 0 0 0 0 0 0 -5.9699 4.8912 -1.8062 C 0 0 0 0 0 0 -5.8559 3.6156 -5.4158 C 0 0 0 0 0 0 -5.9568 2.5341 -5.9813 O 0 0 0 0 0 0 -5.8532 4.7563 -6.0929 N 0 0 0 0 0 0 -6.3625 8.4516 1.4622 H 0 0 0 0 0 0 -6.1034 9.5616 0.1177 H 0 0 0 0 0 0 -6.8805 8.0017 -0.1595 H 0 0 0 0 0 0 -2.1255 4.7491 -0.6885 H 0 0 0 0 0 0 -0.8964 5.9069 -0.1873 H 0 0 0 0 0 0 -1.8657 5.0775 1.0241 H 0 0 0 0 0 0 -4.6281 3.1189 0.6240 H 0 0 0 0 0 0 -4.1884 2.0046 -1.3658 H 0 0 0 0 0 0 -4.5525 1.8650 -3.8021 H 0 0 0 0 0 0 -6.7481 5.5791 -3.6893 H 0 0 0 0 0 0 -6.3940 5.7254 -1.2674 H 0 0 0 0 0 0 -5.9602 4.7089 -7.0927 H 0 0 0 0 0 0 -5.6928 5.6240 -5.6108 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03398938 > -27.6391 > 8.64518e-05 > 1 > ZINC03398938-614 $$$$ ZINC03431928 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 4.8285 -4.0503 -0.1293 C 0 0 0 0 0 0 3.6355 -4.8119 -0.1279 O 0 0 0 0 0 0 2.4209 -4.1541 -0.0881 C 0 0 0 0 0 0 2.3049 -2.7433 -0.0465 C 0 0 0 0 0 0 1.0422 -2.1190 -0.0148 C 0 0 0 0 0 0 -0.1199 -2.9161 -0.0188 C 0 0 0 0 0 0 -0.0339 -4.3207 -0.0507 C 0 0 0 0 0 0 1.2432 -4.9393 -0.0926 C 0 0 0 0 0 0 -1.2939 -5.0829 -0.0483 N 0 3 0 0 0 0 -1.9921 -5.0188 -1.0603 O 0 0 0 0 0 0 -1.6705 -5.5851 1.0091 O 0 5 0 0 0 0 0.9707 -0.6508 0.0220 C 0 0 0 0 0 0 -0.1460 -0.0130 0.0431 N 0 0 0 0 0 0 -0.0774 1.3461 0.0780 N 0 0 0 0 0 0 -1.1462 2.1759 0.0967 C 0 0 0 0 0 0 -1.0366 3.8212 0.1431 S 0 0 0 0 0 0 -2.3174 1.5209 0.0729 N 0 0 0 0 0 0 4.8846 -3.4021 -1.0043 H 0 0 0 0 0 0 4.9183 -3.4518 0.7778 H 0 0 0 0 0 0 5.6815 -4.7275 -0.1643 H 0 0 0 0 0 0 3.1860 -2.1234 -0.0426 H 0 0 0 0 0 0 -1.1006 -2.4673 0.0049 H 0 0 0 0 0 0 1.9139 -0.1019 0.0308 H 0 0 0 0 0 0 0.8477 1.7544 0.0912 H 0 0 0 0 0 0 -2.2824 0.5113 0.0428 H 0 0 0 0 0 0 -3.1785 2.0418 0.0828 H 0 0 0 0 0 0 1.3575 -6.3012 -0.1532 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 M CHG 3 9 1 11 -1 27 -1 M END > ZINC03431928 > 2.41716 > 3.07134e-05 > 1 > ZINC03431928-615 $$$$ 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 > ZINC03581672-616 $$$$ ZINC03581841 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.4778 5.0237 0.9347 C 0 0 0 0 0 0 -3.2031 6.3128 0.6955 N 0 0 0 0 0 0 -2.2441 6.6297 -0.1961 C 0 0 0 0 0 0 -1.5543 5.5888 -0.8538 C 0 0 0 0 0 0 -1.9550 4.2885 -0.4967 C 0 0 0 0 0 0 -2.9207 3.9340 0.3984 N 0 0 0 0 0 0 -1.1199 3.5166 -1.2802 N 0 0 0 0 0 0 -0.2932 4.2887 -2.0470 N 0 0 0 0 0 0 -0.5420 5.5425 -1.7997 N 0 0 0 0 0 0 -1.0373 2.0699 -1.3649 C 0 0 0 0 0 0 -0.2173 1.4597 -0.2058 C 0 0 2 0 0 0 -0.7438 1.7149 0.7164 H 0 0 0 0 0 0 1.1991 2.0318 -0.0581 C 0 0 0 0 0 0 1.9299 0.9935 0.7850 C 0 0 0 0 0 0 1.4036 -0.3376 0.2510 C 0 0 0 0 0 0 -0.0528 -0.0848 -0.1920 C 0 0 2 0 0 0 -0.7188 -0.4736 0.5809 H 0 0 0 0 0 0 -0.3919 -0.8187 -1.5062 C 0 0 0 0 0 0 -0.2562 -2.2125 -1.3181 O 0 0 0 0 0 0 -2.0075 7.9306 -0.4002 N 0 0 0 0 0 0 -4.2575 4.8411 1.6604 H 0 0 0 0 0 0 -0.6038 1.8077 -2.3306 H 0 0 0 0 0 0 -2.0551 1.6777 -1.3534 H 0 0 0 0 0 0 1.6772 2.1158 -1.0355 H 0 0 0 0 0 0 1.2098 3.0213 0.4012 H 0 0 0 0 0 0 1.6572 1.1072 1.8353 H 0 0 0 0 0 0 3.0148 1.0768 0.7104 H 0 0 0 0 0 0 1.4741 -1.1387 0.9878 H 0 0 0 0 0 0 2.0099 -0.6413 -0.6038 H 0 0 0 0 0 0 -1.4190 -0.6166 -1.8119 H 0 0 0 0 0 0 0.2636 -0.4938 -2.3158 H 0 0 0 0 0 0 -0.4403 -2.6555 -2.1332 H 0 0 0 0 0 0 -1.2908 8.2287 -1.0468 H 0 0 0 0 0 0 -2.5176 8.6373 0.1061 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03581841 > 11_R_10_16_13_12 > 16_S_18_11_15_17 > -0.219333 > 0.000190106 > 1 > 11_R_10_16_13_12 > 16_S_18_11_15_17 > 11_R_10_16_13_12 > 16_S_18_11_15_17 > ZINC03581841-617 $$$$ ZINC03581845 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -3.4829 4.8670 0.9231 C 0 0 0 0 0 0 -3.2130 6.2338 0.6712 N 0 0 0 0 0 0 -3.7251 6.9438 1.1659 H 0 0 0 0 0 0 -2.2902 6.6740 -0.2115 C 0 0 0 0 0 0 -2.0823 7.8691 -0.4068 O 0 0 0 0 0 0 -1.5781 5.5640 -0.8969 C 0 0 0 0 0 0 -1.9313 4.2968 -0.5651 C 0 0 0 0 0 0 -2.8795 3.8636 0.3383 N 0 0 0 0 0 0 -1.1039 3.5180 -1.3480 N 0 0 0 0 0 0 -0.2943 4.2973 -2.1194 N 0 0 0 0 0 0 -0.5707 5.5415 -1.8555 N 0 0 0 0 0 0 -1.0141 2.0712 -1.4242 C 0 0 0 0 0 0 -0.2323 1.4712 -0.2343 C 0 0 2 0 0 0 -0.7858 1.7409 0.6676 H 0 0 0 0 0 0 1.1807 2.0416 -0.0504 C 0 0 0 0 0 0 1.8853 1.0085 0.8210 C 0 0 0 0 0 0 1.3712 -0.3255 0.2823 C 0 0 0 0 0 0 -0.0736 -0.0735 -0.1970 C 0 0 2 0 0 0 -0.7583 -0.4495 0.5657 H 0 0 0 0 0 0 -0.3864 -0.8230 -1.5088 C 0 0 0 0 0 0 -0.2622 -2.2150 -1.2998 O 0 0 0 0 0 0 -4.2634 4.7164 1.6708 H 0 0 0 0 0 0 -0.5450 1.8055 -2.3722 H 0 0 0 0 0 0 -2.0301 1.6762 -1.4484 H 0 0 0 0 0 0 1.6871 2.1178 -1.0139 H 0 0 0 0 0 0 1.1777 3.0348 0.4014 H 0 0 0 0 0 0 1.5830 1.1314 1.8621 H 0 0 0 0 0 0 2.9720 1.0894 0.7765 H 0 0 0 0 0 0 1.4231 -1.1223 1.0253 H 0 0 0 0 0 0 1.9975 -0.6343 -0.5559 H 0 0 0 0 0 0 -1.4052 -0.6199 -1.8406 H 0 0 0 0 0 0 0.2889 -0.5117 -2.3074 H 0 0 0 0 0 0 -0.4248 -2.6669 -2.1145 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03581845 > 13_R_12_18_15_14 > 18_S_20_13_17_19 > 31.0579 > 0.000102142 > 1 > 13_R_12_18_15_14 > 18_S_20_13_17_19 > 13_R_12_18_15_14 > 18_S_20_13_17_19 > ZINC03581845-618 $$$$ ZINC03581845 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -3.4137 5.0565 1.1013 C 0 0 0 0 0 0 -3.1840 6.3212 0.8538 N 0 0 0 0 0 0 -3.0103 3.0271 0.6694 H 0 0 0 0 0 0 -2.2590 6.6914 -0.1492 C 0 0 0 0 0 0 -2.0003 7.8609 -0.4282 O 0 0 0 0 0 0 -1.5822 5.5715 -0.8847 C 0 0 0 0 0 0 -1.8966 4.3066 -0.5479 C 0 0 0 0 0 0 -2.8079 3.9889 0.4398 N 0 0 0 0 0 0 -1.1361 3.5049 -1.3668 N 0 0 0 0 0 0 -0.3767 4.2879 -2.1864 N 0 0 0 0 0 0 -0.6353 5.5373 -1.9066 N 0 0 0 0 0 0 -1.0607 2.0582 -1.4448 C 0 0 0 0 0 0 -0.2445 1.4540 -0.2814 C 0 0 2 0 0 0 -0.7497 1.7427 0.6423 H 0 0 0 0 0 0 1.1877 1.9830 -0.1581 C 0 0 0 0 0 0 1.8469 0.9987 0.8018 C 0 0 0 0 0 0 1.2567 -0.3607 0.4175 C 0 0 0 0 0 0 -0.1175 -0.0901 -0.2368 C 0 0 2 0 0 0 -0.9038 -0.4718 0.4173 H 0 0 0 0 0 0 -0.2512 -0.8106 -1.5958 C 0 0 0 0 0 0 -0.1947 -2.2072 -1.3935 O 0 0 0 0 0 0 -4.1241 4.7574 1.8743 H 0 0 0 0 0 0 -0.6209 1.7916 -2.4069 H 0 0 0 0 0 0 -2.0783 1.6671 -1.4419 H 0 0 0 0 0 0 1.6901 1.9538 -1.1263 H 0 0 0 0 0 0 1.2310 3.0097 0.2092 H 0 0 0 0 0 0 1.5713 1.2443 1.8286 H 0 0 0 0 0 0 2.9358 1.0159 0.7398 H 0 0 0 0 0 0 1.1708 -1.0232 1.2797 H 0 0 0 0 0 0 1.9264 -0.8553 -0.2877 H 0 0 0 0 0 0 -1.2050 -0.5810 -2.0717 H 0 0 0 0 0 0 0.5410 -0.5031 -2.2806 H 0 0 0 0 0 0 -0.2132 -2.6455 -2.2319 H 0 0 0 0 0 0 1 22 1 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 2 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03581845 > 13_R_12_18_15_14 > 18_S_20_13_17_19 > 42.7915 > 8.6724e-05 > 1 > 13_R_12_18_15_14 > 18_S_20_13_17_19 > 13_R_12_18_15_14 > 18_S_20_13_17_19 > ZINC03581845-619 $$$$ ZINC03581845 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -3.4878 5.0088 0.9536 C 0 0 0 0 0 0 -3.2145 6.2960 0.7136 N 0 0 0 0 0 0 -1.2699 7.9894 -1.0737 H 0 0 0 0 0 0 -2.2533 6.6176 -0.1779 C 0 0 0 0 0 0 -1.9635 7.9247 -0.4332 O 0 0 0 0 0 0 -1.5637 5.5785 -0.8321 C 0 0 0 0 0 0 -1.9608 4.2775 -0.4767 C 0 0 0 0 0 0 -2.9262 3.9213 0.4166 N 0 0 0 0 0 0 -1.1216 3.5113 -1.2614 N 0 0 0 0 0 0 -0.2974 4.2898 -2.0260 N 0 0 0 0 0 0 -0.5515 5.5420 -1.7761 N 0 0 0 0 0 0 -1.0326 2.0651 -1.3495 C 0 0 0 0 0 0 -0.2084 1.4560 -0.1928 C 0 0 2 0 0 0 -0.7351 1.7061 0.7307 H 0 0 0 0 0 0 1.2056 2.0351 -0.0460 C 0 0 0 0 0 0 1.9478 0.9936 0.7830 C 0 0 0 0 0 0 1.4268 -0.3350 0.2383 C 0 0 0 0 0 0 -0.0366 -0.0880 -0.1832 C 0 0 2 0 0 0 -0.6886 -0.4799 0.6000 H 0 0 0 0 0 0 -0.3932 -0.8240 -1.4915 C 0 0 0 0 0 0 -0.2481 -2.2169 -1.3045 O 0 0 0 0 0 0 -4.2681 4.8247 1.6784 H 0 0 0 0 0 0 -0.5992 1.8067 -2.3163 H 0 0 0 0 0 0 -2.0486 1.6685 -1.3374 H 0 0 0 0 0 0 1.6786 2.1311 -1.0248 H 0 0 0 0 0 0 1.2126 3.0201 0.4227 H 0 0 0 0 0 0 1.6802 1.0950 1.8360 H 0 0 0 0 0 0 3.0317 1.0844 0.7033 H 0 0 0 0 0 0 1.5130 -1.1451 0.9636 H 0 0 0 0 0 0 2.0248 -0.6221 -0.6279 H 0 0 0 0 0 0 -1.4260 -0.6267 -1.7809 H 0 0 0 0 0 0 0.2480 -0.4972 -2.3118 H 0 0 0 0 0 0 -0.4459 -2.6621 -2.1152 H 0 0 0 0 0 0 1 22 1 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 2 4 2 0 0 0 3 5 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03581845 > 13_R_12_18_15_14 > 18_S_20_13_17_19 > -2.51644 > 0.000165063 > 1 > 13_R_12_18_15_14 > 18_S_20_13_17_19 > 13_R_12_18_15_14 > 18_S_20_13_17_19 > ZINC03581845-620 $$$$ ZINC03581888 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.1210 4.8625 1.0531 C 0 0 0 0 0 0 0.0479 4.3270 1.8630 C 0 0 0 0 0 0 0.4347 4.7917 3.0583 C 0 0 0 0 0 0 1.8266 3.9545 3.7065 S 0 0 0 0 0 0 1.8720 2.9202 2.2402 C 0 0 0 0 0 0 2.7020 2.0328 2.0355 O 0 0 0 0 0 0 0.8107 3.2740 1.3880 N 0 0 0 0 0 0 0.6582 2.6193 0.0316 C 0 0 2 0 0 0 -0.1897 3.0940 -0.4552 H 0 0 0 0 0 0 0.4761 1.0955 0.1408 C 0 0 2 0 0 0 0.3894 0.7623 1.1762 H 0 0 0 0 0 0 1.7240 0.5358 -0.5421 C 0 0 2 0 0 0 2.4687 0.2713 0.2103 H 0 0 0 0 0 0 2.2273 1.7053 -1.4048 C 0 0 1 0 0 0 1.7300 1.6844 -2.3767 H 0 0 0 0 0 0 1.8135 2.8731 -0.7081 O 0 0 0 0 0 0 3.7583 1.7477 -1.5499 C 0 0 0 0 0 0 4.1209 2.5099 -2.6848 O 0 0 0 0 0 0 1.3844 -0.6138 -1.3218 O 0 0 0 0 0 0 -0.6432 0.6386 -0.5887 O 0 0 0 0 0 0 -1.8379 4.0718 0.8275 H 0 0 0 0 0 0 -1.6509 5.6357 1.6105 H 0 0 0 0 0 0 -0.7745 5.3068 0.1191 H 0 0 0 0 0 0 -0.0216 5.6027 3.6072 H 0 0 0 0 0 0 4.2180 2.1552 -0.6476 H 0 0 0 0 0 0 4.1553 0.7412 -1.6858 H 0 0 0 0 0 0 5.0331 2.7488 -2.6152 H 0 0 0 0 0 0 2.1593 -0.9078 -1.7800 H 0 0 0 0 0 0 -0.2676 -0.0846 -1.0949 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 M END > ZINC03581888 > 8_S_16_7_10_9 > 10_S_20_8_12_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > 44.8173 > 7.88618e-05 > 1 > 8_S_16_7_10_9 > 10_S_20_8_12_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > 8_S_16_7_10_9 > 10_S_20_8_12_11 > 12_S_19_10_14_13 > 14_S_16_12_17_15 > ZINC03581888-621 $$$$ ZINC03583042 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.4819 5.5119 -3.1821 C 0 0 0 0 0 0 -3.0896 4.2054 -2.7017 C 0 0 0 0 0 0 -2.4382 3.2890 -1.9588 C 0 0 0 0 0 0 -3.0461 2.1062 -1.5546 N 0 0 0 0 0 0 -4.3622 1.8341 -1.8911 C 0 0 0 0 0 0 -5.2561 0.5030 -1.4260 S 0 0 0 0 0 0 -5.0285 2.7722 -2.6609 N 0 0 0 0 0 0 -4.4521 3.8656 -3.0408 C 0 0 0 0 0 0 -5.1460 4.7772 -3.8091 N 0 0 0 0 0 0 -2.2325 1.1143 -0.7454 C 0 0 2 0 0 0 -2.5879 0.1128 -0.9926 H 0 0 0 0 0 0 -2.2953 1.4405 0.7532 C 0 0 0 0 0 0 -0.8836 1.9119 1.0477 C 0 0 2 0 0 0 -0.8039 2.9822 0.8509 H 0 0 0 0 0 0 -0.0625 1.1254 0.0201 C 0 0 1 0 0 0 0.0263 0.0818 0.3299 H 0 0 0 0 0 0 -0.8936 1.2154 -1.1324 O 0 0 0 0 0 0 1.3162 1.7386 -0.2741 C 0 0 0 0 0 0 2.1230 0.8267 -0.9974 O 0 0 0 0 0 0 -0.5215 1.6326 2.3866 O 0 0 0 0 0 0 -2.4713 5.5528 -4.2717 H 0 0 0 0 0 0 -3.0455 6.3632 -2.7992 H 0 0 0 0 0 0 -1.4528 5.6097 -2.8359 H 0 0 0 0 0 0 -1.4137 3.4805 -1.6791 H 0 0 0 0 0 0 -4.7513 5.6375 -4.1550 H 0 0 0 0 0 0 -6.0974 4.6170 -4.1052 H 0 0 0 0 0 0 -3.0634 2.1797 0.9840 H 0 0 0 0 0 0 -2.5270 0.5156 1.2840 H 0 0 0 0 0 0 1.2160 2.6764 -0.8213 H 0 0 0 0 0 0 1.8223 1.9627 0.6660 H 0 0 0 0 0 0 2.9606 1.2269 -1.1717 H 0 0 0 0 0 0 -1.1273 2.0679 2.9675 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03583042 > 10_S_17_4_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > 22.8495 > 0.000127801 > 1 > 10_S_17_4_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > 10_S_17_4_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > ZINC03583042-622 $$$$ ZINC03584087 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.2190 1.0245 -2.7010 C 0 0 0 0 0 0 4.2373 0.7832 -1.5744 C 0 0 1 0 0 0 5.0580 1.4988 -1.6467 H 0 0 0 0 0 0 3.6630 0.8666 -0.1419 C 0 0 2 0 0 0 3.9604 1.7912 0.3542 H 0 0 0 0 0 0 4.2378 -0.2131 0.5199 O 0 0 0 0 0 0 5.1147 -0.8192 -0.3685 C 0 0 2 0 0 0 6.1051 -0.3964 -0.1848 H 0 0 0 0 0 0 4.7668 -0.5188 -1.6736 O 0 0 0 0 0 0 5.1353 -2.3416 -0.1575 C 0 0 0 0 0 0 3.8831 -2.9508 -0.4156 O 0 0 0 0 0 0 2.2098 0.7566 -0.0520 N 0 0 0 0 0 0 1.4668 -0.4159 -0.0158 C 0 0 0 0 0 0 0.1357 -0.0985 0.0676 C 0 0 0 0 0 0 0.0400 1.3197 0.0843 C 0 0 0 0 0 0 1.3152 1.8120 0.0111 C 0 0 0 0 0 0 1.6517 3.1593 -0.0074 N 0 0 0 0 0 0 0.6410 3.9756 0.0574 C 0 0 0 0 0 0 -0.6989 3.5777 0.1382 N 0 0 0 0 0 0 -1.4435 4.2481 0.1866 H 0 0 0 0 0 0 -1.0680 2.2872 0.1561 C 0 0 0 0 0 0 -2.2486 1.9512 0.2263 O 0 0 0 0 0 0 0.7997 5.3414 0.0513 N 0 0 0 0 0 0 2.7537 2.0059 -2.6091 H 0 0 0 0 0 0 3.7051 0.9750 -3.6747 H 0 0 0 0 0 0 2.4294 0.2726 -2.6942 H 0 0 0 0 0 0 5.8892 -2.7696 -0.8192 H 0 0 0 0 0 0 5.4391 -2.5462 0.8697 H 0 0 0 0 0 0 3.9710 -3.8850 -0.3170 H 0 0 0 0 0 0 1.9672 -1.3724 -0.0563 H 0 0 0 0 0 0 -0.6814 -0.8034 0.1105 H 0 0 0 0 0 0 1.7205 5.7508 -0.0000 H 0 0 0 0 0 0 0.0635 6.0261 0.1026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC03584087 > 2_S_9_4_1_3 > 4_S_6_12_2_5 > 7_S_6_9_10_8 > -17.0284 > 4.84591e-05 > 1 > 2_S_9_4_1_3 > 4_S_6_12_2_5 > 7_S_6_9_10_8 > 2_S_9_4_1_3 > 4_S_6_12_2_5 > 7_S_6_9_10_8 > ZINC03584087-623 $$$$ ZINC03584087 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.2377 1.0065 -2.7030 C 0 0 0 0 0 0 4.2600 0.7679 -1.5792 C 0 0 1 0 0 0 5.0852 1.4776 -1.6592 H 0 0 0 0 0 0 3.6910 0.8598 -0.1453 C 0 0 2 0 0 0 3.9967 1.7806 0.3506 H 0 0 0 0 0 0 4.2688 -0.2131 0.5213 O 0 0 0 0 0 0 5.1352 -0.8356 -0.3686 C 0 0 2 0 0 0 6.1332 -0.4271 -0.1930 H 0 0 0 0 0 0 4.7818 -0.5356 -1.6724 O 0 0 0 0 0 0 5.1365 -2.3576 -0.1531 C 0 0 0 0 0 0 3.8734 -2.9458 -0.4017 O 0 0 0 0 0 0 2.2373 0.7506 -0.0487 N 0 0 0 0 0 0 1.4915 -0.4217 -0.0135 C 0 0 0 0 0 0 0.1572 -0.1055 0.0709 C 0 0 0 0 0 0 0.0495 1.3127 0.0918 C 0 0 0 0 0 0 1.3212 1.7857 0.0215 C 0 0 0 0 0 0 1.5451 3.1550 0.0174 N 0 0 0 0 0 0 0.4728 4.0273 0.0853 C 0 0 0 0 0 0 -0.7652 3.6576 0.1544 N 0 0 0 0 0 0 2.4939 3.4801 -0.0293 H 0 0 0 0 0 0 -1.0784 2.2874 0.1658 C 0 0 0 0 0 0 -2.2323 1.8704 0.2315 O 0 0 0 0 0 0 0.7891 5.3615 0.0747 N 0 0 0 0 0 0 2.7742 1.9897 -2.6243 H 0 0 0 0 0 0 3.7213 0.9455 -3.6777 H 0 0 0 0 0 0 2.4467 0.2556 -2.6919 H 0 0 0 0 0 0 5.8788 -2.7987 -0.8194 H 0 0 0 0 0 0 5.4445 -2.5653 0.8724 H 0 0 0 0 0 0 3.9500 -3.8834 -0.3208 H 0 0 0 0 0 0 1.9862 -1.3808 -0.0565 H 0 0 0 0 0 0 -0.6616 -0.8092 0.1119 H 0 0 0 0 0 0 1.7036 5.7770 0.0317 H 0 0 0 0 0 0 0.0457 6.0443 0.1236 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 20 1 0 0 0 17 18 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC03584087 > 2_S_9_4_1_3 > 4_S_6_12_2_5 > 7_S_6_9_10_8 > -29.1424 > 4.91635e-05 > 1 > 2_S_9_4_1_3 > 4_S_6_12_2_5 > 7_S_6_9_10_8 > 2_S_9_4_1_3 > 4_S_6_12_2_5 > 7_S_6_9_10_8 > ZINC03584087-624 $$$$ ZINC03584087 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.2109 1.1098 -2.7025 C 0 0 0 0 0 0 4.2289 0.8041 -1.5914 C 0 0 1 0 0 0 5.0839 1.4787 -1.6653 H 0 0 0 0 0 0 3.6768 0.8916 -0.1516 C 0 0 2 0 0 0 3.9828 1.8174 0.3398 H 0 0 0 0 0 0 4.2507 -0.1981 0.4978 O 0 0 0 0 0 0 5.0877 -0.8231 -0.4172 C 0 0 2 0 0 0 6.0910 -0.4137 -0.2753 H 0 0 0 0 0 0 4.6879 -0.5223 -1.7071 O 0 0 0 0 0 0 5.0971 -2.3450 -0.1998 C 0 0 0 0 0 0 3.8242 -2.9392 -0.3851 O 0 0 0 0 0 0 2.2265 0.7850 -0.0533 N 0 0 0 0 0 0 1.4918 -0.3955 0.0106 C 0 0 0 0 0 0 0.1493 -0.1172 0.0850 C 0 0 0 0 0 0 0.0414 1.3129 0.0621 C 0 0 0 0 0 0 1.3492 1.8581 -0.0231 C 0 0 0 0 0 0 1.6750 3.1800 -0.0725 N 0 0 0 0 0 0 0.5884 3.9314 -0.0361 C 0 0 0 0 0 0 -0.6834 3.5792 0.0502 N 0 0 0 0 0 0 -2.3537 0.9390 0.1991 H 0 0 0 0 0 0 -0.9902 2.2705 0.1000 C 0 0 0 0 0 0 -2.2917 1.8792 0.1856 O 0 0 0 0 0 0 0.8145 5.2666 -0.0918 N 0 0 0 0 0 0 2.8045 2.1165 -2.6020 H 0 0 0 0 0 0 3.6856 1.0436 -3.6811 H 0 0 0 0 0 0 2.3823 0.4015 -2.6990 H 0 0 0 0 0 0 5.8077 -2.7850 -0.9006 H 0 0 0 0 0 0 5.4558 -2.5510 0.8093 H 0 0 0 0 0 0 3.9259 -3.8779 -0.3722 H 0 0 0 0 0 0 2.0042 -1.3481 -0.0055 H 0 0 0 0 0 0 -0.6562 -0.8339 0.1442 H 0 0 0 0 0 0 1.7512 5.5852 0.0879 H 0 0 0 0 0 0 0.0407 5.8647 0.1482 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 21 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 22 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC03584087 > 2_S_9_4_1_3 > 4_S_6_12_2_5 > 7_S_6_9_10_8 > -99.6411 > 0.000118412 > 1 > 2_S_9_4_1_3 > 4_S_6_12_2_5 > 7_S_6_9_10_8 > 2_S_9_4_1_3 > 4_S_6_12_2_5 > 7_S_6_9_10_8 > ZINC03584087-625 $$$$ ZINC03584090 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.2404 1.2188 0.1883 C 0 0 0 0 0 0 1.2732 2.1203 0.2220 C 0 0 0 0 0 0 0.7512 3.4053 0.1566 N 0 0 0 0 0 0 -0.6248 3.2883 0.0745 C 0 0 0 0 0 0 -0.9672 1.9632 0.0937 C 0 0 0 0 0 0 -2.3980 1.6221 0.0150 C 0 0 0 0 0 0 -2.8126 0.4647 0.0276 O 0 0 0 0 0 0 -3.2298 2.6722 -0.0732 N 0 0 0 0 0 0 -4.2076 2.4553 -0.1281 H 0 0 0 0 0 0 -2.7715 3.9954 -0.0885 C 0 0 0 0 0 0 -1.5205 4.3448 -0.0193 N 0 0 0 0 0 0 -3.7863 4.9181 -0.1858 N 0 0 0 0 0 0 1.5037 4.6512 0.1606 C 0 0 2 0 0 0 0.9403 5.4138 0.6994 H 0 0 0 0 0 0 1.8769 5.1088 -1.2429 C 0 0 0 0 0 0 3.1362 5.7233 -1.0865 O 0 0 0 0 0 0 3.6953 5.0906 0.0170 C 0 0 1 0 0 0 4.1543 5.8672 0.6309 H 0 0 0 0 0 0 2.7255 4.4642 0.7929 O 0 0 0 0 0 0 4.7665 4.0749 -0.4255 C 0 0 0 0 0 0 4.2451 3.0248 -1.2214 O 0 0 0 0 0 0 0.3364 0.1436 0.2233 H 0 0 0 0 0 0 2.3423 1.9753 0.2832 H 0 0 0 0 0 0 -4.7709 4.7170 -0.2439 H 0 0 0 0 0 0 -3.5802 5.9058 -0.2067 H 0 0 0 0 0 0 1.9677 4.2458 -1.9045 H 0 0 0 0 0 0 1.1226 5.7839 -1.6472 H 0 0 0 0 0 0 5.5356 4.6089 -0.9848 H 0 0 0 0 0 0 5.2354 3.6571 0.4661 H 0 0 0 0 0 0 4.9579 2.4776 -1.5108 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC03584090 > 13_S_19_3_15_14 > 17_S_19_16_20_18 > -14.9831 > 0.000136598 > 1 > 13_S_19_3_15_14 > 17_S_19_16_20_18 > 13_S_19_3_15_14 > 17_S_19_16_20_18 > ZINC03584090-626 $$$$ ZINC03584090 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.2937 1.2319 0.2453 C 0 0 0 0 0 0 1.3223 2.1408 0.3087 C 0 0 0 0 0 0 0.8006 3.4251 0.2085 N 0 0 0 0 0 0 -0.5675 3.2731 0.0777 C 0 0 0 0 0 0 -0.9192 1.9610 0.0967 C 0 0 0 0 0 0 -2.3620 1.6015 -0.0326 C 0 0 0 0 0 0 -2.6915 0.4179 -0.0131 O 0 0 0 0 0 0 -3.2904 2.6475 -0.1729 N 0 0 0 0 0 0 -1.2586 5.2084 -0.0789 H 0 0 0 0 0 0 -2.8733 3.8725 -0.1839 C 0 0 0 0 0 0 -1.5459 4.2459 -0.0640 N 0 0 0 0 0 0 -3.7704 4.9003 -0.3212 N 0 0 0 0 0 0 1.5476 4.6751 0.2315 C 0 0 2 0 0 0 1.0118 5.4090 0.8334 H 0 0 0 0 0 0 1.8583 5.1975 -1.1667 C 0 0 0 0 0 0 3.1312 5.7868 -1.0418 O 0 0 0 0 0 0 3.7400 5.0819 -0.0108 C 0 0 1 0 0 0 4.2861 5.8068 0.5956 H 0 0 0 0 0 0 2.7938 4.4734 0.8083 O 0 0 0 0 0 0 4.7219 4.0331 -0.5713 C 0 0 0 0 0 0 4.0855 3.0350 -1.3494 O 0 0 0 0 0 0 0.3897 0.1570 0.2952 H 0 0 0 0 0 0 2.3884 1.9946 0.4119 H 0 0 0 0 0 0 -4.7540 4.6880 -0.4136 H 0 0 0 0 0 0 -3.5760 5.8866 -0.3466 H 0 0 0 0 0 0 1.8988 4.3699 -1.8769 H 0 0 0 0 0 0 1.0994 5.9056 -1.4991 H 0 0 0 0 0 0 5.4685 4.5486 -1.1767 H 0 0 0 0 0 0 5.2413 3.5642 0.2654 H 0 0 0 0 0 0 4.7437 2.4595 -1.7078 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC03584090 > 13_S_19_3_15_14 > 17_S_19_16_20_18 > -27.3794 > 0.000101135 > 1 > 13_S_19_3_15_14 > 17_S_19_16_20_18 > 13_S_19_3_15_14 > 17_S_19_16_20_18 > ZINC03584090-627 $$$$ ZINC03584090 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.2565 1.2112 0.1619 C 0 0 0 0 0 0 1.2664 2.1410 0.1996 C 0 0 0 0 0 0 0.7381 3.4272 0.1395 N 0 0 0 0 0 0 -0.6417 3.3413 0.0462 C 0 0 0 0 0 0 -0.9643 1.9590 0.0628 C 0 0 0 0 0 0 -2.3421 1.6799 -0.0227 C 0 0 0 0 0 0 -2.7867 0.3928 -0.0207 O 0 0 0 0 0 0 -3.2208 2.6945 -0.1108 N 0 0 0 0 0 0 -2.0645 -0.2072 0.0580 H 0 0 0 0 0 0 -2.7622 3.9353 -0.1114 C 0 0 0 0 0 0 -1.5186 4.3785 -0.0481 N 0 0 0 0 0 0 -3.7098 4.9005 -0.1962 N 0 0 0 0 0 0 1.4964 4.6669 0.1496 C 0 0 2 0 0 0 0.9583 5.4188 0.7302 H 0 0 0 0 0 0 1.8112 5.1594 -1.2572 C 0 0 0 0 0 0 3.0926 5.7334 -1.1493 O 0 0 0 0 0 0 3.6894 5.0729 -0.0837 C 0 0 1 0 0 0 4.1943 5.8302 0.5186 H 0 0 0 0 0 0 2.7425 4.4512 0.7245 O 0 0 0 0 0 0 4.7133 4.0421 -0.5965 C 0 0 0 0 0 0 4.1208 2.9888 -1.3385 O 0 0 0 0 0 0 0.3637 0.1373 0.1930 H 0 0 0 0 0 0 2.3388 2.0041 0.2619 H 0 0 0 0 0 0 -4.6367 4.6050 -0.4561 H 0 0 0 0 0 0 -3.4072 5.8300 -0.4328 H 0 0 0 0 0 0 1.8476 4.3172 -1.9504 H 0 0 0 0 0 0 1.0581 5.8682 -1.6025 H 0 0 0 0 0 0 5.4412 4.5649 -1.2182 H 0 0 0 0 0 0 5.2476 3.6273 0.2590 H 0 0 0 0 0 0 4.8012 2.5335 -1.8100 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC03584090 > 13_S_19_3_15_14 > 17_S_19_16_20_18 > -93.0515 > 9.38158e-05 > 1 > 13_S_19_3_15_14 > 17_S_19_16_20_18 > 13_S_19_3_15_14 > 17_S_19_16_20_18 > ZINC03584090-628 $$$$ ZINC03584559 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 0.6907 4.2208 -2.9778 C 0 0 0 0 0 0 1.3890 4.8373 -3.8899 N 0 0 0 0 0 0 2.6816 4.8648 -3.3695 C 0 0 0 0 0 0 3.9018 5.4000 -3.9085 C 0 0 0 0 0 0 4.0959 5.9788 -4.9753 O 0 0 0 0 0 0 4.9907 5.2069 -3.0583 N 0 0 0 0 0 0 5.8491 5.5764 -3.4295 H 0 0 0 0 0 0 4.9161 4.5706 -1.8278 C 0 0 0 0 0 0 3.8031 4.0812 -1.3244 N 0 0 0 0 0 0 2.7090 4.2522 -2.1324 C 0 0 0 0 0 0 1.4168 3.8478 -1.8718 N 0 0 0 0 0 0 0.9992 3.1117 -0.6886 C 0 0 2 0 0 0 1.6471 3.3650 0.1518 H 0 0 0 0 0 0 1.0287 1.6188 -0.8968 C 0 0 0 0 0 0 -0.0683 0.9481 -0.5410 C 0 0 0 0 0 0 -1.1988 1.7717 0.0272 C 0 0 1 0 0 0 -1.2578 1.5815 1.0998 H 0 0 0 0 0 0 -0.7239 3.5091 -0.2404 S 0 0 0 0 0 0 -2.5448 1.4576 -0.6421 C 0 0 0 0 0 0 -2.8908 0.1053 -0.4187 O 0 0 0 0 0 0 2.0785 0.9978 -1.4596 F 0 0 0 0 0 0 6.0301 4.4428 -1.1055 N 0 0 0 0 0 0 -0.3669 4.0261 -3.0902 H 0 0 0 0 0 0 -0.1769 -0.1211 -0.6494 H 0 0 0 0 0 0 -3.3265 2.0992 -0.2323 H 0 0 0 0 0 0 -2.4984 1.6497 -1.7153 H 0 0 0 0 0 0 -3.7401 -0.0615 -0.8017 H 0 0 0 0 0 0 5.9534 3.9677 -0.2173 H 0 0 0 0 0 0 6.9269 4.7838 -1.4126 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 26 1 0 0 0 20 27 1 0 0 0 22 28 1 0 0 0 22 29 1 0 0 0 M END > ZINC03584559 > 12_S_18_11_14_13 > 16_R_18_19_15_17 > -20.9932 > 8.20843e-05 > 1 > 12_S_18_11_14_13 > 16_R_18_19_15_17 > 12_S_18_11_14_13 > 16_R_18_19_15_17 > ZINC03584559-629 $$$$ ZINC03586023 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.8927 0.9624 0.3175 C 0 0 0 0 0 0 0.4061 0.5902 0.2719 C 0 0 0 0 0 0 1.4437 1.5150 0.2763 N 0 0 0 0 0 0 1.1447 2.8864 0.4128 C 0 0 0 0 0 0 2.0393 3.7212 0.4973 O 0 0 0 0 0 0 -0.1725 3.2479 0.4461 N 0 0 0 0 0 0 -1.1567 2.3796 0.4013 C 0 0 0 0 0 0 -2.4048 2.8588 0.4460 N 0 0 0 0 0 0 2.9106 1.1095 0.2817 C 0 0 2 0 0 0 3.2971 1.4956 1.2283 H 0 0 0 0 0 0 3.6640 1.6221 -0.9683 C 0 0 2 0 0 0 3.2079 2.5241 -1.3740 H 0 0 0 0 0 0 3.4380 0.4499 -1.9204 C 0 0 2 0 0 0 2.4190 0.5356 -2.3021 H 0 0 0 0 0 0 3.5063 -0.7688 -0.9969 C 0 0 1 0 0 0 4.5452 -1.0663 -0.8482 H 0 0 0 0 0 0 2.9803 -0.2930 0.2448 O 0 0 0 0 0 0 2.6840 -1.9638 -1.5089 C 0 0 0 0 0 0 2.9967 -3.1229 -0.7608 O 0 0 0 0 0 0 4.3006 0.3705 -3.0490 O 0 0 0 0 0 0 5.1281 1.9549 -0.5860 C 0 0 0 0 0 0 5.7592 0.9114 -0.0481 F 0 0 0 0 0 0 5.8076 2.3311 -1.6695 F 0 0 0 0 0 0 5.1653 2.9603 0.2867 F 0 0 0 0 0 0 -1.6667 0.2092 0.2953 H 0 0 0 0 0 0 0.6087 -0.4688 0.2375 H 0 0 0 0 0 0 -2.5131 3.8602 0.5144 H 0 0 0 0 0 0 -3.2085 2.2522 0.4349 H 0 0 0 0 0 0 1.6142 -1.7600 -1.4730 H 0 0 0 0 0 0 2.9369 -2.1584 -2.5525 H 0 0 0 0 0 0 2.5268 -3.8606 -1.1196 H 0 0 0 0 0 0 5.2058 0.3833 -2.7661 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 M END > ZINC03586023 > 9_S_17_3_11_10 > 11_S_21_9_13_12 > 13_R_20_15_11_14 > 15_S_17_13_18_16 > 16.5103 > 0.000105013 > 1 > 9_S_17_3_11_10 > 11_S_21_9_13_12 > 13_R_20_15_11_14 > 15_S_17_13_18_16 > 9_S_17_3_11_10 > 11_S_21_9_13_12 > 13_R_20_15_11_14 > 15_S_17_13_18_16 > ZINC03586023-630 $$$$ ZINC03586033 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.8213 1.9291 -1.0261 C 0 0 0 0 0 0 -1.5639 1.5253 -0.8131 N 0 0 0 0 0 0 -0.7103 2.3384 -0.1581 C 0 0 0 0 0 0 -1.1682 3.6037 0.2809 C 0 0 0 0 0 0 -2.5209 3.9052 -0.0289 C 0 0 0 0 0 0 -3.3947 3.0866 -0.6792 N 0 0 0 0 0 0 -2.7444 5.1756 0.4610 N 0 0 0 0 0 0 -1.5668 5.5150 1.0992 C 0 0 0 0 0 0 -0.5907 4.6534 0.9814 N 0 0 0 0 0 0 -4.0386 5.9402 0.4309 C 0 0 2 0 0 0 -4.6743 5.4141 1.1449 H 0 0 0 0 0 0 -4.6221 6.0708 -0.9885 C 0 0 2 0 0 0 -4.4536 5.1728 -1.5769 H 0 0 0 0 0 0 -3.7744 7.2230 -1.5244 C 0 0 2 0 0 0 -2.8095 6.8102 -1.8248 H 0 0 0 0 0 0 -3.5760 8.1174 -0.2892 C 0 0 1 0 0 0 -4.3675 8.8676 -0.2451 H 0 0 0 0 0 0 -3.7307 7.2436 0.8355 O 0 0 0 0 0 0 -2.1924 8.7940 -0.2509 C 0 0 0 0 0 0 -2.1636 9.7845 0.7569 O 0 0 0 0 0 0 -4.3271 7.8994 -2.6450 O 0 0 0 0 0 0 -6.1545 6.2843 -0.8941 C 0 0 0 0 0 0 -6.4767 7.3697 -0.1891 F 0 0 0 0 0 0 -6.6971 6.3847 -2.1075 F 0 0 0 0 0 0 -6.7105 5.2260 -0.3017 F 0 0 0 0 0 0 0.5342 1.9034 0.0534 N 0 0 0 0 0 0 -3.4556 1.2257 -1.5488 H 0 0 0 0 0 0 -1.4521 6.4349 1.6597 H 0 0 0 0 0 0 -1.3934 8.0690 -0.0991 H 0 0 0 0 0 0 -1.9960 9.2849 -1.2048 H 0 0 0 0 0 0 -1.3079 10.1867 0.7799 H 0 0 0 0 0 0 -3.7917 8.6462 -2.8694 H 0 0 0 0 0 0 0.8024 0.9876 -0.2672 H 0 0 0 0 0 0 1.1687 2.5002 0.5633 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 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 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 26 33 1 0 0 0 26 34 1 0 0 0 M END > ZINC03586033 > 10_S_18_7_12_11 > 12_S_22_10_14_13 > 14_R_21_16_12_15 > 16_S_18_14_19_17 > 36.4947 > 0.000154533 > 1 > 10_S_18_7_12_11 > 12_S_22_10_14_13 > 14_R_21_16_12_15 > 16_S_18_14_19_17 > 10_S_18_7_12_11 > 12_S_22_10_14_13 > 14_R_21_16_12_15 > 16_S_18_14_19_17 > ZINC03586033-631 $$$$ ZINC03589677 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 0.9082 2.0639 -5.1286 C 0 0 0 0 0 0 1.5541 0.9911 -5.4907 N 0 0 0 0 0 0 2.8723 1.2344 -5.1101 C 0 0 0 0 0 0 4.0587 0.4331 -5.2458 C 0 0 0 0 0 0 4.1956 -0.6859 -5.7363 O 0 0 0 0 0 0 5.1902 1.0655 -4.7294 N 0 0 0 0 0 0 6.0237 0.5108 -4.8222 H 0 0 0 0 0 0 5.1832 2.3258 -4.1488 C 0 0 0 0 0 0 4.1011 3.0659 -4.0185 N 0 0 0 0 0 0 2.9678 2.4755 -4.5134 C 0 0 0 0 0 0 1.6944 3.0075 -4.5104 N 0 0 0 0 0 0 1.3440 4.3132 -3.9815 C 0 0 2 0 0 0 1.9596 5.0726 -4.4678 H 0 0 0 0 0 0 1.5089 4.3875 -2.4891 C 0 0 0 0 0 0 0.3286 4.5921 -1.9342 C 0 0 0 0 0 0 -0.7368 4.6811 -2.9846 C 0 0 1 0 0 0 -1.2263 5.6540 -2.9212 H 0 0 0 0 0 0 -0.0253 4.5560 -4.2300 O 0 0 0 0 0 0 -1.7499 3.5339 -2.8923 C 0 0 0 0 0 0 -2.7522 3.7514 -3.8641 O 0 0 0 0 0 0 0.1194 4.7291 -0.6146 F 0 0 0 0 0 0 6.3342 2.8237 -3.6934 N 0 0 0 0 0 0 -0.1516 2.1879 -5.3063 H 0 0 0 0 0 0 2.4583 4.2867 -1.9848 H 0 0 0 0 0 0 -2.2145 3.5079 -1.9055 H 0 0 0 0 0 0 -1.2696 2.5673 -3.0499 H 0 0 0 0 0 0 -2.3216 3.9748 -4.6781 H 0 0 0 0 0 0 7.2071 2.3238 -3.7526 H 0 0 0 0 0 0 6.3143 3.7444 -3.2794 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 26 1 0 0 0 20 27 1 0 0 0 22 28 1 0 0 0 22 29 1 0 0 0 M END > ZINC03589677 > 12_S_18_11_14_13 > 16_S_18_15_19_17 > -12.564 > 0.000224159 > 1 > 12_S_18_11_14_13 > 16_S_18_15_19_17 > 12_S_18_11_14_13 > 16_S_18_15_19_17 > ZINC03589677-632 $$$$ ZINC03591660 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.4604 0.5648 1.9817 C 0 0 0 0 0 0 -0.7632 1.5067 1.3069 C 0 0 0 0 0 0 -0.5052 2.7447 2.0147 C 0 0 0 0 0 0 -0.9578 2.9250 3.2324 N 0 0 0 0 0 0 -1.6857 1.9906 3.9156 C 0 0 0 0 0 0 -2.0994 2.2493 5.0399 O 0 0 0 0 0 0 -1.9164 0.7447 3.2790 N 0 0 0 0 0 0 -2.7676 -0.3730 3.8747 C 0 0 1 0 0 0 -2.3696 -1.2825 3.4239 H 0 0 0 0 0 0 -2.7964 -0.4977 5.4046 C 0 0 0 0 0 0 -4.1128 0.1784 5.7964 C 0 0 1 0 0 0 -3.9308 1.0703 6.3976 H 0 0 0 0 0 0 -4.7647 0.5948 4.4547 C 0 0 1 0 0 0 -4.5459 1.6471 4.2676 H 0 0 0 0 0 0 -4.0876 -0.1938 3.4829 O 0 0 0 0 0 0 -6.2827 0.3627 4.3511 C 0 0 0 0 0 0 -6.8239 1.0696 3.2480 O 0 0 0 0 0 0 -4.9025 -0.7143 6.5726 O 0 0 0 0 0 0 0.1847 3.7559 1.4705 N 0 0 0 0 0 0 -0.2448 1.3301 -0.1108 C 0 0 0 0 0 0 -1.1924 1.9441 -1.1503 C 0 0 0 0 0 0 -0.5028 1.7542 -2.7806 Cl 0 0 0 0 0 0 -1.6819 -0.3608 1.4707 H 0 0 0 0 0 0 -2.8202 -1.5612 5.6442 H 0 0 0 0 0 0 -1.9058 -0.0784 5.8720 H 0 0 0 0 0 0 -6.5047 -0.7021 4.2714 H 0 0 0 0 0 0 -6.7737 0.7271 5.2543 H 0 0 0 0 0 0 -7.7443 0.8672 3.1840 H 0 0 0 0 0 0 -4.5222 -0.7744 7.4368 H 0 0 0 0 0 0 0.6043 3.6770 0.5584 H 0 0 0 0 0 0 0.3037 4.5884 2.0284 H 0 0 0 0 0 0 -0.1195 0.2660 -0.3131 H 0 0 0 0 0 0 0.7507 1.7661 -0.1950 H 0 0 0 0 0 0 -2.1685 1.4566 -1.1414 H 0 0 0 0 0 0 -1.3512 3.0097 -0.9786 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 1 0 0 0 20 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 M END > ZINC03591660 > 8_R_15_7_10_9 > 11_S_18_13_10_12 > 13_S_15_11_16_14 > -2.53283 > 6.98496e-05 > 1 > 8_R_15_7_10_9 > 11_S_18_13_10_12 > 13_S_15_11_16_14 > 8_R_15_7_10_9 > 11_S_18_13_10_12 > 13_S_15_11_16_14 > ZINC03591660-633 $$$$ ZINC03591663 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.4240 2.6932 2.8282 C 0 0 0 0 0 0 -1.5565 3.4696 2.1295 C 0 0 0 0 0 0 -0.3146 2.8757 1.6269 C 0 0 0 0 0 0 0.5616 3.4678 1.0001 O 0 0 0 0 0 0 -0.1506 1.5246 1.9076 N 0 0 0 0 0 0 0.6819 1.0837 1.5525 H 0 0 0 0 0 0 -1.0378 0.7325 2.6172 C 0 0 0 0 0 0 -0.8012 -0.4598 2.7864 O 0 0 0 0 0 0 -2.1917 1.3536 3.1257 N 0 0 0 0 0 0 -3.1969 0.4885 3.8650 C 0 0 1 0 0 0 -3.4768 -0.2945 3.1563 H 0 0 0 0 0 0 -2.6198 -0.0450 5.1945 C 0 0 0 0 0 0 -3.5273 0.5569 6.2572 C 0 0 1 0 0 0 -2.9577 0.8932 7.1247 H 0 0 0 0 0 0 -4.1584 1.7500 5.5282 C 0 0 1 0 0 0 -3.4340 2.5670 5.5295 H 0 0 0 0 0 0 -4.3094 1.2573 4.2026 O 0 0 0 0 0 0 -5.5044 2.2433 6.0814 C 0 0 0 0 0 0 -5.7484 3.5651 5.6336 O 0 0 0 0 0 0 -4.4959 -0.3837 6.6978 O 0 0 0 0 0 0 -1.8486 4.9283 1.8090 C 0 0 0 0 0 0 -1.0180 5.8985 2.6608 C 0 0 0 0 0 0 -1.4731 7.5795 2.2877 Cl 0 0 0 0 0 0 -3.3415 3.1605 3.1554 H 0 0 0 0 0 0 -2.6111 -1.1352 5.1930 H 0 0 0 0 0 0 -1.5958 0.3050 5.3283 H 0 0 0 0 0 0 -6.3128 1.5753 5.7808 H 0 0 0 0 0 0 -5.4815 2.2519 7.1717 H 0 0 0 0 0 0 -6.6399 3.7962 5.8477 H 0 0 0 0 0 0 -4.0626 -1.0776 7.1735 H 0 0 0 0 0 0 -2.9094 5.1280 1.9629 H 0 0 0 0 0 0 -1.6586 5.1047 0.7491 H 0 0 0 0 0 0 -1.1846 5.7393 3.7267 H 0 0 0 0 0 0 0.0501 5.7935 2.4637 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 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 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC03591663 > 10_R_17_9_12_11 > 13_S_20_15_12_14 > 15_S_17_13_18_16 > -2.41897 > 0.000101344 > 1 > 10_R_17_9_12_11 > 13_S_20_15_12_14 > 15_S_17_13_18_16 > 10_R_17_9_12_11 > 13_S_20_15_12_14 > 15_S_17_13_18_16 > ZINC03591663-634 $$$$ ZINC03595407 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.0829 2.3876 7.2036 C 0 0 0 0 0 0 -2.7822 2.8234 6.1389 N 0 0 0 0 0 0 -2.3892 2.0519 5.1261 C 0 0 0 0 0 0 -2.7181 1.9681 3.7400 C 0 0 0 0 0 0 -2.1036 1.0146 2.9674 N 0 0 0 0 0 0 -1.1900 0.1918 3.5453 C 0 0 0 0 0 0 -0.8448 0.2245 4.8353 N 0 0 0 0 0 0 -1.4327 1.1456 5.6374 C 0 0 0 0 0 0 -1.2523 1.3657 6.9347 N 0 0 0 0 0 0 -0.5603 -0.7379 2.8270 N 0 0 0 0 0 0 -2.4019 0.9391 1.5283 C 0 0 0 0 0 0 -1.4330 1.7739 0.6989 C 0 0 1 0 0 0 -0.2249 1.1657 0.0350 C 0 0 0 0 0 0 -1.3366 1.7315 -0.8237 C 0 0 0 0 0 0 -1.1012 3.0412 -1.5783 C 0 0 0 0 0 0 -0.4280 2.8262 -2.8105 O 0 0 0 0 0 0 -2.2230 0.7769 -1.6223 C 0 0 0 0 0 0 -1.4859 0.2344 -2.6954 O 0 0 0 0 0 0 -1.2297 3.0182 1.2728 F 0 0 0 0 0 0 -3.8846 3.0843 3.1067 Cl 0 0 0 0 0 0 -2.1810 2.8218 8.1923 H 0 0 0 0 0 0 -0.7327 -0.8811 1.8463 H 0 0 0 0 0 0 0.1142 -1.3425 3.2725 H 0 0 0 0 0 0 -3.4191 1.2722 1.3274 H 0 0 0 0 0 0 -2.3892 -0.1002 1.2017 H 0 0 0 0 0 0 -0.1175 0.0836 0.0394 H 0 0 0 0 0 0 0.7086 1.7218 0.0840 H 0 0 0 0 0 0 -2.0567 3.5369 -1.7561 H 0 0 0 0 0 0 -0.4997 3.7177 -0.9692 H 0 0 0 0 0 0 -0.2034 3.6676 -3.1851 H 0 0 0 0 0 0 -2.5871 -0.0445 -1.0082 H 0 0 0 0 0 0 -3.0947 1.3116 -2.0017 H 0 0 0 0 0 0 -0.9817 0.9621 -3.0600 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC03595407 > 12_R_19_11_14_13 > 6.96328 > 9.40573e-05 > 1 > 12_R_19_11_14_13 > 12_R_19_11_14_13 > ZINC03595407-635 $$$$ ZINC03595409 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.5738 1.9491 0.3789 C 0 0 0 0 0 0 3.3854 0.6331 0.5988 N 0 0 0 0 0 0 2.1385 0.4015 0.1963 C 0 0 0 0 0 0 1.3050 -0.7547 0.1499 C 0 0 0 0 0 0 0.0313 -0.6373 -0.3255 N 0 0 0 0 0 0 -0.4091 0.5768 -0.7484 C 0 0 0 0 0 0 0.3258 1.7007 -0.7310 N 0 0 0 0 0 0 1.5980 1.6282 -0.2633 C 0 0 0 0 0 0 2.5091 2.5858 -0.1426 N 0 0 0 0 0 0 -0.8687 -1.7910 -0.4108 C 0 0 0 0 0 0 -1.3888 -2.2473 0.9505 C 0 0 1 0 0 0 -1.6504 -1.2803 2.0823 C 0 0 0 0 0 0 -2.8091 -2.0376 1.4765 C 0 0 0 0 0 0 -3.8327 -1.2573 0.6528 C 0 0 0 0 0 0 -4.6889 -0.5298 1.5048 O 0 0 0 0 0 0 -3.4613 -3.1817 2.2559 C 0 0 0 0 0 0 -4.4090 -2.7095 3.2024 O 0 0 0 0 0 0 -0.7397 -3.4070 1.3408 F 0 0 0 0 0 0 1.7643 -1.9403 0.5809 N 0 0 0 0 0 0 4.5055 2.4552 0.6048 H 0 0 0 0 0 0 -1.4179 0.6702 -1.1263 H 0 0 0 0 0 0 -1.7009 -1.5703 -1.0781 H 0 0 0 0 0 0 -0.3438 -2.6176 -0.8934 H 0 0 0 0 0 0 -1.3266 -1.5707 3.0790 H 0 0 0 0 0 0 -1.6023 -0.2132 1.8767 H 0 0 0 0 0 0 -3.3445 -0.5456 -0.0111 H 0 0 0 0 0 0 -4.4135 -1.9446 0.0365 H 0 0 0 0 0 0 -4.8446 -1.0922 2.2647 H 0 0 0 0 0 0 -3.9426 -3.8693 1.5590 H 0 0 0 0 0 0 -2.6975 -3.7499 2.7887 H 0 0 0 0 0 0 -4.6909 -3.4363 3.7419 H 0 0 0 0 0 0 1.1169 -2.6798 0.8172 H 0 0 0 0 0 0 2.6574 -1.9536 1.0547 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03595409 > 11_R_18_10_13_12 > 36.6691 > 0.000167796 > 1 > 11_R_18_10_13_12 > 11_R_18_10_13_12 > ZINC03595409-636 $$$$ ZINC03595411 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -0.1735 1.0744 -0.6140 C 0 0 0 0 0 0 0.9644 1.7752 -0.5735 N 0 0 0 0 0 0 1.8843 0.8082 -0.1882 C 0 0 0 0 0 0 3.3365 0.8684 0.0489 C 0 0 0 0 0 0 3.9529 -0.2271 0.4130 N 0 0 0 0 0 0 3.2687 -1.4645 0.5895 C 0 0 0 0 0 0 3.8404 -2.4910 0.9436 O 0 0 0 0 0 0 1.9279 -1.5082 0.3594 N 0 0 0 0 0 0 1.4169 -2.3681 0.5072 H 0 0 0 0 0 0 1.2808 -0.3890 -0.0167 C 0 0 0 0 0 0 -0.0687 -0.2321 -0.2880 N 0 0 0 0 0 0 -1.1206 -1.2327 -0.2676 C 0 0 0 0 0 0 -1.2647 -1.9022 1.0871 C 0 0 1 0 0 0 -1.4640 -1.1093 2.3567 C 0 0 0 0 0 0 -2.5814 -1.9821 1.8292 C 0 0 2 0 0 0 -3.4174 -1.4601 1.3671 H 0 0 0 0 0 0 -2.9875 -3.2414 2.5660 C 0 0 0 0 0 0 -4.0420 -2.9366 3.4554 O 0 0 0 0 0 0 -0.4337 -3.0039 1.2021 F 0 0 0 0 0 0 3.9018 2.1087 -0.1467 N 0 0 0 0 0 0 -1.1135 1.5287 -0.8927 H 0 0 0 0 0 0 -2.0621 -0.7526 -0.5361 H 0 0 0 0 0 0 -0.9121 -1.9840 -1.0299 H 0 0 0 0 0 0 -0.9319 -1.4440 3.2449 H 0 0 0 0 0 0 -1.5963 -0.0328 2.2738 H 0 0 0 0 0 0 -3.3134 -3.9936 1.8463 H 0 0 0 0 0 0 -2.1373 -3.6504 3.1146 H 0 0 0 0 0 0 -4.2597 -3.7115 3.9533 H 0 0 0 0 0 0 3.3367 2.8973 -0.4299 H 0 0 0 0 0 0 4.8813 2.3057 -0.0241 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC03595411 > 13_R_19_12_15_14 > 15_R_13_17_14_16 > 15.7204 > 0.00012015 > 1 > 13_R_19_12_15_14 > 15_R_13_17_14_16 > 13_R_19_12_15_14 > 15_R_13_17_14_16 > ZINC03595411-637 $$$$ ZINC03595414 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -3.1885 3.5080 0.0211 C 0 0 0 0 0 0 -2.6040 2.2954 0.0085 N 0 0 0 0 0 0 -1.2943 2.5409 0.0198 C 0 0 0 0 0 0 -0.1196 1.7307 0.0164 C 0 0 0 0 0 0 1.1095 2.3418 0.0389 N 0 0 0 0 0 0 1.1658 3.6988 0.0569 C 0 0 0 0 0 0 0.1012 4.5054 0.0621 N 0 0 0 0 0 0 -1.1327 3.9448 0.0420 C 0 0 0 0 0 0 -2.3223 4.5354 0.0438 N 0 0 0 0 0 0 2.3387 4.3314 0.0797 N 0 0 0 0 0 0 2.3304 1.5212 -0.0084 C 0 0 0 0 0 0 2.8039 1.2822 -1.4332 C 0 0 1 0 0 0 3.7652 2.2029 -2.1447 C 0 0 0 0 0 0 4.2089 0.8149 -1.7393 C 0 0 2 0 0 0 4.8802 0.7574 -0.8843 H 0 0 0 0 0 0 4.4650 -0.2512 -2.7834 C 0 0 0 0 0 0 5.8295 -0.2249 -3.1511 O 0 0 0 0 0 0 1.8068 0.7413 -2.2261 F 0 0 0 0 0 0 -0.3170 0.0079 -0.0066 Cl 0 0 0 0 0 0 -4.2641 3.6449 0.0152 H 0 0 0 0 0 0 3.2179 3.8440 0.1091 H 0 0 0 0 0 0 2.3630 5.3402 0.1049 H 0 0 0 0 0 0 3.1269 1.9822 0.5759 H 0 0 0 0 0 0 2.1674 0.5596 0.4765 H 0 0 0 0 0 0 3.5879 2.3908 -3.2015 H 0 0 0 0 0 0 4.1980 3.0333 -1.5933 H 0 0 0 0 0 0 4.2082 -1.2282 -2.3718 H 0 0 0 0 0 0 3.8355 -0.0826 -3.6588 H 0 0 0 0 0 0 5.9783 -0.8737 -3.8236 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC03595414 > 12_R_18_11_14_13 > 14_R_12_16_13_15 > -10.8261 > 6.465e-05 > 1 > 12_R_18_11_14_13 > 14_R_12_16_13_15 > 12_R_18_11_14_13 > 14_R_12_16_13_15 > ZINC03595414-638 $$$$ 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 > ZINC03595416-639 $$$$ ZINC03595418 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.9372 -1.1904 -1.5460 C 0 0 0 0 0 0 -1.9682 -1.7145 -2.2411 C 0 0 0 0 0 0 -3.3041 -1.4123 -1.7759 C 0 0 0 0 0 0 -3.4953 -0.6596 -0.7136 N 0 0 0 0 0 0 -2.4621 -0.1177 0.0031 C 0 0 0 0 0 0 -2.6646 0.5702 0.9988 O 0 0 0 0 0 0 -1.1497 -0.3841 -0.4352 N 0 0 0 0 0 0 -0.0236 0.2242 0.3586 C 0 0 2 0 0 0 -0.2218 -0.0450 1.3990 H 0 0 0 0 0 0 0.0962 1.7442 0.1470 C 0 0 1 0 0 0 -0.4577 2.3012 0.9046 H 0 0 0 0 0 0 1.6036 1.9446 0.1655 C 0 0 2 0 0 0 1.8820 2.8084 -0.4397 H 0 0 0 0 0 0 2.1146 0.6437 -0.4694 C 0 0 1 0 0 0 3.1150 0.4083 -0.1028 H 0 0 0 0 0 0 1.1888 -0.3531 -0.0354 O 0 0 0 0 0 0 2.1403 0.6881 -2.0110 C 0 0 0 0 0 0 2.8880 -0.4064 -2.4997 O 0 0 0 0 0 0 2.1611 2.1674 1.5847 C 0 0 0 0 0 0 1.6631 3.3783 2.1162 O 0 0 0 0 0 0 -0.3743 2.0862 -1.0592 F 0 0 0 0 0 0 -4.3754 -1.8977 -2.4174 N 0 0 0 0 0 0 -1.7766 -2.4895 -3.3241 F 0 0 0 0 0 0 0.0607 -1.4230 -1.8842 H 0 0 0 0 0 0 1.1389 0.6834 -2.4413 H 0 0 0 0 0 0 2.6280 1.6022 -2.3526 H 0 0 0 0 0 0 2.8795 -0.3880 -3.4452 H 0 0 0 0 0 0 1.8998 1.3404 2.2470 H 0 0 0 0 0 0 3.2506 2.2203 1.5553 H 0 0 0 0 0 0 2.0476 3.5313 2.9686 H 0 0 0 0 0 0 -4.2301 -2.4792 -3.2302 H 0 0 0 0 0 0 -5.2959 -1.6723 -2.0760 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 21 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC03595418 > 8_S_16_7_10_9 > 10_R_21_8_12_11 > 12_S_10_14_19_13 > 14_R_16_17_12_15 > 1.2891 > 0.000102218 > 1 > 8_S_16_7_10_9 > 10_R_21_8_12_11 > 12_S_10_14_19_13 > 14_R_16_17_12_15 > 8_S_16_7_10_9 > 10_R_21_8_12_11 > 12_S_10_14_19_13 > 14_R_16_17_12_15 > ZINC03595418-640 $$$$ ZINC03595419 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.7684 -1.2151 3.1058 C 0 0 0 0 0 0 2.6855 -1.1767 2.2983 C 0 0 0 0 0 0 2.5822 -1.9770 1.1699 N 0 0 0 0 0 0 3.6089 -2.8890 0.8586 C 0 0 0 0 0 0 3.5186 -3.6386 -0.1106 O 0 0 0 0 0 0 4.6985 -2.9154 1.6846 N 0 0 0 0 0 0 4.8127 -2.1458 2.7434 C 0 0 0 0 0 0 5.9287 -2.2632 3.4719 N 0 0 0 0 0 0 1.3780 -1.9603 0.2594 C 0 0 2 0 0 0 1.0273 -2.9947 0.2248 H 0 0 0 0 0 0 1.6904 -1.3855 -1.1371 C 0 0 1 0 0 0 1.9252 -2.1737 -1.8543 H 0 0 0 0 0 0 0.4316 -0.5869 -1.4384 C 0 0 2 0 0 0 0.6579 0.2507 -2.0995 H 0 0 0 0 0 0 0.0219 -0.0893 -0.0457 C 0 0 1 0 0 0 -1.0539 0.0881 -0.0063 H 0 0 0 0 0 0 0.3721 -1.1648 0.8243 O 0 0 0 0 0 0 0.7614 1.1940 0.3868 C 0 0 0 0 0 0 0.1110 1.7637 1.5049 O 0 0 0 0 0 0 -0.6678 -1.4322 -2.1100 C 0 0 0 0 0 0 -0.2449 -1.8497 -3.3922 O 0 0 0 0 0 0 2.7298 -0.5431 -1.0795 F 0 0 0 0 0 0 3.8134 -0.5687 3.9698 H 0 0 0 0 0 0 1.8911 -0.4945 2.5622 H 0 0 0 0 0 0 6.0833 -1.7098 4.2985 H 0 0 0 0 0 0 6.6155 -2.9327 3.1579 H 0 0 0 0 0 0 1.8110 1.0093 0.6153 H 0 0 0 0 0 0 0.7377 1.9288 -0.4191 H 0 0 0 0 0 0 0.5653 2.5553 1.7513 H 0 0 0 0 0 0 -0.9212 -2.3040 -1.5045 H 0 0 0 0 0 0 -1.5799 -0.8432 -2.2178 H 0 0 0 0 0 0 -0.9407 -2.3373 -3.8111 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 22 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC03595419 > 9_S_17_3_11_10 > 11_R_22_9_13_12 > 13_S_11_15_20_14 > 15_R_17_18_13_16 > -6.24537 > 0.000111314 > 1 > 9_S_17_3_11_10 > 11_R_22_9_13_12 > 13_S_11_15_20_14 > 15_R_17_18_13_16 > 9_S_17_3_11_10 > 11_R_22_9_13_12 > 13_S_11_15_20_14 > 15_R_17_18_13_16 > ZINC03595419-641 $$$$ 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 > ZINC03595436-642 $$$$ ZINC03595437 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.4288 -2.9922 3.5949 C 0 0 0 0 0 0 -0.7410 -3.9117 4.3033 C 0 0 0 0 0 0 -0.9235 -5.2991 3.9447 C 0 0 0 0 0 0 -1.7261 -5.6377 2.9607 N 0 0 0 0 0 0 -2.4307 -4.7192 2.2280 C 0 0 0 0 0 0 -3.1537 -5.0752 1.3038 O 0 0 0 0 0 0 -2.2892 -3.3506 2.5618 N 0 0 0 0 0 0 -3.0146 -2.3087 1.8041 C 0 0 2 0 0 0 -3.9408 -2.7464 1.4254 H 0 0 0 0 0 0 -2.2110 -1.8273 0.5726 C 0 0 0 0 0 0 -1.2601 -0.6657 0.9064 C 0 0 2 0 0 0 -0.5264 -1.0172 1.6328 H 0 0 0 0 0 0 -2.0178 0.5543 1.4881 C 0 0 1 0 0 0 -2.5818 1.0305 0.6842 H 0 0 0 0 0 0 -3.0516 0.1180 2.5194 C 0 0 0 0 0 0 -3.4788 -1.1474 2.6737 C 0 0 0 0 0 0 -1.0436 1.5983 2.0727 C 0 0 0 0 0 0 -1.7402 2.7251 2.5765 O 0 0 0 0 0 0 -0.5577 -0.2843 -0.2594 O 0 0 0 0 0 0 -0.2747 -6.2667 4.6045 N 0 0 0 0 0 0 0.0885 -3.5623 5.3028 F 0 0 0 0 0 0 -1.2827 -1.9568 3.8601 H 0 0 0 0 0 0 -2.9170 -1.4859 -0.1866 H 0 0 0 0 0 0 -1.6739 -2.6627 0.1213 H 0 0 0 0 0 0 -3.4582 0.8973 3.1486 H 0 0 0 0 0 0 -4.2222 -1.3716 3.4261 H 0 0 0 0 0 0 -0.3524 1.9322 1.2970 H 0 0 0 0 0 0 -0.4410 1.1613 2.8699 H 0 0 0 0 0 0 -1.1165 3.4123 2.7605 H 0 0 0 0 0 0 -0.1740 -1.0530 -0.6557 H 0 0 0 0 0 0 0.3423 -6.0119 5.3630 H 0 0 0 0 0 0 -0.4210 -7.2278 4.3377 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03595437 > 8_R_7_16_10_9 > 11_R_19_13_10_12 > 13_S_11_17_15_14 > 1.33882 > 0.000111564 > 1 > 8_R_7_16_10_9 > 11_R_19_13_10_12 > 13_S_11_17_15_14 > 8_R_7_16_10_9 > 11_R_19_13_10_12 > 13_S_11_17_15_14 > ZINC03595437-643 $$$$ ZINC03595448 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.3704 3.3614 0.1840 C 0 0 0 0 0 0 1.1588 3.1660 0.0490 C 0 0 2 0 0 0 1.5849 1.6836 -0.0306 C 0 0 1 0 0 0 2.5570 1.6003 -0.5195 H 0 0 0 0 0 0 1.7203 1.2346 1.4253 C 0 0 1 0 0 0 2.6609 0.6974 1.5595 H 0 0 0 0 0 0 1.7363 2.5726 2.1994 C 0 0 2 0 0 0 0.8611 2.7314 2.8355 H 0 0 0 0 0 0 1.8105 3.5811 1.2457 O 0 0 0 0 0 0 2.9302 2.6615 3.1148 N 0 0 0 0 0 0 3.9310 3.6166 2.9593 C 0 0 0 0 0 0 4.9853 3.7219 3.8033 C 0 0 0 0 0 0 5.1068 2.8124 4.9453 C 0 0 0 0 0 0 6.0139 2.8008 5.7759 O 0 0 0 0 0 0 4.0704 1.8872 5.0619 N 0 0 0 0 0 0 4.1200 1.2548 5.8442 H 0 0 0 0 0 0 2.9860 1.7759 4.2042 C 0 0 0 0 0 0 2.1223 0.9254 4.3979 O 0 0 0 0 0 0 5.9156 4.6656 3.5795 F 0 0 0 0 0 0 0.6305 0.3976 1.8053 O 0 0 0 0 0 0 0.6553 0.8368 -0.6771 O 0 0 0 0 0 0 1.7515 3.9839 -1.1185 C 0 0 0 0 0 0 1.3076 5.3291 -1.0842 O 0 0 0 0 0 0 -0.8039 2.7316 0.9598 H 0 0 0 0 0 0 -0.6177 4.3955 0.4246 H 0 0 0 0 0 0 -0.8738 3.1153 -0.7513 H 0 0 0 0 0 0 3.8949 4.3198 2.1404 H 0 0 0 0 0 0 0.7652 0.1774 2.7221 H 0 0 0 0 0 0 0.2246 0.3942 0.0553 H 0 0 0 0 0 0 2.8419 3.9590 -1.0961 H 0 0 0 0 0 0 1.4410 3.5431 -2.0675 H 0 0 0 0 0 0 1.6757 5.7942 -1.8201 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 20 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 M END > ZINC03595448 > 2_S_9_3_22_1 > 3_R_21_2_5_4 > 5_S_20_7_3_6 > 7_S_9_10_5_8 > 8.06806 > 8.1904e-05 > 1 > 2_S_9_3_22_1 > 3_R_21_2_5_4 > 5_S_20_7_3_6 > 7_S_9_10_5_8 > 2_S_9_3_22_1 > 3_R_21_2_5_4 > 5_S_20_7_3_6 > 7_S_9_10_5_8 > ZINC03595448-644 $$$$ ZINC03596126 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.0450 7.0573 1.6477 C 0 0 0 0 0 0 2.3157 5.9306 1.8051 C 0 0 0 0 0 0 2.4724 4.8204 0.9877 N 0 0 0 0 0 0 3.4728 4.8343 -0.0125 C 0 0 0 0 0 0 3.6911 3.8634 -0.7316 O 0 0 0 0 0 0 4.1951 5.9862 -0.1649 N 0 0 0 0 0 0 4.0264 7.0473 0.5892 C 0 0 0 0 0 0 4.8003 8.1100 0.3410 N 0 0 0 0 0 0 1.6677 3.5647 1.2608 C 0 0 1 0 0 0 0.9530 3.8162 2.0456 H 0 0 0 0 0 0 0.9482 2.9849 0.0289 C 0 0 0 0 0 0 1.3315 1.5078 0.0619 C 0 0 2 0 0 0 1.9854 1.3238 1.4381 C 0 0 0 0 0 0 2.5357 2.5937 1.7475 O 0 0 0 0 0 0 2.2243 1.0609 -1.1146 C 0 0 0 0 0 0 2.1375 -0.3544 -1.2608 O 0 0 0 0 0 0 0.1769 0.7056 -0.0548 O 0 0 0 0 0 0 2.8755 7.9016 2.2998 H 0 0 0 0 0 0 1.5852 5.9156 2.6002 H 0 0 0 0 0 0 4.7361 8.9539 0.8863 H 0 0 0 0 0 0 5.4708 8.0260 -0.4087 H 0 0 0 0 0 0 1.2325 3.4812 -0.8974 H 0 0 0 0 0 0 -0.1240 3.1345 0.1584 H 0 0 0 0 0 0 1.2380 1.0812 2.1956 H 0 0 0 0 0 0 2.7435 0.5401 1.4537 H 0 0 0 0 0 0 1.9007 1.5259 -2.0473 H 0 0 0 0 0 0 3.2615 1.3590 -0.9526 H 0 0 0 0 0 0 2.7620 -0.6163 -1.9234 H 0 0 0 0 0 0 0.5290 -0.0819 -0.4721 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 20 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC03596126 > 9_R_14_3_11_10 > 12_R_17_13_15_11 > -12.5188 > 0.000103909 > 1 > 9_R_14_3_11_10 > 12_R_17_13_15_11 > 9_R_14_3_11_10 > 12_R_17_13_15_11 > ZINC03596126-645 $$$$ ZINC03599181 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.2122 -2.0957 2.5231 C 0 0 0 0 0 0 1.0548 -2.8887 1.2305 C 0 0 0 0 0 0 1.0431 -4.1858 1.2999 N 0 0 0 0 0 0 0.8484 -4.9139 0.1214 C 0 0 0 0 0 0 0.8579 -6.3227 0.1736 C 0 0 0 0 0 0 0.6578 -7.0768 -0.9991 C 0 0 0 0 0 0 0.4466 -6.4265 -2.2294 C 0 0 0 0 0 0 0.4355 -5.0213 -2.2900 C 0 0 0 0 0 0 0.6364 -4.2643 -1.1159 C 0 0 0 0 0 0 0.6349 -2.7638 -1.1454 C 0 0 0 0 0 0 0.4269 -2.1684 -2.2062 O 0 0 0 0 0 0 0.8852 -2.1365 0.0330 N 0 0 0 0 0 0 0.9116 -0.6549 0.0466 C 0 0 0 0 0 0 2.3387 -0.1000 -0.0128 C 0 0 0 0 0 0 3.3024 -0.8031 0.2901 O 0 0 0 0 0 0 2.4765 1.1761 -0.3936 N 0 0 0 0 0 0 3.7406 1.7579 -0.4540 N 0 0 0 0 0 0 0.1750 -7.4488 -3.8101 Br 0 0 0 0 0 0 0.2992 -1.5504 2.7597 H 0 0 0 0 0 0 1.4071 -2.7728 3.3556 H 0 0 0 0 0 0 2.0533 -1.4063 2.4786 H 0 0 0 0 0 0 1.0193 -6.8291 1.1145 H 0 0 0 0 0 0 0.6660 -8.1558 -0.9572 H 0 0 0 0 0 0 0.2747 -4.5278 -3.2380 H 0 0 0 0 0 0 0.4150 -0.2517 0.9274 H 0 0 0 0 0 0 0.3430 -0.2317 -0.7831 H 0 0 0 0 0 0 1.6758 1.7372 -0.6483 H 0 0 0 0 0 0 4.3635 1.2006 0.1329 H 0 0 0 0 0 0 4.0941 1.6873 -1.4069 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC03599181 > -31.2501 > 0.000124306 > 1 > ZINC03599181-646 $$$$ ZINC03599183 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.2097 -2.0975 2.5244 C 0 0 0 0 0 0 1.0543 -2.8899 1.2311 C 0 0 0 0 0 0 1.0427 -4.1869 1.3001 N 0 0 0 0 0 0 0.8497 -4.9146 0.1209 C 0 0 0 0 0 0 0.8589 -6.3234 0.1726 C 0 0 0 0 0 0 0.6605 -7.0773 -1.0005 C 0 0 0 0 0 0 0.4511 -6.4268 -2.2313 C 0 0 0 0 0 0 0.4404 -5.0213 -2.2912 C 0 0 0 0 0 0 0.6396 -4.2646 -1.1165 C 0 0 0 0 0 0 0.6382 -2.7640 -1.1454 C 0 0 0 0 0 0 0.4320 -2.1678 -2.2062 O 0 0 0 0 0 0 0.8864 -2.1371 0.0337 N 0 0 0 0 0 0 0.9110 -0.6556 0.0483 C 0 0 0 0 0 0 2.3376 -0.0991 -0.0110 C 0 0 0 0 0 0 3.3016 -0.7993 0.2977 O 0 0 0 0 0 0 2.4745 1.1752 -0.3982 N 0 0 0 0 0 0 3.7379 1.7583 -0.4592 N 0 0 0 0 0 0 0.2072 -7.3532 -3.6651 Cl 0 0 0 0 0 0 0.2956 -1.5541 2.7609 H 0 0 0 0 0 0 1.4055 -2.7748 3.3564 H 0 0 0 0 0 0 2.0495 -1.4065 2.4808 H 0 0 0 0 0 0 1.0189 -6.8301 1.1135 H 0 0 0 0 0 0 0.6688 -8.1563 -0.9576 H 0 0 0 0 0 0 0.2811 -4.5264 -3.2388 H 0 0 0 0 0 0 0.4143 -0.2533 0.9293 H 0 0 0 0 0 0 0.3416 -0.2328 -0.7811 H 0 0 0 0 0 0 1.6735 1.7336 -0.6579 H 0 0 0 0 0 0 4.3602 1.2053 0.1325 H 0 0 0 0 0 0 4.0937 1.6824 -1.4107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC03599183 > -30.6219 > 0.000114908 > 1 > ZINC03599183-647 $$$$ ZINC03600458 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.8397 -2.6635 -1.4839 C 0 0 0 0 0 0 2.5560 -3.7750 -1.1922 C 0 0 0 0 0 0 3.1531 -3.9372 0.1330 C 0 0 0 0 0 0 3.8119 -4.8999 0.5240 O 0 0 0 0 0 0 2.9284 -2.8690 0.9963 N 0 0 0 0 0 0 3.3446 -2.9286 1.9109 H 0 0 0 0 0 0 2.2048 -1.7214 0.7027 C 0 0 0 0 0 0 2.1029 -0.8497 1.5563 O 0 0 0 0 0 0 1.6113 -1.6332 -0.5765 N 0 0 0 0 0 0 0.8709 -0.3893 -1.0312 C 0 0 1 0 0 0 0.5102 -0.5997 -2.0391 H 0 0 0 0 0 0 -0.2795 0.0547 -0.1149 C 0 0 0 0 0 0 -0.0965 1.5642 -0.1002 C 0 0 2 0 0 0 -0.5581 2.0097 -0.9836 H 0 0 0 0 0 0 1.4226 1.7101 -0.2196 C 0 0 1 0 0 0 1.8836 1.5383 0.7535 H 0 0 0 0 0 0 1.7799 0.6627 -1.1213 O 0 0 0 0 0 0 1.8638 3.0673 -0.7926 C 0 0 0 0 0 0 3.2527 3.2516 -0.5993 O 0 0 0 0 0 0 -0.5772 2.1539 1.1054 O 0 0 0 0 0 0 -1.9923 2.3113 1.2054 N 0 3 0 0 0 0 -2.6545 1.9368 0.2627 O 0 0 0 0 0 0 -2.3505 2.8175 2.2415 O 0 5 0 0 0 0 2.7122 -4.7187 -2.1366 F 0 0 0 0 0 0 1.4379 -2.5985 -2.4839 H 0 0 0 0 0 0 -0.1863 -0.3571 0.8875 H 0 0 0 0 0 0 -1.2405 -0.2597 -0.5215 H 0 0 0 0 0 0 1.6140 3.1466 -1.8513 H 0 0 0 0 0 0 1.3429 3.8732 -0.2730 H 0 0 0 0 0 0 3.5158 4.0805 -0.9698 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC03600458 > 10_R_17_9_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > -7.60858 > 7.69982e-05 > 1 > 10_R_17_9_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > 10_R_17_9_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > ZINC03600458-648 $$$$ ZINC03600460 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.1523 -1.0002 -0.1397 C 0 0 0 0 0 0 0.1010 -0.1457 -0.0725 C 0 0 0 0 0 0 1.3507 -0.6759 -0.0446 C 0 0 0 0 0 0 2.5073 0.0940 0.0147 N 0 0 0 0 0 0 2.3960 1.4929 0.0913 C 0 0 0 0 0 0 3.3766 2.2263 0.1808 O 0 0 0 0 0 0 1.1204 2.0310 0.0584 N 0 0 0 0 0 0 1.0377 3.0330 0.1044 H 0 0 0 0 0 0 -0.0627 1.3080 -0.0262 C 0 0 0 0 0 0 -1.1352 1.9081 -0.0512 O 0 0 0 0 0 0 3.8970 -0.5034 0.0725 C 0 0 2 0 0 0 4.3532 -0.0975 0.9791 H 0 0 0 0 0 0 4.6783 -0.2045 -1.2195 C 0 0 0 0 0 0 5.1311 -1.5853 -1.6685 C 0 0 1 0 0 0 6.0633 -1.8660 -1.1744 H 0 0 0 0 0 0 4.0046 -2.4619 -1.1289 C 0 0 2 0 0 0 3.1132 -2.3300 -1.7460 H 0 0 0 0 0 0 3.8025 -1.8938 0.1602 O 0 0 0 0 0 0 4.3660 -3.9483 -0.9970 C 0 0 0 0 0 0 3.1890 -4.7043 -0.7826 O 0 0 0 0 0 0 5.2178 -1.6876 -3.0876 O 0 0 0 0 0 0 6.3820 -1.1178 -3.6856 N 0 3 0 0 0 0 7.1902 -0.6098 -2.9403 O 0 0 0 0 0 0 6.4105 -1.2297 -4.8877 O 0 5 0 0 0 0 -1.7301 -0.7490 -1.0299 H 0 0 0 0 0 0 -0.9210 -2.0646 -0.1740 H 0 0 0 0 0 0 -1.7790 -0.8157 0.7334 H 0 0 0 0 0 0 1.4294 -1.7530 -0.0656 H 0 0 0 0 0 0 4.0152 0.2415 -1.9620 H 0 0 0 0 0 0 5.5027 0.4821 -1.0262 H 0 0 0 0 0 0 4.8327 -4.3004 -1.9184 H 0 0 0 0 0 0 5.0785 -4.1092 -0.1868 H 0 0 0 0 0 0 3.4217 -5.6109 -0.6470 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC03600460 > 11_S_18_4_13_12 > 14_S_21_16_13_15 > 16_R_18_14_19_17 > -28.2723 > 9.1806e-05 > 1 > 11_S_18_4_13_12 > 14_S_21_16_13_15 > 16_R_18_14_19_17 > 11_S_18_4_13_12 > 14_S_21_16_13_15 > 16_R_18_14_19_17 > ZINC03600460-649 $$$$ ZINC03606288 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -1.0590 -0.3741 -1.1659 C 0 0 0 0 0 0 -0.0143 -0.0405 -0.0961 C 0 0 1 0 0 0 -0.3004 -0.5156 0.8440 H 0 0 0 0 0 0 1.4224 -0.4246 -0.5000 C 0 0 1 0 0 0 1.4609 -1.0968 -1.3586 H 0 0 0 0 0 0 2.0711 0.9188 -0.8190 C 0 0 1 0 0 0 1.8280 1.1934 -1.8470 H 0 0 0 0 0 0 1.3286 1.8545 0.1348 C 0 0 2 0 0 0 1.7076 1.7688 1.1548 H 0 0 0 0 0 0 -0.0103 1.3718 0.0883 O 0 0 0 0 0 0 1.3222 3.2864 -0.3056 C 0 0 0 0 0 0 2.2900 4.1533 0.0167 N 0 0 0 0 0 0 2.0865 5.4224 -0.5490 C 0 0 0 0 0 0 0.9652 5.4914 -1.3336 C 0 0 0 0 0 0 0.1094 3.9755 -1.3853 S 0 0 0 0 0 0 3.0088 6.5685 -0.3171 C 0 0 0 0 0 0 2.8928 7.6642 -0.8546 O 0 0 0 0 0 0 3.9767 6.2986 0.5456 N 0 0 0 0 0 0 3.4823 0.8979 -0.6570 O 0 0 0 0 0 0 2.0493 -1.0567 0.6064 O 0 0 0 0 0 0 -0.8294 0.1181 -2.1113 H 0 0 0 0 0 0 -1.1079 -1.4480 -1.3471 H 0 0 0 0 0 0 -2.0501 -0.0447 -0.8531 H 0 0 0 0 0 0 0.6061 6.3549 -1.8746 H 0 0 0 0 0 0 3.9719 5.3682 0.9376 H 0 0 0 0 0 0 4.6524 7.0027 0.7832 H 0 0 0 0 0 0 3.7705 1.7868 -0.5115 H 0 0 0 0 0 0 1.7525 -1.9509 0.6564 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 M END > ZINC03606288 > 2_S_10_4_1_3 > 4_S_20_6_2_5 > 6_S_19_8_4_7 > 8_S_10_11_6_9 > 3.35995 > 3.82353e-05 > 1 > 2_S_10_4_1_3 > 4_S_20_6_2_5 > 6_S_19_8_4_7 > 8_S_10_11_6_9 > 2_S_10_4_1_3 > 4_S_20_6_2_5 > 6_S_19_8_4_7 > 8_S_10_11_6_9 > ZINC03606288-650 $$$$ ZINC03611819 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.2988 -0.3430 0.8394 C 0 0 0 0 0 0 -0.1103 0.0895 0.3904 C 0 0 0 0 0 0 -0.0941 1.5224 0.3413 O 0 0 0 0 0 0 1.1954 1.8983 -0.0054 C 0 0 2 0 0 0 1.3683 1.8679 -1.0828 H 0 0 0 0 0 0 2.0577 0.9378 0.7301 C 0 0 0 0 0 0 3.1282 1.3276 1.4354 C 0 0 0 0 0 0 3.5081 2.6588 1.4776 N 0 0 0 0 0 0 2.6163 3.6921 1.0570 C 0 0 0 0 0 0 2.8349 4.8900 1.1922 O 0 0 0 0 0 0 1.4384 3.3030 0.4075 N 0 0 0 0 0 0 4.7786 2.9804 2.2475 C 0 0 1 0 0 0 5.2865 2.0255 2.3859 H 0 0 0 0 0 0 5.7240 4.0041 1.5917 C 0 0 0 0 0 0 6.1701 4.8075 2.7994 C 0 0 2 0 0 0 6.9785 4.2796 3.3079 H 0 0 0 0 0 0 4.9109 4.8008 3.6777 C 0 0 1 0 0 0 4.1784 5.5102 3.2898 H 0 0 0 0 0 0 4.4366 3.4637 3.5113 O 0 0 0 0 0 0 5.2016 5.0713 5.1638 C 0 0 0 0 0 0 4.0050 5.3078 5.8844 O 0 0 0 0 0 0 6.6046 6.1046 2.4352 O 0 0 0 0 0 0 1.3036 -0.6976 1.8706 H 0 0 0 0 0 0 1.7157 -1.1135 0.1907 H 0 0 0 0 0 0 -0.8905 -0.2691 1.0624 H 0 0 0 0 0 0 -0.3246 -0.2962 -0.6075 H 0 0 0 0 0 0 3.6326 0.6059 2.0604 H 0 0 0 0 0 0 0.8453 4.0260 0.0351 H 0 0 0 0 0 0 6.5445 3.4997 1.0815 H 0 0 0 0 0 0 5.2088 4.6327 0.8685 H 0 0 0 0 0 0 5.7533 4.2427 5.6084 H 0 0 0 0 0 0 5.8266 5.9611 5.2515 H 0 0 0 0 0 0 4.2204 5.5056 6.7819 H 0 0 0 0 0 0 7.2318 6.0365 1.7322 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 11 1 0 0 0 4 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 > ZINC03611819 > 4_R_3_11_6_5 > 12_R_19_8_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 25.696 > 7.84849e-05 > 1 > 4_R_3_11_6_5 > 12_R_19_8_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 4_R_3_11_6_5 > 12_R_19_8_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > ZINC03611819-651 $$$$ ZINC03611833 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.5711 2.2191 0.8443 C 0 0 0 0 0 0 2.7832 2.8213 0.9526 C 0 0 0 0 0 0 3.8259 2.5052 -0.0280 C 0 0 0 0 0 0 4.9596 2.9793 -0.0471 O 0 0 0 0 0 0 3.4619 1.5794 -0.9995 N 0 0 0 0 0 0 4.1605 1.3366 -1.6833 H 0 0 0 0 0 0 2.2282 0.9581 -1.1034 C 0 0 0 0 0 0 2.0133 0.1559 -2.0064 O 0 0 0 0 0 0 1.2557 1.2980 -0.1476 N 0 0 0 0 0 0 -0.0923 0.6139 -0.2302 C 0 0 2 0 0 0 0.1151 -0.4470 -0.3946 H 0 0 0 0 0 0 -0.9548 1.2566 -1.3239 C 0 0 0 0 0 0 -1.8168 2.2084 -0.5234 C 0 0 2 0 0 0 -1.2617 3.1236 -0.3099 H 0 0 0 0 0 0 -2.0354 1.4041 0.7623 C 0 0 1 0 0 0 -2.7759 0.6213 0.5847 H 0 0 0 0 0 0 -0.7629 0.7977 0.9816 O 0 0 0 0 0 0 -2.4244 2.2641 1.9752 C 0 0 0 0 0 0 -2.8595 1.4372 3.0381 O 0 0 0 0 0 0 -3.0220 2.5064 -1.2051 O 0 0 0 0 0 0 3.0863 3.8417 2.0402 C 0 0 0 0 0 0 3.8578 3.2387 3.2227 C 0 0 0 0 0 0 4.0855 4.6255 4.6309 Br 0 0 0 0 0 0 0.8251 2.4790 1.5799 H 0 0 0 0 0 0 -0.3589 1.7357 -2.1010 H 0 0 0 0 0 0 -1.5591 0.4707 -1.7796 H 0 0 0 0 0 0 -1.5931 2.8923 2.2962 H 0 0 0 0 0 0 -3.2471 2.9273 1.7033 H 0 0 0 0 0 0 -3.1131 1.9799 3.7693 H 0 0 0 0 0 0 -2.8230 2.9776 -2.0013 H 0 0 0 0 0 0 3.6472 4.6738 1.6117 H 0 0 0 0 0 0 2.1494 4.2664 2.4014 H 0 0 0 0 0 0 3.3302 2.3940 3.6675 H 0 0 0 0 0 0 4.8515 2.9011 2.9215 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 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 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC03611833 > 10_S_17_9_12_11 > 13_R_20_15_12_14 > 15_S_17_13_18_16 > 2.02398 > 9.99123e-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 > ZINC03611833-652 $$$$ 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 > ZINC03611849-653 $$$$ ZINC03611851 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -4.8602 5.2300 2.6392 C 0 0 0 0 0 0 -4.0168 4.3736 2.4223 C 0 0 0 0 0 0 -3.0343 3.3776 2.1187 C 0 0 0 0 0 0 -2.5929 3.1476 0.8615 C 0 0 0 0 0 0 -1.6440 2.1760 0.5894 N 0 0 0 0 0 0 -1.0944 1.4030 1.6231 C 0 0 0 0 0 0 -0.2438 0.5503 1.4083 O 0 0 0 0 0 0 -1.5403 1.6345 2.8874 N 0 0 0 0 0 0 -1.0883 1.0271 3.5613 H 0 0 0 0 0 0 -2.4701 2.5665 3.1903 C 0 0 0 0 0 0 -2.4692 2.1703 5.2237 H 0 0 0 0 0 0 -1.1400 1.9275 -0.8145 C 0 0 2 0 0 0 -1.1075 0.8422 -0.9481 H 0 0 0 0 0 0 0.2144 2.6083 -1.0951 C 0 0 1 0 0 0 0.9946 1.8464 -1.1353 H 0 0 0 0 0 0 -0.0357 3.3182 -2.4239 C 0 0 2 0 0 0 -0.2033 4.3825 -2.2494 H 0 0 0 0 0 0 -1.3346 2.6732 -2.9313 C 0 0 1 0 0 0 -1.1211 1.7081 -3.3973 H 0 0 0 0 0 0 -2.0442 2.4721 -1.7154 O 0 0 0 0 0 0 -2.1534 3.5652 -3.8762 C 0 0 0 0 0 0 -3.2199 2.8131 -4.4214 O 0 0 0 0 0 0 1.0490 3.1411 -3.3167 O 0 0 0 0 0 0 0.5257 3.5033 -0.1504 F 0 0 0 0 0 0 -5.6012 5.9870 2.7916 H 0 0 0 0 0 0 -2.9948 3.7407 0.0506 H 0 0 0 0 0 0 -2.5327 4.4492 -3.3624 H 0 0 0 0 0 0 -1.5202 3.9086 -4.6961 H 0 0 0 0 0 0 -3.6487 3.3222 -5.0940 H 0 0 0 0 0 0 1.7937 3.6399 -3.0090 H 0 0 0 0 0 0 -2.8527 2.7267 4.4739 N 0 3 0 0 0 0 -3.5513 3.4266 4.6887 H 0 0 0 0 0 0 1 2 3 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 31 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC03611851 > 12_S_20_5_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 25.0324 > 8.95053e-05 > 1 > 12_S_20_5_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_5_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC03611851-654 $$$$ 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 > ZINC03611854-655 $$$$ 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 > ZINC03611855-656 $$$$ ZINC03617661 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.6966 0.3742 0.7351 C 0 0 0 0 0 0 -0.7815 0.0946 -0.4572 C 0 0 0 0 0 0 -1.3237 0.7411 -1.5966 O 0 0 0 0 0 0 -0.5597 0.5428 -2.7459 C 0 0 0 0 0 0 -1.1807 1.2500 -3.8505 N 0 0 0 0 0 0 -2.4570 1.8055 -3.8561 C 0 0 0 0 0 0 -2.6883 2.3911 -5.0745 C 0 0 0 0 0 0 -1.5241 2.1799 -5.8837 C 0 0 0 0 0 0 -0.5931 1.4626 -5.0923 C 0 0 0 0 0 0 0.6462 1.0509 -5.4686 N 0 0 0 0 0 0 0.9106 1.4097 -6.7227 C 0 0 0 0 0 0 0.1403 2.0798 -7.5781 N 0 0 0 0 0 0 -1.0766 2.4808 -7.1862 C 0 0 0 0 0 0 -1.7920 3.1579 -8.0831 N 0 0 0 0 0 0 -3.8993 3.0799 -5.5593 C 0 0 0 0 0 0 -4.2885 3.0352 -6.7190 O 0 0 0 0 0 0 -4.5130 3.8119 -4.6449 N 0 0 0 0 0 0 -2.7028 -0.0029 0.5518 H 0 0 0 0 0 0 -1.3184 -0.1047 1.6384 H 0 0 0 0 0 0 -1.7693 1.4446 0.9285 H 0 0 0 0 0 0 -0.7097 -0.9808 -0.6284 H 0 0 0 0 0 0 0.2237 0.4662 -0.2514 H 0 0 0 0 0 0 0.4517 0.9351 -2.6177 H 0 0 0 0 0 0 -0.5038 -0.5150 -3.0095 H 0 0 0 0 0 0 -3.0961 1.7274 -2.9878 H 0 0 0 0 0 0 1.8800 1.1171 -7.0986 H 0 0 0 0 0 0 -2.7924 3.2159 -7.8993 H 0 0 0 0 0 0 -1.5189 3.0817 -9.0487 H 0 0 0 0 0 0 -4.1287 3.8887 -3.7193 H 0 0 0 0 0 0 -5.3286 4.3299 -4.9284 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC03617661 > -141.331 > 0.000116825 > 1 > ZINC03617661-657 $$$$ ZINC03617711 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 1.0572 -1.4664 0.9928 C 0 0 0 0 0 0 0.8617 -0.1423 0.3408 C 0 0 0 0 0 0 0.7628 -0.0070 -0.9855 N 0 0 0 0 0 0 0.5872 1.3156 -1.3683 N 0 0 0 0 0 0 0.5634 2.1424 -0.3160 C 0 0 0 0 0 0 0.7374 1.3611 1.2468 S 0 0 0 0 0 0 0.3822 3.5414 -0.4080 N 0 0 0 0 0 0 0.3584 4.3315 -1.4952 C 0 0 0 0 0 0 0.5565 3.9539 -2.6472 O 0 0 0 0 0 0 0.0823 5.8164 -1.2330 C 0 0 0 0 0 0 -1.0979 6.0341 -0.3806 N 0 0 0 0 0 0 -1.0790 6.3216 0.9450 C 0 0 0 0 0 0 0.1889 6.2537 2.0281 S 0 0 0 0 0 0 -2.3629 6.6398 1.1796 N 0 0 0 0 0 0 -3.0817 6.5402 0.0151 C 0 0 0 0 0 0 -2.3252 6.1782 -0.9631 N 0 0 0 0 0 0 -2.9050 7.0120 2.4076 N 0 0 0 0 0 0 1.9688 -1.9328 0.6191 H 0 0 0 0 0 0 1.1381 -1.3517 2.0735 H 0 0 0 0 0 0 0.2127 -2.1182 0.7694 H 0 0 0 0 0 0 0.2762 4.0192 0.4742 H 0 0 0 0 0 0 0.9793 6.2774 -0.8182 H 0 0 0 0 0 0 -0.0798 6.3097 -2.1927 H 0 0 0 0 0 0 -4.1509 6.7599 0.0102 H 0 0 0 0 0 0 -2.4102 6.4995 3.1371 H 0 0 0 0 0 0 -2.7162 8.0012 2.5587 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 M END > ZINC03617711 > 3.60312 > 0.000200056 > 1 > ZINC03617711-658 $$$$ ZINC03626315 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.1990 -0.0243 -0.2327 C 0 0 0 0 0 0 -2.3439 1.3001 -0.1142 N 0 0 0 0 0 0 -1.2570 2.0730 0.0802 C 0 0 0 0 0 0 0.0161 1.4640 0.1546 C 0 0 0 0 0 0 0.0203 0.0461 0.0126 C 0 0 0 0 0 0 -1.0746 -0.7446 -0.1857 N 0 0 0 0 0 0 1.3475 -0.3390 0.1170 N 0 0 0 0 0 0 2.0064 0.8617 0.3035 C 0 0 0 0 0 0 1.2997 1.9552 0.3383 N 0 0 0 0 0 0 3.7184 0.9186 0.4780 Cl 0 0 0 0 0 0 1.8687 -1.7010 0.0306 C 0 0 2 0 0 0 1.0149 -2.3752 -0.0587 H 0 0 0 0 0 0 2.6704 -2.1549 1.2667 C 0 0 0 0 0 0 3.9924 -2.7156 0.7277 C 0 0 0 0 0 0 3.7286 -3.0488 -0.7451 C 0 0 1 0 0 0 3.1951 -4.0003 -0.7927 H 0 0 0 0 0 0 2.7687 -1.9442 -1.1918 C 0 0 0 0 0 0 5.0002 -3.1438 -1.6020 C 0 0 0 0 0 0 5.7836 -4.2307 -1.1566 O 0 0 0 0 0 0 -1.4371 3.3908 0.1934 N 0 0 0 0 0 0 -3.1120 -0.5843 -0.3865 H 0 0 0 0 0 0 2.8460 -1.3585 1.9904 H 0 0 0 0 0 0 2.1197 -2.9373 1.7910 H 0 0 0 0 0 0 4.3387 -3.5841 1.2896 H 0 0 0 0 0 0 4.7689 -1.9531 0.8017 H 0 0 0 0 0 0 2.1936 -2.2300 -2.0735 H 0 0 0 0 0 0 3.3339 -1.0494 -1.4518 H 0 0 0 0 0 0 4.7406 -3.2976 -2.6505 H 0 0 0 0 0 0 5.5817 -2.2223 -1.5423 H 0 0 0 0 0 0 6.5724 -4.2762 -1.6764 H 0 0 0 0 0 0 -0.6315 3.9810 0.3416 H 0 0 0 0 0 0 -2.3684 3.7700 0.1345 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03626315 > 11_R_7_17_13_12 > 15_S_18_17_14_16 > 4.88765 > 9.66416e-05 > 1 > 11_R_7_17_13_12 > 15_S_18_17_14_16 > 11_R_7_17_13_12 > 15_S_18_17_14_16 > ZINC03626315-659 $$$$ ZINC03627289 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 4.3139 6.4169 -1.4315 C 0 0 0 0 0 0 4.2964 5.0392 -0.7438 C 0 0 1 0 0 0 5.1572 4.4539 -1.0688 H 0 0 0 0 0 0 4.2518 5.1031 0.7912 C 0 0 0 0 0 0 2.9910 4.3244 1.1355 C 0 0 0 0 0 0 2.6289 4.1310 2.2951 O 0 0 0 0 0 0 2.3810 3.8832 0.0310 N 0 0 0 0 0 0 3.0329 4.2488 -1.0782 C 0 0 0 0 0 0 2.7007 3.9918 -2.2344 O 0 0 0 0 0 0 1.1400 3.1963 0.0324 C 0 0 0 0 0 0 1.1202 1.7853 0.1188 C 0 0 0 0 0 0 -0.1105 1.1005 0.1257 C 0 0 0 0 0 0 -1.3121 1.8285 0.0421 C 0 0 0 0 0 0 -1.3019 3.2326 -0.0420 C 0 0 0 0 0 0 -0.0747 3.9204 -0.0479 C 0 0 0 0 0 0 -0.0788 5.6468 -0.1456 Cl 0 0 0 0 0 0 -2.8678 0.9508 0.0781 S 0 0 0 0 0 0 -3.9520 1.9210 0.2759 O 0 0 0 0 0 0 -2.9031 -0.0267 -1.0163 O 0 0 0 0 0 0 -2.7631 0.0626 1.5224 N 0 0 0 0 0 0 3.4289 7.0038 -1.1801 H 0 0 0 0 0 0 5.1920 6.9926 -1.1385 H 0 0 0 0 0 0 4.3380 6.3102 -2.5173 H 0 0 0 0 0 0 5.1219 4.6311 1.2477 H 0 0 0 0 0 0 4.1676 6.1225 1.1686 H 0 0 0 0 0 0 2.0421 1.2250 0.1812 H 0 0 0 0 0 0 -0.1470 0.0223 0.1925 H 0 0 0 0 0 0 -2.2331 3.7766 -0.1013 H 0 0 0 0 0 0 -2.9147 0.6955 2.3045 H 0 0 0 0 0 0 -3.4827 -0.6567 1.5015 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC03627289 > 2_S_8_4_1_3 > -21.6271 > 7.17094e-05 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC03627289-660 $$$$ ZINC03627297 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 4.2094 6.5493 -1.3069 C 0 0 0 0 0 0 4.2548 5.1008 -0.7864 C 0 0 1 0 0 0 5.0921 4.5717 -1.2428 H 0 0 0 0 0 0 4.3294 4.9831 0.7438 C 0 0 0 0 0 0 3.1035 4.1507 1.0889 C 0 0 0 0 0 0 2.8332 3.8216 2.2431 O 0 0 0 0 0 0 2.4136 3.8292 -0.0096 N 0 0 0 0 0 0 2.9756 4.3334 -1.1146 C 0 0 0 0 0 0 2.5682 4.1951 -2.2673 O 0 0 0 0 0 0 1.1765 3.1358 0.0056 C 0 0 0 0 0 0 1.1338 1.7476 0.2705 C 0 0 0 0 0 0 -0.1051 1.0767 0.2815 C 0 0 0 0 0 0 -1.2889 1.7958 0.0271 C 0 0 0 0 0 0 -1.2545 3.1788 -0.2283 C 0 0 0 0 0 0 -0.0188 3.8487 -0.2376 C 0 0 0 0 0 0 0.0218 5.1840 -0.4610 F 0 0 0 0 0 0 -2.8562 0.9403 0.0700 S 0 0 0 0 0 0 -3.9346 1.9355 0.1214 O 0 0 0 0 0 0 -2.8528 -0.1364 -0.9275 O 0 0 0 0 0 0 -2.8348 0.1924 1.5954 N 0 0 0 0 0 0 3.3428 7.0889 -0.9216 H 0 0 0 0 0 0 5.1038 7.1007 -1.0167 H 0 0 0 0 0 0 4.1494 6.5699 -2.3963 H 0 0 0 0 0 0 5.2349 4.4734 1.0729 H 0 0 0 0 0 0 4.2697 5.9498 1.2444 H 0 0 0 0 0 0 2.0422 1.1960 0.4665 H 0 0 0 0 0 0 -0.1610 0.0160 0.4818 H 0 0 0 0 0 0 -2.1701 3.7208 -0.4122 H 0 0 0 0 0 0 -3.0164 0.8980 2.3056 H 0 0 0 0 0 0 -3.5619 -0.5195 1.6062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC03627297 > 2_S_8_4_1_3 > -25.5508 > 6.69863e-05 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC03627297-661 $$$$ ZINC03628961 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 9.3058 2.1388 -0.3750 C 0 0 0 0 0 0 8.0343 1.5618 -0.1395 O 0 0 0 0 0 0 6.9452 2.3527 -0.0874 C 0 0 0 0 0 0 7.0115 3.5739 -0.2401 O 0 0 0 0 0 0 5.7126 1.5997 0.1654 C 0 0 0 0 0 0 4.4354 2.1000 0.2301 C 0 0 0 0 0 0 3.6555 0.9837 0.4922 N 0 0 0 0 0 0 4.4189 -0.1304 0.5880 N 0 0 0 0 0 0 5.6474 0.2194 0.3882 N 0 0 0 0 0 0 2.2529 0.8938 0.6549 C 0 0 0 0 0 0 1.4519 -0.1285 0.0592 C 0 0 0 0 0 0 0.1973 0.0290 0.3865 N 0 0 0 0 0 0 0.1847 1.1704 1.2044 O 0 0 0 0 0 0 1.4813 1.6898 1.3557 N 0 0 0 0 0 0 1.8552 -1.1783 -0.7801 N 0 0 0 0 0 0 3.9097 3.4359 0.0500 C 0 0 0 0 0 0 3.4558 4.3026 1.0105 C 0 0 0 0 0 0 2.9984 5.5403 0.4710 C 0 0 0 0 0 0 3.1135 5.5983 -0.8933 C 0 0 0 0 0 0 3.7887 4.1306 -1.5447 S 0 0 0 0 0 0 10.0698 1.3616 -0.3855 H 0 0 0 0 0 0 9.3275 2.6520 -1.3372 H 0 0 0 0 0 0 9.5584 2.8551 0.4078 H 0 0 0 0 0 0 1.1777 -1.8343 -1.1381 H 0 0 0 0 0 0 2.8220 -1.3145 -1.0388 H 0 0 0 0 0 0 3.4322 4.0915 2.0699 H 0 0 0 0 0 0 2.6078 6.3313 1.0951 H 0 0 0 0 0 0 2.8487 6.4096 -1.5559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 M END > ZINC03628961 > 23.2504 > 9.18303e-05 > 1 > ZINC03628961-662 $$$$ ZINC03629276 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.3866 1.6764 0.5991 C 0 0 0 0 0 0 2.2133 0.6739 0.4929 N 0 0 0 0 0 0 1.4231 -0.3754 0.0337 C 0 0 0 0 0 0 1.7500 -1.7439 -0.2635 C 0 0 0 0 0 0 2.8321 -2.3237 -0.1964 O 0 0 0 0 0 0 0.6399 -2.4770 -0.6837 N 0 0 0 0 0 0 0.8622 -3.4349 -0.8927 H 0 0 0 0 0 0 -0.6401 -1.9554 -0.8007 C 0 0 0 0 0 0 -0.9480 -0.7030 -0.5319 N 0 0 0 0 0 0 0.1206 0.0530 -0.1253 C 0 0 0 0 0 0 0.0973 1.3928 0.2081 N 0 0 0 0 0 0 -1.1107 2.2760 0.2171 C 0 0 2 0 0 0 -1.7783 1.8181 0.9485 H 0 0 0 0 0 0 -1.7076 2.4328 -1.1775 C 0 0 0 0 0 0 -0.8255 3.5038 -1.7942 C 0 0 0 0 0 0 -0.2458 4.2694 -0.5833 C 0 0 2 0 0 0 0.8438 4.2314 -0.6254 H 0 0 0 0 0 0 -0.7188 3.5635 0.5708 O 0 0 0 0 0 0 -0.7085 5.7316 -0.4683 C 0 0 0 0 0 0 0.0938 6.4125 0.4776 O 0 0 0 0 0 0 0.1631 2.9284 -2.4805 F 0 0 0 0 0 0 -1.5421 4.2658 -2.6231 F 0 0 0 0 0 0 -1.6215 -2.7622 -1.2087 N 0 0 0 0 0 0 1.6982 2.6459 0.9671 H 0 0 0 0 0 0 -1.7351 1.5004 -1.7395 H 0 0 0 0 0 0 -2.7275 2.7996 -1.0615 H 0 0 0 0 0 0 -0.5922 6.2395 -1.4267 H 0 0 0 0 0 0 -1.7623 5.7889 -0.1931 H 0 0 0 0 0 0 -0.2266 7.2963 0.5756 H 0 0 0 0 0 0 -1.4707 -3.7320 -1.4372 H 0 0 0 0 0 0 -2.5485 -2.3701 -1.2842 H 0 0 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 23 30 1 0 0 0 23 31 1 0 0 0 M END > ZINC03629276 > 12_S_18_11_14_13 > 16_R_18_15_19_17 > 2.3787 > 9.30925e-05 > 1 > 12_S_18_11_14_13 > 16_R_18_15_19_17 > 12_S_18_11_14_13 > 16_R_18_15_19_17 > ZINC03629276-663 $$$$ ZINC03639193 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 5.9132 5.8167 -1.3384 C 0 0 0 0 0 0 4.9906 4.8239 -2.0457 C 0 0 0 0 0 0 5.7396 3.7167 -2.4050 O 0 0 0 0 0 0 5.0263 2.5635 -1.9934 C 0 0 1 0 0 0 4.8563 1.8679 -2.8158 H 0 0 0 0 0 0 5.6865 1.8864 -0.7861 C 0 0 1 0 0 0 6.2554 2.6247 -0.2173 H 0 0 0 0 0 0 4.6045 1.4287 0.0146 O 0 0 0 0 0 0 3.5300 2.3002 -0.1283 C 0 0 1 0 0 0 3.4810 2.9646 0.7358 H 0 0 0 0 0 0 3.7235 3.0909 -1.4352 C 0 0 1 0 0 0 2.8847 3.0041 -2.1267 H 0 0 0 0 0 0 4.0016 4.4471 -1.1561 O 0 0 0 0 0 0 2.2668 1.4695 -0.1037 N 0 0 0 0 0 0 1.4032 1.5365 0.9838 C 0 0 0 0 0 0 0.2889 0.7750 1.0960 C 0 0 0 0 0 0 -0.0510 -0.1885 0.0477 C 0 0 0 0 0 0 -1.0341 -0.9275 0.0265 O 0 0 0 0 0 0 0.8611 -0.2403 -1.0039 N 0 0 0 0 0 0 0.6715 -0.9079 -1.7332 H 0 0 0 0 0 0 2.0100 0.5294 -1.1217 C 0 0 0 0 0 0 2.7480 0.3735 -2.0882 O 0 0 0 0 0 0 -0.4915 0.9123 2.1815 F 0 0 0 0 0 0 6.5556 0.6821 -1.1589 C 0 0 0 0 0 0 7.1992 0.2223 0.0106 O 0 0 0 0 0 0 4.3414 5.4127 -3.3050 C 0 0 0 0 0 0 6.7160 6.1229 -2.0095 H 0 0 0 0 0 0 5.3498 6.6982 -1.0319 H 0 0 0 0 0 0 6.3517 5.3525 -0.4549 H 0 0 0 0 0 0 1.6105 2.2217 1.7923 H 0 0 0 0 0 0 5.9549 -0.1149 -1.6003 H 0 0 0 0 0 0 7.3122 0.9692 -1.8906 H 0 0 0 0 0 0 6.5226 0.0370 0.6475 H 0 0 0 0 0 0 3.7087 4.6720 -3.7936 H 0 0 0 0 0 0 3.7323 6.2774 -3.0405 H 0 0 0 0 0 0 5.1140 5.7265 -4.0074 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 21 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 16 23 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 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 26 35 1 0 0 0 26 36 1 0 0 0 M END > ZINC03639193 > 4_S_3_11_6_5 > 6_S_8_4_24_7 > 9_S_8_14_11_10 > 11_S_13_9_4_12 > -16.9805 > 4.84676e-05 > 1 > 4_S_3_11_6_5 > 6_S_8_4_24_7 > 9_S_8_14_11_10 > 11_S_13_9_4_12 > 4_S_3_11_6_5 > 6_S_8_4_24_7 > 9_S_8_14_11_10 > 11_S_13_9_4_12 > ZINC03639193-664 $$$$ ZINC03643203 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.5441 2.3968 4.6332 C 0 0 0 0 0 0 -0.1307 1.8640 4.3177 C 0 0 1 0 0 0 0.5512 2.6289 4.6919 H 0 0 0 0 0 0 0.1940 0.5490 5.0766 C 0 0 0 0 0 0 0.5687 -0.5211 4.0297 C 0 0 0 0 0 0 -0.0407 0.0099 2.7315 C 0 0 1 0 0 0 0.1717 1.5626 2.8129 C 0 0 1 0 0 0 -0.7448 2.2087 1.7538 C 0 0 0 0 0 0 -0.2195 1.7311 0.3807 C 0 0 2 0 0 0 -0.8661 2.1640 -0.3837 H 0 0 0 0 0 0 -0.2484 0.1640 0.1952 C 0 0 2 0 0 0 0.2833 -0.7008 1.3756 C 0 0 1 0 0 0 1.7760 -0.8696 1.0066 C 0 0 0 0 0 0 1.7875 -0.8000 -0.4179 O 0 0 0 0 0 0 0.6607 -0.3027 -0.9385 C 0 0 0 0 0 0 0.3481 -0.2325 -2.1257 O 0 0 0 0 0 0 -0.2819 -2.1620 1.3545 C 0 0 0 0 0 0 -1.5914 -0.1511 -0.1408 O 0 0 0 0 0 0 1.0595 2.3111 0.1325 O 0 0 0 0 0 0 2.0311 2.3489 1.0584 C 0 0 0 0 0 0 3.2115 2.5656 0.7941 O 0 0 0 0 0 0 1.5967 2.1753 2.5253 C 0 0 2 0 0 0 1.5546 3.2099 2.8685 H 0 0 0 0 0 0 2.6716 1.6028 3.2465 O 0 0 0 0 0 0 -1.4329 -0.2527 2.9155 O 0 0 0 0 0 0 -1.6587 2.5710 5.7034 H 0 0 0 0 0 0 -1.7354 3.3451 4.1317 H 0 0 0 0 0 0 -2.3252 1.6972 4.3368 H 0 0 0 0 0 0 -0.6750 0.2123 5.6436 H 0 0 0 0 0 0 1.0050 0.6885 5.7920 H 0 0 0 0 0 0 0.1979 -1.5087 4.3075 H 0 0 0 0 0 0 1.6515 -0.6055 3.9452 H 0 0 0 0 0 0 -0.7132 3.2970 1.8179 H 0 0 0 0 0 0 -1.7942 1.9395 1.8722 H 0 0 0 0 0 0 2.4260 -0.1133 1.4292 H 0 0 0 0 0 0 2.1713 -1.8291 1.3416 H 0 0 0 0 0 0 -0.0066 -2.6978 0.4455 H 0 0 0 0 0 0 0.1053 -2.7417 2.1923 H 0 0 0 0 0 0 -1.3692 -2.2117 1.4130 H 0 0 0 0 0 0 -1.6403 -0.0772 -1.0889 H 0 0 0 0 0 0 3.4614 2.0085 2.9050 H 0 0 0 0 0 0 -1.8530 -0.2562 2.0615 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 7 1 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 31 1 0 0 0 5 32 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 22 1 0 0 0 7 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 19 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03643203 > 2_S_7_4_1_3 > 6_R_25_12_7_5 > 7_S_6_22_2_8 > 9_R_19_11_8_10 > 11_R_18_15_9_12 > 12_S_11_6_13_17 > 22_R_24_20_7_23 > 90.9963 > 0.000107117 > 1 > 2_S_7_4_1_3 > 6_R_25_12_7_5 > 7_S_6_22_2_8 > 9_R_19_11_8_10 > 11_R_18_15_9_12 > 12_S_11_6_13_17 > 22_R_24_20_7_23 > 2_S_7_4_1_3 > 6_R_25_12_7_5 > 7_S_6_22_2_8 > 9_R_19_11_8_10 > 11_R_18_15_9_12 > 12_S_11_6_13_17 > 22_R_24_20_7_23 > ZINC03643203-665 $$$$ 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 > ZINC03646864-666 $$$$ 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 > ZINC03646905-667 $$$$ ZINC03646908 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.3591 -0.4314 0.1021 C 0 0 0 0 0 0 0.3100 1.3591 -0.1653 S 0 0 0 0 0 0 2.0077 1.8248 -0.0591 C 0 0 0 0 0 0 2.4043 3.1041 -0.1930 C 0 0 0 0 0 0 3.8060 3.4708 -0.0975 C 0 0 0 0 0 0 4.1095 4.9148 0.2077 C 0 0 0 0 0 0 3.2291 5.7635 0.3541 O 0 0 0 0 0 0 5.4105 5.2478 0.3158 N 0 0 0 0 0 0 5.6196 6.2042 0.5413 H 0 0 0 0 0 0 6.4570 4.4148 0.1755 C 0 0 0 0 0 0 7.6123 4.7997 0.3199 O 0 0 0 0 0 0 6.1173 3.0794 -0.1736 N 0 0 0 0 0 0 4.7786 2.6327 -0.2707 N 0 0 0 0 0 0 7.1889 2.0179 -0.1984 C 0 0 2 0 0 0 8.1440 2.5312 -0.3313 H 0 0 0 0 0 0 6.9423 0.9720 -1.2947 C 0 0 0 0 0 0 6.3504 -0.1832 -0.5102 C 0 0 2 0 0 0 5.2771 -0.0403 -0.3775 H 0 0 0 0 0 0 7.0741 -0.0519 0.8358 C 0 0 1 0 0 0 8.0883 -0.4473 0.7491 H 0 0 0 0 0 0 7.1371 1.3596 1.0302 O 0 0 0 0 0 0 6.3215 -0.7020 2.0079 C 0 0 0 0 0 0 7.1703 -0.8350 3.1339 O 0 0 0 0 0 0 6.5987 -1.4145 -1.1622 O 0 0 0 0 0 0 0.9638 -0.9152 -0.6650 H 0 0 0 0 0 0 0.7842 -0.6592 1.0796 H 0 0 0 0 0 0 -0.6487 -0.8445 0.0591 H 0 0 0 0 0 0 2.7090 1.0212 0.1208 H 0 0 0 0 0 0 1.6714 3.8808 -0.3633 H 0 0 0 0 0 0 6.3099 1.3482 -2.0994 H 0 0 0 0 0 0 7.9115 0.6966 -1.7136 H 0 0 0 0 0 0 5.4333 -0.1236 2.2645 H 0 0 0 0 0 0 5.9882 -1.6998 1.7192 H 0 0 0 0 0 0 6.6722 -1.1859 3.8556 H 0 0 0 0 0 0 6.1711 -1.4081 -2.0053 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 28 1 0 0 0 4 5 1 0 0 0 4 29 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 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 30 1 0 0 0 16 31 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 > ZINC03646908 > 14_S_21_12_16_15 > 17_R_24_19_16_18 > 19_S_21_17_22_20 > 42.245 > 0.000101278 > 1 > 14_S_21_12_16_15 > 17_R_24_19_16_18 > 19_S_21_17_22_20 > 14_S_21_12_16_15 > 17_R_24_19_16_18 > 19_S_21_17_22_20 > ZINC03646908-668 $$$$ ZINC03646911 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.6384 0.8983 1.3938 C 0 0 0 0 0 0 0.2954 1.9546 1.9534 C 0 0 2 0 0 0 -0.0151 2.9467 1.6224 H 0 0 0 0 0 0 1.6293 1.5720 1.3007 C 0 0 1 0 0 0 2.0544 0.7039 1.8088 H 0 0 0 0 0 0 1.2354 1.1997 -0.0178 O 0 0 0 0 0 0 -0.0417 0.6396 0.0028 C 0 0 2 0 0 0 -0.0080 -0.4262 -0.2346 H 0 0 0 0 0 0 -0.8329 1.3137 -1.0898 N 0 0 0 0 0 0 -0.9638 0.6819 -2.3567 C 0 0 0 0 0 0 -0.5925 -0.4652 -2.5790 O 0 0 0 0 0 0 -1.5543 1.4310 -3.3049 N 0 0 0 0 0 0 -1.6806 1.0040 -4.2056 H 0 0 0 0 0 0 -1.9674 2.7058 -3.1673 C 0 0 0 0 0 0 -2.5001 3.3012 -4.1043 O 0 0 0 0 0 0 -1.7426 3.3464 -1.8230 C 0 0 0 0 0 0 -1.2043 2.6604 -0.8650 N 0 0 0 0 0 0 -2.1676 4.7260 -1.6819 C 0 0 0 0 0 0 -1.6380 5.5182 -0.7327 C 0 0 0 0 0 0 -2.1155 7.1640 -0.5431 Cl 0 0 0 0 0 0 2.6404 2.7281 1.2346 C 0 0 0 0 0 0 3.9323 2.2425 0.9168 O 0 0 0 0 0 0 0.3284 1.9003 3.3671 O 0 0 0 0 0 0 -1.6873 1.1934 1.3541 H 0 0 0 0 0 0 -0.5596 -0.0279 1.9653 H 0 0 0 0 0 0 -2.9110 5.1198 -2.3610 H 0 0 0 0 0 0 -0.8853 5.1840 -0.0314 H 0 0 0 0 0 0 2.3244 3.4778 0.5085 H 0 0 0 0 0 0 2.6960 3.2197 2.2070 H 0 0 0 0 0 0 4.5286 2.9724 0.8540 H 0 0 0 0 0 0 -0.5280 2.1159 3.7049 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 M END > ZINC03646911 > 2_R_23_4_1_3 > 4_S_6_2_21_5 > 7_S_6_9_1_8 > 38.0129 > 0.000115639 > 1 > 2_R_23_4_1_3 > 4_S_6_2_21_5 > 7_S_6_9_1_8 > 2_R_23_4_1_3 > 4_S_6_2_21_5 > 7_S_6_9_1_8 > ZINC03646911-669 $$$$ ZINC03646915 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.6313 0.8986 1.3927 C 0 0 0 0 0 0 0.3038 1.9506 1.9583 C 0 0 2 0 0 0 -0.0066 2.9448 1.6334 H 0 0 0 0 0 0 1.6367 1.5716 1.3016 C 0 0 1 0 0 0 2.0595 0.6963 1.7995 H 0 0 0 0 0 0 1.2388 1.2162 -0.0201 O 0 0 0 0 0 0 -0.0334 0.6452 0.0010 C 0 0 2 0 0 0 0.0100 -0.4202 -0.2363 H 0 0 0 0 0 0 -0.8307 1.3134 -1.0905 N 0 0 0 0 0 0 -0.9676 0.6759 -2.3541 C 0 0 0 0 0 0 -0.5956 -0.4715 -2.5735 O 0 0 0 0 0 0 -1.5642 1.4203 -3.3021 N 0 0 0 0 0 0 -1.6947 0.9893 -4.2005 H 0 0 0 0 0 0 -1.9783 2.6950 -3.1675 C 0 0 0 0 0 0 -2.5163 3.2866 -4.1037 O 0 0 0 0 0 0 -1.7474 3.3410 -1.8274 C 0 0 0 0 0 0 -1.2028 2.6606 -0.8691 N 0 0 0 0 0 0 -2.1726 4.7197 -1.6903 C 0 0 0 0 0 0 -1.6331 5.5095 -0.7463 C 0 0 0 0 0 0 -2.2586 7.3807 -0.6267 Br 0 0 0 0 0 0 2.6515 2.7250 1.2481 C 0 0 0 0 0 0 3.9408 2.2387 0.9208 O 0 0 0 0 0 0 0.3385 1.8875 3.3715 O 0 0 0 0 0 0 -1.6795 1.1961 1.3533 H 0 0 0 0 0 0 -0.5552 -0.0306 1.9598 H 0 0 0 0 0 0 -2.9204 5.1137 -2.3644 H 0 0 0 0 0 0 -0.8767 5.2439 -0.0205 H 0 0 0 0 0 0 2.3368 3.4853 0.5326 H 0 0 0 0 0 0 2.7113 3.2035 2.2267 H 0 0 0 0 0 0 4.5413 2.9663 0.8720 H 0 0 0 0 0 0 -0.5181 2.0974 3.7123 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 M END > ZINC03646915 > 2_R_23_4_1_3 > 4_S_6_2_21_5 > 7_S_6_9_1_8 > 36.2704 > 5.24654e-05 > 1 > 2_R_23_4_1_3 > 4_S_6_2_21_5 > 7_S_6_9_1_8 > 2_R_23_4_1_3 > 4_S_6_2_21_5 > 7_S_6_9_1_8 > ZINC03646915-670 $$$$ 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 > ZINC03646944-671 $$$$ ZINC03646945 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -3.1437 3.9184 -3.6704 C 0 0 0 0 0 0 -1.9640 3.6011 -3.6907 C 0 0 0 0 0 0 -0.5872 3.2110 -3.6610 C 0 0 0 0 0 0 -0.0490 2.5614 -2.5986 C 0 0 0 0 0 0 1.2849 2.1678 -2.5387 N 0 0 0 0 0 0 2.1245 2.4450 -3.6452 C 0 0 0 0 0 0 3.3082 2.1210 -3.6986 O 0 0 0 0 0 0 1.5618 3.1126 -4.7224 N 0 0 0 0 0 0 2.1650 3.3071 -5.5045 H 0 0 0 0 0 0 0.2410 3.5324 -4.8266 C 0 0 0 0 0 0 -0.1170 4.1148 -5.8494 O 0 0 0 0 0 0 1.8788 1.4509 -1.4143 C 0 0 2 0 0 0 2.8883 1.8571 -1.3145 H 0 0 0 0 0 0 1.9814 -0.0675 -1.6607 C 0 0 0 0 0 0 0.6522 -0.7797 -1.3715 C 0 0 2 0 0 0 -0.0818 -0.4927 -2.1261 H 0 0 0 0 0 0 0.1252 -0.4017 0.0370 C 0 0 1 0 0 0 0.8289 -0.7465 0.7979 H 0 0 0 0 0 0 -0.0051 1.0163 0.0920 O 0 0 0 0 0 0 1.2236 1.7234 -0.0411 C 0 0 0 0 0 0 -1.2814 -0.9606 0.3299 C 0 0 0 0 0 0 -1.5374 -0.9472 1.7222 O 0 0 0 0 0 0 0.9005 -2.1694 -1.4795 O 0 0 0 0 0 0 -4.1716 4.2055 -3.6663 H 0 0 0 0 0 0 -0.7065 2.3487 -1.7709 H 0 0 0 0 0 0 2.7463 -0.4704 -0.9950 H 0 0 0 0 0 0 2.3245 -0.2852 -2.6728 H 0 0 0 0 0 0 1.0449 2.7905 0.0964 H 0 0 0 0 0 0 1.8944 1.4204 0.7647 H 0 0 0 0 0 0 -2.0422 -0.3894 -0.2040 H 0 0 0 0 0 0 -1.3621 -1.9945 -0.0053 H 0 0 0 0 0 0 -2.4555 -1.1135 1.8721 H 0 0 0 0 0 0 0.1005 -2.6484 -1.3282 H 0 0 0 0 0 0 1 2 3 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC03646945 > 12_R_5_20_14_13 > 15_R_23_17_14_16 > 17_S_19_15_21_18 > 3.1712 > 5.43262e-05 > 1 > 12_R_5_20_14_13 > 15_R_23_17_14_16 > 17_S_19_15_21_18 > 12_R_5_20_14_13 > 15_R_23_17_14_16 > 17_S_19_15_21_18 > ZINC03646945-672 $$$$ 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 > ZINC03646948-673 $$$$ ZINC03646949 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.0986 -1.2754 2.1923 C 0 0 0 0 0 0 1.1644 -2.6033 2.4769 C 0 0 0 0 0 0 0.0811 -3.2032 3.2642 C 0 0 0 0 0 0 -0.0024 -4.3758 3.6193 O 0 0 0 0 0 0 -0.9306 -2.3283 3.6485 N 0 0 0 0 0 0 -1.6898 -2.7135 4.1875 H 0 0 0 0 0 0 -0.9921 -0.9760 3.3596 C 0 0 0 0 0 0 -1.9560 -0.3244 3.7522 O 0 0 0 0 0 0 0.0754 -0.4282 2.6117 N 0 0 0 0 0 0 0.0058 0.9947 2.2912 C 0 0 2 0 0 0 -0.4287 1.4708 3.1737 H 0 0 0 0 0 0 -0.8998 1.2902 1.0794 C 0 0 0 0 0 0 -0.1621 1.0718 -0.2501 C 0 0 2 0 0 0 0.0225 0.0056 -0.3898 H 0 0 0 0 0 0 1.1860 1.8378 -0.2602 C 0 0 1 0 0 0 0.9999 2.9117 -0.1888 H 0 0 0 0 0 0 1.9512 1.3937 0.8571 O 0 0 0 0 0 0 1.3721 1.6969 2.1215 C 0 0 0 0 0 0 2.0489 1.5347 -1.5015 C 0 0 0 0 0 0 3.0366 2.5345 -1.6689 O 0 0 0 0 0 0 -1.0271 1.5235 -1.2754 O 0 0 0 0 0 0 2.2902 -3.4898 1.9386 C 0 0 0 0 0 0 3.2472 -3.6221 2.8568 F 0 0 0 0 0 0 1.8622 -4.7055 1.5964 F 0 0 0 0 0 0 2.8467 -2.9527 0.8502 F 0 0 0 0 0 0 1.9023 -0.8721 1.6011 H 0 0 0 0 0 0 -1.2146 2.3335 1.1362 H 0 0 0 0 0 0 -1.8174 0.7017 1.1148 H 0 0 0 0 0 0 2.0591 1.4017 2.9154 H 0 0 0 0 0 0 1.2548 2.7789 2.2061 H 0 0 0 0 0 0 2.5119 0.5503 -1.4190 H 0 0 0 0 0 0 1.4375 1.5272 -2.4037 H 0 0 0 0 0 0 3.6747 2.2400 -2.3010 H 0 0 0 0 0 0 -0.6086 1.4179 -2.1159 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 22 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 27 1 0 0 0 12 28 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 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 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > ZINC03646949 > 10_R_9_18_12_11 > 13_R_21_15_12_14 > 15_S_17_13_19_16 > 9.61439 > 0.000111569 > 1 > 10_R_9_18_12_11 > 13_R_21_15_12_14 > 15_S_17_13_19_16 > 10_R_9_18_12_11 > 13_R_21_15_12_14 > 15_S_17_13_19_16 > ZINC03646949-674 $$$$ ZINC03646950 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.6614 1.8771 -0.7556 C 0 0 0 0 0 0 0.6159 1.4269 -0.7904 C 0 0 0 0 0 0 1.6274 2.0463 0.0637 C 0 0 0 0 0 0 2.8137 1.7325 0.1237 O 0 0 0 0 0 0 1.1575 3.0782 0.8680 N 0 0 0 0 0 0 1.8248 3.5246 1.4758 H 0 0 0 0 0 0 -0.1478 3.5431 0.9141 C 0 0 0 0 0 0 -0.4281 4.4557 1.6861 O 0 0 0 0 0 0 -1.0904 2.9206 0.0601 N 0 0 0 0 0 0 -2.4674 3.4006 0.1220 C 0 0 2 0 0 0 -2.3908 4.4838 0.2449 H 0 0 0 0 0 0 -3.2480 2.8237 1.3198 C 0 0 0 0 0 0 -3.7875 1.4166 1.0230 C 0 0 2 0 0 0 -2.9539 0.7152 0.9645 H 0 0 0 0 0 0 -4.5727 1.4028 -0.3140 C 0 0 1 0 0 0 -5.4469 2.0527 -0.2341 H 0 0 0 0 0 0 -3.7009 1.8717 -1.3392 O 0 0 0 0 0 0 -3.2824 3.2228 -1.1789 C 0 0 0 0 0 0 -5.0066 -0.0107 -0.7505 C 0 0 0 0 0 0 -6.0398 0.0684 -1.7148 O 0 0 0 0 0 0 -4.6117 1.0567 2.1161 O 0 0 0 0 0 0 1.0556 0.1208 -1.8325 Cl 0 0 0 0 0 0 -1.3569 1.3752 -1.4069 H 0 0 0 0 0 0 -2.6433 2.8227 2.2275 H 0 0 0 0 0 0 -4.0915 3.4844 1.5267 H 0 0 0 0 0 0 -4.1633 3.8672 -1.1655 H 0 0 0 0 0 0 -2.6959 3.5265 -2.0468 H 0 0 0 0 0 0 -4.1576 -0.5707 -1.1453 H 0 0 0 0 0 0 -5.3960 -0.5736 0.0977 H 0 0 0 0 0 0 -6.1601 -0.7801 -2.1135 H 0 0 0 0 0 0 -4.9707 0.1943 1.9749 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC03646950 > 10_R_9_18_12_11 > 13_R_21_15_12_14 > 15_S_17_13_19_16 > 1.46793 > 6.93336e-05 > 1 > 10_R_9_18_12_11 > 13_R_21_15_12_14 > 15_S_17_13_19_16 > 10_R_9_18_12_11 > 13_R_21_15_12_14 > 15_S_17_13_19_16 > ZINC03646950-675 $$$$ ZINC03648524 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.9153 -3.6408 0.2629 C 0 0 0 0 0 0 1.3564 -2.4107 0.2727 C 0 0 0 0 0 0 0.0429 -2.1855 -0.1155 N 0 0 0 0 0 0 -0.7469 -3.2745 -0.5647 C 0 0 0 0 0 0 -1.9048 -3.1422 -0.9549 O 0 0 0 0 0 0 -0.1612 -4.5124 -0.5645 N 0 0 0 0 0 0 1.0770 -4.7266 -0.1855 C 0 0 0 0 0 0 1.5267 -5.9849 -0.2329 N 0 0 0 0 0 0 -0.5362 -0.8879 -0.1489 C 0 0 0 0 0 0 0.1430 0.2710 -0.1151 C 0 0 0 0 0 0 1.4475 0.9713 -0.0998 C 0 0 0 0 0 0 0.0738 1.7453 -0.0815 C 0 0 0 0 0 0 -0.4154 2.4462 -1.3406 C 0 0 0 0 0 0 -1.8167 2.3124 -1.4707 O 0 0 0 0 0 0 -0.4271 2.4212 1.1927 C 0 0 0 0 0 0 0.0535 1.7940 2.3697 O 0 0 0 0 0 0 2.9389 -3.7665 0.5838 H 0 0 0 0 0 0 1.9691 -1.5932 0.6180 H 0 0 0 0 0 0 0.8839 -6.6933 -0.5568 H 0 0 0 0 0 0 2.4632 -6.2285 0.0463 H 0 0 0 0 0 0 -1.6166 -0.8874 -0.1169 H 0 0 0 0 0 0 2.0367 1.0358 -1.0116 H 0 0 0 0 0 0 2.0412 1.0049 0.8113 H 0 0 0 0 0 0 -0.1389 3.5010 -1.3090 H 0 0 0 0 0 0 0.0672 2.0087 -2.2160 H 0 0 0 0 0 0 -2.0845 2.6310 -2.3207 H 0 0 0 0 0 0 -0.1058 3.4633 1.1940 H 0 0 0 0 0 0 -1.5185 2.4206 1.2026 H 0 0 0 0 0 0 -0.3850 0.9601 2.4572 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 19 1 0 0 0 8 20 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 M END > ZINC03648524 > 19.1766 > 9.25269e-05 > 1 > ZINC03648524-676 $$$$ ZINC03648551 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.8682 -0.5048 -0.1860 C 0 0 0 0 0 0 -4.8972 0.3398 -0.0544 N 0 0 0 0 0 0 -4.6554 1.6555 0.1138 C 0 0 0 0 0 0 -3.3166 2.1118 0.1465 C 0 0 0 0 0 0 -2.3272 1.1028 -0.0065 C 0 0 0 0 0 0 -2.5604 -0.2316 -0.1764 N 0 0 0 0 0 0 -1.1157 1.7749 0.0567 N 0 0 0 0 0 0 -1.4502 3.1031 0.2410 C 0 0 0 0 0 0 -2.7300 3.3606 0.2995 N 0 0 0 0 0 0 0.1439 1.1534 -0.0516 C 0 0 0 0 0 0 1.2789 1.8678 0.0108 C 0 0 0 0 0 0 1.9359 3.1858 0.1587 C 0 0 0 0 0 0 2.7545 1.8485 -0.0173 C 0 0 0 0 0 0 3.4908 1.2112 1.1585 C 0 0 0 0 0 0 2.9313 1.5649 2.4116 O 0 0 0 0 0 0 3.4178 1.5374 -1.3512 C 0 0 0 0 0 0 3.2648 0.1692 -1.6731 O 0 0 0 0 0 0 -5.7028 2.4735 0.2434 N 0 0 0 0 0 0 -4.1299 -1.5461 -0.3174 H 0 0 0 0 0 0 -0.7167 3.8910 0.3341 H 0 0 0 0 0 0 0.1169 0.0813 -0.1808 H 0 0 0 0 0 0 1.9492 3.8822 -0.6767 H 0 0 0 0 0 0 1.9823 3.6673 1.1334 H 0 0 0 0 0 0 3.4823 0.1253 1.0492 H 0 0 0 0 0 0 4.5342 1.5281 1.1417 H 0 0 0 0 0 0 2.0893 1.1408 2.4926 H 0 0 0 0 0 0 2.9646 2.1417 -2.1386 H 0 0 0 0 0 0 4.4761 1.7994 -1.3090 H 0 0 0 0 0 0 3.6279 0.0081 -2.5322 H 0 0 0 0 0 0 -5.5277 3.4590 0.3725 H 0 0 0 0 0 0 -6.6352 2.0951 0.2150 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03648551 > 22.7852 > 6.00899e-05 > 1 > ZINC03648551-677 $$$$ ZINC03649723 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.8381 2.9588 -0.2758 C 0 0 0 0 0 0 0.2830 1.9664 -0.0231 C 0 0 0 0 0 0 1.5921 2.2711 -0.2142 C 0 0 0 0 0 0 2.6309 1.3764 0.0178 N 0 0 0 0 0 0 2.3212 0.0563 0.3922 C 0 0 0 0 0 0 3.1798 -0.8072 0.5435 O 0 0 0 0 0 0 0.9858 -0.2498 0.5947 N 0 0 0 0 0 0 0.7645 -1.1907 0.8759 H 0 0 0 0 0 0 -0.0815 0.6227 0.4273 C 0 0 0 0 0 0 -1.2241 0.2291 0.6505 O 0 0 0 0 0 0 4.0874 1.7189 -0.2426 C 0 0 2 0 0 0 4.3997 1.0654 -1.0607 H 0 0 0 0 0 0 4.9422 1.5673 1.0304 C 0 0 0 0 0 0 5.7158 2.8697 1.0972 C 0 0 2 0 0 0 5.9254 3.1670 2.1261 H 0 0 0 0 0 0 4.7922 3.8582 0.3794 C 0 0 1 0 0 0 5.3600 4.6627 -0.0886 H 0 0 0 0 0 0 4.1807 3.0642 -0.6311 O 0 0 0 0 0 0 3.7324 4.4302 1.3097 C 0 0 0 0 0 0 3.5003 5.7351 1.5346 C 0 0 0 0 0 0 4.2731 6.7490 0.8961 C 0 0 0 0 0 0 4.9422 7.5342 0.3732 N 0 0 0 0 0 0 2.2444 6.2113 2.6180 Cl 0 0 0 0 0 0 6.9459 2.7466 0.4068 O 0 0 0 0 0 0 -1.4188 3.1088 0.6351 H 0 0 0 0 0 0 -0.4632 3.9280 -0.6035 H 0 0 0 0 0 0 -1.5102 2.5762 -1.0448 H 0 0 0 0 0 0 1.8178 3.2643 -0.5717 H 0 0 0 0 0 0 4.2933 1.4760 1.9020 H 0 0 0 0 0 0 5.5726 0.6789 0.9763 H 0 0 0 0 0 0 3.1179 3.7047 1.8229 H 0 0 0 0 0 0 7.3788 3.5882 0.3815 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 3 0 0 0 24 32 1 0 0 0 M END > ZINC03649723 > 11_S_18_4_13_12 > 14_R_24_16_13_15 > 16_S_18_14_19_17 > -20.4059 > 7.87167e-05 > 1 > 11_S_18_4_13_12 > 14_R_24_16_13_15 > 16_S_18_14_19_17 > 11_S_18_4_13_12 > 14_R_24_16_13_15 > 16_S_18_14_19_17 > ZINC03649723-678 $$$$ ZINC03649725 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.8652 2.9079 -0.2676 C 0 0 0 0 0 0 0.2672 1.9257 -0.0251 C 0 0 0 0 0 0 1.5733 2.2495 -0.2056 C 0 0 0 0 0 0 2.6217 1.3634 0.0156 N 0 0 0 0 0 0 2.3270 0.0352 0.3731 C 0 0 0 0 0 0 3.1959 -0.8189 0.5187 O 0 0 0 0 0 0 0.9945 -0.2902 0.5648 N 0 0 0 0 0 0 0.7838 -1.2373 0.8329 H 0 0 0 0 0 0 -0.0827 0.5711 0.4036 C 0 0 0 0 0 0 -1.2215 0.1599 0.6148 O 0 0 0 0 0 0 4.0747 1.7254 -0.2332 C 0 0 2 0 0 0 4.4042 1.0759 -1.0478 H 0 0 0 0 0 0 4.9186 1.5858 1.0474 C 0 0 0 0 0 0 5.6986 2.8845 1.1003 C 0 0 2 0 0 0 5.9129 3.1895 2.1260 H 0 0 0 0 0 0 4.7775 3.8703 0.3757 C 0 0 1 0 0 0 5.3477 4.6664 -0.1038 H 0 0 0 0 0 0 4.1531 3.0713 -0.6235 O 0 0 0 0 0 0 3.7295 4.4620 1.3061 C 0 0 0 0 0 0 3.5316 5.7716 1.5331 C 0 0 0 0 0 0 4.3179 6.7844 0.9078 C 0 0 0 0 0 0 4.9992 7.5649 0.3926 N 0 0 0 0 0 0 2.5577 6.1350 2.3845 F 0 0 0 0 0 0 6.9259 2.7489 0.4072 O 0 0 0 0 0 0 -1.4509 3.0375 0.6433 H 0 0 0 0 0 0 -0.5012 3.8862 -0.5800 H 0 0 0 0 0 0 -1.5299 2.5282 -1.0444 H 0 0 0 0 0 0 1.7886 3.2510 -0.5456 H 0 0 0 0 0 0 4.2615 1.5113 1.9145 H 0 0 0 0 0 0 5.5436 0.6927 1.0110 H 0 0 0 0 0 0 3.0960 3.7524 1.8179 H 0 0 0 0 0 0 7.3697 3.5848 0.3837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 3 0 0 0 24 32 1 0 0 0 M END > ZINC03649725 > 11_S_18_4_13_12 > 14_R_24_16_13_15 > 16_S_18_14_19_17 > -18.9542 > 0.000105362 > 1 > 11_S_18_4_13_12 > 14_R_24_16_13_15 > 16_S_18_14_19_17 > 11_S_18_4_13_12 > 14_R_24_16_13_15 > 16_S_18_14_19_17 > ZINC03649725-679 $$$$ ZINC03650706 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -5.2102 8.0597 -0.4527 C 0 0 0 0 0 0 -3.9119 7.3361 -0.1614 C 0 0 0 0 0 0 -3.8519 5.8882 -0.0710 C 0 0 0 0 0 0 -2.7012 5.2356 0.2113 C 0 0 0 0 0 0 -1.4472 5.9947 0.4093 C 0 0 0 0 0 0 -0.3642 5.4903 0.6968 O 0 0 0 0 0 0 -1.5530 7.3338 0.2907 N 0 0 0 0 0 0 -0.7022 7.8528 0.4268 H 0 0 0 0 0 0 -2.7542 7.9985 0.0187 C 0 0 0 0 0 0 -2.6255 9.3329 -0.0407 O 0 0 0 0 0 0 -2.7127 3.8385 0.2254 N 0 0 0 0 0 0 -2.5146 3.1270 1.2704 C 0 0 0 0 0 0 -2.3405 3.6868 2.6350 C 0 0 0 0 0 0 -2.1107 2.9111 3.7155 C 0 0 0 0 0 0 -2.0299 1.4526 3.5765 C 0 0 0 0 0 0 -1.8153 0.6855 4.5089 O 0 0 0 0 0 0 -2.2186 0.9554 2.3401 N 0 0 0 0 0 0 -2.4600 1.6073 1.1866 C 0 0 0 0 0 0 -2.6277 0.9929 0.1342 O 0 0 0 0 0 0 -1.9360 3.5034 5.1027 C 0 0 0 0 0 0 -5.1271 8.6227 -1.3827 H 0 0 0 0 0 0 -6.0412 7.3610 -0.5492 H 0 0 0 0 0 0 -5.4422 8.7590 0.3510 H 0 0 0 0 0 0 -4.7495 5.3155 -0.2527 H 0 0 0 0 0 0 -1.7139 9.5659 0.0192 H 0 0 0 0 0 0 -2.4089 4.7564 2.7416 H 0 0 0 0 0 0 -2.1710 -0.0447 2.2630 H 0 0 0 0 0 0 -2.6982 3.1141 5.7788 H 0 0 0 0 0 0 -0.9587 3.2351 5.5062 H 0 0 0 0 0 0 -2.0123 4.5907 5.0915 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC03650706 > -5.41233 > 5.21013e-05 > 1 > ZINC03650706-680 $$$$ ZINC03650706 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -5.0985 7.8637 0.3494 C 0 0 0 0 0 0 -3.7612 7.1695 0.1706 C 0 0 0 0 0 0 -3.6692 5.7664 0.1931 C 0 0 0 0 0 0 -2.4030 5.1636 0.0370 C 0 0 0 0 0 0 -1.2977 6.0063 -0.1864 C 0 0 0 0 0 0 -0.0898 5.4237 -0.3927 O 0 0 0 0 0 0 -1.3795 7.3472 -0.2030 N 0 0 0 0 0 0 -0.2631 4.5119 -0.5739 H 0 0 0 0 0 0 -2.5830 7.9126 -0.0294 C 0 0 0 0 0 0 -2.6309 9.2673 -0.0526 O 0 0 0 0 0 0 -2.2376 3.7719 0.0760 N 0 0 0 0 0 0 -2.2469 3.1223 1.1806 C 0 0 0 0 0 0 -2.3884 3.7624 2.5138 C 0 0 0 0 0 0 -2.4189 3.0520 3.6615 C 0 0 0 0 0 0 -2.3083 1.5889 3.6314 C 0 0 0 0 0 0 -2.3460 0.8771 4.6286 O 0 0 0 0 0 0 -2.1517 1.0226 2.4202 N 0 0 0 0 0 0 -2.0966 1.6060 1.2075 C 0 0 0 0 0 0 -1.9317 0.9414 0.1862 O 0 0 0 0 0 0 -2.5579 3.7260 5.0150 C 0 0 0 0 0 0 -5.3259 8.4704 -0.5278 H 0 0 0 0 0 0 -5.9090 7.1485 0.4898 H 0 0 0 0 0 0 -5.0674 8.5223 1.2180 H 0 0 0 0 0 0 -4.5506 5.1598 0.3418 H 0 0 0 0 0 0 -1.7587 9.5854 -0.2250 H 0 0 0 0 0 0 -2.4573 4.8382 2.5412 H 0 0 0 0 0 0 -2.0630 0.0216 2.4207 H 0 0 0 0 0 0 -3.4519 3.3667 5.5263 H 0 0 0 0 0 0 -1.6958 3.4950 5.6422 H 0 0 0 0 0 0 -2.6307 4.8099 4.9228 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC03650706 > -71.6693 > 6.35902e-05 > 1 > ZINC03650706-681 $$$$ ZINC03651401 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.4274 2.4993 1.0007 C 0 0 0 0 0 0 0.1285 1.6151 -0.2183 C 0 0 0 0 0 0 1.0259 1.9628 -1.4184 C 0 0 0 0 0 0 0.1000 0.1436 0.1246 C 0 0 0 0 0 0 -0.9531 -0.7173 0.3482 C 0 0 0 0 0 0 -0.4337 -1.9903 0.6031 N 0 0 0 0 0 0 0.8547 -1.9483 0.5762 N 0 0 0 0 0 0 1.2153 -0.6756 0.2968 N 0 0 0 0 0 0 2.5936 -0.3769 0.2152 C 0 0 0 0 0 0 3.4839 -1.0557 -0.6700 C 0 0 0 0 0 0 4.6978 -0.5928 -0.5360 N 0 0 0 0 0 0 4.5916 0.3966 0.4554 O 0 0 0 0 0 0 3.2666 0.5074 0.9102 N 0 0 0 0 0 0 3.1850 -2.0700 -1.5919 N 0 0 0 0 0 0 -2.3883 -0.4054 0.3428 C 0 0 0 0 0 0 -2.8711 0.7215 0.2153 O 0 0 0 0 0 0 -3.1573 -1.5005 0.4948 O 0 0 0 0 0 0 -4.5670 -1.3688 0.5188 C 0 0 0 0 0 0 1.4178 2.3174 1.4133 H 0 0 0 0 0 0 0.3708 3.5568 0.7413 H 0 0 0 0 0 0 -0.2980 2.3212 1.7954 H 0 0 0 0 0 0 -0.8687 1.9009 -0.5481 H 0 0 0 0 0 0 0.7758 1.3507 -2.2857 H 0 0 0 0 0 0 0.8908 3.0051 -1.7094 H 0 0 0 0 0 0 2.0857 1.8324 -1.2082 H 0 0 0 0 0 0 2.2685 -2.4936 -1.6273 H 0 0 0 0 0 0 3.9273 -2.5229 -2.1030 H 0 0 0 0 0 0 -5.0287 -2.3472 0.6496 H 0 0 0 0 0 0 -4.8834 -0.7291 1.3436 H 0 0 0 0 0 0 -4.9334 -0.9405 -0.4151 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03651401 > 25.8122 > 4.37017e-05 > 1 > ZINC03651401-682 $$$$ ZINC03653580 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.3253 1.1063 0.3837 C 0 0 0 0 0 0 4.0719 0.0090 0.6479 C 0 0 0 0 0 0 5.5223 0.1118 0.7787 C 0 0 0 0 0 0 6.2921 -0.8152 1.0158 O 0 0 0 0 0 0 6.0280 1.3974 0.6037 N 0 0 0 0 0 0 7.0245 1.5137 0.6861 H 0 0 0 0 0 0 5.2787 2.5332 0.3280 C 0 0 0 0 0 0 5.8448 3.6119 0.1777 O 0 0 0 0 0 0 3.8812 2.3677 0.2255 N 0 0 0 0 0 0 3.0885 3.5357 -0.0778 C 0 0 0 0 0 0 3.1133 4.0680 -1.5134 C 0 0 1 0 0 0 2.4468 5.3978 -1.8018 C 0 0 0 0 0 0 3.9503 5.3093 -1.8020 C 0 0 2 0 0 0 4.4474 5.7469 -0.9376 H 0 0 0 0 0 0 4.7471 5.4939 -3.0784 C 0 0 0 0 0 0 5.0241 6.8668 -3.2519 O 0 0 0 0 0 0 2.9463 2.9553 -2.5488 C 0 0 0 0 0 0 1.7457 2.2369 -2.3349 O 0 0 0 0 0 0 3.0964 -1.7059 0.8291 Br 0 0 0 0 0 0 2.2561 0.9868 0.2842 H 0 0 0 0 0 0 2.0602 3.2804 0.1824 H 0 0 0 0 0 0 3.3850 4.3079 0.6361 H 0 0 0 0 0 0 1.9494 5.5209 -2.7616 H 0 0 0 0 0 0 1.9797 5.9229 -0.9713 H 0 0 0 0 0 0 5.6796 4.9326 -3.0026 H 0 0 0 0 0 0 4.1979 5.1288 -3.9455 H 0 0 0 0 0 0 5.5894 6.9782 -4.0017 H 0 0 0 0 0 0 2.9106 3.3740 -3.5538 H 0 0 0 0 0 0 3.8021 2.2800 -2.5121 H 0 0 0 0 0 0 1.5962 1.6626 -3.0718 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03653580 > 11_R_17_10_13_12 > 13_S_15_11_12_14 > -3.61955 > 7.59194e-05 > 1 > 11_R_17_10_13_12 > 13_S_15_11_12_14 > 11_R_17_10_13_12 > 13_S_15_11_12_14 > ZINC03653580-683 $$$$ ZINC03653582 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.3131 1.1122 0.3940 C 0 0 0 0 0 0 4.0425 0.0019 0.6586 C 0 0 0 0 0 0 5.4973 0.1046 0.7818 C 0 0 0 0 0 0 6.2692 -0.8216 1.0185 O 0 0 0 0 0 0 6.0129 1.3853 0.6011 N 0 0 0 0 0 0 7.0107 1.4925 0.6794 H 0 0 0 0 0 0 5.2734 2.5256 0.3254 C 0 0 0 0 0 0 5.8471 3.5992 0.1695 O 0 0 0 0 0 0 3.8759 2.3697 0.2296 N 0 0 0 0 0 0 3.0899 3.5424 -0.0737 C 0 0 0 0 0 0 3.1135 4.0718 -1.5105 C 0 0 1 0 0 0 2.4527 5.4044 -1.7993 C 0 0 0 0 0 0 3.9557 5.3085 -1.8037 C 0 0 2 0 0 0 4.4574 5.7453 -0.9415 H 0 0 0 0 0 0 4.7496 5.4869 -3.0828 C 0 0 0 0 0 0 5.0321 6.8583 -3.2596 O 0 0 0 0 0 0 2.9390 2.9583 -2.5438 C 0 0 0 0 0 0 1.7391 2.2410 -2.3216 O 0 0 0 0 0 0 3.2700 -1.5325 0.8421 Cl 0 0 0 0 0 0 2.2421 1.0039 0.2987 H 0 0 0 0 0 0 2.0607 3.2948 0.1902 H 0 0 0 0 0 0 3.3937 4.3141 0.6376 H 0 0 0 0 0 0 1.9532 5.5284 -2.7580 H 0 0 0 0 0 0 1.9906 5.9333 -0.9685 H 0 0 0 0 0 0 5.6799 4.9218 -3.0085 H 0 0 0 0 0 0 4.1964 5.1225 -3.9474 H 0 0 0 0 0 0 5.5950 6.9660 -4.0118 H 0 0 0 0 0 0 2.8975 3.3762 -3.5489 H 0 0 0 0 0 0 3.7943 2.2822 -2.5116 H 0 0 0 0 0 0 1.5820 1.6695 -3.0591 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03653582 > 11_R_17_10_13_12 > 13_S_15_11_12_14 > -1.87889 > 6.65385e-05 > 1 > 11_R_17_10_13_12 > 13_S_15_11_12_14 > 11_R_17_10_13_12 > 13_S_15_11_12_14 > ZINC03653582-684 $$$$ 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 > ZINC03654614-685 $$$$ ZINC03654696 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.0017 -1.2538 -3.5523 C 0 0 0 0 0 0 -0.0900 -0.6326 -2.3576 C 0 0 0 0 0 0 -0.6323 0.6390 -2.2196 N 0 0 0 0 0 0 -1.0359 1.3478 -3.3733 C 0 0 0 0 0 0 -1.4404 2.5080 -3.3253 O 0 0 0 0 0 0 -0.9499 0.6979 -4.5775 N 0 0 0 0 0 0 -0.4725 -0.5187 -4.6989 C 0 0 0 0 0 0 -0.4322 -1.0430 -5.9300 N 0 0 0 0 0 0 -0.6907 1.3547 -0.8825 C 0 0 2 0 0 0 -0.0155 2.2103 -0.9717 H 0 0 0 0 0 0 -0.3980 0.4608 0.3439 C 0 0 2 0 0 0 -0.9098 -0.4927 0.2096 H 0 0 0 0 0 0 -1.1377 1.2027 1.4518 C 0 0 2 0 0 0 -1.6632 0.5057 2.1059 H 0 0 0 0 0 0 -2.0810 2.1672 0.7066 C 0 0 1 0 0 0 -1.7261 3.1964 0.7927 H 0 0 0 0 0 0 -2.0025 1.7484 -0.6495 O 0 0 0 0 0 0 -3.5491 2.0465 1.1247 C 0 0 0 0 0 0 -4.2961 2.9871 0.3804 O 0 0 0 0 0 0 -0.1192 1.8571 2.1641 O 0 0 0 0 0 0 1.3824 0.2024 0.7153 S 0 5 0 0 0 0 0.4226 -2.2465 -3.6020 H 0 0 0 0 0 0 0.3009 -1.1702 -1.5086 H 0 0 0 0 0 0 -0.7685 -0.4631 -6.6826 H 0 0 0 0 0 0 -0.0459 -1.9566 -6.0956 H 0 0 0 0 0 0 -3.9207 1.0392 0.9341 H 0 0 0 0 0 0 -3.6639 2.2496 2.1898 H 0 0 0 0 0 0 -3.9446 2.9447 -0.5027 H 0 0 0 0 0 0 0.6559 1.3752 1.8153 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 M CHG 1 21 -1 M END > ZINC03654696 > 9_S_17_3_11_10 > 11_S_21_9_13_12 > 13_S_20_11_15_14 > 15_S_17_13_18_16 > -18.0965 > 9.67826e-05 > 1 > 9_S_17_3_11_10 > 11_S_21_9_13_12 > 13_S_20_11_15_14 > 15_S_17_13_18_16 > 9_S_17_3_11_10 > 11_S_21_9_13_12 > 13_S_20_11_15_14 > 15_S_17_13_18_16 > ZINC03654696-686 $$$$ ZINC03654698 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.5031 4.2513 -0.3204 C 0 0 0 0 0 0 -0.9937 4.3932 0.6703 S 0 0 0 0 0 0 -0.7984 2.5403 1.5005 S 0 0 0 0 0 0 0.1555 1.5987 0.2680 C 0 0 1 0 0 0 -0.1950 1.8792 -0.7254 H 0 0 0 0 0 0 1.6621 1.8118 0.3474 C 0 0 2 0 0 0 1.9505 2.7572 -0.1137 H 0 0 0 0 0 0 2.2141 0.5889 -0.4067 C 0 0 1 0 0 0 3.1516 0.2479 0.0363 H 0 0 0 0 0 0 1.2075 -0.4204 -0.2787 O 0 0 0 0 0 0 0.0733 0.0747 0.3729 C 0 0 2 0 0 0 0.0556 -0.2948 1.4018 H 0 0 0 0 0 0 -1.1467 -0.4641 -0.3481 N 0 0 0 0 0 0 -1.1162 -0.8115 -1.6933 C 0 0 0 0 0 0 -2.1988 -1.2823 -2.3565 C 0 0 0 0 0 0 -3.4705 -1.4472 -1.6642 C 0 0 0 0 0 0 -4.5129 -1.8510 -2.1731 O 0 0 0 0 0 0 -3.4452 -1.0984 -0.3179 N 0 0 0 0 0 0 -4.2999 -1.2113 0.2023 H 0 0 0 0 0 0 -2.3423 -0.6220 0.3762 C 0 0 0 0 0 0 -2.4394 -0.3573 1.5690 O 0 0 0 0 0 0 2.4257 0.8725 -1.9080 C 0 0 0 0 0 0 3.1967 -0.1584 -2.4905 O 0 0 0 0 0 0 2.1515 1.8039 1.6834 O 0 0 0 0 0 0 -3.3494 3.9979 0.3187 H 0 0 0 0 0 0 -2.7181 5.1954 -0.8208 H 0 0 0 0 0 0 -2.3951 3.4724 -1.0750 H 0 0 0 0 0 0 -0.1971 -0.7194 -2.2517 H 0 0 0 0 0 0 -2.1292 -1.5427 -3.4027 H 0 0 0 0 0 0 1.4773 0.9841 -2.4339 H 0 0 0 0 0 0 2.9760 1.8052 -2.0395 H 0 0 0 0 0 0 3.2900 0.0001 -3.4182 H 0 0 0 0 0 0 3.0822 1.9723 1.6826 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 M END > ZINC03654698 > 4_S_3_11_6_5 > 6_S_24_4_8_7 > 8_S_10_6_22_9 > 11_S_10_13_4_12 > 9.83294 > 6.94662e-05 > 1 > 4_S_3_11_6_5 > 6_S_24_4_8_7 > 8_S_10_6_22_9 > 11_S_10_13_4_12 > 4_S_3_11_6_5 > 6_S_24_4_8_7 > 8_S_10_6_22_9 > 11_S_10_13_4_12 > ZINC03654698-687 $$$$ ZINC03668241 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 1.1177 -0.5227 5.5716 C 0 0 0 0 0 0 0.9754 0.3234 4.3533 C 0 0 0 0 0 0 0.3565 -0.1090 3.2464 N 0 0 0 0 0 0 -0.0775 -0.9985 3.0680 H 0 0 0 0 0 0 0.4493 0.9341 2.4151 C 0 0 0 0 0 0 1.0898 1.9709 2.9597 N 0 0 0 0 0 0 1.4366 1.5688 4.2368 N 0 0 0 0 0 0 -0.2261 0.8677 0.7939 S 0 0 0 0 0 0 0.2351 2.5456 0.2302 C 0 0 0 0 0 0 -0.1953 2.8875 -1.1970 C 0 0 0 0 0 0 0.0830 3.9976 -1.6436 O 0 0 0 0 0 0 -0.8586 1.9233 -1.8624 N 0 0 0 0 0 0 -1.3678 1.9461 -3.1576 C 0 0 0 0 0 0 -1.3023 2.9220 -3.9948 N 0 0 0 0 0 0 -1.9262 2.5562 -5.1780 C 0 0 0 0 0 0 -2.0347 3.2648 -6.1759 O 0 0 0 0 0 0 -2.5131 1.1339 -5.1853 C 0 0 0 0 0 0 -2.1669 0.4144 -3.5825 S 0 0 0 0 0 0 0.1361 -0.7996 5.9558 H 0 0 0 0 0 0 1.6805 -1.4267 5.3398 H 0 0 0 0 0 0 1.6506 0.0262 6.3490 H 0 0 0 0 0 0 1.3178 2.6613 0.2954 H 0 0 0 0 0 0 -0.2032 3.2836 0.9032 H 0 0 0 0 0 0 -0.9909 1.0795 -1.3257 H 0 0 0 0 0 0 -3.5882 1.1725 -5.3601 H 0 0 0 0 0 0 -2.0516 0.5415 -5.9753 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 M END > ZINC03668241 > -37.6508 > 0.000125974 > 1 > ZINC03668241-688 $$$$ ZINC03668892 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -4.8220 -2.2988 3.1448 C 0 0 0 0 0 0 -3.9006 -1.9889 1.9618 C 0 0 0 0 0 0 -2.9511 -1.0178 2.3555 O 0 0 0 0 0 0 -2.0460 -0.5706 1.4564 C 0 0 0 0 0 0 -1.9789 -1.0305 0.3124 O 0 0 0 0 0 0 -1.1762 0.4652 2.0159 C 0 0 0 0 0 0 -0.5468 1.4791 1.3358 C 0 0 0 0 0 0 0.1337 2.1582 2.3325 N 0 0 0 0 0 0 -0.0456 1.5769 3.5405 N 0 0 0 0 0 0 -0.8265 0.5586 3.3702 N 0 0 0 0 0 0 0.9511 3.3021 2.2357 C 0 0 0 0 0 0 0.4491 4.6189 2.0184 C 0 0 0 0 0 0 1.4278 5.4876 2.0445 N 0 0 0 0 0 0 2.5793 4.7172 2.2751 O 0 0 0 0 0 0 2.2525 3.3566 2.4034 N 0 0 0 0 0 0 -0.8753 5.0196 1.8327 N 0 0 0 0 0 0 -0.5421 1.8865 -0.1035 C 0 0 0 0 0 0 -1.8249 3.1331 -0.3442 S 0 5 0 0 0 0 -5.5676 -3.0448 2.8717 H 0 0 0 0 0 0 -4.2527 -2.6825 3.9916 H 0 0 0 0 0 0 -5.3469 -1.4010 3.4721 H 0 0 0 0 0 0 -4.4829 -1.6142 1.1184 H 0 0 0 0 0 0 -3.3890 -2.8945 1.6329 H 0 0 0 0 0 0 -1.3586 4.2877 1.2765 H 0 0 0 0 0 0 -0.9545 5.8823 1.3266 H 0 0 0 0 0 0 -0.7435 1.0339 -0.7539 H 0 0 0 0 0 0 0.4277 2.2859 -0.4027 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M CHG 1 18 -1 M END > ZINC03668892 > 15.949 > 5.09614e-05 > 1 > ZINC03668892-689 $$$$ ZINC03770888 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -0.6170 2.0430 1.1288 C 0 0 0 0 0 0 -0.0735 1.1220 0.0337 C 0 0 0 0 0 0 -0.5689 1.5570 -1.2210 O 0 0 0 0 0 0 -0.2663 0.8665 -2.3344 C 0 0 0 0 0 0 0.4494 -0.1387 -2.3247 O 0 0 0 0 0 0 -0.8550 1.4503 -3.5826 C 0 0 0 0 0 0 -2.1369 2.1052 -3.5129 C 0 0 0 0 0 0 -2.7135 2.6646 -4.6137 C 0 0 0 0 0 0 -2.0220 2.6265 -5.9386 C 0 0 0 0 0 0 -2.4893 3.1487 -6.9548 O 0 0 0 0 0 0 -0.8345 1.9525 -5.9410 N 0 0 0 0 0 0 -0.2322 1.3621 -4.7952 C 0 0 0 0 0 0 0.9927 0.7369 -4.9922 N 0 0 0 0 0 0 -0.1480 1.8620 -7.1589 N 0 0 0 0 0 0 -3.9810 3.2204 -4.3586 N 0 0 0 0 0 0 -4.3868 3.0725 -3.1267 N 0 0 0 0 0 0 -3.2636 2.2308 -2.2050 S 0 0 0 0 0 0 -0.2543 1.7353 2.1095 H 0 0 0 0 0 0 -0.3038 3.0743 0.9646 H 0 0 0 0 0 0 -1.7068 2.0222 1.1533 H 0 0 0 0 0 0 -0.3837 0.0927 0.2202 H 0 0 0 0 0 0 1.0173 1.1418 0.0283 H 0 0 0 0 0 0 1.2522 0.4870 -5.9374 H 0 0 0 0 0 0 1.3283 0.0983 -4.2770 H 0 0 0 0 0 0 -0.7977 2.1532 -7.8911 H 0 0 0 0 0 0 0.6147 2.5356 -7.1462 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 17 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 M END > ZINC03770888 > 44.2056 > 0.000102099 > 1 > ZINC03770888-690 $$$$ ZINC03775011 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.6826 1.1706 -0.5537 C 0 0 0 0 0 0 -1.3709 1.8409 -0.1826 C 0 0 0 0 0 0 -1.2179 3.1890 -0.1404 C 0 0 0 0 0 0 -0.0276 3.8238 0.1924 N 0 0 0 0 0 0 1.1059 3.0315 0.4905 C 0 0 0 0 0 0 2.2055 3.4855 0.7903 O 0 0 0 0 0 0 0.9421 1.6553 0.4491 N 0 0 0 0 0 0 1.7515 1.0949 0.6582 H 0 0 0 0 0 0 -0.2295 0.9824 0.1324 C 0 0 0 0 0 0 -0.2403 -0.2458 0.1356 O 0 0 0 0 0 0 0.0948 5.2722 0.1851 C 0 0 1 0 0 0 -0.9283 5.6431 0.1150 H 0 0 0 0 0 0 0.7150 5.9550 1.4281 C 0 0 0 0 0 0 2.0190 6.6615 1.0144 C 0 0 1 0 0 0 2.8125 5.9112 0.9986 H 0 0 0 0 0 0 1.8086 7.1715 -0.4242 C 0 0 2 0 0 0 1.1224 8.0188 -0.3870 H 0 0 0 0 0 0 0.9334 5.8591 -1.3125 S 0 0 0 0 0 0 3.0876 7.6159 -1.1630 C 0 0 0 0 0 0 4.0426 6.5735 -1.2381 O 0 0 0 0 0 0 2.3421 7.7430 1.9531 N 0 0 0 0 0 0 3.5467 7.9310 2.1725 N 0 3 0 0 0 0 4.6335 8.2309 2.3223 N 0 5 0 0 0 0 -2.5465 0.5439 -1.4360 H 0 0 0 0 0 0 -3.0226 0.5320 0.2626 H 0 0 0 0 0 0 -3.4683 1.8941 -0.7694 H 0 0 0 0 0 0 -2.0745 3.7987 -0.3875 H 0 0 0 0 0 0 0.0098 6.6997 1.8001 H 0 0 0 0 0 0 0.8810 5.2650 2.2558 H 0 0 0 0 0 0 2.8330 7.9363 -2.1740 H 0 0 0 0 0 0 3.5357 8.4762 -0.6645 H 0 0 0 0 0 0 4.7191 6.8130 -1.8537 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 22 2 0 0 0 22 23 2 0 0 0 M CHG 2 22 1 23 -1 M END > ZINC03775011 > 11_R_18_4_13_12 > 14_S_21_16_13_15 > 16_S_18_19_14_17 > -9.85725 > 8.43195e-05 > 1 > 11_R_18_4_13_12 > 14_S_21_16_13_15 > 16_S_18_19_14_17 > 11_R_18_4_13_12 > 14_S_21_16_13_15 > 16_S_18_19_14_17 > ZINC03775011-691 $$$$ ZINC03776493 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 4.2409 0.3460 2.4575 C 0 0 0 0 0 0 3.0301 0.8942 2.2002 C 0 0 0 0 0 0 2.8542 2.2331 1.8631 N 0 0 0 0 0 0 3.9991 3.0592 1.7428 C 0 0 0 0 0 0 3.9551 4.2377 1.3981 O 0 0 0 0 0 0 5.2312 2.4827 2.0199 N 0 0 0 0 0 0 6.0427 3.0743 1.9432 H 0 0 0 0 0 0 5.4471 1.1584 2.3826 C 0 0 0 0 0 0 6.5880 0.7640 2.6029 O 0 0 0 0 0 0 1.5644 2.8352 1.5593 C 0 0 1 0 0 0 1.6082 3.8833 1.8645 H 0 0 0 0 0 0 1.1974 2.7107 0.0718 C 0 0 0 0 0 0 0.3343 1.4553 -0.1004 C 0 0 1 0 0 0 0.9933 0.5895 0.0054 H 0 0 0 0 0 0 -0.6699 1.4590 1.0688 C 0 0 2 0 0 0 -1.4588 2.1761 0.8345 H 0 0 0 0 0 0 0.2047 2.1031 2.5260 S 0 0 0 0 0 0 -1.3124 0.0900 1.3615 C 0 0 0 0 0 0 -0.3749 -0.7767 1.9727 O 0 0 0 0 0 0 -0.3288 1.4595 -1.4088 N 0 0 0 0 0 0 -0.4067 0.3708 -1.9947 N 0 3 0 0 0 0 -0.5268 -0.6774 -2.4188 N 0 5 0 0 0 0 4.3225 -0.6994 2.7186 H 0 0 0 0 0 0 2.1795 0.2343 2.2599 H 0 0 0 0 0 0 2.0762 2.6950 -0.5743 H 0 0 0 0 0 0 0.6171 3.5883 -0.2177 H 0 0 0 0 0 0 -2.1601 0.2140 2.0367 H 0 0 0 0 0 0 -1.7014 -0.3652 0.4500 H 0 0 0 0 0 0 -0.1369 -0.3874 2.8042 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 21 22 2 0 0 0 M CHG 2 21 1 22 -1 M END > ZINC03776493 > 10_R_17_3_12_11 > 13_S_20_15_12_14 > 15_S_17_18_13_16 > -12.2606 > 0.000108312 > 1 > 10_R_17_3_12_11 > 13_S_20_15_12_14 > 15_S_17_18_13_16 > 10_R_17_3_12_11 > 13_S_20_15_12_14 > 15_S_17_18_13_16 > ZINC03776493-692 $$$$ ZINC03776495 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.9037 0.8970 2.3485 C 0 0 0 0 0 0 -1.5761 1.4174 3.4014 C 0 0 0 0 0 0 -2.0834 2.7887 3.3466 C 0 0 0 0 0 0 -2.7085 3.3703 4.2306 O 0 0 0 0 0 0 -1.8076 3.4576 2.1575 N 0 0 0 0 0 0 -2.1345 4.4073 2.0832 H 0 0 0 0 0 0 -1.1168 2.9359 1.0720 C 0 0 0 0 0 0 -0.9450 3.6420 0.0850 O 0 0 0 0 0 0 -0.6532 1.6019 1.1764 N 0 0 0 0 0 0 0.0906 1.0197 0.0736 C 0 0 1 0 0 0 0.2759 -0.0155 0.3638 H 0 0 0 0 0 0 -0.6152 0.9790 -1.3011 C 0 0 0 0 0 0 0.1651 1.8474 -2.3049 C 0 0 1 0 0 0 -0.1656 2.8803 -2.1767 H 0 0 0 0 0 0 1.6552 1.7613 -1.9160 C 0 0 2 0 0 0 2.0372 0.7908 -2.2375 H 0 0 0 0 0 0 1.7290 1.7774 -0.1055 S 0 0 0 0 0 0 2.5438 2.8685 -2.5121 C 0 0 0 0 0 0 2.1834 4.1295 -1.9835 O 0 0 0 0 0 0 -0.0815 1.3904 -3.6770 N 0 0 0 0 0 0 -0.1576 2.2710 -4.5457 N 0 3 0 0 0 0 -0.1347 3.0107 -5.4090 N 0 5 0 0 0 0 -1.7727 0.6581 4.4927 F 0 0 0 0 0 0 -0.5505 -0.1184 2.4482 H 0 0 0 0 0 0 -0.6232 -0.0541 -1.6528 H 0 0 0 0 0 0 -1.6609 1.2838 -1.2474 H 0 0 0 0 0 0 3.5896 2.6749 -2.2701 H 0 0 0 0 0 0 2.4712 2.8907 -3.5999 H 0 0 0 0 0 0 2.1231 4.0427 -1.0401 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 21 22 2 0 0 0 M CHG 2 21 1 22 -1 M END > ZINC03776495 > 10_R_17_9_12_11 > 13_S_20_15_12_14 > 15_S_17_18_13_16 > -0.0799364 > 4.2446e-05 > 1 > 10_R_17_9_12_11 > 13_S_20_15_12_14 > 15_S_17_18_13_16 > 10_R_17_9_12_11 > 13_S_20_15_12_14 > 15_S_17_18_13_16 > ZINC03776495-693 $$$$ ZINC03776505 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.9138 0.8936 2.3431 C 0 0 0 0 0 0 -1.5903 1.4089 3.3977 C 0 0 0 0 0 0 -2.0902 2.7816 3.3376 C 0 0 0 0 0 0 -2.7178 3.3615 4.2200 O 0 0 0 0 0 0 -1.8069 3.4534 2.1533 N 0 0 0 0 0 0 -2.1302 4.4045 2.0792 H 0 0 0 0 0 0 -1.1128 2.9349 1.0697 C 0 0 0 0 0 0 -0.9337 3.6438 0.0853 O 0 0 0 0 0 0 -0.6548 1.5999 1.1740 N 0 0 0 0 0 0 0.0900 1.0173 0.0715 C 0 0 1 0 0 0 0.2734 -0.0182 0.3612 H 0 0 0 0 0 0 -0.6151 0.9780 -1.3036 C 0 0 0 0 0 0 0.1657 1.8475 -2.3060 C 0 0 1 0 0 0 -0.1651 2.8802 -2.1762 H 0 0 0 0 0 0 1.6558 1.7608 -1.9171 C 0 0 2 0 0 0 2.0381 0.7914 -2.2415 H 0 0 0 0 0 0 1.7306 1.7712 -0.1067 S 0 0 0 0 0 0 2.5439 2.8702 -2.5096 C 0 0 0 0 0 0 2.1816 4.1297 -1.9787 O 0 0 0 0 0 0 -0.0805 1.3929 -3.6789 N 0 0 0 0 0 0 -0.1576 2.2752 -4.5458 N 0 3 0 0 0 0 -0.1380 3.0147 -5.4093 N 0 5 0 0 0 0 -1.8654 0.4547 4.8112 Cl 0 0 0 0 0 0 -0.5605 -0.1228 2.4352 H 0 0 0 0 0 0 -0.6231 -0.0546 -1.6564 H 0 0 0 0 0 0 -1.6607 1.2831 -1.2494 H 0 0 0 0 0 0 3.5895 2.6771 -2.2664 H 0 0 0 0 0 0 2.4728 2.8947 -3.5974 H 0 0 0 0 0 0 2.1089 4.0378 -1.0365 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 21 22 2 0 0 0 M CHG 2 21 1 22 -1 M END > ZINC03776505 > 10_R_17_9_12_11 > 13_S_20_15_12_14 > 15_S_17_18_13_16 > -4.62293 > 0.000113412 > 1 > 10_R_17_9_12_11 > 13_S_20_15_12_14 > 15_S_17_18_13_16 > 10_R_17_9_12_11 > 13_S_20_15_12_14 > 15_S_17_18_13_16 > ZINC03776505-694 $$$$ ZINC03777877 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.6535 -2.7639 0.3972 C 0 0 0 0 0 0 -2.6100 -3.7976 0.4416 C 0 0 0 0 0 0 -3.6831 -2.9865 -1.5370 C 0 0 0 0 0 0 -2.7522 -1.9254 -1.6391 C 0 0 0 0 0 0 -1.7302 -1.8242 -0.6503 C 0 0 0 0 0 0 -0.9951 -0.7083 -1.0137 N 0 0 0 0 0 0 -1.5984 -0.2401 -2.1265 C 0 0 0 0 0 0 -2.6572 -0.9159 -2.5788 N 0 0 0 0 0 0 0.1964 -0.1524 -0.3103 C 0 0 1 0 0 0 0.1992 -0.5894 0.6894 H 0 0 0 0 0 0 1.5301 -0.3463 -0.9779 C 0 0 0 0 0 0 1.8769 -1.3083 -1.8520 C 0 0 0 0 0 0 1.0774 -2.3346 -2.1897 F 0 0 0 0 0 0 3.0630 -1.3440 -2.4802 F 0 0 0 0 0 0 2.3387 0.8730 -0.6367 C 0 0 1 0 0 0 2.7406 1.3254 -1.5451 H 0 0 0 0 0 0 1.3084 1.7962 0.0680 C 0 0 2 0 0 0 1.4544 1.7582 1.1501 H 0 0 0 0 0 0 0.0330 1.2191 -0.2294 O 0 0 0 0 0 0 1.3402 3.2548 -0.4213 C 0 0 0 0 0 0 0.5632 4.0679 0.4371 O 0 0 0 0 0 0 3.3745 0.5269 0.2632 O 0 0 0 0 0 0 -4.6655 -3.1276 -2.4344 N 0 0 0 0 0 0 -0.8816 -2.6962 1.1538 H 0 0 0 0 0 0 -2.6288 -4.5632 1.2111 H 0 0 0 0 0 0 -1.2352 0.6465 -2.6279 H 0 0 0 0 0 0 2.3659 3.6262 -0.4015 H 0 0 0 0 0 0 0.9825 3.3346 -1.4483 H 0 0 0 0 0 0 0.6509 4.9728 0.1760 H 0 0 0 0 0 0 4.1683 0.3435 -0.2203 H 0 0 0 0 0 0 -5.3885 -3.8279 -2.3944 H 0 0 0 0 0 0 -4.7352 -2.4390 -3.1752 H 0 0 0 0 0 0 -3.5728 -3.8676 -0.5123 N 0 3 0 0 0 0 -4.2420 -4.6368 -0.4348 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 25 1 0 0 0 2 33 2 0 0 0 3 4 2 0 0 0 3 23 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 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 23 31 1 0 0 0 23 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC03777877 > 9_R_19_6_11_10 > 15_S_22_17_11_16 > 17_R_19_15_20_18 > 63.341 > 0.000110652 > 1 > 9_R_19_6_11_10 > 15_S_22_17_11_16 > 17_R_19_15_20_18 > 9_R_19_6_11_10 > 15_S_22_17_11_16 > 17_R_19_15_20_18 > ZINC03777877-695 $$$$ 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 > ZINC03777889-696 $$$$ ZINC03778208 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.5882 7.6638 5.1729 C 0 0 0 0 0 0 0.0218 6.3638 4.6792 C 0 0 0 0 0 0 0.4159 6.1763 3.3938 C 0 0 0 0 0 0 0.9799 4.9973 2.9244 N 0 0 0 0 0 0 1.1112 3.9072 3.8065 C 0 0 0 0 0 0 1.5482 2.8130 3.4649 O 0 0 0 0 0 0 0.7156 4.1041 5.1196 N 0 0 0 0 0 0 0.8155 3.3282 5.7528 H 0 0 0 0 0 0 0.1767 5.2724 5.6409 C 0 0 0 0 0 0 -0.1311 5.3181 6.8299 O 0 0 0 0 0 0 1.3491 4.8646 1.4604 C 0 0 1 0 0 0 1.0722 5.8024 0.9754 H 0 0 0 0 0 0 2.8139 4.5265 1.1981 C 0 0 0 0 0 0 2.7017 3.8682 -0.1621 C 0 0 1 0 0 0 3.5158 3.1639 -0.3415 H 0 0 0 0 0 0 1.3178 3.1661 -0.1304 C 0 0 2 0 0 0 0.5833 3.8468 0.8939 O 0 0 0 0 0 0 1.4587 1.6959 0.3313 C 0 0 0 0 0 0 0.1826 1.1046 0.4693 O 0 0 0 0 0 0 0.6535 3.2574 -1.4454 N 0 0 0 0 0 0 -0.5810 3.1495 -1.4736 N 0 3 0 0 0 0 -1.7124 3.1664 -1.5951 N 0 5 0 0 0 0 2.7454 4.8633 -1.1728 O 0 0 0 0 0 0 0.0161 8.0783 5.9806 H 0 0 0 0 0 0 -0.6593 8.4109 4.3830 H 0 0 0 0 0 0 -1.5910 7.4827 5.5616 H 0 0 0 0 0 0 0.2819 6.9972 2.7043 H 0 0 0 0 0 0 3.1954 3.8174 1.9297 H 0 0 0 0 0 0 3.4382 5.4201 1.2177 H 0 0 0 0 0 0 1.9959 1.6213 1.2764 H 0 0 0 0 0 0 2.0321 1.1223 -0.3983 H 0 0 0 0 0 0 -0.2643 1.5813 1.1582 H 0 0 0 0 0 0 2.2511 4.5204 -1.9092 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 23 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 21 22 2 0 0 0 23 33 1 0 0 0 M CHG 2 21 1 22 -1 M END > ZINC03778208 > 11_R_17_4_13_12 > 14_S_23_16_13_15 > 16_R_17_20_14_18 > -30.4391 > 0.000116534 > 1 > 11_R_17_4_13_12 > 14_S_23_16_13_15 > 16_R_17_20_14_18 > 11_R_17_4_13_12 > 14_S_23_16_13_15 > 16_R_17_20_14_18 > ZINC03778208-697 $$$$ ZINC03778214 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.1828 -2.4611 -2.5083 C 0 0 0 0 0 0 0.5555 -1.9317 -1.2310 C 0 0 0 0 0 0 0.6122 -2.6012 -0.0512 C 0 0 0 0 0 0 0.0466 -2.1277 1.1255 N 0 0 0 0 0 0 -0.6053 -0.8822 1.1208 C 0 0 0 0 0 0 -1.1151 -0.3992 2.1277 O 0 0 0 0 0 0 -0.6649 -0.2026 -0.0847 N 0 0 0 0 0 0 -1.1342 0.6876 -0.0907 H 0 0 0 0 0 0 -0.1283 -0.6390 -1.2892 C 0 0 0 0 0 0 -0.2541 0.0580 -2.2939 O 0 0 0 0 0 0 0.1302 -2.8773 2.4375 C 0 0 1 0 0 0 0.4470 -2.1435 3.1834 H 0 0 0 0 0 0 -1.2081 -3.5501 2.7549 C 0 0 0 0 0 0 -0.9704 -4.9532 2.2420 C 0 0 0 0 0 0 0.5060 -5.1860 2.5748 C 0 0 2 0 0 0 1.0809 -3.9010 2.3217 O 0 0 0 0 0 0 1.1273 -6.2313 1.6168 C 0 0 0 0 0 0 2.4350 -6.6059 2.0083 O 0 0 0 0 0 0 0.6362 -5.5742 3.9884 N 0 0 0 0 0 0 1.7347 -5.3949 4.5361 N 0 3 0 0 0 0 2.6605 -5.1903 5.1664 N 0 5 0 0 0 0 0.4207 -2.5795 -3.2793 H 0 0 0 0 0 0 1.9294 -1.7569 -2.8774 H 0 0 0 0 0 0 1.6696 -3.4241 -2.3580 H 0 0 0 0 0 0 1.1317 -3.5461 -0.0414 H 0 0 0 0 0 0 -1.3479 -3.5520 3.8364 H 0 0 0 0 0 0 -2.0558 -3.0444 2.2922 H 0 0 0 0 0 0 -1.1274 -4.9702 1.1624 H 0 0 0 0 0 0 -1.6371 -5.6907 2.6899 H 0 0 0 0 0 0 0.5122 -7.1325 1.6092 H 0 0 0 0 0 0 1.1462 -5.8561 0.5933 H 0 0 0 0 0 0 2.7844 -7.2138 1.3745 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 20 21 2 0 0 0 M CHG 2 20 1 21 -1 M END > ZINC03778214 > 11_R_16_4_13_12 > 15_S_16_19_17_14 > -33.7286 > 0.000110842 > 1 > 11_R_16_4_13_12 > 15_S_16_19_17_14 > 11_R_16_4_13_12 > 15_S_16_19_17_14 > ZINC03778214-698 $$$$ ZINC03778217 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.4553 5.1043 0.8077 C 0 0 0 0 0 0 -0.8751 5.0809 0.6695 N 0 0 0 0 0 0 -1.4672 3.9765 0.1709 C 0 0 0 0 0 0 -0.6639 2.8678 -0.1876 C 0 0 0 0 0 0 0.7307 3.0289 0.0279 C 0 0 0 0 0 0 1.3413 4.1452 0.5193 N 0 0 0 0 0 0 1.3088 1.8392 -0.3633 N 0 0 0 0 0 0 0.2608 1.0836 -0.8514 C 0 0 0 0 0 0 -0.9266 1.6192 -0.7345 N 0 0 0 0 0 0 2.7700 1.5161 -0.3676 C 0 0 1 0 0 0 3.2002 2.1900 -1.1105 H 0 0 0 0 0 0 3.3771 1.6285 1.0293 C 0 0 0 0 0 0 2.9651 0.3048 1.6305 C 0 0 0 0 0 0 3.1159 -0.6616 0.4467 C 0 0 2 0 0 0 2.8892 0.1643 -0.7069 O 0 0 0 0 0 0 2.0432 -1.7753 0.5224 C 0 0 0 0 0 0 2.2137 -2.7435 -0.4957 O 0 0 0 0 0 0 4.4795 -1.2095 0.4416 N 0 0 0 0 0 0 4.9103 -1.6695 -0.6265 N 0 3 0 0 0 0 5.4465 -2.0492 -1.5565 N 0 5 0 0 0 0 -2.7951 3.9852 0.0301 N 0 0 0 0 0 0 0.8670 6.0214 1.2065 H 0 0 0 0 0 0 0.4079 0.1111 -1.3036 H 0 0 0 0 0 0 4.4617 1.6895 0.9335 H 0 0 0 0 0 0 3.0248 2.4969 1.5830 H 0 0 0 0 0 0 1.9245 0.3685 1.9534 H 0 0 0 0 0 0 3.5628 0.0260 2.4990 H 0 0 0 0 0 0 2.1144 -2.2845 1.4849 H 0 0 0 0 0 0 1.0379 -1.3580 0.4677 H 0 0 0 0 0 0 1.5603 -3.4185 -0.3903 H 0 0 0 0 0 0 -3.2372 3.1656 -0.3591 H 0 0 0 0 0 0 -3.3185 4.8046 0.2896 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 19 20 2 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M CHG 2 19 1 20 -1 M END > ZINC03778217 > 10_R_15_7_12_11 > 14_S_15_18_16_13 > -5.69191 > 0.000174056 > 1 > 10_R_15_7_12_11 > 14_S_15_18_16_13 > 10_R_15_7_12_11 > 14_S_15_18_16_13 > ZINC03778217-699 $$$$ ZINC03778222 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.2680 -3.8641 0.6342 C 0 0 0 0 0 0 1.7741 -2.7031 1.1178 C 0 0 0 0 0 0 1.8289 -1.5133 0.4053 N 0 0 0 0 0 0 2.3632 -1.5179 -0.9049 C 0 0 0 0 0 0 2.3847 -0.5131 -1.6083 O 0 0 0 0 0 0 2.8682 -2.6997 -1.3748 N 0 0 0 0 0 0 2.8443 -3.8179 -0.6880 C 0 0 0 0 0 0 3.3674 -4.9067 -1.2633 N 0 0 0 0 0 0 1.2003 -0.2622 0.9856 C 0 0 1 0 0 0 0.8852 -0.5197 1.9971 H 0 0 0 0 0 0 2.1206 0.9665 0.9963 C 0 0 0 0 0 0 1.4196 1.9236 0.0488 C 0 0 0 0 0 0 -0.0417 1.4580 0.0504 C 0 0 2 0 0 0 0.0682 0.0491 0.2373 O 0 0 0 0 0 0 -0.6955 1.7078 -1.3296 C 0 0 0 0 0 0 -2.1027 1.5428 -1.3069 O 0 0 0 0 0 0 -0.7610 2.1038 1.1613 N 0 0 0 0 0 0 -1.8114 1.5727 1.5516 N 0 3 0 0 0 0 -2.7163 1.1068 2.0622 N 0 5 0 0 0 0 2.2158 -4.7607 1.2343 H 0 0 0 0 0 0 1.3280 -2.7233 2.1009 H 0 0 0 0 0 0 3.3707 -5.8020 -0.8031 H 0 0 0 0 0 0 3.7445 -4.7990 -2.1932 H 0 0 0 0 0 0 2.1425 1.3752 2.0067 H 0 0 0 0 0 0 3.1400 0.7251 0.6944 H 0 0 0 0 0 0 1.8490 1.8260 -0.9482 H 0 0 0 0 0 0 1.5364 2.9676 0.3405 H 0 0 0 0 0 0 -0.4863 2.7252 -1.6631 H 0 0 0 0 0 0 -0.2585 1.0379 -2.0730 H 0 0 0 0 0 0 -2.4009 1.4326 -2.1969 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 18 19 2 0 0 0 M CHG 2 18 1 19 -1 M END > ZINC03778222 > 9_R_14_3_11_10 > 13_S_14_17_15_12 > -25.0148 > 9.45426e-05 > 1 > 9_R_14_3_11_10 > 13_S_14_17_15_12 > 9_R_14_3_11_10 > 13_S_14_17_15_12 > ZINC03778222-700 $$$$ 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 > ZINC03782498-701 $$$$ ZINC03782958 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.0315 2.1757 -0.2591 C 0 0 0 0 0 0 1.1696 3.5630 -0.0502 C 0 0 0 0 0 0 0.0173 4.3537 0.1538 C 0 0 0 0 0 0 0.1555 5.7458 0.3634 N 0 0 0 0 0 0 -0.6482 6.3355 0.5099 H 0 0 0 0 0 0 1.3385 6.3874 0.3862 C 0 0 0 0 0 0 1.4054 7.5967 0.5736 O 0 0 0 0 0 0 2.6259 5.5098 0.1610 C 0 0 0 0 0 0 3.7481 5.9983 0.1636 O 0 0 0 0 0 0 2.4393 4.1923 -0.0355 N 0 0 0 0 0 0 3.2826 3.6568 -0.1782 H 0 0 0 0 0 0 -1.3920 2.4314 -0.0669 C 0 0 0 0 0 0 -0.2553 1.5895 -0.2603 C 0 0 0 0 0 0 -0.3536 0.1303 -0.4341 N 0 3 0 0 0 0 0.4922 -0.4046 -1.1379 O 0 0 0 0 0 0 -1.2528 -0.4660 0.1432 O 0 5 0 0 0 0 -2.6786 2.0091 -0.0994 N 0 0 0 0 0 0 -3.2685 1.4020 -1.2964 C 0 0 0 0 0 0 -4.3341 0.3527 -0.9341 C 0 0 0 0 0 0 -5.2902 0.9481 -0.0688 O 0 0 0 0 0 0 -4.7110 1.3577 1.1612 C 0 0 0 0 0 0 -3.6744 2.4565 0.8763 C 0 0 0 0 0 0 1.9024 1.5516 -0.4064 H 0 0 0 0 0 0 -3.7315 2.1909 -1.8913 H 0 0 0 0 0 0 -2.5068 0.9476 -1.9303 H 0 0 0 0 0 0 -3.8887 -0.5246 -0.4617 H 0 0 0 0 0 0 -4.8392 0.0027 -1.8350 H 0 0 0 0 0 0 -4.2574 0.5063 1.6724 H 0 0 0 0 0 0 -5.4961 1.7394 1.8149 H 0 0 0 0 0 0 -3.1888 2.7465 1.8095 H 0 0 0 0 0 0 -4.1810 3.3421 0.4901 H 0 0 0 0 0 0 -1.1977 3.7636 0.1369 N 0 3 0 0 0 0 -2.0207 4.3566 0.2627 H 0 0 0 0 0 0 1 13 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 32 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 32 33 1 0 0 0 M CHG 3 14 1 16 -1 32 1 M END > ZINC03782958 > 42.1456 > 8.54073e-05 > 1 > ZINC03782958-702 $$$$ ZINC03783794 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.5274 8.8018 0.1047 C 0 0 0 0 0 0 0.0915 7.5127 0.7780 C 0 0 0 0 0 0 -0.5087 6.4976 0.1062 C 0 0 0 0 0 0 -0.9093 5.3127 0.7057 N 0 0 0 0 0 0 -0.7046 5.1357 2.0890 C 0 0 0 0 0 0 -1.0826 4.1476 2.7119 O 0 0 0 0 0 0 -0.0824 6.1714 2.7680 N 0 0 0 0 0 0 0.0607 6.0519 3.7574 H 0 0 0 0 0 0 0.3441 7.3707 2.2126 C 0 0 0 0 0 0 0.8840 8.2111 2.9287 O 0 0 0 0 0 0 -1.4936 4.2082 -0.0611 C 0 0 1 0 0 0 -1.5445 4.5024 -1.1111 H 0 0 0 0 0 0 -0.7229 2.9093 0.0127 C 0 0 0 0 0 0 -0.9972 1.7581 0.7947 C 0 0 0 0 0 0 -0.0955 0.8339 0.5751 N 0 0 0 0 0 0 1.5444 0.9729 -0.6939 H 0 0 0 0 0 0 0.7234 1.4335 -0.3222 N 0 0 3 0 0 0 0.3617 2.6882 -0.6937 N 0 0 0 0 0 0 -2.7988 3.9535 0.3668 O 0 0 0 0 0 0 -3.7482 4.9920 0.1680 C 0 0 0 0 0 0 -4.8925 4.7031 1.1390 C 0 0 0 0 0 0 -4.4251 4.9826 2.4405 O 0 0 0 0 0 0 0.0293 9.6537 0.5691 H 0 0 0 0 0 0 1.6035 8.9382 0.2189 H 0 0 0 0 0 0 0.2944 8.8095 -0.9595 H 0 0 0 0 0 0 -0.6754 6.6196 -0.9542 H 0 0 0 0 0 0 -1.8047 1.6057 1.4967 H 0 0 0 0 0 0 -3.3514 5.9917 0.3509 H 0 0 0 0 0 0 -4.0978 4.9642 -0.8645 H 0 0 0 0 0 0 -5.7510 5.3414 0.9268 H 0 0 0 0 0 0 -5.2240 3.6664 1.0654 H 0 0 0 0 0 0 -3.5898 4.5405 2.5479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 14 1 0 0 0 13 18 2 0 0 0 14 27 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC03783794 > 11_R_19_4_13_12 > -39.2679 > 4.13414e-05 > 1 > 11_R_19_4_13_12 > 11_R_19_4_13_12 > ZINC03783794-703 $$$$ ZINC03795922 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -0.1676 10.2152 0.4186 C 0 0 0 0 0 0 -0.5112 8.7291 0.4712 C 0 0 0 0 0 0 -1.6968 8.4128 0.5785 O 0 0 0 0 0 0 0.6081 7.7392 0.3899 C 0 0 0 0 0 0 1.9420 8.1973 0.2676 C 0 0 0 0 0 0 3.0125 7.2921 0.1892 C 0 0 0 0 0 0 2.7746 5.9095 0.2311 C 0 0 0 0 0 0 1.4528 5.4225 0.3528 C 0 0 0 0 0 0 0.3751 6.3348 0.4317 C 0 0 0 0 0 0 -0.8867 5.8139 0.5487 O 0 0 0 0 0 0 1.1176 4.0434 0.4030 N 0 0 0 0 0 0 1.8744 2.9361 0.3548 C 0 0 0 0 0 0 3.1060 2.9393 0.2484 O 0 0 0 0 0 0 1.0582 1.6637 0.4450 C 0 0 0 0 0 0 0.5219 -0.3645 0.5227 N 0 0 0 0 0 0 -0.5952 0.3753 0.6077 N 0 0 0 0 0 0 -0.2836 1.6789 0.5606 N 0 0 0 0 0 0 4.2760 7.7640 0.0728 F 0 0 0 0 0 0 0.4822 10.4857 1.2503 H 0 0 0 0 0 0 0.3293 10.4583 -0.5201 H 0 0 0 0 0 0 -1.0773 10.8114 0.4879 H 0 0 0 0 0 0 2.1822 9.2480 0.2306 H 0 0 0 0 0 0 3.6224 5.2458 0.1682 H 0 0 0 0 0 0 -1.5632 6.4810 0.5968 H 0 0 0 0 0 0 0.1315 3.8144 0.4917 H 0 0 0 0 0 0 1.5962 0.4351 0.4175 N 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 17 2 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 M CHG 1 26 -1 M END > ZINC03795922 > 16.4647 > 7.2278e-05 > 1 > ZINC03795922-704 $$$$ ZINC03799186 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.7643 4.6692 0.6040 C 0 0 0 0 0 0 2.8508 3.6830 0.5208 C 0 0 0 0 0 0 2.9155 2.5542 1.3195 N 0 0 0 0 0 0 3.9478 2.3841 2.2828 C 0 0 0 0 0 0 3.9672 1.3750 2.9896 O 0 0 0 0 0 0 4.8579 3.3936 2.3411 N 0 0 0 0 0 0 4.8389 4.5436 1.5571 C 0 0 0 0 0 0 5.8224 5.3339 1.8263 N 0 0 0 0 0 0 6.4740 4.6636 2.8025 N 0 0 0 0 0 0 7.3083 5.0512 3.2191 H 0 0 0 0 0 0 5.9254 3.4970 3.1377 C 0 0 0 0 0 0 6.3562 2.7320 3.9967 O 0 0 0 0 0 0 1.8630 1.4741 1.2175 C 0 0 1 0 0 0 2.3869 0.5219 1.3370 H 0 0 0 0 0 0 0.7221 1.6728 2.2384 C 0 0 0 0 0 0 -0.4554 2.0190 1.3397 C 0 0 1 0 0 0 -0.4704 3.0919 1.1413 H 0 0 0 0 0 0 -0.1070 1.2646 0.0536 C 0 0 2 0 0 0 -0.2716 0.1938 0.1901 H 0 0 0 0 0 0 1.2884 1.5265 -0.0569 O 0 0 0 0 0 0 -0.8414 1.7890 -1.1909 C 0 0 0 0 0 0 -0.7107 0.8686 -2.2588 O 0 0 0 0 0 0 -1.6813 1.6157 1.9218 O 0 0 0 0 0 0 0.5143 0.5138 2.8685 F 0 0 0 0 0 0 0.9815 2.6460 3.1149 F 0 0 0 0 0 0 3.6745 5.5302 -0.0426 H 0 0 0 0 0 0 2.0498 3.7841 -0.1962 H 0 0 0 0 0 0 -1.9042 1.9009 -0.9705 H 0 0 0 0 0 0 -0.4652 2.7702 -1.4825 H 0 0 0 0 0 0 -1.1464 1.2153 -3.0229 H 0 0 0 0 0 0 -1.5180 0.8027 2.3803 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 M END > ZINC03799186 > 13_R_20_3_15_14 > 16_R_23_15_18_17 > 18_R_20_16_21_19 > 58.8023 > 7.51265e-05 > 1 > 13_R_20_3_15_14 > 16_R_23_15_18_17 > 18_R_20_16_21_19 > 13_R_20_3_15_14 > 16_R_23_15_18_17 > 18_R_20_16_21_19 > ZINC03799186-705 $$$$ ZINC03800833 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.2576 2.3521 3.1674 C 0 0 0 0 0 0 1.2888 1.7725 2.4637 N 0 0 0 0 0 0 1.7958 1.8008 1.1705 C 0 0 0 0 0 0 3.0370 2.3801 1.1425 C 0 0 0 0 0 0 3.3287 2.7516 2.4516 N 0 0 0 0 0 0 4.5485 3.3799 2.9443 C 0 0 2 0 0 0 5.0829 3.7983 2.0901 H 0 0 0 0 0 0 5.4725 2.3760 3.6564 C 0 0 0 0 0 0 6.1527 3.1773 4.7692 C 0 0 1 0 0 0 6.9534 3.7650 4.3147 H 0 0 0 0 0 0 5.0369 4.1224 5.2275 C 0 0 2 0 0 0 4.3530 3.5924 5.8929 H 0 0 0 0 0 0 4.3030 4.5280 3.9456 C 0 0 0 0 0 0 5.5717 5.2390 5.8972 O 0 0 0 0 0 0 6.7393 2.2970 5.8886 C 0 0 0 0 0 0 7.3761 3.1106 6.8570 O 0 0 0 0 0 0 3.8616 2.5735 0.0527 N 0 0 0 0 0 0 3.3251 2.1324 -1.0555 C 0 0 0 0 0 0 2.0588 1.5223 -1.1623 N 0 0 0 0 0 0 1.2331 1.3132 -0.1182 C 0 0 0 0 0 0 0.1369 0.7725 -0.2430 O 0 0 0 0 0 0 4.3177 2.3408 -2.5193 Cl 0 0 0 0 0 0 2.1889 2.4850 4.2375 H 0 0 0 0 0 0 4.8879 1.5650 4.0936 H 0 0 0 0 0 0 6.1908 1.9247 2.9710 H 0 0 0 0 0 0 4.7337 5.4454 3.5408 H 0 0 0 0 0 0 3.2499 4.7384 4.1342 H 0 0 0 0 0 0 6.2491 4.9017 6.4787 H 0 0 0 0 0 0 5.9601 1.7023 6.3680 H 0 0 0 0 0 0 7.4695 1.6006 5.4736 H 0 0 0 0 0 0 7.8082 2.5543 7.4911 H 0 0 0 0 0 0 1.7329 1.2158 -2.0617 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 20 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 15 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC03800833 > 6_R_5_13_8_7 > 9_R_11_15_8_10 > 11_S_14_9_13_12 > 26.2934 > 0.000101318 > 1 > 6_R_5_13_8_7 > 9_R_11_15_8_10 > 11_S_14_9_13_12 > 6_R_5_13_8_7 > 9_R_11_15_8_10 > 11_S_14_9_13_12 > ZINC03800833-706 $$$$ ZINC03804364 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.6218 2.9346 -2.3720 C 0 0 0 0 0 0 1.6654 3.0803 -3.2242 C 0 0 0 0 0 0 1.9634 2.0251 -4.1931 C 0 0 0 0 0 0 2.8814 2.0315 -5.0108 O 0 0 0 0 0 0 1.1032 0.9316 -4.1476 N 0 0 0 0 0 0 1.2740 0.1918 -4.8092 H 0 0 0 0 0 0 0.0325 0.7793 -3.2800 C 0 0 0 0 0 0 -0.6633 -0.2294 -3.3275 O 0 0 0 0 0 0 -0.2015 1.8133 -2.3559 N 0 0 0 0 0 0 -1.3805 1.6758 -1.4163 C 0 0 1 0 0 0 -2.2282 1.3796 -2.0398 H 0 0 0 0 0 0 -1.0674 0.6869 -0.2881 C 0 0 0 0 0 0 -0.6401 1.6198 0.8235 C 0 0 1 0 0 0 0.3971 1.9158 0.6555 H 0 0 0 0 0 0 -1.5748 2.8301 0.6135 C 0 0 2 0 0 0 -1.6256 2.9150 -0.8140 O 0 0 0 0 0 0 -0.9415 4.1245 1.1799 C 0 0 0 0 0 0 -1.8069 5.2427 1.0721 O 0 0 0 0 0 0 -2.9093 2.5621 1.1806 N 0 0 0 0 0 0 -3.8605 3.2331 0.7602 N 0 3 0 0 0 0 -4.8143 3.7147 0.3666 N 0 5 0 0 0 0 -0.7526 1.0036 2.0971 O 0 0 0 0 0 0 2.6445 4.5026 -3.1722 Cl 0 0 0 0 0 0 0.4413 3.7464 -1.6845 H 0 0 0 0 0 0 -1.9904 0.1664 -0.0284 H 0 0 0 0 0 0 -0.3156 -0.0502 -0.5698 H 0 0 0 0 0 0 -0.7087 3.9765 2.2360 H 0 0 0 0 0 0 0.0011 4.3460 0.6787 H 0 0 0 0 0 0 -1.3983 5.9890 1.4843 H 0 0 0 0 0 0 -0.2210 0.2223 2.1164 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 22 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 20 21 2 0 0 0 22 30 1 0 0 0 M CHG 2 20 1 21 -1 M END > ZINC03804364 > 10_R_16_9_12_11 > 13_S_22_15_12_14 > 15_R_16_19_13_17 > -6.57876 > 8.28603e-05 > 1 > 10_R_16_9_12_11 > 13_S_22_15_12_14 > 15_R_16_19_13_17 > 10_R_16_9_12_11 > 13_S_22_15_12_14 > 15_R_16_19_13_17 > ZINC03804364-707 $$$$ ZINC03806493 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.1792 1.5344 0.0709 C 0 0 0 0 0 0 1.0736 2.2081 0.0759 C 0 0 0 0 0 0 2.1378 1.3630 -0.0749 C 0 0 0 0 0 0 1.6455 -0.2989 -0.2156 S 0 0 0 0 0 0 -0.0297 0.1803 -0.0813 C 0 0 0 0 0 0 -1.3365 -1.0081 -0.1387 S 0 0 0 0 0 0 -0.8772 -2.1895 0.6009 O 0 0 0 0 0 0 -2.5899 -0.3183 0.1919 O 0 0 0 0 0 0 -1.4149 -1.4561 -1.7720 N 0 0 0 0 0 0 3.8190 1.8650 -0.1133 S 0 0 0 0 0 0 3.6500 3.6712 -0.3458 C 0 0 1 0 0 0 3.3957 3.8338 -1.3943 H 0 0 0 0 0 0 2.4912 4.2409 0.5119 C 0 0 0 0 0 0 1.2123 3.5973 0.2241 N 0 0 0 0 0 0 4.9728 4.3994 -0.0512 C 0 0 0 0 0 0 6.1127 4.0256 -1.0097 C 0 0 0 0 0 0 7.2356 4.8379 -0.7336 O 0 0 0 0 0 0 -1.1318 2.0317 0.1762 H 0 0 0 0 0 0 -0.6336 -2.0758 -1.9724 H 0 0 0 0 0 0 -2.2993 -1.9351 -1.9243 H 0 0 0 0 0 0 2.7178 4.1161 1.5721 H 0 0 0 0 0 0 2.3904 5.3130 0.3371 H 0 0 0 0 0 0 0.3786 4.1445 0.3844 H 0 0 0 0 0 0 4.8031 5.4748 -0.1180 H 0 0 0 0 0 0 5.2789 4.2041 0.9774 H 0 0 0 0 0 0 6.3895 2.9767 -0.8942 H 0 0 0 0 0 0 5.8087 4.1714 -2.0472 H 0 0 0 0 0 0 7.9581 4.5586 -1.2771 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 14 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 19 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 22 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC03806493 > 11_R_10_13_15_12 > -32.5274 > 0.00010562 > 1 > 11_R_10_13_15_12 > 11_R_10_13_15_12 > ZINC03806493-708 $$$$ ZINC03806494 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.1302 -0.8776 -0.6188 C 0 0 0 0 0 0 -0.8433 -2.2702 -0.5342 C 0 0 0 0 0 0 0.2977 -2.5375 0.1667 C 0 0 0 0 0 0 1.0759 -1.0932 0.7445 S 0 0 0 0 0 0 -0.1830 -0.1189 0.0202 C 0 0 0 0 0 0 -0.1817 1.6462 0.1583 S 0 0 0 0 0 0 1.0234 2.1576 -0.5043 O 0 0 0 0 0 0 -1.5281 2.0912 -0.2229 O 0 0 0 0 0 0 -0.0231 1.9427 1.8206 N 0 0 0 0 0 0 0.9222 -4.1697 0.4242 S 0 0 0 0 0 0 1.9551 -4.4166 -0.5926 O 0 0 0 0 0 0 1.2283 -4.3081 1.8564 O 0 0 0 0 0 0 -0.5594 -5.1893 0.0337 C 0 0 1 0 0 0 -1.2380 -5.0681 0.8765 H 0 0 0 0 0 0 -1.2302 -4.6530 -1.2469 C 0 0 0 0 0 0 -1.6588 -3.2672 -1.0960 N 0 0 0 0 0 0 -0.1786 -6.6743 -0.0985 C 0 0 0 0 0 0 0.5556 -7.2518 1.1216 C 0 0 0 0 0 0 0.6264 -8.6534 0.9828 O 0 0 0 0 0 0 -1.9921 -0.4686 -1.1253 H 0 0 0 0 0 0 0.2940 2.9016 1.9432 H 0 0 0 0 0 0 -0.9250 1.7966 2.2668 H 0 0 0 0 0 0 -0.5352 -4.7195 -2.0866 H 0 0 0 0 0 0 -2.0965 -5.2642 -1.5032 H 0 0 0 0 0 0 -2.4398 -2.9701 -1.6690 H 0 0 0 0 0 0 -1.0873 -7.2511 -0.2747 H 0 0 0 0 0 0 0.4474 -6.8136 -0.9814 H 0 0 0 0 0 0 1.5689 -6.8546 1.2002 H 0 0 0 0 0 0 0.0320 -7.0093 2.0476 H 0 0 0 0 0 0 1.1576 -9.0007 1.6852 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 21 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC03806494 > 13_R_10_15_17_14 > -64.046 > 8.42904e-05 > 1 > 13_R_10_15_17_14 > 13_R_10_15_17_14 > ZINC03806494-709 $$$$ ZINC03806495 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 5.5814 1.7632 -1.9018 C 0 0 0 0 0 0 4.5139 2.6593 -2.1542 O 0 0 0 0 0 0 3.5871 2.8475 -1.2071 C 0 0 0 0 0 0 3.5958 2.3271 -0.0905 O 0 0 0 0 0 0 2.5015 3.8315 -1.6484 C 0 0 0 0 0 0 1.2113 3.7729 -0.7999 C 0 0 2 0 0 0 1.4581 3.5699 0.2428 H 0 0 0 0 0 0 0.2744 2.6198 -1.2489 C 0 0 0 0 0 0 0.7208 1.6646 -1.8778 O 0 0 0 0 0 0 -1.0356 2.6476 -0.9482 N 0 0 0 0 0 0 -1.7477 3.7373 -0.3933 C 0 0 0 0 0 0 -3.0944 3.6501 0.0568 C 0 0 0 0 0 0 -3.5458 4.8637 0.5111 C 0 0 0 0 0 0 -2.3353 6.1231 0.3835 S 0 0 0 0 0 0 -1.2049 4.9848 -0.2894 C 0 0 0 0 0 0 0.4136 5.4153 -0.7753 S 0 0 0 0 0 0 -5.1531 5.2003 1.1714 S 0 0 0 0 0 0 -5.7557 6.2825 0.3847 O 0 0 0 0 0 0 -5.8113 3.8986 1.3396 O 0 0 0 0 0 0 -4.8524 5.7990 2.7293 N 0 0 0 0 0 0 5.2055 0.7579 -1.7062 H 0 0 0 0 0 0 6.2419 1.7179 -2.7674 H 0 0 0 0 0 0 6.1673 2.0889 -1.0413 H 0 0 0 0 0 0 2.2706 3.6565 -2.6995 H 0 0 0 0 0 0 2.9337 4.8297 -1.5896 H 0 0 0 0 0 0 -1.5556 1.8247 -1.2073 H 0 0 0 0 0 0 -3.6839 2.7449 0.0404 H 0 0 0 0 0 0 -5.6819 6.2980 3.0425 H 0 0 0 0 0 0 -4.6441 5.0173 3.3454 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 M END > ZINC03806495 > 6_R_16_8_5_7 > -58.2999 > 0.000120813 > 1 > 6_R_16_8_5_7 > 6_R_16_8_5_7 > ZINC03806495-710 $$$$ 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 > ZINC03807070-711 $$$$ ZINC03807954 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -3.4550 0.5779 -2.3358 C 0 0 0 0 0 0 -2.1029 0.0348 -1.8568 C 0 0 0 0 0 0 -1.2330 -0.0670 -2.9395 O 0 0 0 0 0 0 -0.1794 0.8607 -2.7408 C 0 0 1 0 0 0 0.7983 0.4405 -2.9821 H 0 0 0 0 0 0 -0.4898 2.0817 -3.6449 C 0 0 1 0 0 0 -1.5652 2.1972 -3.7624 H 0 0 0 0 0 0 0.0669 3.3844 -3.0768 C 0 0 2 0 0 0 1.1582 3.3893 -3.0963 H 0 0 0 0 0 0 -0.4269 3.5289 -1.6415 C 0 0 0 0 0 0 0.1308 2.4614 -0.8964 O 0 0 0 0 0 0 -0.2629 1.1626 -1.2217 C 0 0 1 0 0 0 -1.5909 0.9168 -0.9068 O 0 0 0 0 0 0 0.6251 0.2093 -0.3902 C 0 0 0 0 0 0 0.0397 -0.0851 0.8695 O 0 0 0 0 0 0 -0.0322 1.1879 1.9698 S 0 0 0 0 0 0 -0.3626 0.5882 3.2670 O 0 0 0 0 0 0 1.1885 1.9893 1.8182 O 0 0 0 0 0 0 -1.3464 2.1833 1.6163 N 0 0 0 0 0 0 -0.4954 4.7613 -4.0632 Cl 0 0 0 0 0 0 0.0682 1.8787 -4.9332 O 0 0 0 0 0 0 -2.2596 -1.3559 -1.2273 C 0 0 0 0 0 0 -3.8440 -0.0489 -3.1388 H 0 0 0 0 0 0 -4.1684 0.5741 -1.5113 H 0 0 0 0 0 0 -3.3635 1.5998 -2.6973 H 0 0 0 0 0 0 -0.0826 4.4706 -1.2132 H 0 0 0 0 0 0 -1.5164 3.5213 -1.5798 H 0 0 0 0 0 0 0.7357 -0.7345 -0.9222 H 0 0 0 0 0 0 1.6277 0.6272 -0.2882 H 0 0 0 0 0 0 -2.0625 1.9719 2.3043 H 0 0 0 0 0 0 -1.6524 1.9307 0.6763 H 0 0 0 0 0 0 -0.1918 2.6020 -5.4871 H 0 0 0 0 0 0 -1.2967 -1.7595 -0.9207 H 0 0 0 0 0 0 -2.9092 -1.3006 -0.3535 H 0 0 0 0 0 0 -2.7012 -2.0411 -1.9514 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 13 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 12 1 0 0 0 4 6 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 26 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 14 15 1 0 0 0 14 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 19 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 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC03807954 > 4_S_3_12_6_5 > 6_S_21_8_4_7 > 8_S_20_6_10_9 > 12_S_13_11_4_14 > -67.9765 > 0.000161582 > 1 > 4_S_3_12_6_5 > 6_S_21_8_4_7 > 8_S_20_6_10_9 > 12_S_13_11_4_14 > 4_S_3_12_6_5 > 6_S_21_8_4_7 > 8_S_20_6_10_9 > 12_S_13_11_4_14 > ZINC03807954-712 $$$$ ZINC03808788 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.0916 1.4560 -0.2110 C 0 0 0 0 0 0 -0.6619 1.6344 1.1219 N 0 0 0 0 0 0 -2.0186 1.8052 1.4440 C 0 0 0 0 0 0 -2.0710 2.0125 2.7985 C 0 0 0 0 0 0 -0.7930 1.9247 3.3277 N 0 0 0 0 0 0 0.0167 1.6685 2.2996 C 0 0 0 0 0 0 1.4588 1.4679 2.5055 C 0 0 0 0 0 0 2.3481 1.1112 1.5659 N 0 0 0 0 0 0 3.6382 1.0021 2.0626 N 0 0 0 0 0 0 3.6902 1.2752 3.3674 C 0 0 0 0 0 0 2.1627 1.6999 4.1089 S 0 0 0 0 0 0 4.8538 1.2426 4.1099 N 0 0 0 0 0 0 6.2165 0.8629 3.8074 C 0 0 0 0 0 0 7.1591 1.5322 4.8119 C 0 0 0 0 0 0 6.6777 1.2671 6.1196 O 0 0 0 0 0 0 -3.1436 1.7640 0.5526 N 0 3 0 0 0 0 -3.0069 1.2784 -0.5639 O 0 0 0 0 0 0 -4.2119 2.1957 0.9711 O 0 5 0 0 0 0 0.0610 0.3953 -0.4121 H 0 0 0 0 0 0 0.8586 1.9812 -0.2957 H 0 0 0 0 0 0 -0.7322 1.8825 -0.9800 H 0 0 0 0 0 0 -2.9310 2.1908 3.4283 H 0 0 0 0 0 0 4.7652 1.4095 5.1064 H 0 0 0 0 0 0 6.3010 -0.2230 3.8684 H 0 0 0 0 0 0 6.4691 1.1505 2.7855 H 0 0 0 0 0 0 8.1742 1.1487 4.6974 H 0 0 0 0 0 0 7.1961 2.6105 4.6475 H 0 0 0 0 0 0 7.2933 1.6188 6.7461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC03808788 > -1.43748 > 6.16621e-05 > 1 > ZINC03808788-713 $$$$ ZINC03808788 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.0672 1.7382 -0.0993 C 0 0 0 0 0 0 -0.6495 1.6944 1.1906 N 0 0 0 0 0 0 -2.0000 1.8359 1.4271 C 0 0 0 0 0 0 -2.2187 1.7634 2.7770 C 0 0 0 0 0 0 -0.0422 1.5023 2.3813 C 0 0 0 0 0 0 1.3666 1.2391 2.6442 C 0 0 0 0 0 0 2.1332 0.4356 1.9033 N 0 0 0 0 0 0 3.4448 0.4100 2.3494 N 0 0 0 0 0 0 3.6354 1.2151 3.3975 C 0 0 0 0 0 0 2.2109 2.0884 3.9340 S 0 0 0 0 0 0 4.8457 1.3755 4.0341 N 0 0 0 0 0 0 6.1334 0.7260 3.9122 C 0 0 0 0 0 0 7.1820 1.5656 4.6515 C 0 0 0 0 0 0 6.6420 1.9470 5.9090 O 0 0 0 0 0 0 -3.0651 2.0207 0.4283 N 0 3 0 0 0 0 -2.7775 1.9519 -0.7577 O 0 0 0 0 0 0 -4.1919 2.2211 0.8624 O 0 5 0 0 0 0 -0.0059 0.7656 -0.5882 H 0 0 0 0 0 0 1.1168 1.9963 0.0419 H 0 0 0 0 0 0 -0.3665 2.5037 -0.7429 H 0 0 0 0 0 0 -3.1410 1.8300 3.3421 H 0 0 0 0 0 0 4.8769 1.9521 4.8713 H 0 0 0 0 0 0 6.0661 -0.2696 4.3536 H 0 0 0 0 0 0 6.4026 0.5976 2.8625 H 0 0 0 0 0 0 8.1032 0.9958 4.7865 H 0 0 0 0 0 0 7.4341 2.4610 4.0804 H 0 0 0 0 0 0 7.3369 2.3254 6.4306 H 0 0 0 0 0 0 -0.9842 1.5568 3.3370 N 0 3 0 0 0 0 -0.7995 1.4309 4.3276 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 15 1 0 0 0 4 21 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 28 2 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 28 29 1 0 0 0 M CHG 3 15 1 17 -1 28 1 M END > ZINC03808788 > -6.06313 > 8.08248e-05 > 1 > ZINC03808788-714 $$$$ ZINC03810553 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -3.0018 3.2274 2.6926 C 0 0 0 0 0 0 -3.4916 3.7833 3.8890 C 0 0 0 0 0 0 -2.6196 4.4804 4.7511 C 0 0 0 0 0 0 -1.2603 4.6164 4.4173 C 0 0 0 0 0 0 -0.7534 4.0533 3.2245 C 0 0 0 0 0 0 -1.6359 3.3543 2.3497 C 0 0 0 0 0 0 -1.2282 2.8215 1.1789 N 0 0 0 0 0 0 -0.5616 1.5206 1.1180 C 0 0 0 0 0 0 0.4353 1.4598 -0.0550 C 0 0 0 0 0 0 -0.2341 1.7846 -1.2699 O 0 0 0 0 0 0 -0.7614 3.1067 -1.2373 C 0 0 0 0 0 0 -1.7991 3.2280 -0.1043 C 0 0 0 0 0 0 0.6740 4.2570 2.9228 N 0 3 0 0 0 0 1.0853 5.4130 2.9315 O 0 0 0 0 0 0 1.3883 3.2734 2.7602 O 0 5 0 0 0 0 -3.1352 5.0382 5.9465 N 0 0 0 0 0 0 -2.5196 5.5404 6.5651 H 0 0 0 0 0 0 -4.4213 4.9482 6.3295 C 0 0 0 0 0 0 -4.8179 5.4502 7.3781 O 0 0 0 0 0 0 -5.3945 4.1680 5.3687 C 0 0 0 0 0 0 -6.5865 4.0313 5.6321 O 0 0 0 0 0 0 -4.8572 3.6589 4.2460 N 0 0 0 0 0 0 -5.4839 3.1606 3.6359 H 0 0 0 0 0 0 -3.6711 2.6958 2.0316 H 0 0 0 0 0 0 -0.5863 5.1559 5.0671 H 0 0 0 0 0 0 -1.3176 0.7444 0.9916 H 0 0 0 0 0 0 -0.0488 1.3009 2.0551 H 0 0 0 0 0 0 0.8563 0.4577 -0.1377 H 0 0 0 0 0 0 1.2712 2.1419 0.1095 H 0 0 0 0 0 0 0.0455 3.8293 -1.1028 H 0 0 0 0 0 0 -1.2271 3.3273 -2.1980 H 0 0 0 0 0 0 -2.1629 4.2551 -0.0471 H 0 0 0 0 0 0 -2.6604 2.5974 -0.3290 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 22 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC03810553 > 68.3772 > 0.000120542 > 1 > ZINC03810553-715 $$$$ ZINC03812255 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.2579 6.0620 -2.8833 C 0 0 0 0 0 0 2.1049 6.5633 -3.7380 N 0 0 0 0 0 0 2.0342 5.7052 -4.8351 C 0 0 0 0 0 0 1.1243 4.6967 -4.5902 C 0 0 0 0 0 0 0.6262 4.9256 -3.3257 N 0 0 0 0 0 0 -0.3627 4.1031 -2.6502 C 0 0 0 0 0 0 0.2495 2.8096 -2.0788 C 0 0 1 0 0 0 0.5818 2.1942 -2.9175 H 0 0 0 0 0 0 1.4686 3.0207 -1.1703 C 0 0 0 0 0 0 1.5111 1.7578 -0.3147 C 0 0 0 0 0 0 0.0376 1.4809 -0.0159 C 0 0 1 0 0 0 -0.2736 2.0704 0.8486 H 0 0 0 0 0 0 -0.7344 1.9575 -1.2557 C 0 0 0 0 0 0 -0.1922 0.1143 0.2436 O 0 0 0 0 0 0 0.7855 3.6702 -5.4318 N 0 0 0 0 0 0 1.4261 3.6953 -6.5808 C 0 0 0 0 0 0 2.3583 4.6647 -6.9229 N 0 0 0 0 0 0 2.7278 5.7243 -6.0938 C 0 0 0 0 0 0 3.5669 6.5202 -6.5102 O 0 0 0 0 0 0 1.1563 2.7284 -7.4590 N 0 0 0 0 0 0 1.0792 6.5040 -1.9129 H 0 0 0 0 0 0 -1.1601 3.8660 -3.3566 H 0 0 0 0 0 0 -0.8180 4.6951 -1.8554 H 0 0 0 0 0 0 1.3208 3.8926 -0.5318 H 0 0 0 0 0 0 2.3887 3.1736 -1.7362 H 0 0 0 0 0 0 2.1129 1.8792 0.5865 H 0 0 0 0 0 0 1.9415 0.9425 -0.8992 H 0 0 0 0 0 0 -1.0874 1.1182 -1.8573 H 0 0 0 0 0 0 -1.6170 2.5225 -0.9536 H 0 0 0 0 0 0 0.2880 -0.1371 1.0184 H 0 0 0 0 0 0 2.8393 4.6697 -7.8058 H 0 0 0 0 0 0 1.5971 2.6655 -8.3626 H 0 0 0 0 0 0 0.4767 2.0332 -7.1839 H 0 0 0 0 0 0 1 21 1 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 31 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 33 1 0 0 0 20 32 1 0 0 0 M END > ZINC03812255 > 7_S_6_13_9_8 > 11_S_14_13_10_12 > -10.0905 > 5.59997e-05 > 1 > 7_S_6_13_9_8 > 11_S_14_13_10_12 > 7_S_6_13_9_8 > 11_S_14_13_10_12 > ZINC03812255-716 $$$$ ZINC03813318 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -4.7420 0.3446 -0.3524 C 0 0 0 0 0 0 -4.8819 -0.9860 -1.5760 S 0 0 0 0 0 0 -4.2801 -2.4378 -0.7613 C 0 0 0 0 0 0 -5.2181 -3.4191 -0.3851 C 0 0 0 0 0 0 -4.7941 -4.5975 0.2562 C 0 0 0 0 0 0 -3.4281 -4.8004 0.5133 C 0 0 0 0 0 0 -2.4790 -3.8313 0.1342 C 0 0 0 0 0 0 -2.8989 -2.6256 -0.4985 C 0 0 0 0 0 0 -1.9871 -1.6293 -0.9083 N 0 0 0 0 0 0 -1.3972 -1.0556 0.0234 N 0 0 0 0 0 0 -0.3726 -0.0618 -0.4008 C 0 0 0 0 0 0 -0.3577 0.4531 -1.5171 O 0 0 0 0 0 0 0.5202 0.1977 0.5464 N 0 0 0 0 0 0 -0.7256 -4.2654 0.4914 S 0 0 2 0 0 0 -0.1477 -3.1680 1.3880 O 0 0 0 0 0 0 -0.0373 -4.0534 -1.2182 C 0 0 0 0 0 0 -5.6946 -5.5537 0.6248 O 0 0 0 0 0 0 -5.2811 0.0825 0.5579 H 0 0 0 0 0 0 -3.6995 0.5300 -0.0964 H 0 0 0 0 0 0 -5.1638 1.2669 -0.7516 H 0 0 0 0 0 0 -6.2639 -3.2533 -0.5968 H 0 0 0 0 0 0 -3.1051 -5.7093 1.0001 H 0 0 0 0 0 0 1.2690 0.8477 0.3733 H 0 0 0 0 0 0 0.4710 -0.3423 1.4005 H 0 0 0 0 0 0 0.4815 -3.0981 -1.2965 H 0 0 0 0 0 0 0.6757 -4.8490 -1.4309 H 0 0 0 0 0 0 -0.8251 -4.0881 -1.9701 H 0 0 0 0 0 0 -6.5941 -5.3375 0.4301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC03813318 > 14_R_15_7_16 > -12.3063 > 0.000107955 > 1 > 14_R_15_7_16 > 14_R_15_7_16 > ZINC03813318-717 $$$$ ZINC03813319 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -4.4343 0.1310 1.4552 C 0 0 0 0 0 0 -4.5965 -0.3844 -0.2772 S 0 0 0 0 0 0 -4.1314 -2.0940 -0.3234 C 0 0 0 0 0 0 -5.1056 -3.0234 -0.7384 C 0 0 0 0 0 0 -4.8053 -4.3974 -0.7863 C 0 0 0 0 0 0 -3.5307 -4.8478 -0.4059 C 0 0 0 0 0 0 -2.5511 -3.9277 0.0185 C 0 0 0 0 0 0 -2.8300 -2.5371 0.0354 C 0 0 0 0 0 0 -1.8266 -1.6192 0.4083 N 0 0 0 0 0 0 -1.3559 -0.9514 -0.5320 N 0 0 0 0 0 0 -0.3228 0.0490 -0.1242 C 0 0 0 0 0 0 0.0474 0.1967 1.0385 O 0 0 0 0 0 0 0.1553 0.7612 -1.1390 N 0 0 0 0 0 0 -0.9407 -4.5864 0.4762 S 0 0 0 0 0 0 -0.4279 -3.8479 1.6378 O 0 0 0 0 0 0 -1.0473 -6.0506 0.5433 O 0 0 0 0 0 0 0.1440 -4.2137 -0.9403 C 0 0 0 0 0 0 -5.7418 -5.3009 -1.1957 O 0 0 0 0 0 0 -4.8044 1.1488 1.5784 H 0 0 0 0 0 0 -5.0128 -0.5268 2.1040 H 0 0 0 0 0 0 -3.3936 0.1086 1.7776 H 0 0 0 0 0 0 -6.0857 -2.6658 -1.0184 H 0 0 0 0 0 0 -3.3042 -5.9043 -0.4318 H 0 0 0 0 0 0 0.8525 1.4655 -0.9527 H 0 0 0 0 0 0 -0.2094 0.6200 -2.0676 H 0 0 0 0 0 0 0.2301 -3.1364 -1.0539 H 0 0 0 0 0 0 1.1233 -4.6391 -0.7323 H 0 0 0 0 0 0 -0.2748 -4.6655 -1.8363 H 0 0 0 0 0 0 -6.5877 -4.9322 -1.4026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC03813319 > -40.8527 > 0.000186071 > 1 > ZINC03813319-718 $$$$ 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 > ZINC03816984-719 $$$$ ZINC03828794 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.5172 -5.9816 -0.4029 C 0 0 0 0 0 0 0.5880 -4.5644 -0.3007 O 0 0 0 0 0 0 -0.5225 -3.8913 0.1639 C 0 0 0 0 0 0 -1.7441 -4.5152 0.5280 C 0 0 0 0 0 0 -2.8280 -3.7423 0.9963 C 0 0 0 0 0 0 -2.6870 -2.3462 1.1212 C 0 0 0 0 0 0 -1.4832 -1.7125 0.7711 C 0 0 0 0 0 0 -0.4188 -2.4882 0.2747 C 0 0 0 0 0 0 0.8364 -1.8838 -0.0946 N 0 0 0 0 0 0 0.9466 -0.7894 -0.8758 C 0 0 0 0 0 0 -0.0411 1.0157 -2.2826 C 0 0 0 0 0 0 1.2200 1.8077 -1.9311 C 0 0 0 0 0 0 2.4388 0.8818 -1.9532 C 0 0 0 0 0 0 2.1798 -0.2983 -1.1109 N 0 0 0 0 0 0 -4.0387 -1.3080 1.6556 S 0 0 0 0 0 0 -4.0518 -1.3245 3.1215 O 0 0 0 0 0 0 -3.9774 -0.0495 0.9007 O 0 0 0 0 0 0 -5.4306 -2.1386 1.1487 N 0 0 0 0 0 0 1.4687 -6.3658 -0.7709 H 0 0 0 0 0 0 0.3304 -6.4444 0.5674 H 0 0 0 0 0 0 -0.2562 -6.2941 -1.1061 H 0 0 0 0 0 0 -1.8789 -5.5844 0.4541 H 0 0 0 0 0 0 -3.7605 -4.2185 1.2622 H 0 0 0 0 0 0 -1.4016 -0.6423 0.8977 H 0 0 0 0 0 0 1.6487 -2.4852 -0.0452 H 0 0 0 0 0 0 -0.0095 0.7017 -3.3270 H 0 0 0 0 0 0 -0.9340 1.6297 -2.1556 H 0 0 0 0 0 0 1.3587 2.6163 -2.6507 H 0 0 0 0 0 0 1.1150 2.2823 -0.9540 H 0 0 0 0 0 0 3.3296 1.4051 -1.6029 H 0 0 0 0 0 0 2.6388 0.5491 -2.9729 H 0 0 0 0 0 0 2.9935 -0.7239 -0.6849 H 0 0 0 0 0 0 -5.6744 -2.8315 1.8541 H 0 0 0 0 0 0 -6.1888 -1.4640 1.0566 H 0 0 0 0 0 0 -0.1248 -0.1809 -1.4303 N 0 3 0 0 0 0 -1.0505 -0.5683 -1.2960 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 14 1 0 0 0 10 35 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03828794 > -8.94818 > 5.7362e-05 > 1 > ZINC03828794-720 $$$$ ZINC03832723 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.7749 4.8010 -5.5693 C 0 0 0 0 0 0 -2.4326 3.9879 -4.3381 C 0 0 0 0 0 0 -1.8154 2.7255 -4.4733 C 0 0 0 0 0 0 -1.4909 1.9722 -3.3272 C 0 0 0 0 0 0 -1.7865 2.4850 -2.0488 C 0 0 0 0 0 0 -2.3993 3.7446 -1.9067 C 0 0 0 0 0 0 -2.7218 4.4972 -3.0537 C 0 0 0 0 0 0 -1.3661 1.5308 -0.5881 S 0 0 0 0 0 0 -2.2667 0.3710 -0.5390 O 0 0 0 0 0 0 -1.2445 2.4149 0.5802 O 0 0 0 0 0 0 0.1877 0.8730 -0.9065 N 0 0 0 0 0 0 1.4128 1.5453 -0.7591 C 0 0 0 0 0 0 2.5096 0.7943 -0.4612 C 0 0 0 0 0 0 3.7557 1.3560 -0.2810 N 0 0 0 0 0 0 3.9566 2.7234 -0.3901 C 0 0 0 0 0 0 2.8489 3.4899 -0.7062 N 0 0 0 0 0 0 1.5614 3.0048 -0.9154 C 0 0 0 0 0 0 0.6908 3.8060 -1.2394 O 0 0 0 0 0 0 5.0626 3.2193 -0.2212 O 0 0 0 0 0 0 2.4754 -0.7159 -0.2810 C 0 0 0 0 0 0 -3.6591 5.4154 -5.3966 H 0 0 0 0 0 0 -1.9448 5.4590 -5.8277 H 0 0 0 0 0 0 -2.9784 4.1528 -6.4221 H 0 0 0 0 0 0 -1.5874 2.3319 -5.4534 H 0 0 0 0 0 0 -1.0209 1.0050 -3.4200 H 0 0 0 0 0 0 -2.6049 4.1277 -0.9177 H 0 0 0 0 0 0 -3.1852 5.4667 -2.9408 H 0 0 0 0 0 0 0.2279 -0.1134 -0.6709 H 0 0 0 0 0 0 2.9791 4.4845 -0.7971 H 0 0 0 0 0 0 4.5713 0.8090 -0.0478 H 0 0 0 0 0 0 2.1231 -1.2001 -1.1926 H 0 0 0 0 0 0 3.4599 -1.1237 -0.0490 H 0 0 0 0 0 0 1.8052 -0.9857 0.5364 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 30 1 0 0 0 14 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 29 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03832723 > -70.9927 > 0.000141979 > 1 > ZINC03832723-721 $$$$ ZINC03848291 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -7.4225 0.5368 1.0822 C 0 0 0 0 0 0 -6.6030 0.4684 -0.0746 O 0 0 0 0 0 0 -5.2867 0.8710 0.0266 C 0 0 0 0 0 0 -4.7191 1.4075 1.2083 C 0 0 0 0 0 0 -3.3636 1.8024 1.2625 C 0 0 0 0 0 0 -2.5665 1.6757 0.0952 C 0 0 0 0 0 0 -3.1280 1.1327 -1.0796 C 0 0 0 0 0 0 -4.4824 0.7245 -1.1242 C 0 0 0 0 0 0 -5.0810 0.1894 -2.2467 O 0 0 0 0 0 0 -4.2632 -0.1197 -3.3649 C 0 0 0 0 0 0 -1.1552 2.1129 0.0416 C 0 0 0 0 0 0 -0.6651 3.2931 0.4508 C 0 0 0 0 0 0 0.6945 3.3243 0.3109 N 0 0 0 0 0 0 1.1366 4.1670 -0.0358 H 0 0 0 0 0 0 1.0598 2.1103 -0.2313 N 0 0 0 0 0 0 2.0295 1.8835 -0.3980 H 0 0 0 0 0 0 -0.0092 1.3203 -0.3955 C 0 0 0 0 0 0 0.0212 0.1776 -0.8411 O 0 0 0 0 0 0 -2.7816 2.3335 2.5711 C 0 0 0 0 0 0 -3.5464 2.0231 3.7210 O 0 0 0 0 0 0 -7.0228 -0.0761 1.8913 H 0 0 0 0 0 0 -7.5385 1.5646 1.4282 H 0 0 0 0 0 0 -8.4151 0.1568 0.8412 H 0 0 0 0 0 0 -5.3171 1.5170 2.0986 H 0 0 0 0 0 0 -2.4957 1.0415 -1.9490 H 0 0 0 0 0 0 -3.8389 0.7818 -3.8084 H 0 0 0 0 0 0 -3.4583 -0.8050 -3.0949 H 0 0 0 0 0 0 -4.8690 -0.6078 -4.1281 H 0 0 0 0 0 0 -1.1811 4.1631 0.8317 H 0 0 0 0 0 0 -1.7813 1.9234 2.7166 H 0 0 0 0 0 0 -2.6864 3.4173 2.5034 H 0 0 0 0 0 0 -3.0820 2.3290 4.4852 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 29 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03848291 > 42.0149 > 6.154e-05 > 1 > ZINC03848291-722 $$$$ ZINC03848487 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 0.1824 8.6295 0.1401 C 0 0 0 0 0 0 -1.1556 8.0160 -0.3417 C 0 0 0 0 0 0 -1.1531 7.8038 -1.8838 C 0 0 0 0 0 0 -2.1799 6.8965 -2.2366 O 0 0 0 0 0 0 -2.3168 8.9616 0.0639 C 0 0 0 0 0 0 -2.1349 10.2814 -0.4171 O 0 0 0 0 0 0 -1.4095 6.7427 0.3439 N 0 0 0 0 0 0 -0.5905 5.7670 0.2422 C 0 0 0 0 0 0 -0.7871 4.4257 0.9329 C 0 0 1 0 0 0 0.5601 3.9445 1.5161 C 0 0 0 0 0 0 1.0959 4.5758 2.4254 O 0 0 0 0 0 0 1.1546 2.8426 1.0309 N 0 0 0 0 0 0 0.6748 2.0197 0.0658 C 0 0 0 0 0 0 1.5201 0.6991 -0.4566 S 0 0 0 0 0 0 -0.5437 2.3393 -0.4357 N 0 0 0 0 0 0 -1.3058 3.3885 -0.0877 C 0 0 0 0 0 0 -2.4246 3.5199 -0.5808 O 0 0 0 0 0 0 1.0467 8.0181 -0.1167 H 0 0 0 0 0 0 0.3529 9.6058 -0.3152 H 0 0 0 0 0 0 0.1841 8.7740 1.2208 H 0 0 0 0 0 0 -1.2830 8.7450 -2.4205 H 0 0 0 0 0 0 -0.2019 7.3886 -2.2181 H 0 0 0 0 0 0 -2.4210 6.4585 -1.4270 H 0 0 0 0 0 0 -3.2674 8.5786 -0.3116 H 0 0 0 0 0 0 -2.4069 9.0057 1.1506 H 0 0 0 0 0 0 -2.9015 10.7888 -0.1960 H 0 0 0 0 0 0 -1.5108 4.5290 1.7416 H 0 0 0 0 0 0 0.3170 5.8300 -0.3660 H 0 0 0 0 0 0 2.0459 2.5941 1.4363 H 0 0 0 0 0 0 -0.9280 1.7148 -1.1308 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 8 28 1 0 0 0 8 9 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 M END > ZINC03848487 > -24.1707 > 0.000105307 > 1 > 9_ANR_8_10_16_27 > 9_ANR_8_10_16_27 > ZINC03848487-723 $$$$ ZINC03848487 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -0.3329 8.6383 -0.8400 C 0 0 0 0 0 0 -1.6571 7.8980 -0.5463 C 0 0 0 0 0 0 -2.5398 7.8413 -1.8284 C 0 0 0 0 0 0 -3.2443 6.5959 -1.8952 O 0 0 0 0 0 0 -2.4281 8.5846 0.6145 C 0 0 0 0 0 0 -2.6298 9.9580 0.3475 O 0 0 0 0 0 0 -0.5247 5.9559 0.5785 C 0 0 0 0 0 0 -0.4069 4.4605 0.8348 C 0 0 1 0 0 0 0.7702 4.1826 1.8041 C 0 0 0 0 0 0 0.8509 4.8330 2.8446 O 0 0 0 0 0 0 1.6952 3.2585 1.5040 N 0 0 0 0 0 0 1.7731 2.5313 0.3614 C 0 0 0 0 0 0 2.9666 1.4228 0.1137 S 0 0 0 0 0 0 0.8235 2.7825 -0.5741 N 0 0 0 0 0 0 -0.1910 3.6541 -0.4711 C 0 0 0 0 0 0 -0.9726 3.8227 -1.4075 O 0 0 0 0 0 0 0.2706 8.1131 -1.5811 H 0 0 0 0 0 0 -0.5264 9.6363 -1.2372 H 0 0 0 0 0 0 0.2717 8.7730 0.0568 H 0 0 0 0 0 0 -3.2408 8.6778 -1.8718 H 0 0 0 0 0 0 -1.9228 7.9191 -2.7259 H 0 0 0 0 0 0 -3.8416 6.6288 -2.6377 H 0 0 0 0 0 0 -3.3972 8.1062 0.7690 H 0 0 0 0 0 0 -1.8778 8.4982 1.5526 H 0 0 0 0 0 0 -3.1041 10.3613 1.0641 H 0 0 0 0 0 0 -1.3223 4.1087 1.3118 H 0 0 0 0 0 0 0.1549 6.6249 1.1009 H 0 0 0 0 0 0 2.4210 3.0925 2.1903 H 0 0 0 0 0 0 0.8959 2.2574 -1.4366 H 0 0 0 0 0 0 -1.4158 6.4821 -0.2126 N 0 3 0 0 0 0 -2.0730 5.9268 -0.7953 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 27 1 0 0 0 7 8 1 0 0 0 7 30 2 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC03848487 > 16.728 > 5.75585e-05 > 1 > 8_ANR_7_9_15_26 > 8_ANR_7_9_15_26 > ZINC03848487-724 $$$$ ZINC03848581 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.8587 2.7843 -4.8039 C 0 0 0 0 0 0 -2.1267 2.4413 -3.5255 C 0 0 0 0 0 0 -1.7430 3.3270 -2.6640 N 0 0 0 0 0 0 -1.0883 2.8596 -1.5260 C 0 0 0 0 0 0 -0.8240 1.5484 -1.2778 C 0 0 0 0 0 0 -1.2466 0.5651 -2.2931 C 0 0 0 0 0 0 -1.8931 1.0782 -3.3593 N 0 0 0 0 0 0 -1.0406 -0.6463 -2.2396 O 0 0 0 0 0 0 -0.1298 1.0392 -0.0118 C 0 0 0 0 0 0 -0.7013 1.6176 1.2819 C 0 0 0 0 0 0 0.0424 2.3310 2.1668 C 0 0 0 0 0 0 -0.4515 2.8658 3.3556 N 0 0 0 0 0 0 -1.7008 2.6554 3.6184 C 0 0 0 0 0 0 -2.5369 1.9269 2.7741 N 0 0 0 0 0 0 -2.1197 1.3849 1.6119 C 0 0 0 0 0 0 -2.9149 0.7526 0.9181 O 0 0 0 0 0 0 -2.3884 3.1696 4.8636 C 0 0 0 0 0 0 1.3410 2.6188 2.0256 O 0 0 0 0 0 0 -0.7625 3.8815 -0.7270 O 0 0 0 0 0 0 -2.2507 3.4538 -5.4126 H 0 0 0 0 0 0 -3.0880 1.8971 -5.3946 H 0 0 0 0 0 0 -3.7950 3.2919 -4.5710 H 0 0 0 0 0 0 -2.1996 0.4205 -4.0556 H 0 0 0 0 0 0 -0.2069 -0.0461 0.0600 H 0 0 0 0 0 0 0.9326 1.2624 -0.0996 H 0 0 0 0 0 0 -3.5022 1.7820 3.0160 H 0 0 0 0 0 0 -1.8955 2.7726 5.7513 H 0 0 0 0 0 0 -2.3280 4.2576 4.8989 H 0 0 0 0 0 0 -3.4398 2.8834 4.8985 H 0 0 0 0 0 0 1.5835 3.1472 2.7697 H 0 0 0 0 0 0 -1.0462 4.6685 -1.1653 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 26 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC03848581 > -43.4639 > 0.000121623 > 1 > ZINC03848581-725 $$$$ ZINC03854581 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.3913 -0.6528 0.0911 C 0 0 0 0 0 0 -0.9681 -1.0908 -0.2371 C 0 0 0 0 0 0 -0.0356 -0.2358 -0.7591 C 0 0 0 0 0 0 -0.1756 1.1685 -1.1418 C 0 0 0 0 0 0 -1.2891 1.8764 -1.4049 C 0 0 0 0 0 0 1.0796 1.6644 -1.3537 N 0 0 0 0 0 0 1.2194 2.3760 -2.0584 H 0 0 0 0 0 0 1.9737 0.6202 -1.2854 N 0 0 0 0 0 0 2.9537 0.7719 -1.4714 H 0 0 0 0 0 0 1.3871 -0.5420 -0.9761 C 0 0 0 0 0 0 2.0096 -1.5969 -0.9011 O 0 0 0 0 0 0 -0.7437 -2.5833 0.0615 C 0 0 0 0 0 0 -0.8409 -2.9127 1.5524 C 0 0 0 0 0 0 -1.8192 -3.6757 2.1286 C 0 0 0 0 0 0 -3.0289 -4.2763 1.5641 C 0 0 0 0 0 0 -3.7035 -3.9783 0.4387 C 0 0 0 0 0 0 -3.5063 -5.1694 2.4823 N 0 0 0 0 0 0 -4.5038 -5.3150 2.5606 H 0 0 0 0 0 0 -2.7657 -5.0463 3.6360 N 0 0 0 0 0 0 -2.9941 -5.5928 4.4527 H 0 0 0 0 0 0 -1.7691 -4.1622 3.5151 C 0 0 0 0 0 0 -1.0005 -3.8933 4.4347 O 0 0 0 0 0 0 0.3816 -2.3966 2.3096 C 0 0 0 0 0 0 -3.0300 -0.7219 -0.7893 H 0 0 0 0 0 0 -2.8325 -1.2644 0.8759 H 0 0 0 0 0 0 -2.4135 0.3616 0.4853 H 0 0 0 0 0 0 -2.2826 1.4657 -1.3373 H 0 0 0 0 0 0 -1.2242 2.9045 -1.7298 H 0 0 0 0 0 0 -1.4135 -3.1787 -0.5460 H 0 0 0 0 0 0 0.2231 -2.9483 -0.2667 H 0 0 0 0 0 0 -3.4099 -3.2105 -0.2548 H 0 0 0 0 0 0 -4.6182 -4.4990 0.1966 H 0 0 0 0 0 0 0.1246 -2.0235 3.3000 H 0 0 0 0 0 0 1.1228 -3.1893 2.4139 H 0 0 0 0 0 0 0.8580 -1.5662 1.7904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 12 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC03854581 > 81.8156 > 9.66697e-05 > 1 > ZINC03854581-726 $$$$ ZINC03854582 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.3483 0.9434 0.1552 C 0 0 0 0 0 0 -0.5980 1.9370 1.2950 C 0 0 0 0 0 0 -1.7448 2.6698 1.4286 C 0 0 0 0 0 0 -2.1074 3.6654 2.4365 C 0 0 0 0 0 0 -1.3221 4.3426 3.2939 C 0 0 0 0 0 0 -3.4388 3.9340 2.2870 N 0 0 0 0 0 0 -3.7836 4.8652 2.4784 H 0 0 0 0 0 0 -3.8904 3.2797 1.1629 N 0 0 0 0 0 0 -4.8488 3.3783 0.8634 H 0 0 0 0 0 0 -2.9432 2.5299 0.5874 C 0 0 0 0 0 0 -3.1445 1.8689 -0.4274 O 0 0 0 0 0 0 0.5212 1.9700 2.3470 C 0 0 0 0 0 0 1.3895 0.7123 2.4193 C 0 0 0 0 0 0 2.6541 0.6181 1.9110 C 0 0 0 0 0 0 3.4211 1.5646 1.1042 C 0 0 0 0 0 0 2.9945 2.6172 0.3830 C 0 0 0 0 0 0 4.7108 1.1139 1.0628 N 0 0 0 0 0 0 5.2560 1.2614 0.2239 H 0 0 0 0 0 0 4.7573 -0.1240 1.6672 N 0 0 0 0 0 0 5.6214 -0.6435 1.7048 H 0 0 0 0 0 0 3.5750 -0.4957 2.1724 C 0 0 0 0 0 0 3.3997 -1.5634 2.7534 O 0 0 0 0 0 0 0.7114 -0.3790 3.2449 C 0 0 0 0 0 0 -0.6099 -0.0676 0.4681 H 0 0 0 0 0 0 0.6972 0.9433 -0.1475 H 0 0 0 0 0 0 -0.8972 1.1709 -0.7548 H 0 0 0 0 0 0 -0.2562 4.2041 3.3609 H 0 0 0 0 0 0 -1.7422 5.0889 3.9520 H 0 0 0 0 0 0 1.1316 2.8610 2.2307 H 0 0 0 0 0 0 0.0713 2.0676 3.3344 H 0 0 0 0 0 0 1.9614 2.9185 0.3272 H 0 0 0 0 0 0 3.6872 3.1959 -0.2100 H 0 0 0 0 0 0 0.9709 -1.3817 2.9093 H 0 0 0 0 0 0 0.9785 -0.2812 4.2972 H 0 0 0 0 0 0 -0.3737 -0.3082 3.1634 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 12 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC03854582 > 81.3994 > 0.000149321 > 1 > ZINC03854582-727 $$$$ ZINC03854583 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.8437 3.8892 0.1844 C 0 0 0 0 0 0 1.3344 4.0931 0.1411 C 0 0 0 0 0 0 0.4538 3.0787 -0.1165 C 0 0 0 0 0 0 0.7167 1.6667 -0.3954 C 0 0 0 0 0 0 1.8700 1.0525 -0.7166 C 0 0 0 0 0 0 -0.4847 1.0156 -0.3886 N 0 0 0 0 0 0 -0.6297 0.2429 -1.0246 H 0 0 0 0 0 0 -1.4847 1.9505 -0.2503 N 0 0 0 0 0 0 -2.4537 1.6703 -0.2680 H 0 0 0 0 0 0 -1.0125 3.1943 -0.1097 C 0 0 0 0 0 0 -1.7476 4.1710 0.0013 O 0 0 0 0 0 0 0.9666 5.5637 0.3811 C 0 0 0 0 0 0 1.2015 5.9768 1.8418 C 0 0 0 0 0 0 2.1643 6.8418 2.2839 C 0 0 0 0 0 0 2.4800 7.2596 3.6483 C 0 0 0 0 0 0 2.1537 6.6775 4.8165 C 0 0 0 0 0 0 3.3352 8.3220 3.5649 N 0 0 0 0 0 0 4.0416 8.4445 4.2779 H 0 0 0 0 0 0 3.6951 8.4839 2.2455 N 0 0 0 0 0 0 4.3836 9.1732 1.9837 H 0 0 0 0 0 0 3.0799 7.6163 1.4331 C 0 0 0 0 0 0 3.3143 7.5541 0.2298 O 0 0 0 0 0 0 0.1981 5.3071 2.7726 C 0 0 0 0 0 0 3.2424 3.7837 -0.8245 H 0 0 0 0 0 0 3.3560 4.7340 0.6425 H 0 0 0 0 0 0 3.1040 3.0164 0.7819 H 0 0 0 0 0 0 1.8864 -0.0061 -0.9302 H 0 0 0 0 0 0 2.8154 1.5603 -0.7973 H 0 0 0 0 0 0 1.5285 6.1510 -0.3372 H 0 0 0 0 0 0 -0.0602 5.8057 0.1258 H 0 0 0 0 0 0 1.5592 5.7817 4.8851 H 0 0 0 0 0 0 2.5081 7.0828 5.7528 H 0 0 0 0 0 0 -0.7166 5.0468 2.2423 H 0 0 0 0 0 0 0.6128 4.3911 3.1930 H 0 0 0 0 0 0 -0.1169 5.9752 3.5722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 12 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC03854583 > 79.813 > 0.000102599 > 1 > ZINC03854583-728 $$$$ ZINC03854584 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.3822 -2.3973 2.3089 C 0 0 0 0 0 0 -0.8404 -2.9132 1.5519 C 0 0 0 0 0 0 -1.8187 -3.6764 2.1280 C 0 0 0 0 0 0 -3.0286 -4.2767 1.5635 C 0 0 0 0 0 0 -3.7035 -3.9781 0.4385 C 0 0 0 0 0 0 -3.5058 -5.1701 2.4815 N 0 0 0 0 0 0 -4.5033 -5.3158 2.5600 H 0 0 0 0 0 0 -2.7648 -5.0476 3.6350 N 0 0 0 0 0 0 -2.9930 -5.5944 4.4515 H 0 0 0 0 0 0 -1.7682 -4.1635 3.5143 C 0 0 0 0 0 0 -0.9994 -3.8950 4.4338 O 0 0 0 0 0 0 -0.7439 -2.5831 0.0611 C 0 0 0 0 0 0 -0.9683 -1.0905 -0.2367 C 0 0 0 0 0 0 -0.0360 -0.2353 -0.7587 C 0 0 0 0 0 0 -0.1762 1.1692 -1.1408 C 0 0 0 0 0 0 -1.2898 1.8772 -1.4033 C 0 0 0 0 0 0 1.0790 1.6652 -1.3530 N 0 0 0 0 0 0 1.2185 2.3771 -2.0575 H 0 0 0 0 0 0 1.9731 0.6210 -1.2854 N 0 0 0 0 0 0 2.9530 0.7728 -1.4717 H 0 0 0 0 0 0 1.3866 -0.5414 -0.9763 C 0 0 0 0 0 0 2.0091 -1.5963 -0.9019 O 0 0 0 0 0 0 -2.3915 -0.6527 0.0921 C 0 0 0 0 0 0 0.1257 -2.0249 3.2997 H 0 0 0 0 0 0 1.1237 -3.1897 2.4122 H 0 0 0 0 0 0 0.8581 -1.5663 1.7901 H 0 0 0 0 0 0 -3.4102 -3.2100 -0.2548 H 0 0 0 0 0 0 -4.6183 -4.4987 0.1964 H 0 0 0 0 0 0 -1.4138 -3.1783 -0.5464 H 0 0 0 0 0 0 0.2228 -2.9479 -0.2676 H 0 0 0 0 0 0 -2.2833 1.4665 -1.3354 H 0 0 0 0 0 0 -1.2251 2.9054 -1.7278 H 0 0 0 0 0 0 -3.0304 -0.7213 -0.7881 H 0 0 0 0 0 0 -2.8324 -1.2645 0.8768 H 0 0 0 0 0 0 -2.4135 0.3616 0.4868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 12 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC03854584 > 81.8164 > 0.000108781 > 1 > ZINC03854584-729 $$$$ ZINC03855162 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.4587 4.7066 3.0076 C 0 0 0 0 0 0 -0.9345 3.3703 2.6418 N 0 0 0 0 0 0 -1.8496 2.7105 3.4951 C 0 0 0 0 0 0 -2.2704 1.4841 3.1354 C 0 0 0 0 0 0 -1.8463 0.7979 1.9316 C 0 0 0 0 0 0 -2.2836 -0.3262 1.6805 O 0 0 0 0 0 0 -0.9644 1.5087 1.1702 N 0 0 0 0 0 0 -0.4957 2.7705 1.4860 C 0 0 0 0 0 0 0.3028 3.3536 0.7472 O 0 0 0 0 0 0 -0.4679 0.9018 -0.0791 C 0 0 0 0 0 0 -3.1426 1.0595 4.1151 N 0 0 0 0 0 0 -3.6303 0.1756 4.1361 H 0 0 0 0 0 0 -3.2070 2.0501 5.0204 C 0 0 0 0 0 0 -2.4355 3.0974 4.7009 N 0 0 0 0 0 0 -4.2180 1.9184 6.4493 S 0 0 0 0 0 0 -3.8362 3.5351 7.2108 C 0 0 0 0 0 0 -4.5524 3.8133 8.5329 C 0 0 0 0 0 0 -4.2996 4.8388 9.1629 O 0 0 0 0 0 0 -5.4487 2.9148 8.9627 N 0 0 0 0 0 0 -6.1489 3.1143 10.1515 N 0 0 0 0 0 0 0.6264 4.7078 3.1184 H 0 0 0 0 0 0 -0.7199 5.4294 2.2335 H 0 0 0 0 0 0 -0.8859 5.0605 3.9461 H 0 0 0 0 0 0 -0.8643 -0.0931 -0.2875 H 0 0 0 0 0 0 0.6190 0.8097 -0.0496 H 0 0 0 0 0 0 -0.7245 1.5301 -0.9335 H 0 0 0 0 0 0 -2.7620 3.6030 7.3856 H 0 0 0 0 0 0 -4.0953 4.3307 6.5116 H 0 0 0 0 0 0 -5.6314 2.0872 8.4099 H 0 0 0 0 0 0 -5.6259 2.6942 10.9177 H 0 0 0 0 0 0 -6.1730 4.1196 10.3280 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03855162 > -27.8036 > 8.88147e-05 > 1 > ZINC03855162-730 $$$$ ZINC03855162 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.6668 4.3792 3.7317 C 0 0 0 0 0 0 -1.0967 3.1054 3.1423 N 0 0 0 0 0 0 -2.1769 2.3906 3.7030 C 0 0 0 0 0 0 -2.5733 1.2231 3.1759 C 0 0 0 0 0 0 -1.8905 0.6549 1.9921 C 0 0 0 0 0 0 -2.2911 -0.4192 1.5480 O 0 0 0 0 0 0 -0.8608 1.4089 1.5092 N 0 0 0 0 0 0 -0.4428 2.6109 2.0427 C 0 0 0 0 0 0 0.4940 3.2393 1.5554 O 0 0 0 0 0 0 -0.1288 0.9135 0.3284 C 0 0 0 0 0 0 -3.6161 0.7382 3.9070 N 0 0 0 0 0 0 -4.1007 -0.1367 3.7334 H 0 0 0 0 0 0 -3.8656 1.6238 4.8888 C 0 0 0 0 0 0 -5.1185 1.4355 6.1196 S 0 0 0 0 0 0 -5.5797 3.0805 6.7651 C 0 0 0 0 0 0 -4.4388 3.8002 7.4860 C 0 0 0 0 0 0 -3.4877 4.2280 6.8240 O 0 0 0 0 0 0 -4.5013 3.9050 8.8188 N 0 0 0 0 0 0 -3.4658 4.5123 9.5278 N 0 0 0 0 0 0 0.3774 4.3224 4.0460 H 0 0 0 0 0 0 -0.7443 5.1854 2.9992 H 0 0 0 0 0 0 -1.2539 4.6710 4.6023 H 0 0 0 0 0 0 -0.4903 -0.0384 -0.0645 H 0 0 0 0 0 0 0.9278 0.7751 0.5649 H 0 0 0 0 0 0 -0.1903 1.6344 -0.4890 H 0 0 0 0 0 0 -5.9251 3.7048 5.9403 H 0 0 0 0 0 0 -6.4293 2.9629 7.4391 H 0 0 0 0 0 0 -5.2776 3.5232 9.3451 H 0 0 0 0 0 0 -2.7414 4.7991 8.8687 H 0 0 0 0 0 0 -3.8098 5.3483 9.9993 H 0 0 0 0 0 0 -2.9864 2.6389 4.7773 N 0 3 0 0 0 0 -2.9437 3.4273 5.4343 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC03855162 > -20.6611 > 0.000124714 > 1 > ZINC03855162-731 $$$$ ZINC03856019 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -7.3428 -0.3907 0.2953 C 0 0 0 0 0 0 -6.0991 -1.1515 0.0832 N 0 0 0 0 0 0 -4.8584 -0.4614 0.0215 C 0 0 0 0 0 0 -3.6787 -1.1992 -0.1227 C 0 0 0 0 0 0 -2.4350 -0.5355 -0.1800 C 0 0 0 0 0 0 -2.3807 0.8766 -0.0810 C 0 0 0 0 0 0 -3.6133 1.5880 0.0268 C 0 0 0 0 0 0 -3.6967 2.9303 0.0771 N 0 0 0 0 0 0 -1.0506 1.5882 -0.1570 C 0 0 0 0 0 0 -0.9923 2.7245 -0.6281 O 0 0 0 0 0 0 0.0175 0.9724 0.3761 N 0 0 0 0 0 0 1.2552 1.6129 0.3890 N 0 0 0 0 0 0 -3.7770 -2.6885 -0.2180 C 0 0 0 0 0 0 -2.7308 -3.3350 -0.2971 O 0 0 0 0 0 0 -5.0255 -3.2236 -0.2259 N 0 0 0 0 0 0 -6.1846 -2.5051 -0.1032 C 0 0 0 0 0 0 -7.2833 -3.0576 -0.1569 O 0 0 0 0 0 0 -5.1630 -4.6866 -0.3753 C 0 0 0 0 0 0 -7.7587 -0.0751 -0.6625 H 0 0 0 0 0 0 -8.1111 -0.9721 0.8102 H 0 0 0 0 0 0 -7.1899 0.4925 0.9142 H 0 0 0 0 0 0 -1.5344 -1.1206 -0.3103 H 0 0 0 0 0 0 -4.5595 3.4452 -0.0174 H 0 0 0 0 0 0 -2.8547 3.4676 -0.1280 H 0 0 0 0 0 0 -0.0380 0.0773 0.8420 H 0 0 0 0 0 0 1.8626 1.2178 -0.3284 H 0 0 0 0 0 0 1.1163 2.5999 0.1641 H 0 0 0 0 0 0 -5.6974 -5.1087 0.4779 H 0 0 0 0 0 0 -5.7372 -4.9252 -1.2725 H 0 0 0 0 0 0 -4.2211 -5.2319 -0.4533 H 0 0 0 0 0 0 -4.7789 0.8941 0.0835 N 0 3 0 0 0 0 -5.6610 1.4008 0.1748 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 2 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC03856019 > 31.1092 > 6.95292e-05 > 1 > ZINC03856019-732 $$$$ ZINC03856119 3D Structure written by MMmdl. 24 25 0 0 1 0 999 V2000 -5.4253 8.3300 0.5011 C 0 0 0 0 0 0 -5.1530 6.9445 0.3735 O 0 0 0 0 0 0 -3.9064 6.5466 0.0856 C 0 0 0 0 0 0 -2.9752 7.3212 -0.1185 O 0 0 0 0 0 0 -3.8527 5.0787 -0.0478 C 0 0 0 0 0 0 -2.7579 4.2849 -0.0289 C 0 0 0 0 0 0 -1.3482 4.6420 0.2178 C 0 0 0 0 0 0 -0.8286 5.7086 0.5387 O 0 0 0 0 0 0 -0.5191 3.5056 0.1127 N 0 0 0 0 0 0 0.7966 3.3525 0.2409 C 0 0 0 0 0 0 1.1342 2.0673 0.0603 N 0 0 0 0 0 0 -0.0910 1.3971 -0.1910 C 0 0 0 0 0 0 -1.1077 2.3267 -0.1475 C 0 0 0 0 0 0 -2.8307 2.5035 -0.2973 S 0 0 0 0 0 0 -0.1941 -0.0646 -0.4459 C 0 0 0 0 0 0 -1.2382 -0.6672 -0.6623 O 0 0 0 0 0 0 0.9853 -0.6672 -0.4152 N 0 0 0 0 0 0 -4.8243 8.7722 1.2967 H 0 0 0 0 0 0 -5.2097 8.8556 -0.4302 H 0 0 0 0 0 0 -6.4770 8.4821 0.7431 H 0 0 0 0 0 0 -4.8050 4.5967 -0.2097 H 0 0 0 0 0 0 1.4899 4.1533 0.4579 H 0 0 0 0 0 0 1.7761 -0.0653 -0.2268 H 0 0 0 0 0 0 1.0577 -1.6566 -0.5721 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 23 1 0 0 0 17 24 1 0 0 0 M END > ZINC03856119 > -9.27933 > 5.48086e-05 > 1 > ZINC03856119-733 $$$$ ZINC03856119 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 -5.4668 8.2773 0.4068 C 0 0 0 0 0 0 -5.1680 6.8927 0.3236 O 0 0 0 0 0 0 -3.9137 6.5064 0.0678 C 0 0 0 0 0 0 -2.9842 7.2814 -0.1382 O 0 0 0 0 0 0 -3.8349 5.0378 -0.0320 C 0 0 0 0 0 0 -2.7207 4.2726 0.0164 C 0 0 0 0 0 0 -1.3209 4.6759 0.2787 C 0 0 0 0 0 0 -0.8277 5.7469 0.6104 O 0 0 0 0 0 0 -0.4138 3.5924 0.1956 N 0 0 0 0 0 0 0.9059 3.4891 0.3549 C 0 0 0 0 0 0 -0.0325 1.4904 -0.0883 C 0 0 0 0 0 0 -1.0138 2.4424 -0.0544 C 0 0 0 0 0 0 -2.7363 2.4876 -0.2308 S 0 0 0 0 0 0 -0.1903 0.0131 -0.3021 C 0 0 0 0 0 0 -1.2698 -0.5333 -0.1441 O 0 0 0 0 0 0 0.8768 -0.6777 -0.7017 N 0 0 0 0 0 0 -4.8886 8.7534 1.2000 H 0 0 0 0 0 0 -5.2443 8.7808 -0.5350 H 0 0 0 0 0 0 -6.5252 8.4177 0.6259 H 0 0 0 0 0 0 -4.7776 4.5379 -0.2004 H 0 0 0 0 0 0 1.5841 4.2990 0.5901 H 0 0 0 0 0 0 1.7621 -0.2770 -0.9574 H 0 0 0 0 0 0 0.7231 -1.6691 -0.8422 H 0 0 0 0 0 0 1.1545 2.1638 0.1763 N 0 3 0 0 0 0 2.0593 1.7208 0.2791 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 13 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 12 1 0 0 0 9 10 1 0 0 0 10 21 1 0 0 0 10 24 2 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 22 1 0 0 0 16 23 1 0 0 0 24 25 1 0 0 0 M CHG 1 24 1 M END > ZINC03856119 > 8.6355 > 7.63691e-05 > 1 > ZINC03856119-734 $$$$ ZINC03856120 3D Structure written by MMmdl. 24 25 0 0 1 0 999 V2000 -4.7738 2.7420 0.0452 C 0 0 0 0 0 0 -3.3708 2.9445 0.0362 O 0 0 0 0 0 0 -2.5572 1.8798 0.0244 C 0 0 0 0 0 0 -2.9529 0.7152 0.0209 O 0 0 0 0 0 0 -1.1490 2.3028 0.0165 C 0 0 0 0 0 0 -0.0894 1.4662 0.0042 C 0 0 0 0 0 0 1.2863 1.9595 -0.0030 C 0 0 0 0 0 0 1.6907 3.1230 0.0004 O 0 0 0 0 0 0 2.2143 0.8990 -0.0156 N 0 0 0 0 0 0 3.5443 0.8793 -0.0254 C 0 0 0 0 0 0 3.9879 -0.3858 -0.0355 N 0 0 0 0 0 0 2.8165 -1.1880 -0.0314 C 0 0 0 0 0 0 1.7209 -0.3512 -0.0189 C 0 0 0 0 0 0 -0.0208 -0.3415 -0.0062 S 0 0 0 0 0 0 2.8373 -2.6755 -0.0397 C 0 0 0 0 0 0 1.8447 -3.3925 -0.0364 O 0 0 0 0 0 0 4.0689 -3.1633 -0.0513 N 0 0 0 0 0 0 -5.0925 2.1919 -0.8412 H 0 0 0 0 0 0 -5.0797 2.1822 0.9301 H 0 0 0 0 0 0 -5.2888 3.7024 0.0542 H 0 0 0 0 0 0 -0.9702 3.3692 0.0211 H 0 0 0 0 0 0 4.1727 1.7591 -0.0251 H 0 0 0 0 0 0 4.8099 -2.4751 -0.0529 H 0 0 0 0 0 0 4.2235 -4.1558 -0.0579 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 23 1 0 0 0 17 24 1 0 0 0 M END > ZINC03856120 > -10.9017 > 0.000106392 > 1 > ZINC03856120-735 $$$$ ZINC03856181 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 0.9917 3.7065 0.2170 C 0 0 0 0 0 0 1.0305 2.1868 0.1872 C 0 0 0 0 0 0 -0.0746 1.4047 0.0492 C 0 0 0 0 0 0 0.0665 -0.0591 0.0222 C 0 0 0 0 0 0 1.3644 -0.5232 0.2143 N 0 0 0 0 0 0 2.4851 0.2715 0.3868 C 0 0 0 0 0 0 2.2871 1.6448 0.3518 N 0 0 0 0 0 0 3.6001 -0.2045 0.5528 O 0 0 0 0 0 0 -0.8231 -0.8748 -0.1978 O 0 0 0 0 0 0 -1.3268 2.0152 -0.0673 N 0 0 0 0 0 0 -2.4884 1.8283 1.1810 S 0 0 0 0 0 0 -3.5738 2.7717 0.8780 O 0 0 0 0 0 0 -2.7589 0.4065 1.4228 O 0 0 0 0 0 0 -1.6673 2.4707 2.6265 C 0 0 0 0 0 0 -1.8324 3.7170 3.1718 C 0 0 0 0 0 0 -1.0193 3.9289 4.3260 C 0 0 0 0 0 0 -0.2524 2.8367 4.6442 C 0 0 0 0 0 0 -0.5241 1.5159 3.5353 S 0 0 0 0 0 0 0.3775 4.0565 1.0474 H 0 0 0 0 0 0 1.9859 4.1378 0.3386 H 0 0 0 0 0 0 0.5746 4.0956 -0.7126 H 0 0 0 0 0 0 3.1152 2.2097 0.4711 H 0 0 0 0 0 0 1.4913 -1.5227 0.2094 H 0 0 0 0 0 0 -1.2232 3.0095 -0.2370 H 0 0 0 0 0 0 -2.5065 4.4658 2.7809 H 0 0 0 0 0 0 -1.0313 4.8590 4.8773 H 0 0 0 0 0 0 0.4405 2.7162 5.4659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 9 2 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 22 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 M END > ZINC03856181 > -73.0562 > 4.82416e-05 > 1 > ZINC03856181-736 $$$$ ZINC03856385 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 -2.9036 0.5521 1.8225 C 0 0 0 0 0 0 -2.8523 0.8271 -0.0100 S 0 0 2 0 0 0 -2.5275 -0.5268 -0.6421 O 0 0 0 0 0 0 -1.2869 1.7550 -0.0125 C 0 0 0 0 0 0 -0.0712 1.0502 0.0496 C 0 0 0 0 0 0 1.1435 1.7608 0.0641 C 0 0 0 0 0 0 1.1318 3.1766 -0.0007 C 0 0 0 0 0 0 -0.0976 3.8814 -0.0756 C 0 0 0 0 0 0 -1.3104 3.1607 -0.0731 C 0 0 0 0 0 0 -0.1687 5.3000 -0.1200 N 0 0 0 0 0 0 0.8220 6.1666 -0.3750 C 0 0 0 0 0 0 0.6014 7.3728 -0.3573 O 0 0 0 0 0 0 2.2217 5.6582 -0.7299 C 0 0 0 0 0 0 2.6557 4.0706 0.0261 S 0 0 0 0 0 0 2.3041 1.0906 0.1415 N 0 0 0 0 0 0 -2.3384 1.3175 2.3541 H 0 0 0 0 0 0 -3.9346 0.5761 2.1737 H 0 0 0 0 0 0 -2.4796 -0.4228 2.0625 H 0 0 0 0 0 0 -0.0870 -0.0301 0.0909 H 0 0 0 0 0 0 -2.2592 3.6748 -0.1233 H 0 0 0 0 0 0 -1.0659 5.7279 0.0404 H 0 0 0 0 0 0 2.9644 6.4030 -0.4432 H 0 0 0 0 0 0 2.2771 5.5542 -1.8134 H 0 0 0 0 0 0 2.3546 0.1157 -0.1149 H 0 0 0 0 0 0 3.1560 1.6252 0.0201 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 M END > ZINC03856385 > 2_S_3_4_1 > 1.97743 > 8.47069e-05 > 1 > 2_S_3_4_1 > 2_S_3_4_1 > ZINC03856385-737 $$$$ ZINC03857772 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.3170 2.1200 0.0271 C 0 0 0 0 0 0 -0.0744 1.3480 0.0302 N 0 0 0 0 0 0 1.1717 2.0304 0.0154 C 0 0 0 0 0 0 2.3001 1.2849 0.0187 C 0 0 0 0 0 0 2.3087 -0.1651 0.0365 C 0 0 0 0 0 0 3.3501 -0.8168 0.0392 O 0 0 0 0 0 0 1.0720 -0.6976 0.0495 N 0 0 0 0 0 0 1.0109 -1.7011 0.0622 H 0 0 0 0 0 0 -0.1117 -0.0239 0.0473 C 0 0 0 0 0 0 -1.1663 -0.6562 0.0605 O 0 0 0 0 0 0 3.3629 2.1613 0.0025 N 0 0 0 0 0 0 4.3395 1.9104 0.0005 H 0 0 0 0 0 0 2.8143 3.3868 -0.0098 C 0 0 0 0 0 0 1.4811 3.3932 -0.0030 N 0 0 0 0 0 0 3.6035 4.5172 -0.0278 N 0 0 0 0 0 0 5.0399 4.7311 -0.0378 C 0 0 0 0 0 0 5.3969 6.2240 -0.0581 C 0 0 0 0 0 0 6.9123 6.4648 -0.0689 C 0 0 0 0 0 0 7.1593 7.8548 -0.0873 O 0 0 0 0 0 0 -1.9164 1.8731 -0.8500 H 0 0 0 0 0 0 -1.9073 1.8949 0.9161 H 0 0 0 0 0 0 -1.1361 3.1949 0.0129 H 0 0 0 0 0 0 3.0494 5.3635 -0.0354 H 0 0 0 0 0 0 5.4717 4.2556 0.8438 H 0 0 0 0 0 0 5.4627 4.2339 -0.9119 H 0 0 0 0 0 0 4.9534 6.6960 -0.9364 H 0 0 0 0 0 0 4.9624 6.7175 0.8128 H 0 0 0 0 0 0 7.3781 6.0256 0.8147 H 0 0 0 0 0 0 7.3690 6.0039 -0.9461 H 0 0 0 0 0 0 8.0934 8.0072 -0.0940 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC03857772 > -52.2422 > 0.000107432 > 1 > ZINC03857772-738 $$$$ ZINC03857772 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.3491 2.0475 0.0235 C 0 0 0 0 0 0 -0.0688 1.3339 0.0262 N 0 0 0 0 0 0 1.1607 2.0384 0.0131 C 0 0 0 0 0 0 2.3317 1.3757 0.0157 C 0 0 0 0 0 0 2.3593 -0.1114 0.0323 C 0 0 0 0 0 0 3.4208 -0.7246 0.0348 O 0 0 0 0 0 0 1.1365 -0.6711 0.0438 N 0 0 0 0 0 0 1.1044 -1.6787 0.0552 H 0 0 0 0 0 0 -0.0640 -0.0364 0.0416 C 0 0 0 0 0 0 -1.1022 -0.6858 0.0533 O 0 0 0 0 0 0 3.3485 2.2826 0.0012 N 0 0 0 0 0 0 4.3313 2.0251 0.0000 H 0 0 0 0 0 0 2.8009 3.5113 -0.0103 C 0 0 0 0 0 0 3.4891 4.6598 -0.0261 N 0 0 0 0 0 0 4.9428 4.7529 -0.0332 C 0 0 0 0 0 0 5.4142 6.2133 -0.0517 C 0 0 0 0 0 0 6.9420 6.3566 -0.0597 C 0 0 0 0 0 0 7.2319 7.7347 -0.0764 O 0 0 0 0 0 0 -1.9398 1.7667 -0.8510 H 0 0 0 0 0 0 -1.9324 1.7865 0.9091 H 0 0 0 0 0 0 -1.2367 3.1303 0.0109 H 0 0 0 0 0 0 3.0229 5.5582 -0.0343 H 0 0 0 0 0 0 5.3389 4.2465 0.8487 H 0 0 0 0 0 0 5.3316 4.2267 -0.9068 H 0 0 0 0 0 0 5.0121 6.7209 -0.9307 H 0 0 0 0 0 0 5.0194 6.7406 0.8190 H 0 0 0 0 0 0 7.3877 5.8999 0.8259 H 0 0 0 0 0 0 7.3804 5.8800 -0.9384 H 0 0 0 0 0 0 8.1716 7.8663 -0.0818 H 0 0 0 0 0 0 1.4538 3.3792 -0.0032 N 0 3 0 0 0 0 0.7709 4.1259 -0.0087 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 2 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC03857772 > -8.32499 > 9.33966e-05 > 1 > ZINC03857772-739 $$$$ ZINC03858234 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.4481 -3.3451 2.6489 C 0 0 0 0 0 0 0.2615 -3.2415 1.1991 N 0 0 0 0 0 0 0.2235 -1.9605 0.6003 C 0 0 0 0 0 0 0.0515 -1.8753 -0.7347 C 0 0 0 0 0 0 -0.0699 -3.0542 -1.5895 C 0 0 0 0 0 0 -0.1660 -2.9292 -2.8143 O 0 0 0 0 0 0 -0.0458 -4.2441 -0.9229 N 0 0 0 0 0 0 0.1161 -4.3749 0.4414 C 0 0 0 0 0 0 0.1344 -5.4878 0.9745 O 0 0 0 0 0 0 -0.1816 -5.4905 -1.7017 C 0 0 0 0 0 0 0.0366 -0.5182 -1.0662 N 0 0 0 0 0 0 0.2298 0.1199 0.1142 C 0 0 0 0 0 0 0.3424 -0.6978 1.1640 N 0 0 0 0 0 0 0.3108 1.9205 0.2740 S 0 0 0 0 0 0 -0.1366 0.0957 -2.3797 C 0 0 0 0 0 0 1.1957 0.2130 -3.1178 C 0 0 0 0 0 0 1.8738 1.2331 -3.0134 O 0 0 0 0 0 0 1.5774 -0.8358 -3.8584 N 0 0 0 0 0 0 2.7751 -0.8015 -4.5694 N 0 0 0 0 0 0 -0.4150 -3.8269 3.1101 H 0 0 0 0 0 0 1.3312 -3.9430 2.8788 H 0 0 0 0 0 0 0.5773 -2.3740 3.1270 H 0 0 0 0 0 0 0.7292 -6.0859 -1.6202 H 0 0 0 0 0 0 -1.0063 -6.0932 -1.3172 H 0 0 0 0 0 0 -0.3740 -5.3444 -2.7654 H 0 0 0 0 0 0 0.6308 1.9106 1.5707 H 0 0 0 0 0 0 -0.8547 -0.4768 -2.9659 H 0 0 0 0 0 0 -0.5705 1.0892 -2.2670 H 0 0 0 0 0 0 0.9997 -1.6712 -3.9046 H 0 0 0 0 0 0 3.0069 0.1790 -4.7352 H 0 0 0 0 0 0 3.5183 -1.1865 -3.9895 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC03858234 > -13.204 > 4.12453e-05 > 1 > ZINC03858234-740 $$$$ ZINC03858234 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.2088 -3.2931 2.8703 C 0 0 0 0 0 0 0.1057 -3.2976 1.4052 N 0 0 0 0 0 0 0.0709 -2.0821 0.6857 C 0 0 0 0 0 0 -0.0279 -2.0710 -0.6565 C 0 0 0 0 0 0 -0.0754 -3.3597 -1.4101 C 0 0 0 0 0 0 -0.1411 -3.3451 -2.6389 O 0 0 0 0 0 0 -0.0392 -4.4832 -0.6361 N 0 0 0 0 0 0 0.0493 -4.4920 0.7377 C 0 0 0 0 0 0 0.0787 -5.5447 1.3719 O 0 0 0 0 0 0 -0.0909 -5.7987 -1.3052 C 0 0 0 0 0 0 -0.0243 -0.7621 -1.0782 N 0 0 0 0 0 0 0.1028 0.0130 0.0218 C 0 0 0 0 0 0 0.2206 1.8184 0.0798 S 0 0 0 0 0 0 -0.0550 -0.2188 -2.4555 C 0 0 0 0 0 0 1.3595 0.0870 -2.9602 C 0 0 0 0 0 0 2.2616 0.2787 -2.1423 O 0 0 0 0 0 0 1.5536 0.1325 -4.2830 N 0 0 0 0 0 0 2.8107 0.4428 -4.7973 N 0 0 0 0 0 0 -0.6340 -3.8257 3.3166 H 0 0 0 0 0 0 1.1215 -3.8000 3.1911 H 0 0 0 0 0 0 0.2230 -2.2925 3.3004 H 0 0 0 0 0 0 0.8115 -6.3732 -1.0873 H 0 0 0 0 0 0 -0.9435 -6.3785 -0.9463 H 0 0 0 0 0 0 -0.1798 -5.7568 -2.3922 H 0 0 0 0 0 0 1.1781 1.9254 -0.8527 H 0 0 0 0 0 0 -0.5579 -0.9239 -3.1168 H 0 0 0 0 0 0 -0.6495 0.6959 -2.4631 H 0 0 0 0 0 0 0.7981 -0.0235 -4.9375 H 0 0 0 0 0 0 3.3787 0.8319 -4.0432 H 0 0 0 0 0 0 3.2700 -0.4069 -5.1218 H 0 0 0 0 0 0 0.1451 -0.7809 1.1066 N 0 3 0 0 0 0 0.2473 -0.4417 2.0554 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 31 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC03858234 > 7.71686 > 5.79446e-05 > 1 > ZINC03858234-741 $$$$ ZINC03858253 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -1.0334 1.8064 -5.2048 C 0 0 0 0 0 0 -1.5975 2.0558 -3.8020 C 0 0 0 0 0 0 -0.5684 1.7710 -2.6981 C 0 0 0 0 0 0 -1.1282 2.0187 -1.2930 C 0 0 0 0 0 0 0.1383 1.6550 -0.0238 S 0 0 0 0 0 0 0.4339 0.2164 -0.0940 O 0 0 0 0 0 0 1.2281 2.6276 -0.1993 O 0 0 0 0 0 0 -0.6932 2.0012 1.5358 C 0 0 0 0 0 0 -0.1005 2.8792 2.4624 C 0 0 0 0 0 0 -0.7765 3.1286 3.6702 C 0 0 0 0 0 0 -2.0096 2.4899 3.8872 C 0 0 0 0 0 0 -2.5268 1.6397 2.8918 C 0 0 0 0 0 0 -1.8881 1.3981 1.7274 N 0 0 0 0 0 0 -2.9144 2.7716 5.4007 S 0 0 0 0 0 0 -3.3105 4.1828 5.4694 O 0 0 0 0 0 0 -3.8932 1.6911 5.5666 O 0 0 0 0 0 0 -1.7431 2.5334 6.6080 N 0 0 0 0 0 0 -1.7826 2.0149 -5.9691 H 0 0 0 0 0 0 -0.1710 2.4439 -5.4033 H 0 0 0 0 0 0 -0.7174 0.7695 -5.3249 H 0 0 0 0 0 0 -2.4784 1.4295 -3.6544 H 0 0 0 0 0 0 -1.9371 3.0900 -3.7318 H 0 0 0 0 0 0 0.3162 2.3928 -2.8468 H 0 0 0 0 0 0 -0.2260 0.7371 -2.7695 H 0 0 0 0 0 0 -1.9780 1.3731 -1.0747 H 0 0 0 0 0 0 -1.4369 3.0519 -1.1509 H 0 0 0 0 0 0 0.8536 3.3352 2.2371 H 0 0 0 0 0 0 -0.3625 3.7931 4.4149 H 0 0 0 0 0 0 -3.4768 1.1435 3.0246 H 0 0 0 0 0 0 -2.0747 2.9818 7.4603 H 0 0 0 0 0 0 -1.6291 1.5334 6.7609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC03858253 > -49.6417 > 5.65917e-05 > 1 > ZINC03858253-742 $$$$ ZINC03859031 3D Structure written by MMmdl. 23 24 0 0 1 0 999 V2000 1.9951 11.5386 1.6119 C 0 0 0 0 0 0 1.5575 10.3730 0.7954 C 0 0 0 0 0 0 1.2943 10.4749 -0.5111 N 0 0 0 0 0 0 0.9040 9.2637 -1.0653 N 0 0 0 0 0 0 0.8837 8.2791 -0.1580 C 0 0 0 0 0 0 1.3461 8.7605 1.4667 S 0 0 0 0 0 0 0.5247 6.9378 -0.4366 N 0 0 0 0 0 0 0.1461 6.3709 -1.5916 C 0 0 0 0 0 0 0.0551 6.9960 -2.6425 O 0 0 0 0 0 0 -0.1650 4.9395 -1.5598 C 0 0 0 0 0 0 -0.1532 4.0131 -0.5649 C 0 0 0 0 0 0 0.1865 4.1337 0.8655 C 0 0 0 0 0 0 0.5422 5.1429 1.4665 O 0 0 0 0 0 0 0.0684 2.9702 1.5076 N 0 0 0 0 0 0 -0.3187 1.9365 0.7876 C 0 0 0 0 0 0 -0.4688 0.8095 1.2463 O 0 0 0 0 0 0 -0.5959 2.3252 -0.8744 S 0 0 0 0 0 0 2.1554 11.2406 2.6477 H 0 0 0 0 0 0 2.9257 11.9422 1.2131 H 0 0 0 0 0 0 1.2338 12.3182 1.5832 H 0 0 0 0 0 0 0.5658 6.3239 0.3749 H 0 0 0 0 0 0 -0.4613 4.5570 -2.5259 H 0 0 0 0 0 0 0.2628 2.8781 2.4898 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M END > ZINC03859031 > -48.7563 > 0.000197409 > 1 > ZINC03859031-743 $$$$ ZINC03859079 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -1.1488 -0.8404 0.3472 C 0 0 0 0 0 0 -0.1124 0.0227 -0.2241 N 0 0 0 0 0 0 -0.2855 1.3674 -0.1717 C 0 0 0 0 0 0 -1.5009 2.0726 -0.0122 C 0 0 0 0 0 0 -1.4728 3.4857 0.0272 C 0 0 0 0 0 0 -0.2445 4.1766 -0.0901 C 0 0 0 0 0 0 0.9682 3.4804 -0.2611 C 0 0 0 0 0 0 0.9090 2.0787 -0.2966 C 0 0 0 0 0 0 2.2536 1.0195 -0.5324 S 0 0 0 0 0 0 1.1801 -0.4431 -0.5711 C 0 0 0 0 0 0 1.6103 -1.6257 -0.8935 N 0 0 0 0 0 0 0.6608 -2.5708 -1.0754 N 0 0 0 0 0 0 -0.2183 5.9632 -0.0619 S 0 0 0 0 0 0 -1.5762 6.4517 -0.3325 O 0 0 0 0 0 0 0.5431 6.4198 1.1066 O 0 0 0 0 0 0 0.7053 6.3519 -1.4338 N 0 0 0 0 0 0 -1.7931 -1.2362 -0.4384 H 0 0 0 0 0 0 -0.7070 -1.6716 0.8985 H 0 0 0 0 0 0 -1.7733 -0.3109 1.0662 H 0 0 0 0 0 0 -2.4455 1.5557 0.0692 H 0 0 0 0 0 0 -2.3890 4.0470 0.1463 H 0 0 0 0 0 0 1.9022 4.0135 -0.3631 H 0 0 0 0 0 0 -0.2765 -2.3467 -0.7631 H 0 0 0 0 0 0 0.9822 -3.5336 -1.1044 H 0 0 0 0 0 0 0.1223 6.2475 -2.2612 H 0 0 0 0 0 0 1.0207 7.3152 -1.3394 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 M END > ZINC03859079 > -6.93164 > 0.000152623 > 1 > ZINC03859079-744 $$$$ ZINC03859080 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 2.6273 5.2299 0.1366 C 0 0 0 0 0 0 2.4791 3.7782 0.0448 N 0 0 0 0 0 0 1.2519 3.2067 0.0564 C 0 0 0 0 0 0 0.0044 3.8623 0.1560 C 0 0 0 0 0 0 -1.1756 3.0835 0.1543 C 0 0 0 0 0 0 -1.1002 1.6752 0.0509 C 0 0 0 0 0 0 0.1422 1.0161 -0.0452 C 0 0 0 0 0 0 1.2971 1.8138 -0.0408 C 0 0 0 0 0 0 2.9268 1.2351 -0.1456 S 0 0 0 0 0 0 3.5944 2.9343 -0.0513 C 0 0 0 0 0 0 4.8227 3.3400 -0.0670 N 0 0 0 0 0 0 5.6918 2.3088 -0.1549 N 0 0 0 0 0 0 -2.6105 0.7205 0.0686 S 0 0 0 0 0 0 -3.4888 1.1788 -1.0142 O 0 0 0 0 0 0 -2.2654 -0.6972 0.2311 O 0 0 0 0 0 0 -3.3390 1.1987 1.5265 N 0 0 0 0 0 0 2.2108 5.5929 1.0762 H 0 0 0 0 0 0 3.6675 5.5551 0.0950 H 0 0 0 0 0 0 2.1029 5.7165 -0.6858 H 0 0 0 0 0 0 -0.0600 4.9377 0.2329 H 0 0 0 0 0 0 -2.1461 3.5537 0.2287 H 0 0 0 0 0 0 0.1986 -0.0600 -0.1205 H 0 0 0 0 0 0 6.6433 2.5431 -0.4197 H 0 0 0 0 0 0 5.2999 1.4085 -0.4170 H 0 0 0 0 0 0 -4.3204 0.9309 1.4899 H 0 0 0 0 0 0 -2.8705 0.7249 2.2955 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 M END > ZINC03859080 > -16.1833 > 0.000146752 > 1 > ZINC03859080-745 $$$$ ZINC03859191 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -1.9392 1.5417 3.8428 C 0 0 0 0 0 0 -1.1698 1.0575 2.7655 C 0 0 0 0 0 0 -1.0594 1.8224 1.5882 C 0 0 0 0 0 0 -1.7124 3.0655 1.4736 C 0 0 0 0 0 0 -2.4821 3.5489 2.5512 C 0 0 0 0 0 0 -2.6050 2.7807 3.7302 C 0 0 0 0 0 0 -3.3617 3.2653 4.8200 N 0 0 0 0 0 0 -4.6158 3.2035 4.8233 N 0 0 0 0 0 0 -5.4732 2.3481 3.5107 S 0 0 0 0 0 0 -5.6363 0.7508 4.3572 C 0 0 0 0 0 0 -6.6118 0.8197 5.5393 C 0 0 0 0 0 0 -6.7436 -0.4630 6.1194 O 0 0 0 0 0 0 -0.0970 1.1831 0.2203 S 0 0 0 0 0 0 1.2762 0.9193 0.6673 O 0 0 0 0 0 0 -0.3725 1.9956 -0.9716 O 0 0 0 0 0 0 -0.8142 -0.3299 -0.0687 N 0 0 0 0 0 0 -2.0211 0.9629 4.7516 H 0 0 0 0 0 0 -0.6575 0.1084 2.8312 H 0 0 0 0 0 0 -1.6173 3.6413 0.5644 H 0 0 0 0 0 0 -2.9836 4.5030 2.4734 H 0 0 0 0 0 0 -5.9868 0.0180 3.6300 H 0 0 0 0 0 0 -4.6526 0.4196 4.6904 H 0 0 0 0 0 0 -6.2543 1.5210 6.2945 H 0 0 0 0 0 0 -7.5901 1.1691 5.2062 H 0 0 0 0 0 0 -7.3283 -0.4071 6.8617 H 0 0 0 0 0 0 -0.1792 -0.8715 -0.6508 H 0 0 0 0 0 0 -1.6992 -0.1812 -0.5477 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 M END > ZINC03859191 > -4.54713 > 0.000162643 > 1 > ZINC03859191-746 $$$$ ZINC03859593 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.7550 3.0549 1.3803 C 0 0 0 0 0 0 -4.3015 3.5480 1.4215 C 0 0 0 0 0 0 -3.4589 2.6838 2.3768 C 0 0 0 0 0 0 -3.7133 3.6355 -0.0039 C 0 0 0 0 0 0 -2.3359 4.1199 -0.0280 N 0 0 0 0 0 0 -1.8913 5.4389 0.0338 C 0 0 0 0 0 0 -2.6502 6.6848 0.1422 C 0 0 0 0 0 0 -3.8770 6.7243 0.1920 O 0 0 0 0 0 0 -1.8745 7.7840 0.1816 N 0 0 0 0 0 0 -2.3478 8.6682 0.2570 H 0 0 0 0 0 0 -0.5176 7.8352 0.1305 C 0 0 0 0 0 0 0.0490 8.9251 0.1784 O 0 0 0 0 0 0 0.1656 6.6523 0.0264 N 0 0 0 0 0 0 -0.5374 5.4188 -0.0226 C 0 0 0 0 0 0 -0.0643 4.1151 -0.1209 N 0 0 0 0 0 0 -1.1910 3.4008 -0.1169 C 0 0 0 0 0 0 -1.2161 2.0180 -0.1807 N 0 0 0 0 0 0 -0.0348 1.2904 -0.1025 N 0 0 0 0 0 0 -0.0139 -0.0399 -0.0138 C 0 0 0 0 0 0 1.0269 -0.6797 0.0724 O 0 0 0 0 0 0 1.6279 6.6518 -0.0323 C 0 0 0 0 0 0 -5.8249 2.0418 0.9831 H 0 0 0 0 0 0 -6.1988 3.0521 2.3766 H 0 0 0 0 0 0 -6.3714 3.7015 0.7542 H 0 0 0 0 0 0 -4.3194 4.5583 1.8339 H 0 0 0 0 0 0 -3.9093 2.6490 3.3695 H 0 0 0 0 0 0 -3.3728 1.6572 2.0204 H 0 0 0 0 0 0 -2.4515 3.0822 2.5025 H 0 0 0 0 0 0 -4.3212 4.2974 -0.6219 H 0 0 0 0 0 0 -3.7609 2.6634 -0.4945 H 0 0 0 0 0 0 -2.0922 1.5252 -0.0880 H 0 0 0 0 0 0 0.8091 1.8511 -0.0995 H 0 0 0 0 0 0 -1.0262 -0.4746 -0.0259 H 0 0 0 0 0 0 1.9754 7.2359 -0.8855 H 0 0 0 0 0 0 2.0449 7.0947 0.8730 H 0 0 0 0 0 0 2.0416 5.6481 -0.1299 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03859593 > -46.2128 > 6.3113e-05 > 1 > ZINC03859593-747 $$$$ ZINC03859593 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -5.7860 2.9598 1.3146 C 0 0 0 0 0 0 -4.3420 3.4782 1.3446 C 0 0 0 0 0 0 -3.4552 2.5712 2.2165 C 0 0 0 0 0 0 -3.8048 3.6652 -0.0898 C 0 0 0 0 0 0 -2.4022 4.1222 -0.1279 N 0 0 0 0 0 0 -1.9193 5.3972 0.0356 C 0 0 0 0 0 0 -2.6069 6.6978 0.2946 C 0 0 0 0 0 0 -3.8245 6.7892 0.3932 O 0 0 0 0 0 0 -1.7700 7.7450 0.4065 N 0 0 0 0 0 0 -2.1971 8.6418 0.5824 H 0 0 0 0 0 0 -0.4183 7.7388 0.3106 C 0 0 0 0 0 0 0.2080 8.7823 0.4364 O 0 0 0 0 0 0 0.2033 6.5431 0.0723 N 0 0 0 0 0 0 -0.5738 5.3628 -0.0656 C 0 0 0 0 0 0 -1.3368 3.3190 -0.3312 C 0 0 0 0 0 0 -1.3768 1.9960 -0.5175 N 0 0 0 0 0 0 -0.2098 1.2278 -0.4200 N 0 0 0 0 0 0 0.2721 0.7935 0.7495 C 0 0 0 0 0 0 1.3329 0.1938 0.8171 O 0 0 0 0 0 0 1.6658 6.4988 -0.0334 C 0 0 0 0 0 0 -5.8513 1.9707 0.8596 H 0 0 0 0 0 0 -6.2013 2.8868 2.3208 H 0 0 0 0 0 0 -6.4351 3.6288 0.7477 H 0 0 0 0 0 0 -4.3700 4.4585 1.8235 H 0 0 0 0 0 0 -3.8860 2.4524 3.2120 H 0 0 0 0 0 0 -3.3570 1.5737 1.7873 H 0 0 0 0 0 0 -2.4560 2.9825 2.3556 H 0 0 0 0 0 0 -4.4124 4.3958 -0.6271 H 0 0 0 0 0 0 -3.8950 2.7378 -0.6572 H 0 0 0 0 0 0 -2.2563 1.4884 -0.4825 H 0 0 0 0 0 0 0.2248 0.9321 -1.2874 H 0 0 0 0 0 0 -0.3649 1.0731 1.6038 H 0 0 0 0 0 0 2.0109 7.1428 -0.8452 H 0 0 0 0 0 0 2.1274 6.8599 0.8882 H 0 0 0 0 0 0 2.0535 5.4985 -0.2225 H 0 0 0 0 0 0 -0.2140 4.0624 -0.2964 N 0 3 0 0 0 0 0.7202 3.6902 -0.4109 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 36 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03859593 > -24.7107 > 0.000136091 > 1 > ZINC03859593-748 $$$$ ZINC03859951 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -5.4954 4.6359 -3.1844 C 0 0 0 0 0 0 -5.2158 4.1689 -1.7729 C 0 0 0 0 0 0 -4.1935 3.3731 -1.4116 C 0 0 0 0 0 0 -3.9003 2.8862 -0.0037 C 0 0 0 0 0 0 -3.5916 1.4615 0.0265 N 0 0 0 0 0 0 -4.4841 0.3913 0.0175 C 0 0 0 0 0 0 -5.9467 0.3833 -0.0163 C 0 0 0 0 0 0 -6.6253 1.4058 -0.0429 O 0 0 0 0 0 0 -6.4771 -0.8537 -0.0171 N 0 0 0 0 0 0 -7.4808 -0.9134 -0.0392 H 0 0 0 0 0 0 -5.8076 -2.0357 0.0084 C 0 0 0 0 0 0 -6.4398 -3.0899 0.0022 O 0 0 0 0 0 0 -4.4385 -1.9966 0.0389 N 0 0 0 0 0 0 -3.7554 -0.7511 0.0427 C 0 0 0 0 0 0 -2.3938 -0.4702 0.0614 N 0 0 0 0 0 0 -2.3757 0.8635 0.0484 C 0 0 0 0 0 0 -1.2075 1.6075 0.0454 N 0 0 0 0 0 0 0.0302 0.9749 0.0607 N 0 0 0 0 0 0 1.1825 1.6457 0.0492 C 0 0 0 0 0 0 2.2721 1.0866 0.0597 O 0 0 0 0 0 0 -3.6691 -3.2414 0.0657 C 0 0 0 0 0 0 -6.3793 4.7979 -0.6616 Cl 0 0 0 0 0 0 -4.7689 4.2303 -3.8889 H 0 0 0 0 0 0 -6.4894 4.3140 -3.4965 H 0 0 0 0 0 0 -5.4547 5.7240 -3.2381 H 0 0 0 0 0 0 -3.5038 3.0404 -2.1739 H 0 0 0 0 0 0 -4.7377 3.0785 0.6671 H 0 0 0 0 0 0 -3.0614 3.4526 0.3987 H 0 0 0 0 0 0 -1.2343 2.6165 0.0459 H 0 0 0 0 0 0 -0.0114 -0.0374 0.0798 H 0 0 0 0 0 0 1.0299 2.7366 0.0291 H 0 0 0 0 0 0 -3.9384 -3.8371 0.9388 H 0 0 0 0 0 0 -3.8757 -3.8352 -0.8255 H 0 0 0 0 0 0 -2.5938 -3.0670 0.1049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03859951 > -49.9504 > 0.00011649 > 1 > ZINC03859951-749 $$$$ ZINC03861944 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.3060 3.5649 -3.5641 C 0 0 0 0 0 0 -1.9560 2.6683 -2.6115 C 0 0 0 0 0 0 -2.6613 2.5154 -1.4215 N 0 0 0 0 0 0 -3.8279 3.2754 -1.2152 C 0 0 0 0 0 0 -4.5315 3.1456 -0.2177 O 0 0 0 0 0 0 -4.1700 4.1959 -2.1951 N 0 0 0 0 0 0 -3.4773 4.4126 -3.3820 C 0 0 0 0 0 0 -3.8750 5.2624 -4.1746 O 0 0 0 0 0 0 -2.2941 1.4783 -0.3811 C 0 0 2 0 0 0 -3.1419 0.7899 -0.3467 H 0 0 0 0 0 0 -1.9607 2.1266 0.9744 C 0 0 0 0 0 0 -0.7295 1.3552 1.4017 C 0 0 1 0 0 0 -1.0318 0.4016 1.8380 H 0 0 0 0 0 0 -0.0305 1.0845 0.0621 C 0 0 1 0 0 0 0.6194 0.2122 0.1427 H 0 0 0 0 0 0 -1.1402 0.8002 -0.7919 O 0 0 0 0 0 0 0.7729 2.2789 -0.5013 C 0 0 0 0 0 0 1.5025 1.8806 -1.6484 O 0 0 0 0 0 0 0.0499 2.0720 2.3447 O 0 0 0 0 0 0 -1.7227 3.6543 -4.4690 H 0 0 0 0 0 0 -1.0875 2.0581 -2.8141 H 0 0 0 0 0 0 -4.9979 4.7482 -2.0437 H 0 0 0 0 0 0 -2.7989 2.0396 1.6660 H 0 0 0 0 0 0 -1.7295 3.1829 0.8299 H 0 0 0 0 0 0 0.1336 3.1303 -0.7339 H 0 0 0 0 0 0 1.4933 2.6217 0.2425 H 0 0 0 0 0 0 2.0599 2.5955 -1.9161 H 0 0 0 0 0 0 -0.4253 2.1314 3.1610 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 M END > ZINC03861944 > 9_S_16_3_11_10 > 12_S_19_14_11_13 > 14_S_16_12_17_15 > -0.494038 > 0.000146919 > 1 > 9_S_16_3_11_10 > 12_S_19_14_11_13 > 14_S_16_12_17_15 > 9_S_16_3_11_10 > 12_S_19_14_11_13 > 14_S_16_12_17_15 > ZINC03861944-750 $$$$ ZINC03861948 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 4.0126 -2.7772 -3.1940 C 0 0 0 0 0 0 3.1677 -2.1283 -2.2725 C 0 0 0 0 0 0 2.9605 -0.7364 -2.3360 C 0 0 0 0 0 0 3.6155 0.0014 -3.3532 C 0 0 0 0 0 0 4.4601 -0.6480 -4.2756 C 0 0 0 0 0 0 4.6702 -2.0442 -4.2074 C 0 0 0 0 0 0 5.5566 -2.7224 -5.1761 N 0 3 0 0 0 0 5.7019 -3.9366 -5.0766 O 0 0 0 0 0 0 6.1078 -2.0386 -6.0330 O 0 5 0 0 0 0 2.1165 -0.1940 -1.3898 O 0 0 0 0 0 0 1.9998 1.1934 -1.3089 C 0 0 2 0 0 0 3.0019 1.6244 -1.2355 H 0 0 0 0 0 0 1.1976 1.5053 -0.0267 C 0 0 1 0 0 0 1.7367 1.0896 0.8259 H 0 0 0 0 0 0 1.1077 3.0379 0.0940 C 0 0 1 0 0 0 2.1155 3.4507 0.1674 H 0 0 0 0 0 0 0.4129 3.6132 -1.1416 C 0 0 2 0 0 0 -0.6173 3.2547 -1.1972 H 0 0 0 0 0 0 1.1903 3.1601 -2.3932 C 0 0 0 0 0 0 1.3229 1.7385 -2.4114 O 0 0 0 0 0 0 0.4090 5.0259 -1.0226 O 0 0 0 0 0 0 0.4011 3.4611 1.2403 O 0 0 0 0 0 0 -0.0842 0.9048 -0.0994 O 0 0 0 0 0 0 4.1539 -3.8461 -3.1214 H 0 0 0 0 0 0 2.6719 -2.7062 -1.5057 H 0 0 0 0 0 0 3.4775 1.0667 -3.4584 H 0 0 0 0 0 0 4.9469 -0.0675 -5.0461 H 0 0 0 0 0 0 0.6699 3.4758 -3.2977 H 0 0 0 0 0 0 2.1814 3.6163 -2.4222 H 0 0 0 0 0 0 -0.1359 5.3792 -1.7111 H 0 0 0 0 0 0 0.1231 4.3456 1.0373 H 0 0 0 0 0 0 0.0351 0.0815 -0.5517 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC03861948 > 11_R_10_20_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > 44.6448 > 0.000107486 > 1 > 11_R_10_20_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > 11_R_10_20_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > ZINC03861948-751 $$$$ ZINC03861949 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 6.7849 2.9854 -4.7968 C 0 0 0 0 0 0 5.4057 2.9601 -5.0640 C 0 0 0 0 0 0 4.4930 3.3822 -4.0804 C 0 0 0 0 0 0 4.9482 3.8275 -2.8159 C 0 0 0 0 0 0 6.3433 3.8553 -2.5399 C 0 0 0 0 0 0 7.2466 3.4323 -3.5446 C 0 0 0 0 0 0 6.8778 4.3037 -1.2328 N 0 3 0 0 0 0 8.0504 4.6653 -1.1914 O 0 0 0 0 0 0 6.1490 4.2805 -0.2440 O 0 5 0 0 0 0 4.0550 4.2710 -1.8684 O 0 0 0 0 0 0 2.9773 3.4397 -1.5749 C 0 0 2 0 0 0 2.2410 3.5399 -2.3752 H 0 0 0 0 0 0 2.3870 3.9290 -0.2341 C 0 0 1 0 0 0 2.0984 4.9752 -0.3452 H 0 0 0 0 0 0 1.1494 3.0598 0.0565 C 0 0 1 0 0 0 0.4285 3.1807 -0.7541 H 0 0 0 0 0 0 1.5647 1.5901 0.1508 C 0 0 2 0 0 0 2.2447 1.4428 0.9928 H 0 0 0 0 0 0 2.2698 1.1969 -1.1627 C 0 0 0 0 0 0 3.3477 2.0912 -1.4402 O 0 0 0 0 0 0 0.3944 0.8165 0.3569 O 0 0 0 0 0 0 0.4894 3.4150 1.2527 O 0 0 0 0 0 0 3.3538 3.8222 0.7992 O 0 0 0 0 0 0 7.4897 2.6639 -5.5507 H 0 0 0 0 0 0 5.0472 2.6220 -6.0259 H 0 0 0 0 0 0 3.4394 3.3701 -4.3132 H 0 0 0 0 0 0 8.3093 3.4451 -3.3492 H 0 0 0 0 0 0 2.6642 0.1830 -1.0926 H 0 0 0 0 0 0 1.5682 1.2070 -1.9986 H 0 0 0 0 0 0 0.6591 -0.0693 0.5594 H 0 0 0 0 0 0 0.0065 2.6361 1.4993 H 0 0 0 0 0 0 4.1953 4.0687 0.4300 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC03861949 > 11_R_10_20_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > 56.7277 > 0.000163285 > 1 > 11_R_10_20_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > 11_R_10_20_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > ZINC03861949-752 $$$$ ZINC03862070 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -4.5458 4.1046 -0.2327 C 0 0 0 0 0 0 -3.5016 3.0049 -0.2018 C 0 0 0 0 0 0 -2.5521 2.9113 -1.2402 C 0 0 0 0 0 0 -1.5792 1.8949 -1.2213 C 0 0 0 0 0 0 -1.5407 0.9588 -0.1688 C 0 0 0 0 0 0 -2.4927 1.0536 0.8746 C 0 0 0 0 0 0 -3.4680 2.0704 0.8583 C 0 0 0 0 0 0 -4.6167 2.1585 2.1480 Cl 0 0 0 0 0 0 -0.5200 -0.0231 -0.2450 N 0 0 0 0 0 0 -0.2350 -1.0815 0.5457 C 0 0 0 0 0 0 -0.8653 -1.3691 1.5657 O 0 0 0 0 0 0 0.9577 -1.9772 0.1529 C 0 0 0 0 0 0 1.4296 -1.6222 -1.2144 C 0 0 0 0 0 0 2.1911 -0.5396 -1.4273 N 0 0 0 0 0 0 1.1906 -1.2104 -3.2525 N 0 0 0 0 0 0 0.8805 -2.1263 -2.3297 N 0 0 0 0 0 0 -4.4552 4.7358 0.6516 H 0 0 0 0 0 0 -4.4340 4.7364 -1.1139 H 0 0 0 0 0 0 -5.5471 3.6737 -0.2485 H 0 0 0 0 0 0 -2.5581 3.6141 -2.0600 H 0 0 0 0 0 0 -0.8531 1.8305 -2.0241 H 0 0 0 0 0 0 -2.4954 0.3595 1.6996 H 0 0 0 0 0 0 0.1085 0.0686 -1.0553 H 0 0 0 0 0 0 1.7426 -1.8451 0.8964 H 0 0 0 0 0 0 0.6434 -3.0181 0.2146 H 0 0 0 0 0 0 1.8973 -0.2254 -2.6865 N 0 5 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 16 1 0 0 0 13 14 2 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 M CHG 1 26 -1 M END > ZINC03862070 > -30.5584 > 8.92791e-05 > 1 > ZINC03862070-753 $$$$ ZINC03862881 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -6.0954 2.2621 1.4550 C 0 0 0 0 0 0 -6.5851 2.9927 0.3534 C 0 0 0 0 0 0 -5.7172 3.8311 -0.3704 C 0 0 0 0 0 0 -4.3649 3.9537 0.0005 C 0 0 0 0 0 0 -3.8762 3.2228 1.1023 C 0 0 0 0 0 0 -4.7330 2.3741 1.8362 C 0 0 0 0 0 0 -4.1706 1.6719 2.9294 N 0 0 0 0 0 0 -4.9210 0.9263 3.5895 N 0 0 0 0 0 0 -4.3786 0.2381 4.6473 N 0 0 0 0 0 0 -2.9638 -0.1231 4.6673 C 0 0 0 0 0 0 -2.8885 -1.3262 5.6154 C 0 0 0 0 0 0 -4.3039 -1.9289 5.5797 C 0 0 0 0 0 0 -5.2210 -0.7253 5.3333 C 0 0 0 0 0 0 -6.3588 4.7700 -1.7537 S 0 0 0 0 0 0 -6.9107 3.8508 -2.7563 O 0 0 0 0 0 0 -5.3796 5.8023 -2.1177 O 0 0 0 0 0 0 -7.6777 5.5953 -1.0706 N 0 0 0 0 0 0 -6.7762 1.6208 1.9962 H 0 0 0 0 0 0 -7.6202 2.9157 0.0532 H 0 0 0 0 0 0 -3.7106 4.6042 -0.5617 H 0 0 0 0 0 0 -2.8372 3.3148 1.3853 H 0 0 0 0 0 0 -2.6447 -0.4042 3.6624 H 0 0 0 0 0 0 -2.3561 0.7153 5.0100 H 0 0 0 0 0 0 -2.6692 -0.9777 6.6255 H 0 0 0 0 0 0 -2.1130 -2.0389 5.3334 H 0 0 0 0 0 0 -4.5590 -2.4768 6.4873 H 0 0 0 0 0 0 -4.3812 -2.6208 4.7398 H 0 0 0 0 0 0 -5.5609 -0.2866 6.2722 H 0 0 0 0 0 0 -6.0939 -0.9882 4.7337 H 0 0 0 0 0 0 -8.2498 5.9561 -1.8308 H 0 0 0 0 0 0 -7.3210 6.3573 -0.4988 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC03862881 > 8.91204 > 0.000100459 > 1 > ZINC03862881-754 $$$$ ZINC03863020 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.1557 2.2948 -1.5305 C 0 0 0 0 0 0 3.6086 2.1580 -0.1026 C 0 0 0 0 0 0 2.3295 1.3235 -0.0430 C 0 0 0 0 0 0 1.0173 1.9176 -0.0425 C 0 0 0 0 0 0 -0.1404 1.2425 0.0336 N 0 0 0 0 0 0 0.0144 -0.1367 0.0753 N 0 3 0 0 0 0 -1.0287 -0.9485 0.1353 C 0 0 0 0 0 0 -0.5745 -2.2091 0.1545 N 0 0 0 0 0 0 0.7754 -2.0345 0.0863 N 0 0 0 0 0 0 1.1880 -0.7424 0.0607 C 0 0 0 0 0 0 2.3852 -0.0556 0.0143 C 0 0 0 0 0 0 3.5852 -0.7185 0.0349 O 0 0 0 0 0 0 1.7360 -3.1497 -0.0236 C 0 0 0 0 0 0 2.2564 -3.3252 -1.4572 C 0 0 0 0 0 0 2.0984 -2.4278 -2.2885 O 0 0 0 0 0 0 2.8766 -4.4760 -1.7510 N 0 0 0 0 0 0 3.3390 -4.7139 -3.0437 N 0 0 0 0 0 0 0.8773 3.4283 -0.1276 C 0 0 0 0 0 0 4.3906 1.3254 -1.9717 H 0 0 0 0 0 0 3.4411 2.7918 -2.1877 H 0 0 0 0 0 0 5.0713 2.8883 -1.5398 H 0 0 0 0 0 0 3.4435 3.1486 0.3209 H 0 0 0 0 0 0 4.3672 1.7107 0.5413 H 0 0 0 0 0 0 -2.0673 -0.6461 0.1569 H 0 0 0 0 0 0 4.3366 -0.2028 -0.2278 H 0 0 0 0 0 0 2.5612 -2.9850 0.6693 H 0 0 0 0 0 0 1.2276 -4.0620 0.2918 H 0 0 0 0 0 0 2.9888 -5.2117 -1.0661 H 0 0 0 0 0 0 2.8666 -4.0660 -3.6761 H 0 0 0 0 0 0 4.3373 -4.5168 -3.0939 H 0 0 0 0 0 0 1.2352 3.9001 0.7879 H 0 0 0 0 0 0 1.4432 3.8264 -0.9702 H 0 0 0 0 0 0 -0.1635 3.7257 -0.2659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M CHG 1 6 1 M END > ZINC03863020 > 76.4076 > 5.29315e-05 > 1 > ZINC03863020-755 $$$$ ZINC03863586 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 6.2569 3.4019 0.0992 C 0 0 0 0 0 0 5.6308 2.1295 0.0413 O 0 0 0 0 0 0 4.2533 2.0750 -0.0026 C 0 0 0 0 0 0 3.4222 3.2317 -0.0694 C 0 0 0 0 0 0 2.0150 3.1180 -0.1030 C 0 0 0 0 0 0 1.4613 1.8286 -0.0704 C 0 0 0 0 0 0 2.2518 0.6961 -0.0069 C 0 0 0 0 0 0 3.6575 0.7865 0.0239 C 0 0 0 0 0 0 4.4305 -0.3422 0.1067 O 0 0 0 0 0 0 4.9960 -0.7325 -1.1332 C 0 0 0 0 0 0 1.3606 -0.4775 0.0029 C 0 0 0 0 0 0 1.6787 -1.6643 0.0295 O 0 0 0 0 0 0 0.0835 -0.0060 -0.0464 O 0 0 0 0 0 0 0.0174 1.4222 -0.0939 C 0 0 2 0 0 0 -0.4509 1.7638 0.8296 H 0 0 0 0 0 0 -0.7561 1.9450 -1.3062 C 0 0 0 0 0 0 -1.8035 2.9496 -1.0661 C 0 0 0 0 0 0 -2.4946 3.3807 -2.1998 N 0 0 0 0 0 0 -3.2203 4.0674 -2.0625 H 0 0 0 0 0 0 -2.2647 2.9469 -3.4962 C 0 0 0 0 0 0 -2.9066 3.3756 -4.4455 O 0 0 0 0 0 0 -1.2616 2.0030 -3.6744 N 0 0 0 0 0 0 -0.5452 1.5352 -2.5898 C 0 0 0 0 0 0 0.3757 0.6303 -2.9594 O 0 0 0 0 0 0 -2.0985 3.4360 0.0239 O 0 0 0 0 0 0 7.3364 3.2672 0.1670 H 0 0 0 0 0 0 6.0543 3.9871 -0.7986 H 0 0 0 0 0 0 5.9397 3.9636 0.9788 H 0 0 0 0 0 0 3.8442 4.2243 -0.0920 H 0 0 0 0 0 0 1.3853 3.9952 -0.1478 H 0 0 0 0 0 0 4.2200 -0.9088 -1.8795 H 0 0 0 0 0 0 5.6858 0.0197 -1.5172 H 0 0 0 0 0 0 5.5518 -1.6608 -1.0029 H 0 0 0 0 0 0 0.1822 0.3200 -3.8283 H 0 0 0 0 0 0 -1.1076 1.7380 -4.6362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 23 2 0 0 0 17 18 1 0 0 0 17 25 2 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 20 22 1 0 0 0 20 21 2 0 0 0 22 35 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 34 1 0 0 0 M END > ZINC03863586 > 14_S_13_16_6_15 > 19.5575 > 0.000168392 > 1 > 14_S_13_16_6_15 > 14_S_13_16_6_15 > ZINC03863586-756 $$$$ ZINC03865798 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -0.0332 -0.0930 -0.2203 C 0 0 0 0 0 0 0.0082 1.3973 0.1268 C 0 0 0 0 0 0 1.7662 1.8141 0.2846 S 0 0 0 0 0 0 2.0433 3.0079 -0.5215 O 0 0 0 0 0 0 2.1396 1.7314 1.7016 O 0 0 0 0 0 0 2.4015 0.3365 -0.5616 C 0 0 0 0 0 0 1.1782 -0.4102 -1.1171 C 0 0 1 0 0 0 0.9471 -0.0029 -2.1031 H 0 0 0 0 0 0 1.4097 -1.8566 -1.1995 N 0 0 0 0 0 0 1.9602 -2.5071 -2.2547 C 0 0 0 0 0 0 2.5012 -1.7981 -3.6662 S 0 0 0 0 0 0 1.9998 -3.8331 -1.9845 N 0 0 0 0 0 0 2.4882 -4.8716 -2.8834 C 0 0 0 0 0 0 2.8005 -6.1312 -2.0636 C 0 0 0 0 0 0 1.7796 -6.3506 -1.1004 O 0 0 0 0 0 0 0.0385 -0.6645 0.7064 H 0 0 0 0 0 0 -0.9742 -0.3679 -0.6983 H 0 0 0 0 0 0 -0.3883 2.0126 -0.6802 H 0 0 0 0 0 0 -0.5024 1.6555 1.0532 H 0 0 0 0 0 0 2.9558 -0.2388 0.1770 H 0 0 0 0 0 0 3.0910 0.6480 -1.3465 H 0 0 0 0 0 0 1.1064 -2.4085 -0.4126 H 0 0 0 0 0 0 1.6312 -4.2110 -1.1216 H 0 0 0 0 0 0 1.7120 -5.0812 -3.6207 H 0 0 0 0 0 0 3.3784 -4.5544 -3.4290 H 0 0 0 0 0 0 2.8937 -6.9970 -2.7211 H 0 0 0 0 0 0 3.7545 -6.0157 -1.5465 H 0 0 0 0 0 0 1.9289 -7.1899 -0.6869 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 2 19 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 M END > ZINC03865798 > 7_S_9_6_1_8 > -58.5336 > 9.71669e-05 > 1 > 7_S_9_6_1_8 > 7_S_9_6_1_8 > ZINC03865798-757 $$$$ ZINC03866170 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 2.2772 1.2501 -1.2303 C 0 0 0 0 0 0 2.0899 -0.2470 -1.1479 C 0 0 0 0 0 0 0.9627 -0.7097 -0.5874 C 0 0 0 0 0 0 -0.0195 0.3289 -0.0696 C 0 0 0 0 0 0 0.9137 1.8941 -0.2008 S 0 0 0 0 0 0 1.4576 2.2248 1.1227 O 0 0 0 0 0 0 0.1400 2.8702 -0.9779 O 0 0 0 0 0 0 0.7751 -2.0894 -0.3876 N 0 0 0 0 0 0 -0.3119 -2.8572 -0.0980 C 0 0 0 0 0 0 -1.9096 -2.3624 -0.2047 S 0 0 0 0 0 0 0.0943 -4.1452 0.1368 N 0 0 0 0 0 0 1.3729 -4.4767 0.8003 C 0 0 0 0 0 0 1.3615 -4.1085 2.2951 C 0 0 0 0 0 0 0.7051 -5.1295 3.0137 O 0 0 0 0 0 0 -0.7871 -5.3111 -0.0525 C 0 0 0 0 0 0 -0.9601 -5.6600 -1.5402 C 0 0 0 0 0 0 0.2872 -6.0442 -2.0856 O 0 0 0 0 0 0 3.2193 1.5902 -0.8033 H 0 0 0 0 0 0 2.1614 1.6280 -2.2449 H 0 0 0 0 0 0 2.8697 -0.8914 -1.5279 H 0 0 0 0 0 0 -0.8974 0.4209 -0.7085 H 0 0 0 0 0 0 -0.3243 0.1838 0.9656 H 0 0 0 0 0 0 1.6026 -2.6466 -0.5341 H 0 0 0 0 0 0 1.6063 -5.5360 0.6800 H 0 0 0 0 0 0 2.2022 -3.9710 0.3072 H 0 0 0 0 0 0 2.3858 -4.0429 2.6647 H 0 0 0 0 0 0 0.8921 -3.1418 2.4844 H 0 0 0 0 0 0 0.6669 -4.8935 3.9291 H 0 0 0 0 0 0 -0.3949 -6.1790 0.4791 H 0 0 0 0 0 0 -1.7602 -5.1306 0.4055 H 0 0 0 0 0 0 -1.6609 -6.4900 -1.6408 H 0 0 0 0 0 0 -1.3748 -4.8255 -2.1072 H 0 0 0 0 0 0 0.1471 -6.3671 -2.9637 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 M END > ZINC03866170 > -8.1441 > 0.000130858 > 1 > ZINC03866170-758 $$$$ ZINC03867607 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -0.6800 2.0064 -0.0512 C 0 0 0 0 0 0 -0.8124 1.5610 1.2860 O 0 0 0 0 0 0 -1.8344 0.6854 1.5974 C 0 0 0 0 0 0 -2.6226 0.0393 0.6156 C 0 0 0 0 0 0 -3.6504 -0.8504 0.9820 C 0 0 0 0 0 0 -3.8877 -1.1090 2.3466 C 0 0 0 0 0 0 -3.1189 -0.4800 3.3445 C 0 0 0 0 0 0 -2.0843 0.4151 2.9640 C 0 0 0 0 0 0 -3.4190 -0.8067 4.7491 N 0 3 0 0 0 0 -4.0555 0.0069 5.4155 O 0 0 0 0 0 0 -3.1697 -1.9525 5.1239 O 0 5 0 0 0 0 -4.4080 -1.5315 -0.0820 C 0 0 0 0 0 0 -5.6870 -1.6896 -0.1415 N 0 0 0 0 0 0 -6.4938 -1.0862 0.7808 N 0 0 0 0 0 0 -7.8390 -1.2283 0.8371 C 0 0 0 0 0 0 -8.8172 -0.4709 1.9261 S 0 0 0 0 0 0 -8.3151 -2.0655 -0.0977 N 0 0 0 0 0 0 -0.3832 1.1916 -0.7120 H 0 0 0 0 0 0 0.0977 2.7682 -0.0960 H 0 0 0 0 0 0 -1.6049 2.4556 -0.4151 H 0 0 0 0 0 0 -2.4431 0.2140 -0.4325 H 0 0 0 0 0 0 -4.6480 -1.8118 2.6533 H 0 0 0 0 0 0 -3.8177 -1.9352 -0.9051 H 0 0 0 0 0 0 -6.0389 -0.4737 1.4505 H 0 0 0 0 0 0 -7.6437 -2.4872 -0.7215 H 0 0 0 0 0 0 -9.3046 -2.2441 -0.1365 H 0 0 0 0 0 0 -1.2983 1.0161 3.9079 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 M CHG 3 9 1 11 -1 27 -1 M END > ZINC03867607 > 8.44832 > 0.000128818 > 1 > ZINC03867607-759 $$$$ ZINC03869011 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 5.7287 6.3488 1.7659 C 0 0 0 0 0 0 5.3496 5.5073 0.6401 N 0 0 0 0 0 0 4.1427 4.9485 0.4828 C 0 0 0 0 0 0 3.2371 5.1067 1.3050 O 0 0 0 0 0 0 4.0073 4.1437 -0.7728 C 0 0 0 0 0 0 2.8380 3.8370 -1.4269 C 0 0 0 0 0 0 3.2218 2.8534 -2.7876 S 0 0 0 0 0 0 4.8683 2.8871 -2.4784 N 0 0 0 0 0 0 5.1359 3.5845 -1.4112 N 0 0 0 0 0 0 1.1642 4.2792 -1.1003 S 0 0 0 0 0 0 0.7676 3.0701 0.1124 C 0 0 0 0 0 0 0.2376 1.7952 0.0214 C 0 0 0 0 0 0 0.1140 1.2500 1.3120 N 0 0 0 0 0 0 0.5835 2.1983 2.1146 C 0 0 0 0 0 0 0.9854 3.2876 1.4592 N 0 0 0 0 0 0 1.4274 4.1122 1.8512 H 0 0 0 0 0 0 -0.1532 1.0365 -1.2043 C 0 0 0 0 0 0 0.0456 1.3957 -2.3595 O 0 0 0 0 0 0 -0.7491 -0.1110 -0.9147 N 0 0 0 0 0 0 6.7598 6.6858 1.6584 H 0 0 0 0 0 0 5.0853 7.2282 1.8249 H 0 0 0 0 0 0 5.6438 5.7995 2.7048 H 0 0 0 0 0 0 6.0345 5.3047 -0.0756 H 0 0 0 0 0 0 0.6473 2.0926 3.1883 H 0 0 0 0 0 0 -0.8354 -0.3046 0.0745 H 0 0 0 0 0 0 -1.0632 -0.7261 -1.6429 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 25 1 0 0 0 19 26 1 0 0 0 M END > ZINC03869011 > -4.76767 > 0.000125713 > 1 > ZINC03869011-760 $$$$ ZINC03869011 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 5.5348 6.4171 1.8492 C 0 0 0 0 0 0 5.2770 5.5598 0.7002 N 0 0 0 0 0 0 4.1848 4.8037 0.5447 C 0 0 0 0 0 0 3.2800 4.7536 1.3870 O 0 0 0 0 0 0 4.1463 4.0326 -0.7353 C 0 0 0 0 0 0 3.0179 3.6800 -1.4376 C 0 0 0 0 0 0 3.5029 2.7444 -2.8009 S 0 0 0 0 0 0 5.1293 2.8330 -2.4097 N 0 0 0 0 0 0 5.3211 3.5245 -1.3226 N 0 0 0 0 0 0 1.3116 4.0476 -1.1678 S 0 0 0 0 0 0 0.9146 2.8837 0.0956 C 0 0 0 0 0 0 0.2653 1.6860 -0.0635 C 0 0 0 0 0 0 0.6926 1.9456 2.0939 C 0 0 0 0 0 0 1.1623 3.0169 1.4319 N 0 0 0 0 0 0 1.7040 3.7942 1.8217 H 0 0 0 0 0 0 -0.1626 1.0165 -1.3371 C 0 0 0 0 0 0 0.5075 1.0914 -2.3549 O 0 0 0 0 0 0 -1.3095 0.3417 -1.3100 N 0 0 0 0 0 0 6.4862 6.9362 1.7280 H 0 0 0 0 0 0 4.7506 7.1680 1.9588 H 0 0 0 0 0 0 5.5821 5.8323 2.7691 H 0 0 0 0 0 0 5.9737 5.5166 -0.0331 H 0 0 0 0 0 0 0.7738 1.7712 3.1563 H 0 0 0 0 0 0 -1.9533 0.3641 -0.5375 H 0 0 0 0 0 0 -1.5863 -0.0893 -2.1831 H 0 0 0 0 0 0 0.1413 1.1249 1.1793 N 0 3 0 0 0 0 -0.2427 0.2033 1.3561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 11 14 1 0 0 0 11 12 2 0 0 0 12 16 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 26 2 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 24 1 0 0 0 18 25 1 0 0 0 26 27 1 0 0 0 M CHG 1 26 1 M END > ZINC03869011 > 21.9369 > 0.000108424 > 1 > ZINC03869011-761 $$$$ ZINC03869014 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.4158 0.9241 2.1664 C 0 0 0 0 0 0 -0.8449 1.3833 0.9999 C 0 0 0 0 0 0 -0.5534 2.7439 1.1217 N 0 0 0 0 0 0 -0.9516 3.0604 2.3469 C 0 0 0 0 0 0 -1.4699 2.0235 3.0093 N 0 0 0 0 0 0 -1.8308 2.0480 3.9519 H 0 0 0 0 0 0 -0.5412 0.6336 -0.2612 C 0 0 0 0 0 0 -1.5505 0.9530 -1.3778 C 0 0 0 0 0 0 -1.2362 0.2198 -2.5925 N 0 0 0 0 0 0 -0.4698 0.7871 -3.4363 C 0 0 0 0 0 0 -0.0381 0.1505 -4.7496 C 0 0 1 0 0 0 1.4961 -0.0417 -4.7554 C 0 0 0 0 0 0 2.0309 -0.7829 -3.9320 O 0 0 0 0 0 0 2.2565 0.5878 -5.6631 N 0 0 0 0 0 0 1.8165 1.3932 -6.6402 C 0 0 0 0 0 0 2.5936 1.9248 -7.4223 O 0 0 0 0 0 0 0.4940 1.5920 -6.7319 N 0 0 0 0 0 0 -0.4421 1.0628 -5.9307 C 0 0 0 0 0 0 -1.6284 1.3025 -6.1506 O 0 0 0 0 0 0 -1.7716 -0.0570 2.4486 H 0 0 0 0 0 0 -0.8646 4.0545 2.7622 H 0 0 0 0 0 0 -0.5424 -0.4393 -0.0664 H 0 0 0 0 0 0 0.4693 0.8764 -0.5909 H 0 0 0 0 0 0 -2.5532 0.6807 -1.0458 H 0 0 0 0 0 0 -1.5836 2.0333 -1.5445 H 0 0 0 0 0 0 -0.5216 -0.8199 -4.8647 H 0 0 0 0 0 0 -0.0570 1.7868 -3.2673 H 0 0 0 0 0 0 3.2515 0.4311 -5.6134 H 0 0 0 0 0 0 0.1721 2.1855 -7.4810 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 27 1 0 0 0 10 11 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 M END > ZINC03869014 > -39.5802 > 0.000113115 > 1 > 11_ANR_10_12_18_26 > 11_ANR_10_12_18_26 > ZINC03869014-762 $$$$ ZINC03869014 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.9982 0.9151 2.0301 C 0 0 0 0 0 0 0.1136 1.2498 1.2836 C 0 0 0 0 0 0 0.4753 1.8280 3.4208 C 0 0 0 0 0 0 -0.7415 1.2830 3.3287 N 0 0 0 0 0 0 -1.3756 1.1611 4.1177 H 0 0 0 0 0 0 0.4571 1.1012 -0.1799 C 0 0 0 0 0 0 -0.6767 0.4996 -1.0467 C 0 0 0 0 0 0 -0.9300 0.7716 -3.5099 C 0 0 0 0 0 0 -0.5172 0.4529 -4.9411 C 0 0 1 0 0 0 1.0146 0.3658 -5.1467 C 0 0 0 0 0 0 1.6897 -0.1869 -4.2718 O 0 0 0 0 0 0 1.5739 0.8775 -6.2495 N 0 0 0 0 0 0 0.9439 1.6195 -7.1775 C 0 0 0 0 0 0 1.5357 2.0363 -8.1588 O 0 0 0 0 0 0 -0.3458 1.9263 -6.9542 N 0 0 0 0 0 0 -1.0836 1.5118 -5.9165 C 0 0 0 0 0 0 -2.2130 1.9538 -5.7176 O 0 0 0 0 0 0 -1.9427 0.4490 1.7641 H 0 0 0 0 0 0 0.9456 2.2069 4.3184 H 0 0 0 0 0 0 1.3486 0.4759 -0.2566 H 0 0 0 0 0 0 0.7330 2.0828 -0.5697 H 0 0 0 0 0 0 -0.9540 -0.4881 -0.6729 H 0 0 0 0 0 0 -1.5686 1.1284 -1.0097 H 0 0 0 0 0 0 -0.9580 -0.5045 -5.2226 H 0 0 0 0 0 0 -1.8196 1.3833 -3.3646 H 0 0 0 0 0 0 2.5606 0.7222 -6.4098 H 0 0 0 0 0 0 -0.7784 2.5457 -7.6276 H 0 0 0 0 0 0 0.9956 1.8087 2.1861 N 0 3 0 0 0 0 1.9254 2.1634 1.9714 H 0 0 0 0 0 0 -0.2961 0.3109 -2.4694 N 0 3 0 0 0 0 0.5546 -0.2363 -2.6677 H 0 0 0 0 0 0 1 4 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 6 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 3 28 2 0 0 0 4 5 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 6 21 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 7 30 1 0 0 0 8 25 1 0 0 0 8 9 1 0 0 0 8 30 2 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 M CHG 2 28 1 30 1 M END > ZINC03869014 > 68.4713 > 0.000142262 > 1 > 9_ANR_8_10_16_24 > 9_ANR_8_10_16_24 > ZINC03869014-763 $$$$ ZINC03869014 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.5402 0.4167 2.3435 C 0 0 0 0 0 0 0.2093 1.0452 1.1638 C 0 0 0 0 0 0 -0.4910 2.2203 1.4301 N 0 0 0 0 0 0 -0.5555 2.2755 2.7565 C 0 0 0 0 0 0 0.0347 1.2324 3.3452 N 0 0 0 0 0 0 0.1071 1.0872 4.3441 H 0 0 0 0 0 0 0.5047 0.6573 -0.2475 C 0 0 0 0 0 0 -0.7945 0.3874 -1.0196 C 0 0 0 0 0 0 -0.9175 1.0098 -3.4019 C 0 0 0 0 0 0 -0.7050 0.7314 -4.8803 C 0 0 1 0 0 0 0.6479 0.0469 -5.1884 C 0 0 0 0 0 0 1.0044 -0.8933 -4.4732 O 0 0 0 0 0 0 1.3999 0.4666 -6.2131 N 0 0 0 0 0 0 1.1530 1.5409 -6.9816 C 0 0 0 0 0 0 1.8925 1.8400 -7.9055 O 0 0 0 0 0 0 0.0839 2.2928 -6.6706 N 0 0 0 0 0 0 -0.7929 2.0467 -5.6887 C 0 0 0 0 0 0 -1.6812 2.8514 -5.4179 O 0 0 0 0 0 0 1.0825 -0.4960 2.5546 H 0 0 0 0 0 0 -1.0338 3.0790 3.2999 H 0 0 0 0 0 0 1.1484 -0.2229 -0.2693 H 0 0 0 0 0 0 1.0670 1.4601 -0.7262 H 0 0 0 0 0 0 -1.3023 -0.4975 -0.6323 H 0 0 0 0 0 0 -1.4803 1.2294 -0.9013 H 0 0 0 0 0 0 -1.5103 0.0841 -5.2302 H 0 0 0 0 0 0 -1.4095 1.9384 -3.1148 H 0 0 0 0 0 0 2.2407 -0.0503 -6.4318 H 0 0 0 0 0 0 -0.0515 3.1282 -7.2240 H 0 0 0 0 0 0 -0.5729 0.1771 -2.4653 N 0 3 0 0 0 0 -0.0482 -0.6622 -2.7387 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 7 22 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 8 29 1 0 0 0 9 26 1 0 0 0 9 10 1 0 0 0 9 29 2 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC03869014 > -41.211 > 7.91036e-05 > 1 > 10_ANR_9_11_17_25 > 10_ANR_9_11_17_25 > ZINC03869014-764 $$$$ ZINC03869015 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.4096 0.9649 2.1498 C 0 0 0 0 0 0 -0.8318 1.3955 0.9757 C 0 0 0 0 0 0 -0.5124 2.7514 1.0772 N 0 0 0 0 0 0 -0.9013 3.0937 2.2985 C 0 0 0 0 0 0 -1.4394 2.0772 2.9767 N 0 0 0 0 0 0 -1.7975 2.1227 3.9197 H 0 0 0 0 0 0 -0.5459 0.6220 -0.2750 C 0 0 0 0 0 0 -1.5514 0.9450 -1.3939 C 0 0 0 0 0 0 -1.2506 0.1927 -2.6007 N 0 0 0 0 0 0 -0.4801 0.7387 -3.4537 C 0 0 0 0 0 0 -0.0631 0.0793 -4.7593 C 0 0 1 0 0 0 1.4689 -0.1228 -4.7643 C 0 0 0 0 0 0 1.9899 -0.9218 -3.9878 O 0 0 0 0 0 0 2.2415 0.5714 -5.6156 N 0 0 0 0 0 0 1.8216 1.4335 -6.5740 C 0 0 0 0 0 0 2.8818 2.2409 -7.5522 S 0 0 0 0 0 0 0.4792 1.5819 -6.6918 N 0 0 0 0 0 0 -0.4642 0.9859 -5.9447 C 0 0 0 0 0 0 -1.6512 1.1665 -6.2110 O 0 0 0 0 0 0 -1.7847 -0.0046 2.4470 H 0 0 0 0 0 0 -0.7931 4.0916 2.6992 H 0 0 0 0 0 0 -0.5672 -0.4478 -0.0649 H 0 0 0 0 0 0 0.4682 0.8408 -0.6104 H 0 0 0 0 0 0 -2.5580 0.6933 -1.0574 H 0 0 0 0 0 0 -1.5668 2.0237 -1.5729 H 0 0 0 0 0 0 -0.5560 -0.8877 -4.8611 H 0 0 0 0 0 0 -0.0532 1.7349 -3.2984 H 0 0 0 0 0 0 3.2377 0.4199 -5.5452 H 0 0 0 0 0 0 0.1520 2.1889 -7.4299 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 27 1 0 0 0 10 11 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 M END > ZINC03869015 > -20.0762 > 0.000128064 > 1 > 11_ANR_10_12_18_26 > 11_ANR_10_12_18_26 > ZINC03869015-765 $$$$ ZINC03869015 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.9900 0.9211 2.0222 C 0 0 0 0 0 0 0.1166 1.2719 1.2759 C 0 0 0 0 0 0 0.4474 1.9044 3.4024 C 0 0 0 0 0 0 -0.7526 1.3228 3.3144 N 0 0 0 0 0 0 -1.3889 1.1997 4.1012 H 0 0 0 0 0 0 0.4712 1.1045 -0.1827 C 0 0 0 0 0 0 -0.6358 0.4386 -1.0355 C 0 0 0 0 0 0 -0.8878 0.7301 -3.4927 C 0 0 0 0 0 0 -0.5324 0.4135 -4.9506 C 0 0 1 0 0 0 0.9936 0.2835 -5.1989 C 0 0 0 0 0 0 1.6725 -0.3350 -4.3720 O 0 0 0 0 0 0 1.5515 0.8389 -6.2844 N 0 0 0 0 0 0 0.9344 1.6483 -7.1827 C 0 0 0 0 0 0 1.7346 2.2660 -8.4811 S 0 0 0 0 0 0 -0.3642 1.9499 -6.9269 N 0 0 0 0 0 0 -1.1036 1.4963 -5.9034 C 0 0 0 0 0 0 -2.2374 1.9272 -5.7019 O 0 0 0 0 0 0 -1.9190 0.4238 1.7580 H 0 0 0 0 0 0 0.9004 2.3157 4.2944 H 0 0 0 0 0 0 1.3873 0.5146 -0.2452 H 0 0 0 0 0 0 0.7059 2.0875 -0.5950 H 0 0 0 0 0 0 -0.8717 -0.5533 -0.6448 H 0 0 0 0 0 0 -1.5533 1.0299 -1.0040 H 0 0 0 0 0 0 -1.0061 -0.5299 -5.2254 H 0 0 0 0 0 0 -1.7520 1.3723 -3.3259 H 0 0 0 0 0 0 2.5354 0.6651 -6.4523 H 0 0 0 0 0 0 -0.8053 2.6007 -7.5665 H 0 0 0 0 0 0 0.9762 1.8748 2.1714 N 0 3 0 0 0 0 1.8957 2.2531 1.9535 H 0 0 0 0 0 0 -0.2539 0.2449 -2.4596 N 0 3 0 0 0 0 0.5699 -0.3475 -2.6411 H 0 0 0 0 0 0 1 4 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 6 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 3 28 2 0 0 0 4 5 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 6 21 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 7 30 1 0 0 0 8 25 1 0 0 0 8 9 1 0 0 0 8 30 2 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 M CHG 2 28 1 30 1 M END > ZINC03869015 > 125.075 > 0.00010838 > 1 > 9_ANR_8_10_16_24 > 9_ANR_8_10_16_24 > ZINC03869015-766 $$$$ ZINC03869015 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.5598 0.4456 2.3323 C 0 0 0 0 0 0 0.2180 1.0741 1.1554 C 0 0 0 0 0 0 -0.4805 2.2487 1.4292 N 0 0 0 0 0 0 -0.5338 2.3030 2.7559 C 0 0 0 0 0 0 0.0624 1.2602 3.3389 N 0 0 0 0 0 0 0.1431 1.1144 4.3369 H 0 0 0 0 0 0 0.5021 0.6842 -0.2582 C 0 0 0 0 0 0 -0.7997 0.3916 -1.0171 C 0 0 0 0 0 0 -0.9216 0.9659 -3.4121 C 0 0 0 0 0 0 -0.7341 0.6828 -4.9001 C 0 0 1 0 0 0 0.6169 -0.0087 -5.2189 C 0 0 0 0 0 0 0.9540 -0.9840 -4.5418 O 0 0 0 0 0 0 1.3985 0.4484 -6.2083 N 0 0 0 0 0 0 1.1811 1.5541 -6.9642 C 0 0 0 0 0 0 2.2188 2.0034 -8.1621 S 0 0 0 0 0 0 0.0748 2.2791 -6.6617 N 0 0 0 0 0 0 -0.8355 1.9966 -5.7172 C 0 0 0 0 0 0 -1.7612 2.7724 -5.4884 O 0 0 0 0 0 0 1.1043 -0.4669 2.5378 H 0 0 0 0 0 0 -1.0084 3.1058 3.3035 H 0 0 0 0 0 0 1.1582 -0.1864 -0.2832 H 0 0 0 0 0 0 1.0461 1.4924 -0.7486 H 0 0 0 0 0 0 -1.3035 -0.4843 -0.6051 H 0 0 0 0 0 0 -1.4868 1.2348 -0.9163 H 0 0 0 0 0 0 -1.5436 0.0331 -5.2350 H 0 0 0 0 0 0 -1.3976 1.9049 -3.1308 H 0 0 0 0 0 0 2.2462 -0.0674 -6.4094 H 0 0 0 0 0 0 -0.0660 3.1266 -7.1978 H 0 0 0 0 0 0 -0.5822 0.1431 -2.4605 N 0 3 0 0 0 0 -0.0892 -0.7263 -2.6969 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 7 22 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 8 29 1 0 0 0 9 26 1 0 0 0 9 10 1 0 0 0 9 29 2 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC03869015 > 16.5969 > 0.000120671 > 1 > 10_ANR_9_11_17_25 > 10_ANR_9_11_17_25 > ZINC03869015-767 $$$$ ZINC03869137 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 6.8390 7.1485 1.3279 C 0 0 0 0 0 0 5.3817 6.6879 1.4161 C 0 0 0 0 0 0 5.0941 5.8449 0.3145 O 0 0 0 0 0 0 3.8610 5.3125 0.1755 C 0 0 0 0 0 0 2.9611 5.5314 0.9937 O 0 0 0 0 0 0 3.7412 4.4722 -1.0193 C 0 0 0 0 0 0 2.5643 4.0309 -1.5785 C 0 0 0 0 0 0 2.9459 3.0460 -2.9393 S 0 0 0 0 0 0 4.5974 3.2397 -2.7481 N 0 0 0 0 0 0 4.8692 3.9962 -1.7232 N 0 0 0 0 0 0 0.8778 4.3168 -1.1469 S 0 0 0 0 0 0 0.6816 3.1255 0.1317 C 0 0 0 0 0 0 0.3431 1.7834 0.1140 C 0 0 0 0 0 0 0.3220 1.2925 1.4317 N 0 0 0 0 0 0 0.6491 2.3404 2.1781 C 0 0 0 0 0 0 0.8744 3.4432 1.4630 N 0 0 0 0 0 0 1.1612 4.3482 1.8134 H 0 0 0 0 0 0 0.0431 0.9137 -1.0631 C 0 0 0 0 0 0 0.1323 1.2486 -2.2388 O 0 0 0 0 0 0 -0.3350 -0.3043 -0.7038 N 0 0 0 0 0 0 7.0201 7.7015 0.4058 H 0 0 0 0 0 0 7.0920 7.8003 2.1641 H 0 0 0 0 0 0 7.5208 6.2979 1.3481 H 0 0 0 0 0 0 4.7133 7.5502 1.4079 H 0 0 0 0 0 0 5.2134 6.1491 2.3498 H 0 0 0 0 0 0 0.7321 2.3015 3.2550 H 0 0 0 0 0 0 -0.3551 -0.4646 0.2948 H 0 0 0 0 0 0 -0.5661 -0.9958 -1.3938 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 M END > ZINC03869137 > 0.559306 > 5.91449e-05 > 1 > ZINC03869137-768 $$$$ ZINC03869137 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 6.7662 7.2110 1.2410 C 0 0 0 0 0 0 5.3915 6.5724 1.4546 C 0 0 0 0 0 0 5.0712 5.7734 0.3284 O 0 0 0 0 0 0 3.9012 5.1121 0.2755 C 0 0 0 0 0 0 3.0726 5.1404 1.1959 O 0 0 0 0 0 0 3.7326 4.3559 -0.9657 C 0 0 0 0 0 0 2.5275 3.9991 -1.5241 C 0 0 0 0 0 0 2.8385 3.0772 -2.9459 S 0 0 0 0 0 0 4.4986 3.1526 -2.7513 N 0 0 0 0 0 0 4.8233 3.8431 -1.6953 N 0 0 0 0 0 0 0.8652 4.3390 -1.0385 S 0 0 0 0 0 0 0.6372 3.1304 0.2249 C 0 0 0 0 0 0 0.1985 1.8376 0.0686 C 0 0 0 0 0 0 0.5790 2.1751 2.2261 C 0 0 0 0 0 0 0.8802 3.3023 1.5587 N 0 0 0 0 0 0 1.2642 4.1595 1.9550 H 0 0 0 0 0 0 -0.2107 1.1284 -1.1939 C 0 0 0 0 0 0 -0.6092 1.7328 -2.1754 O 0 0 0 0 0 0 -0.0823 -0.1970 -1.2189 N 0 0 0 0 0 0 6.7734 7.8416 0.3514 H 0 0 0 0 0 0 7.0429 7.8338 2.0919 H 0 0 0 0 0 0 7.5391 6.4516 1.1186 H 0 0 0 0 0 0 4.6349 7.3471 1.5882 H 0 0 0 0 0 0 5.3988 5.9588 2.3565 H 0 0 0 0 0 0 0.6574 2.0285 3.2931 H 0 0 0 0 0 0 0.3607 -0.7426 -0.5011 H 0 0 0 0 0 0 -0.3562 -0.6412 -2.0867 H 0 0 0 0 0 0 0.1568 1.2758 1.3174 N 0 3 0 0 0 0 -0.1973 0.3477 1.5186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 12 15 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 28 2 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 28 29 1 0 0 0 M CHG 1 28 1 M END > ZINC03869137 > 32.5167 > 8.87241e-05 > 1 > ZINC03869137-769 $$$$ ZINC03871039 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.5267 1.1586 -4.5898 C 0 0 0 0 0 0 -0.1733 0.9009 -3.4747 C 0 0 0 0 0 0 0.0651 1.6153 -2.3147 N 0 0 0 0 0 0 1.0176 2.6848 -2.3084 C 0 0 0 0 0 0 1.1854 3.3680 -1.3017 O 0 0 0 0 0 0 1.7555 2.9172 -3.4785 N 0 0 0 0 0 0 1.5359 2.2239 -4.5267 C 0 0 0 0 0 0 2.4838 2.5544 -5.9836 S 0 0 0 0 0 0 -0.7969 1.3146 -1.1024 C 0 0 1 0 0 0 -1.4629 0.5039 -1.4001 H 0 0 0 0 0 0 -0.0157 0.9551 0.1693 C 0 0 0 0 0 0 -0.8978 1.5806 1.2313 C 0 0 2 0 0 0 -1.7418 0.9219 1.4428 H 0 0 0 0 0 0 -1.3884 2.8563 0.5307 C 0 0 1 0 0 0 -0.6064 3.6167 0.5590 H 0 0 0 0 0 0 -1.5922 2.4247 -0.8171 O 0 0 0 0 0 0 -2.7042 3.4053 1.1082 C 0 0 0 0 0 0 -2.9485 4.7237 0.6514 O 0 0 0 0 0 0 -0.1717 1.8324 2.4199 O 0 0 0 0 0 0 0.3871 0.6382 -5.5259 H 0 0 0 0 0 0 -0.9301 0.1314 -3.4982 H 0 0 0 0 0 0 3.2026 3.5473 -5.4523 H 0 0 0 0 0 0 0.0922 -0.1251 0.2666 H 0 0 0 0 0 0 0.9763 1.4039 0.1689 H 0 0 0 0 0 0 -3.5407 2.7541 0.8534 H 0 0 0 0 0 0 -2.6366 3.4365 2.1966 H 0 0 0 0 0 0 -3.7679 5.0270 1.0093 H 0 0 0 0 0 0 0.2187 1.0268 2.7224 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 M END > ZINC03871039 > 9_R_16_3_11_10 > 12_R_19_14_11_13 > 14_S_16_12_17_15 > 21.5837 > 0.000116537 > 1 > 9_R_16_3_11_10 > 12_R_19_14_11_13 > 14_S_16_12_17_15 > 9_R_16_3_11_10 > 12_R_19_14_11_13 > 14_S_16_12_17_15 > ZINC03871039-770 $$$$ ZINC03871094 3D Structure written by MMmdl. 23 23 0 0 1 0 999 V2000 -5.6786 4.2034 4.6861 C 0 0 0 0 0 0 -4.7570 3.7367 3.5649 C 0 0 0 0 0 0 -5.1203 3.8416 2.3977 O 0 0 0 0 0 0 -3.5699 3.2286 3.9284 N 0 0 0 0 0 0 -2.5513 2.7275 3.0722 C 0 0 0 0 0 0 -1.4156 2.3029 3.6522 N 0 3 0 0 0 0 -0.5295 1.8467 2.7511 N 0 0 0 0 0 0 -1.0281 1.9456 1.4970 C 0 0 0 0 0 0 -2.6490 2.6096 1.3287 S 0 0 0 0 0 0 -0.1368 1.4020 0.0421 S 0 0 0 0 0 0 -0.1415 -0.0654 0.0524 O 0 0 0 0 0 0 1.1078 2.1791 0.0217 O 0 0 0 0 0 0 -1.0317 1.9033 -1.3163 N 0 0 0 0 0 0 -1.0549 2.2802 5.0776 C 0 0 0 0 0 0 -5.9298 3.3801 5.3558 H 0 0 0 0 0 0 -5.2163 5.0023 5.2669 H 0 0 0 0 0 0 -6.6114 4.5910 4.2727 H 0 0 0 0 0 0 -3.3723 3.2000 4.9160 H 0 0 0 0 0 0 -0.6559 2.7949 -1.6377 H 0 0 0 0 0 0 -0.9023 1.2026 -2.0470 H 0 0 0 0 0 0 -1.7482 1.6407 5.6260 H 0 0 0 0 0 0 -0.0459 1.8787 5.1997 H 0 0 0 0 0 0 -1.0732 3.2933 5.4820 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 19 1 0 0 0 13 20 1 0 0 0 14 21 1 0 0 0 14 22 1 0 0 0 14 23 1 0 0 0 M CHG 1 6 1 M END > ZINC03871094 > -15.8682 > 6.79732e-05 > 1 > ZINC03871094-771 $$$$ ZINC03871205 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 3.8783 1.4551 0.7936 C 0 0 0 0 0 0 4.5979 1.7367 -0.2986 N 0 0 0 0 0 0 3.7624 2.0349 -1.3374 C 0 0 0 0 0 0 2.3382 2.0326 -1.3363 C 0 0 0 0 0 0 1.7386 1.7006 -0.0940 C 0 0 0 0 0 0 2.5544 1.4208 0.9468 N 0 0 0 0 0 0 1.8529 2.3667 -2.5957 N 0 0 0 0 0 0 2.9808 2.5517 -3.2741 C 0 0 0 0 0 0 4.1457 2.3797 -2.6197 N 0 0 0 0 0 0 5.5472 2.5971 -3.1011 C 0 0 1 0 0 0 5.9005 3.4382 -2.5024 H 0 0 0 0 0 0 6.4401 1.3335 -2.9708 C 0 0 2 0 0 0 7.2745 1.5466 -2.3004 H 0 0 0 0 0 0 6.9016 1.0867 -4.4027 C 0 0 1 0 0 0 6.9608 0.0216 -4.6339 H 0 0 0 0 0 0 5.8067 1.7783 -5.2319 C 0 0 1 0 0 0 4.9292 1.1281 -5.2589 H 0 0 0 0 0 0 5.5020 2.9313 -4.4591 O 0 0 0 0 0 0 6.2034 2.2019 -6.6531 C 0 0 0 0 0 0 5.0494 2.6284 -7.3452 O 0 0 0 0 0 0 8.1859 1.6548 -4.6198 O 0 0 0 0 0 0 5.7635 0.1830 -2.5032 O 0 0 0 0 0 0 4.4476 1.2128 1.6788 H 0 0 0 0 0 0 2.9549 2.8489 -4.3116 H 0 0 0 0 0 0 6.9423 3.0041 -6.6298 H 0 0 0 0 0 0 6.6415 1.3627 -7.1938 H 0 0 0 0 0 0 4.6204 3.2718 -6.7967 H 0 0 0 0 0 0 8.5394 1.2941 -5.4172 H 0 0 0 0 0 0 5.3957 0.4125 -1.6516 H 0 0 0 0 0 0 0.0209 1.6421 0.1465 S 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 26 1 0 0 0 20 27 1 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 M CHG 1 30 -1 M END > ZINC03871205 > 10_R_18_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > 8.35876 > 0.000146531 > 1 > 10_R_18_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > 10_R_18_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_18_14_19_17 > ZINC03871205-772 $$$$ ZINC03871875 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.1336 1.3931 -0.0894 C 0 0 0 0 0 0 -0.6307 1.2252 1.1362 N 0 0 0 0 0 0 0.0354 1.0349 2.4243 C 0 0 0 0 0 0 -1.1003 0.8209 3.4533 C 0 0 1 0 0 0 -1.2640 1.7292 4.0349 H 0 0 0 0 0 0 -2.2793 0.6259 2.5457 C 0 0 0 0 0 0 -1.9308 0.9009 1.2298 C 0 0 0 0 0 0 -2.8806 0.7991 0.1977 C 0 0 0 0 0 0 -4.1979 0.4077 0.5277 C 0 0 0 0 0 0 -4.5568 0.1167 1.8729 C 0 0 0 0 0 0 -3.5794 0.2282 2.8987 C 0 0 0 0 0 0 -5.8946 -0.2762 2.1351 N 0 0 0 0 0 0 -6.1976 -0.5808 3.3053 N 0 0 0 0 0 0 -7.6257 -0.9822 3.4898 C 0 0 0 0 0 0 -8.4431 -0.9941 2.5709 O 0 0 0 0 0 0 -7.9248 -1.3232 4.7388 N 0 0 0 0 0 0 -5.1254 0.3080 -0.4713 O 0 0 0 0 0 0 -0.8560 -0.2701 4.3174 O 0 0 0 0 0 0 0.1304 0.4697 -0.6700 H 0 0 0 0 0 0 1.1694 1.6580 0.1256 H 0 0 0 0 0 0 -0.2982 2.1849 -0.7028 H 0 0 0 0 0 0 0.6685 0.1492 2.3513 H 0 0 0 0 0 0 0.6658 1.8861 2.6842 H 0 0 0 0 0 0 -2.6132 1.0093 -0.8265 H 0 0 0 0 0 0 -3.8002 0.0138 3.9333 H 0 0 0 0 0 0 -7.2067 -1.2980 5.4458 H 0 0 0 0 0 0 -8.8656 -1.6105 4.9580 H 0 0 0 0 0 0 -5.9658 0.0254 -0.1408 H 0 0 0 0 0 0 -0.0633 -0.0969 4.7999 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 18 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC03871875 > 4_R_18_3_6_5 > 7.2937 > 8.94696e-05 > 1 > 4_R_18_3_6_5 > 4_R_18_3_6_5 > ZINC03871875-773 $$$$ ZINC03872861 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 4.1510 0.6505 -0.8657 C 0 0 0 0 0 0 5.6204 0.6978 -1.3517 C 0 0 0 0 0 0 6.1924 2.0169 -1.6633 N 0 0 0 0 0 0 6.1323 3.1791 -0.9915 C 0 0 0 0 0 0 6.9131 4.0984 -1.2150 O 0 0 0 0 0 0 5.0041 3.3077 -0.0086 C 0 0 0 0 0 0 5.1185 3.5156 1.2418 N 0 0 0 0 0 0 3.8524 3.4686 1.7874 C 0 0 0 0 0 0 2.9213 3.2395 0.8642 C 0 0 0 0 0 0 3.5638 3.1447 -0.4942 C 0 0 2 0 0 0 1.8588 3.1597 1.0430 H 0 0 0 0 0 0 3.2826 1.8501 -1.3134 C 0 0 2 0 0 0 3.5640 2.0554 -2.3478 H 0 0 0 0 0 0 1.7941 1.5087 -1.3504 C 0 0 0 0 0 0 1.1859 0.7321 -0.5685 N 0 0 0 0 0 0 -0.1132 0.8159 -1.0465 C 0 0 0 0 0 0 -0.3710 1.5752 -2.0539 N 0 0 0 0 0 0 0.8647 2.1002 -2.3416 C 0 0 0 0 0 0 1.1932 2.9007 -3.2164 O 0 0 0 0 0 0 -1.1155 0.0984 -0.4501 N 0 0 0 0 0 0 3.3678 3.6639 3.6916 Br 0 0 0 0 0 0 4.1194 0.5655 0.2224 H 0 0 0 0 0 0 3.7184 -0.2844 -1.2278 H 0 0 0 0 0 0 5.6982 0.1105 -2.2678 H 0 0 0 0 0 0 6.2636 0.1955 -0.6270 H 0 0 0 0 0 0 6.9182 2.0199 -2.3645 H 0 0 0 0 0 0 3.2760 4.0247 -1.0710 H 0 0 0 0 0 0 -0.9701 -0.5069 0.3430 H 0 0 0 0 0 0 -2.0728 0.1346 -0.7660 H 0 0 0 0 0 0 1 12 1 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 27 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 M END > ZINC03872861 > 12_R_14_10_1_13 > 22.3365 > 0.000103257 > 1 > 10_S_6_9_12_27 > 12_R_14_10_1_13 > 10_S_6_9_12_27 > 12_R_14_10_1_13 > ZINC03872861-774 $$$$ ZINC03872861 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 4.2658 0.9318 -2.0390 C 0 0 0 0 0 0 5.7444 1.2882 -1.9194 C 0 0 0 0 0 0 6.1747 1.1562 -0.5410 N 0 0 0 0 0 0 5.7665 1.7957 0.5611 C 0 0 0 0 0 0 6.3111 1.5082 1.6220 O 0 0 0 0 0 0 4.7337 2.8306 0.4323 C 0 0 0 0 0 0 4.6589 3.8614 1.3649 N 0 0 0 0 0 0 3.6910 4.6031 1.0470 C 0 0 0 0 0 0 2.9307 4.1917 -0.1745 C 0 0 0 0 0 0 3.7430 2.9573 -0.4825 C 0 0 0 0 0 0 1.8917 3.9745 0.0737 H 0 0 0 0 0 0 3.3448 2.1151 -1.7005 C 0 0 2 0 0 0 3.4156 2.8051 -2.5423 H 0 0 0 0 0 0 1.8928 1.6548 -1.5897 C 0 0 0 0 0 0 1.4494 0.7831 -0.7981 N 0 0 0 0 0 0 0.0987 0.7807 -1.1110 C 0 0 0 0 0 0 -0.3424 1.5723 -2.0258 N 0 0 0 0 0 0 0.8022 2.2191 -2.4217 C 0 0 0 0 0 0 0.9516 3.0956 -3.2725 O 0 0 0 0 0 0 -0.7599 -0.0561 -0.4495 N 0 0 0 0 0 0 3.0865 6.2332 1.9884 Br 0 0 0 0 0 0 4.0452 0.0668 -1.4092 H 0 0 0 0 0 0 4.0556 0.6101 -3.0603 H 0 0 0 0 0 0 5.9582 2.2881 -2.3016 H 0 0 0 0 0 0 6.3372 0.5928 -2.5148 H 0 0 0 0 0 0 6.9042 0.4849 -0.3559 H 0 0 0 0 0 0 2.9985 4.9456 -0.9586 H 0 0 0 0 0 0 -0.4645 -0.6876 0.2790 H 0 0 0 0 0 0 -1.7491 -0.0880 -0.6429 H 0 0 0 0 0 0 1 12 1 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 M END > ZINC03872861 > 12_R_14_10_1_13 > 8.41128 > 0.000165558 > 1 > 12_R_14_10_1_13 > 12_R_14_10_1_13 > ZINC03872861-775 $$$$ ZINC03872861 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -1.0817 4.2374 -3.2242 C 0 0 0 0 0 0 -1.9946 3.0310 -3.5737 C 0 0 0 0 0 0 -1.7843 1.8082 -2.7854 N 0 0 0 0 0 0 -1.9559 1.6465 -1.4620 C 0 0 0 0 0 0 -2.0241 0.5438 -0.9293 O 0 0 0 0 0 0 -1.9737 2.9305 -0.6832 C 0 0 0 0 0 0 -2.9741 3.4440 -0.0877 N 0 0 0 0 0 0 -2.5971 4.7025 0.3364 C 0 0 0 0 0 0 -1.3367 4.9823 0.0095 C 0 0 0 0 0 0 -0.7170 3.7932 -0.6719 C 0 0 2 0 0 0 -0.8129 5.9025 0.2243 H 0 0 0 0 0 0 -0.0679 4.0325 -2.0676 C 0 0 2 0 0 0 0.4894 3.1280 -2.3179 H 0 0 0 0 0 0 0.9692 5.1520 -2.0152 C 0 0 0 0 0 0 0.7682 6.3678 -2.2715 N 0 0 0 0 0 0 2.0247 6.9114 -2.0500 C 0 0 0 0 0 0 2.9903 6.1460 -1.6765 N 0 0 0 0 0 0 2.3783 4.9182 -1.6191 C 0 0 0 0 0 0 2.8436 3.8233 -1.3054 O 0 0 0 0 0 0 2.2370 8.2528 -2.2246 N 0 0 0 0 0 0 -3.7233 6.0322 1.2651 Br 0 0 0 0 0 0 -0.5332 4.5084 -4.1285 H 0 0 0 0 0 0 -1.7068 5.1058 -3.0071 H 0 0 0 0 0 0 -1.8646 2.7734 -4.6257 H 0 0 0 0 0 0 -3.0416 3.3266 -3.4767 H 0 0 0 0 0 0 -1.7133 0.9419 -3.2977 H 0 0 0 0 0 0 0.0120 3.3502 0.0082 H 0 0 0 0 0 0 1.5176 8.8972 -2.5136 H 0 0 0 0 0 0 3.1354 8.6855 -2.0720 H 0 0 0 0 0 0 1 12 1 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 27 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 M END > ZINC03872861 > 10_S_6_9_12_27 > 12_R_14_10_1_13 > 22.4154 > 9.22557e-05 > 1 > 10_S_6_9_12_27 > 12_R_14_10_1_13 > 10_S_6_9_12_27 > 12_R_14_10_1_13 > ZINC03872861-776 $$$$ ZINC03872861 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 3.9674 1.5813 -2.5636 C 0 0 0 0 0 0 5.2904 2.2519 -2.9398 C 0 0 0 0 0 0 6.2579 2.2529 -1.8505 N 0 0 0 0 0 0 6.2833 3.0118 -0.7459 C 0 0 0 0 0 0 7.3392 3.2108 -0.1531 O 0 0 0 0 0 0 4.9654 3.5432 -0.2178 C 0 0 0 0 0 0 4.8334 4.6497 0.4000 N 0 0 0 0 0 0 3.5475 4.7204 0.8876 C 0 0 0 0 0 0 2.8418 3.6398 0.5704 C 0 0 0 0 0 0 3.6802 2.7047 -0.2603 C 0 0 1 0 0 0 1.8185 3.4456 0.8573 H 0 0 0 0 0 0 3.0737 2.4596 -1.6673 C 0 0 2 0 0 0 2.9603 3.4285 -2.1574 H 0 0 0 0 0 0 1.6878 1.8239 -1.5663 C 0 0 0 0 0 0 1.4148 0.7404 -0.9876 N 0 0 0 0 0 0 0.0461 0.6516 -1.1935 C 0 0 0 0 0 0 -0.5586 1.5802 -1.8490 N 0 0 0 0 0 0 0.4714 2.4354 -2.1540 C 0 0 0 0 0 0 0.4509 3.4957 -2.7777 O 0 0 0 0 0 0 -0.6584 -0.4149 -0.7022 N 0 0 0 0 0 0 2.7576 6.1698 1.9711 Br 0 0 0 0 0 0 4.1511 0.6119 -2.0959 H 0 0 0 0 0 0 3.4325 1.3650 -3.4908 H 0 0 0 0 0 0 5.1282 3.2694 -3.3015 H 0 0 0 0 0 0 5.7422 1.7070 -3.7700 H 0 0 0 0 0 0 7.1596 1.8526 -2.0629 H 0 0 0 0 0 0 3.8357 1.7695 0.2798 H 0 0 0 0 0 0 -0.2373 -1.1679 -0.1807 H 0 0 0 0 0 0 -1.6544 -0.5129 -0.8287 H 0 0 0 0 0 0 1 12 1 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 27 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 M END > ZINC03872861 > 10_R_6_9_12_27 > 12_R_14_10_1_13 > 14.8325 > 0.000112477 > 1 > 10_R_6_9_12_27 > 12_R_14_10_1_13 > 10_R_6_9_12_27 > 12_R_14_10_1_13 > ZINC03872861-777 $$$$ ZINC03874074 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -6.1606 6.6251 1.4794 C 0 0 0 0 0 0 -6.2361 5.7293 0.2346 C 0 0 0 0 0 0 -6.3102 6.5479 -1.0597 C 0 0 0 0 0 0 -5.0726 4.9152 0.1662 O 0 0 0 0 0 0 -5.0730 3.6617 0.6682 C 0 0 0 0 0 0 -6.0230 3.1620 1.2741 O 0 0 0 0 0 0 -3.7688 2.9825 0.4517 C 0 0 0 0 0 0 -2.5765 3.7163 0.6626 C 0 0 0 0 0 0 -1.3166 3.1084 0.5013 C 0 0 0 0 0 0 -1.2294 1.7565 0.1217 C 0 0 0 0 0 0 -2.4041 1.0174 -0.1055 C 0 0 0 0 0 0 -3.6686 1.6233 0.0498 C 0 0 0 0 0 0 -5.1085 0.6165 -0.3469 S 0 0 0 0 0 0 -6.0410 1.4127 -1.1556 O 0 0 0 0 0 0 -4.6713 -0.7079 -0.8077 O 0 0 0 0 0 0 -5.8479 0.3731 1.1614 N 0 0 0 0 0 0 -0.0298 1.1792 -0.0289 N 0 0 0 0 0 0 -7.0348 7.2728 1.5484 H 0 0 0 0 0 0 -6.1235 6.0274 2.3906 H 0 0 0 0 0 0 -5.2742 7.2597 1.4594 H 0 0 0 0 0 0 -7.1336 5.1106 0.2913 H 0 0 0 0 0 0 -6.3692 5.8935 -1.9301 H 0 0 0 0 0 0 -7.1923 7.1885 -1.0694 H 0 0 0 0 0 0 -5.4324 7.1834 -1.1800 H 0 0 0 0 0 0 -2.6221 4.7533 0.9640 H 0 0 0 0 0 0 -0.4223 3.6898 0.6753 H 0 0 0 0 0 0 -2.3482 -0.0168 -0.4121 H 0 0 0 0 0 0 -6.2087 1.2800 1.4711 H 0 0 0 0 0 0 -6.6128 -0.2847 1.0367 H 0 0 0 0 0 0 0.0644 0.2168 -0.3236 H 0 0 0 0 0 0 0.8311 1.6912 0.1020 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC03874074 > -47.7323 > 5.95551e-05 > 1 > ZINC03874074-778 $$$$ ZINC03881081 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.9578 -6.0943 2.8239 C 0 0 0 0 0 0 -0.3094 -4.7582 2.4344 C 0 0 0 0 0 0 0.3684 -4.0708 3.6272 C 0 0 0 0 0 0 0.6759 -4.9673 1.3697 N 0 0 2 0 0 0 0.2316 -4.6460 -0.2560 S 0 0 0 0 0 0 -1.1001 -5.2278 -0.4714 O 0 0 0 0 0 0 1.3791 -5.0290 -1.0874 O 0 0 0 0 0 0 0.0881 -2.8616 -0.2595 C 0 0 0 0 0 0 -1.0585 -2.2400 -0.7904 C 0 0 0 0 0 0 -1.1681 -0.8316 -0.7606 C 0 0 0 0 0 0 -0.1470 -0.0293 -0.2022 C 0 0 0 0 0 0 1.0013 -0.6910 0.3328 C 0 0 0 0 0 0 1.1210 -2.0939 0.3062 C 0 0 0 0 0 0 2.1264 0.5037 0.9733 S 0 0 0 0 0 0 0.9872 1.7579 0.4807 C 0 0 0 0 0 0 -0.1379 1.3596 -0.1106 N 0 0 0 0 0 0 1.2643 3.0876 0.7082 N 0 0 0 0 0 0 -1.4531 -6.5581 1.9695 H 0 0 0 0 0 0 -0.2252 -6.8027 3.2121 H 0 0 0 0 0 0 -1.7155 -5.9492 3.5949 H 0 0 0 0 0 0 -1.0905 -4.0923 2.0612 H 0 0 0 0 0 0 0.7990 -3.1118 3.3360 H 0 0 0 0 0 0 -0.3481 -3.8757 4.4259 H 0 0 0 0 0 0 1.1693 -4.6831 4.0430 H 0 0 0 0 0 0 1.1069 -5.8889 1.4077 H 0 0 0 0 0 0 -1.8462 -2.8471 -1.2151 H 0 0 0 0 0 0 -2.0425 -0.3467 -1.1671 H 0 0 0 0 0 0 1.9881 -2.5937 0.7124 H 0 0 0 0 0 0 0.6765 3.7907 0.2864 H 0 0 0 0 0 0 2.1881 3.3762 0.9926 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC03881081 > -30.444 > 6.22887e-05 > 1 > 4_R_5_2_25 > 4_R_5_2_25 > ZINC03881081-779 $$$$ ZINC03883295 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.4269 1.6604 -2.7375 C 0 0 0 0 0 0 -1.0225 1.9553 -1.3559 C 0 0 0 0 0 0 0.1160 1.3853 -0.0448 S 0 0 0 0 0 0 0.2003 -0.0779 -0.1466 O 0 0 0 0 0 0 1.3344 2.2010 -0.1422 O 0 0 0 0 0 0 -0.7174 1.7992 1.4810 C 0 0 0 0 0 0 -1.6334 0.8891 2.0455 C 0 0 0 0 0 0 -2.3159 1.2311 3.2308 C 0 0 0 0 0 0 -2.0950 2.4856 3.8324 C 0 0 0 0 0 0 -1.1739 3.3910 3.2576 C 0 0 0 0 0 0 -0.4835 3.0535 2.0772 C 0 0 0 0 0 0 -0.9419 4.6235 3.9013 N 0 0 0 0 0 0 -1.7110 5.0688 4.8994 C 0 0 0 0 0 0 -1.4893 6.1419 5.4512 O 0 0 0 0 0 0 -2.9224 4.2015 5.3075 C 0 0 2 0 0 0 -3.0205 4.2839 6.3907 H 0 0 0 0 0 0 -2.7423 2.8053 5.0033 O 0 0 0 0 0 0 -4.2144 4.7221 4.6503 C 0 0 0 0 0 0 -5.4732 4.0377 5.1946 C 0 0 0 0 0 0 -6.6069 4.5546 4.5282 O 0 0 0 0 0 0 -1.0902 1.9918 -3.5362 H 0 0 0 0 0 0 0.5319 2.1652 -2.8632 H 0 0 0 0 0 0 -0.2525 0.5911 -2.8651 H 0 0 0 0 0 0 -1.9704 1.4389 -1.2157 H 0 0 0 0 0 0 -1.1822 3.0224 -1.2135 H 0 0 0 0 0 0 -1.7960 -0.0692 1.5724 H 0 0 0 0 0 0 -3.0084 0.5334 3.6792 H 0 0 0 0 0 0 0.2259 3.7322 1.6254 H 0 0 0 0 0 0 -0.1783 5.2082 3.6015 H 0 0 0 0 0 0 -4.2975 5.7982 4.8133 H 0 0 0 0 0 0 -4.1586 4.5819 3.5702 H 0 0 0 0 0 0 -5.4229 2.9588 5.0390 H 0 0 0 0 0 0 -5.5703 4.2100 6.2676 H 0 0 0 0 0 0 -7.3865 4.1552 4.8867 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03883295 > 15_R_17_13_18_16 > -14.1154 > 8.56763e-05 > 1 > 15_R_17_13_18_16 > 15_R_17_13_18_16 > ZINC03883295-780 $$$$ ZINC03885411 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.6285 3.2255 1.7787 C 0 0 0 0 0 0 -1.4323 3.6782 2.8441 C 0 0 0 0 0 0 -2.3844 2.8098 3.4095 C 0 0 0 0 0 0 -2.5512 1.5007 2.9187 C 0 0 0 0 0 0 -1.7405 1.0401 1.8645 C 0 0 0 0 0 0 -0.7931 1.9125 1.2919 C 0 0 0 0 0 0 0.2226 1.3340 -0.0621 S 0 0 0 0 0 0 0.2815 -0.1335 -0.0013 O 0 0 0 0 0 0 1.4546 2.1351 -0.0903 O 0 0 0 0 0 0 -0.6861 1.7484 -1.4741 N 0 0 0 0 0 0 -1.8756 0.9552 -1.8289 C 0 0 0 0 0 0 -3.1687 1.6909 -1.4312 C 0 0 0 0 0 0 -3.1774 3.0009 -1.9837 O 0 0 0 0 0 0 -2.0970 3.7932 -1.5065 C 0 0 0 0 0 0 -0.7523 3.1559 -1.9045 C 0 0 0 0 0 0 -3.4978 0.7201 3.4676 N 0 0 0 0 0 0 -3.1408 3.1891 4.4714 O 0 0 0 0 0 0 0.1159 3.8724 1.3374 H 0 0 0 0 0 0 -1.3092 4.6770 3.2371 H 0 0 0 0 0 0 -1.8363 0.0371 1.4756 H 0 0 0 0 0 0 -1.8698 0.7897 -2.9067 H 0 0 0 0 0 0 -1.8319 -0.0316 -1.3668 H 0 0 0 0 0 0 -3.2796 1.7442 -0.3483 H 0 0 0 0 0 0 -4.0357 1.1465 -1.8063 H 0 0 0 0 0 0 -2.1757 3.9147 -0.4263 H 0 0 0 0 0 0 -2.1766 4.7913 -1.9377 H 0 0 0 0 0 0 0.0832 3.7235 -1.4933 H 0 0 0 0 0 0 -0.6421 3.1898 -2.9888 H 0 0 0 0 0 0 -3.6015 -0.2077 3.0802 H 0 0 0 0 0 0 -4.3930 1.1673 3.6169 H 0 0 0 0 0 0 -3.4699 2.3861 4.8539 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC03885411 > -32.6072 > 9.88962e-05 > 1 > ZINC03885411-781 $$$$ ZINC03885870 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -7.1666 1.0444 -2.3894 C 0 0 0 0 0 0 -6.7907 2.0994 -1.4419 N 0 0 0 0 0 0 -5.9548 3.1707 -1.9963 C 0 0 0 0 0 0 -6.5735 1.6637 0.2183 S 0 0 0 0 0 0 -7.6567 0.7328 0.5670 O 0 0 0 0 0 0 -6.3745 2.9094 0.9723 O 0 0 0 0 0 0 -5.0265 0.7565 0.1941 C 0 0 0 0 0 0 -5.0425 -0.6506 0.1460 C 0 0 0 0 0 0 -3.8262 -1.3609 0.1305 C 0 0 0 0 0 0 -2.6011 -0.6627 0.1541 C 0 0 0 0 0 0 -2.5812 0.7537 0.1851 C 0 0 0 0 0 0 -3.8061 1.4576 0.2222 C 0 0 0 0 0 0 -1.2891 1.5176 0.2276 C 0 0 0 0 0 0 -1.2201 2.6225 0.7630 O 0 0 0 0 0 0 -0.2543 0.9569 -0.4131 N 0 0 0 0 0 0 0.9875 1.5902 -0.4514 N 0 0 0 0 0 0 -7.9736 0.4371 -1.9769 H 0 0 0 0 0 0 -7.5193 1.4729 -3.3277 H 0 0 0 0 0 0 -6.3159 0.3941 -2.5939 H 0 0 0 0 0 0 -5.9022 4.0088 -1.2998 H 0 0 0 0 0 0 -4.9423 2.8113 -2.1802 H 0 0 0 0 0 0 -6.3729 3.5430 -2.9317 H 0 0 0 0 0 0 -5.9879 -1.1740 0.1340 H 0 0 0 0 0 0 -3.8349 -2.4417 0.1110 H 0 0 0 0 0 0 -1.6807 -1.2293 0.1652 H 0 0 0 0 0 0 -3.8196 2.5378 0.2756 H 0 0 0 0 0 0 -0.3612 0.0667 -0.8755 H 0 0 0 0 0 0 1.0005 2.2450 -1.2317 H 0 0 0 0 0 0 1.0766 2.1489 0.3986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 M END > ZINC03885870 > -1.24238 > 7.54295e-05 > 1 > ZINC03885870-782 $$$$ ZINC03885966 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -3.0823 -6.3852 -2.4287 C 0 0 0 0 0 0 -3.9765 -5.6583 -1.5212 N 0 0 0 0 0 0 -4.6475 -4.4907 -2.1046 C 0 0 0 0 0 0 -3.5737 -5.6192 0.1613 S 0 0 0 0 0 0 -3.1171 -6.9683 0.5267 O 0 0 0 0 0 0 -4.6996 -4.9863 0.8616 O 0 0 0 0 0 0 -2.1687 -4.5097 0.2075 C 0 0 0 0 0 0 -0.8631 -5.0370 0.2318 C 0 0 0 0 0 0 0.2400 -4.1613 0.2339 C 0 0 0 0 0 0 0.0317 -2.7674 0.2160 C 0 0 0 0 0 0 -1.2769 -2.2369 0.2176 C 0 0 0 0 0 0 -2.3823 -3.1186 0.1981 C 0 0 0 0 0 0 -1.4209 -0.8249 0.1498 N 0 0 0 0 0 0 -2.2519 0.0007 0.8396 C 0 0 0 0 0 0 -3.3603 -0.3928 2.0100 S 0 0 0 0 0 0 -2.0672 1.2971 0.4948 N 0 0 0 0 0 0 -1.1385 1.7406 -0.4616 N 0 0 0 0 0 0 -2.8271 -7.3585 -2.0071 H 0 0 0 0 0 0 -3.5625 -6.5558 -3.3925 H 0 0 0 0 0 0 -2.1603 -5.8253 -2.5858 H 0 0 0 0 0 0 -3.9383 -3.6776 -2.2589 H 0 0 0 0 0 0 -5.1060 -4.7458 -3.0601 H 0 0 0 0 0 0 -5.4383 -4.1373 -1.4410 H 0 0 0 0 0 0 -0.7185 -6.1080 0.2446 H 0 0 0 0 0 0 1.2447 -4.5586 0.2494 H 0 0 0 0 0 0 0.8868 -2.1064 0.2160 H 0 0 0 0 0 0 -3.3973 -2.7494 0.1730 H 0 0 0 0 0 0 -0.7435 -0.3290 -0.4119 H 0 0 0 0 0 0 -2.6397 1.9838 0.9717 H 0 0 0 0 0 0 -1.6380 2.1563 -1.2471 H 0 0 0 0 0 0 -0.5419 2.4550 -0.0458 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC03885966 > -12.9471 > 9.46985e-05 > 1 > ZINC03885966-783 $$$$ ZINC03886496 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 0.4101 3.8239 0.5622 C 0 0 0 0 0 0 -0.9960 3.2576 0.7027 C 0 0 0 0 0 0 -1.8699 3.9373 1.2315 O 0 0 0 0 0 0 -1.1775 2.0075 0.2445 N 0 0 0 0 0 0 -2.3728 1.2380 0.2343 C 0 0 0 0 0 0 -2.2474 -0.1656 0.2296 C 0 0 0 0 0 0 -3.3890 -0.9894 0.2013 C 0 0 0 0 0 0 -4.6902 -0.4265 0.1643 C 0 0 0 0 0 0 -4.8064 0.9864 0.1507 C 0 0 0 0 0 0 -3.6641 1.8101 0.1809 C 0 0 0 0 0 0 -6.4153 1.7868 0.0682 S 0 0 0 0 0 0 -7.1863 1.4282 1.2658 O 0 0 0 0 0 0 -6.2542 3.1916 -0.3308 O 0 0 0 0 0 0 -7.1823 1.0085 -1.2342 N 0 0 0 0 0 0 -5.8402 -1.1917 0.1278 O 0 0 0 0 0 0 -5.7304 -2.5928 0.3359 C 0 0 0 0 0 0 1.1199 3.2384 1.1463 H 0 0 0 0 0 0 0.7227 3.8235 -0.4819 H 0 0 0 0 0 0 0.4407 4.8523 0.9239 H 0 0 0 0 0 0 -0.3458 1.5400 -0.0783 H 0 0 0 0 0 0 -1.2709 -0.6274 0.2580 H 0 0 0 0 0 0 -3.2360 -2.0574 0.2037 H 0 0 0 0 0 0 -3.8043 2.8812 0.1569 H 0 0 0 0 0 0 -7.3297 0.0383 -0.9597 H 0 0 0 0 0 0 -8.0699 1.4763 -1.3982 H 0 0 0 0 0 0 -6.7285 -3.0293 0.3744 H 0 0 0 0 0 0 -5.1923 -3.0760 -0.4806 H 0 0 0 0 0 0 -5.2362 -2.8203 1.2816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC03886496 > -10.5678 > 6.70394e-05 > 1 > ZINC03886496-784 $$$$ ZINC03887264 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.5686 -0.7569 -0.2470 C 0 0 0 0 0 0 -3.7915 -1.4201 -0.0169 C 0 0 0 0 0 0 -4.9884 -0.6805 0.0435 C 0 0 0 0 0 0 -4.9719 0.7178 -0.1178 C 0 0 0 0 0 0 -3.7489 1.3790 -0.3508 C 0 0 0 0 0 0 -2.5385 0.6504 -0.4053 C 0 0 0 0 0 0 -1.2494 1.3741 -0.6726 C 0 0 0 0 0 0 -1.2182 2.3785 -1.3823 O 0 0 0 0 0 0 -0.1688 0.8938 -0.0428 N 0 0 0 0 0 0 1.0773 1.4971 -0.2079 N 0 0 0 0 0 0 -6.5434 -1.5275 0.3273 S 0 0 0 0 0 0 -6.2597 -2.8259 0.9558 O 0 0 0 0 0 0 -7.4902 -0.5794 0.9322 O 0 0 0 0 0 0 -7.1056 -1.8537 -1.2721 N 0 0 0 0 0 0 -7.6506 -0.7848 -2.1129 C 0 0 0 0 0 0 -7.1296 -1.0853 -3.5203 C 0 0 0 0 0 0 -6.9312 -2.5989 -3.5162 C 0 0 0 0 0 0 -6.4796 -2.8974 -2.0856 C 0 0 0 0 0 0 -1.6615 -1.3407 -0.3125 H 0 0 0 0 0 0 -3.8236 -2.4930 0.1094 H 0 0 0 0 0 0 -5.8973 1.2730 -0.0625 H 0 0 0 0 0 0 -3.7374 2.4524 -0.4849 H 0 0 0 0 0 0 -0.2475 0.0948 0.5686 H 0 0 0 0 0 0 1.0636 1.9941 -1.0999 H 0 0 0 0 0 0 1.2037 2.2005 0.5179 H 0 0 0 0 0 0 -8.7397 -0.8286 -2.0707 H 0 0 0 0 0 0 -7.3418 0.1997 -1.7603 H 0 0 0 0 0 0 -6.1712 -0.5868 -3.6729 H 0 0 0 0 0 0 -7.8109 -0.7487 -4.3024 H 0 0 0 0 0 0 -6.2146 -2.9365 -4.2656 H 0 0 0 0 0 0 -7.8820 -3.0966 -3.7126 H 0 0 0 0 0 0 -5.3951 -2.8238 -2.0009 H 0 0 0 0 0 0 -6.7813 -3.8877 -1.7407 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC03887264 > 16.6673 > 5.40618e-05 > 1 > ZINC03887264-785 $$$$ ZINC03888646 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.3530 4.1089 -2.0873 C 0 0 0 0 0 0 -0.5329 3.3908 -1.1963 C 0 0 0 0 0 0 -0.2797 2.0157 -1.3965 C 0 0 0 0 0 0 -0.8715 1.3756 -2.5080 C 0 0 0 0 0 0 -1.6902 2.0913 -3.4022 C 0 0 0 0 0 0 -1.9303 3.4706 -3.2035 C 0 0 0 0 0 0 -2.7609 4.2557 -4.0473 N 0 0 0 0 0 0 -3.1234 4.0442 -5.3270 C 0 0 0 0 0 0 -2.7811 3.0680 -5.9928 O 0 0 0 0 0 0 -4.0472 5.0890 -5.9704 C 0 0 0 0 0 0 -3.4280 6.4816 -5.9778 C 0 0 0 0 0 0 -3.5045 7.2403 -4.9393 N 0 0 0 0 0 0 -2.8464 8.4834 -5.2101 O 0 0 0 0 0 0 -2.8186 6.8532 -7.1552 N 0 0 0 0 0 0 0.5068 1.3251 -0.5380 N 0 0 0 0 0 0 1.7065 1.8750 0.0974 C 0 0 0 0 0 0 1.7321 1.5648 1.6055 C 0 0 0 0 0 0 1.6332 0.1588 1.8074 O 0 0 0 0 0 0 0.4133 -0.3571 1.2840 C 0 0 0 0 0 0 0.3278 -0.0962 -0.2332 C 0 0 0 0 0 0 -1.5301 5.1584 -1.9038 H 0 0 0 0 0 0 -0.1196 3.9082 -0.3445 H 0 0 0 0 0 0 -0.6930 0.3289 -2.7011 H 0 0 0 0 0 0 -2.1263 1.5576 -4.2330 H 0 0 0 0 0 0 -3.0507 5.1474 -3.6735 H 0 0 0 0 0 0 -4.2938 4.7791 -6.9865 H 0 0 0 0 0 0 -4.9889 5.1118 -5.4210 H 0 0 0 0 0 0 -3.0488 8.9877 -4.4348 H 0 0 0 0 0 0 -2.6973 6.2824 -7.9763 H 0 0 0 0 0 0 -2.3874 7.7670 -7.1947 H 0 0 0 0 0 0 2.5801 1.4252 -0.3766 H 0 0 0 0 0 0 1.8014 2.9481 -0.0641 H 0 0 0 0 0 0 0.9200 2.0794 2.1217 H 0 0 0 0 0 0 2.6641 1.9200 2.0454 H 0 0 0 0 0 0 -0.4346 0.0962 1.8002 H 0 0 0 0 0 0 0.3676 -1.4280 1.4826 H 0 0 0 0 0 0 -0.6365 -0.4556 -0.5938 H 0 0 0 0 0 0 1.0959 -0.6699 -0.7535 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 15 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 26 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 13 28 1 0 0 0 14 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 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 1 0 0 0 19 20 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 > ZINC03888646 > 3.59236 > 6.60427e-05 > 1 > ZINC03888646-786 $$$$ ZINC03888663 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -3.6963 5.7838 7.4797 C 0 0 0 0 0 0 -3.8356 4.5002 6.6557 C 0 0 0 0 0 0 -2.8257 4.4386 5.5050 C 0 0 0 0 0 0 -2.9725 3.2124 4.7404 N 0 0 0 0 0 0 -2.2491 2.8225 3.6750 C 0 0 0 0 0 0 -1.1779 3.5937 3.1715 C 0 0 0 0 0 0 -0.4809 3.1661 2.0239 C 0 0 0 0 0 0 -0.8582 1.9673 1.3889 C 0 0 0 0 0 0 -1.9182 1.1874 1.8857 C 0 0 0 0 0 0 -2.6073 1.6101 3.0377 C 0 0 0 0 0 0 -3.5934 0.8563 3.5550 N 0 0 0 0 0 0 -0.0058 1.4223 -0.0832 S 0 0 0 0 0 0 0.5619 0.0884 0.1474 O 0 0 0 0 0 0 0.8167 2.5288 -0.5887 O 0 0 0 0 0 0 -1.2705 1.2277 -1.2009 N 0 0 0 0 0 0 -2.7024 5.8626 7.9212 H 0 0 0 0 0 0 -3.8610 6.6681 6.8633 H 0 0 0 0 0 0 -4.4230 5.8053 8.2922 H 0 0 0 0 0 0 -4.8511 4.4374 6.2624 H 0 0 0 0 0 0 -3.7004 3.6385 7.3111 H 0 0 0 0 0 0 -1.8099 4.4952 5.8999 H 0 0 0 0 0 0 -2.9622 5.2942 4.8413 H 0 0 0 0 0 0 -3.8796 2.7652 4.7596 H 0 0 0 0 0 0 -0.8891 4.5185 3.6473 H 0 0 0 0 0 0 0.3355 3.7518 1.6272 H 0 0 0 0 0 0 -2.1756 0.2707 1.3758 H 0 0 0 0 0 0 -3.6596 -0.0942 3.2227 H 0 0 0 0 0 0 -3.6510 0.9197 4.5619 H 0 0 0 0 0 0 -1.5766 2.1479 -1.5086 H 0 0 0 0 0 0 -0.9153 0.6882 -1.9872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 M END > ZINC03888663 > -51.8125 > 4.53933e-05 > 1 > ZINC03888663-787 $$$$ ZINC03888782 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.1118 3.3007 -3.7311 C 0 0 0 0 0 0 2.0175 2.4149 -3.7904 C 0 0 0 0 0 0 0.7102 2.9277 -3.8866 C 0 0 0 0 0 0 0.4843 4.3173 -3.9178 C 0 0 0 0 0 0 1.5797 5.2019 -3.8577 C 0 0 0 0 0 0 2.8918 4.6933 -3.7648 C 0 0 0 0 0 0 3.9303 5.5340 -3.7056 N 0 0 0 0 0 0 -0.6725 1.7899 -3.9245 S 0 0 0 0 0 0 -0.4664 0.8157 -5.0032 O 0 0 0 0 0 0 -1.9243 2.5522 -3.8163 O 0 0 0 0 0 0 -0.4896 0.9249 -2.4528 N 0 0 1 0 0 0 -0.8003 1.6098 -1.1908 C 0 0 1 0 0 0 -0.5831 2.6748 -1.2985 H 0 0 0 0 0 0 -2.2848 1.4611 -0.8027 C 0 0 0 0 0 0 -2.4385 1.8867 0.6616 C 0 0 0 0 0 0 -0.8668 1.4869 1.4844 S 0 0 0 0 0 0 -1.0371 0.2666 2.2820 O 0 0 0 0 0 0 -0.3177 2.7188 2.0630 O 0 0 0 0 0 0 0.0531 1.0735 -0.0324 C 0 0 0 0 0 0 4.1132 2.9016 -3.6592 H 0 0 0 0 0 0 2.1683 1.3458 -3.7645 H 0 0 0 0 0 0 -0.5243 4.6975 -3.9867 H 0 0 0 0 0 0 1.4013 6.2672 -3.8822 H 0 0 0 0 0 0 4.8841 5.2011 -3.7076 H 0 0 0 0 0 0 3.8095 6.5333 -3.7922 H 0 0 0 0 0 0 -0.9682 0.0309 -2.5561 H 0 0 0 0 0 0 -2.9427 2.0389 -1.4532 H 0 0 0 0 0 0 -2.5840 0.4160 -0.8946 H 0 0 0 0 0 0 -2.5776 2.9630 0.7540 H 0 0 0 0 0 0 -3.2514 1.3823 1.1817 H 0 0 0 0 0 0 0.1580 -0.0101 -0.0466 H 0 0 0 0 0 0 1.0440 1.5221 0.0281 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03888782 > 12_S_11_19_14_13 > -48.3248 > 7.20564e-05 > 1 > 11_R_8_12_26 > 12_S_11_19_14_13 > 11_R_8_12_26 > 12_S_11_19_14_13 > ZINC03888782-788 $$$$ ZINC03889605 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 3.7278 6.1975 0.0369 C 0 0 0 0 0 0 3.9691 4.8013 0.0582 C 0 0 0 0 0 0 5.2573 4.2782 -0.2323 C 0 0 0 0 0 0 6.2791 5.2081 -0.5063 C 0 0 0 0 0 0 6.0420 6.5683 -0.5248 C 0 0 0 0 0 0 4.7711 7.1018 -0.2614 C 0 0 0 0 0 0 7.1887 7.2292 -0.8233 O 0 0 0 0 0 0 8.1694 6.2400 -0.9964 C 0 0 0 0 0 0 7.5879 4.9780 -0.7931 O 0 0 0 0 0 0 5.5675 2.8341 -0.2162 C 0 0 0 0 0 0 4.8283 1.8779 -0.6694 N 0 0 0 0 0 0 3.6893 2.1648 -1.3503 N 0 0 0 0 0 0 2.8098 1.2666 -1.8076 C 0 0 0 0 0 0 2.9077 0.0433 -1.6983 O 0 0 0 0 0 0 1.6454 1.8958 -2.4842 C 0 0 0 0 0 0 0.6821 1.1325 -2.9992 N 0 0 0 0 0 0 0.6604 0.1213 -2.9785 H 0 0 0 0 0 0 -0.2704 1.9176 -3.5516 N 0 0 0 0 0 0 0.2161 3.1265 -3.3104 C 0 0 0 0 0 0 1.4050 3.1974 -2.6553 N 0 0 0 0 0 0 -0.4383 4.2809 -3.7050 N 0 0 0 0 0 0 2.7392 6.5745 0.2573 H 0 0 0 0 0 0 3.1560 4.1381 0.3171 H 0 0 0 0 0 0 4.6029 8.1688 -0.2795 H 0 0 0 0 0 0 8.5740 6.2987 -2.0078 H 0 0 0 0 0 0 8.9753 6.3933 -0.2774 H 0 0 0 0 0 0 6.5302 2.5562 0.2147 H 0 0 0 0 0 0 3.4806 3.1394 -1.5275 H 0 0 0 0 0 0 0.0873 5.1390 -3.7039 H 0 0 0 0 0 0 -1.1940 4.1778 -4.3629 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC03889605 > -10.0726 > 5.05334e-05 > 1 > ZINC03889605-789 $$$$ ZINC03890311 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.4225 1.1561 -1.0629 C 0 0 0 0 0 0 1.1926 1.8848 -0.5682 C 0 0 0 0 0 0 0.1210 1.1530 0.0139 C 0 0 0 0 0 0 -1.0013 1.8078 0.4665 C 0 0 0 0 0 0 -1.0410 3.1580 0.3358 N 0 0 0 0 0 0 0.0344 3.8555 -0.2443 C 0 0 0 0 0 0 1.1265 3.2097 -0.6838 N 0 0 0 0 0 0 -0.2514 5.1551 -0.2543 N 0 0 0 0 0 0 -1.4795 5.1571 0.3199 C 0 0 0 0 0 0 -2.0280 4.0185 0.7024 N 0 0 0 0 0 0 -2.3526 6.6612 0.5620 S 0 0 0 0 0 0 -1.2495 7.9549 -0.0970 C 0 0 0 0 0 0 -1.7640 9.3807 -0.0139 C 0 0 0 0 0 0 -1.0596 10.3646 -0.4522 N 0 0 0 0 0 0 -1.7738 11.5927 -0.2539 O 0 0 0 0 0 0 -3.0085 9.5159 0.5532 N 0 0 0 0 0 0 -2.1826 1.0956 1.0978 C 0 0 0 0 0 0 2.1538 0.4414 -1.8407 H 0 0 0 0 0 0 3.1492 1.8545 -1.4801 H 0 0 0 0 0 0 2.9004 0.6178 -0.2445 H 0 0 0 0 0 0 0.1883 0.0723 0.1020 H 0 0 0 0 0 0 -0.2984 7.8952 0.4333 H 0 0 0 0 0 0 -1.0345 7.7212 -1.1403 H 0 0 0 0 0 0 -1.1668 12.2266 -0.6079 H 0 0 0 0 0 0 -3.5551 8.7405 0.8946 H 0 0 0 0 0 0 -3.4126 10.4356 0.6406 H 0 0 0 0 0 0 -2.3441 1.4626 2.1119 H 0 0 0 0 0 0 -3.0882 1.2867 0.5212 H 0 0 0 0 0 0 -2.0246 0.0184 1.1430 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC03890311 > -68.3726 > 6.53717e-05 > 1 > ZINC03890311-790 $$$$ ZINC03890682 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.1994 4.1130 -0.1059 C 0 0 0 0 0 0 1.0632 3.4922 0.0712 C 0 0 0 0 0 0 2.2381 4.2908 0.1639 C 0 0 0 0 0 0 2.1602 5.7000 0.0818 C 0 0 0 0 0 0 0.8955 6.2813 -0.0930 C 0 0 0 0 0 0 -0.2453 5.5131 -0.1838 C 0 0 0 0 0 0 -1.3241 6.3189 -0.3493 O 0 0 0 0 0 0 -0.8252 7.6322 -0.3604 C 0 0 0 0 0 0 0.5697 7.5947 -0.1986 O 0 0 0 0 0 0 3.7886 3.5582 0.3784 Cl 0 0 0 0 0 0 1.1659 1.9771 0.1617 C 0 0 0 0 0 0 -0.0949 1.3298 0.0552 O 0 0 0 0 0 0 0.1166 -0.0572 0.1486 N 0 0 0 0 0 0 -1.0149 -0.6752 0.0831 C 0 0 0 0 0 0 -1.0367 -2.1662 0.1502 C 0 0 0 0 0 0 0.0390 -3.0506 -0.2016 C 0 0 0 0 0 0 -0.3210 -4.2958 -0.0362 N 0 0 0 0 0 0 -1.6456 -4.2257 0.4204 O 0 0 0 0 0 0 -2.0677 -2.8900 0.5219 N 0 0 0 0 0 0 1.3238 -2.7400 -0.6715 N 0 0 0 0 0 0 -2.2459 -0.0649 -0.0686 N 0 0 0 0 0 0 -1.1083 3.5360 -0.1806 H 0 0 0 0 0 0 3.0463 6.3126 0.1512 H 0 0 0 0 0 0 -1.0709 8.1093 -1.3100 H 0 0 0 0 0 0 -1.2732 8.2011 0.4552 H 0 0 0 0 0 0 1.6330 1.7193 1.1145 H 0 0 0 0 0 0 1.8279 1.6290 -0.6338 H 0 0 0 0 0 0 1.6424 -1.7811 -0.6478 H 0 0 0 0 0 0 2.0223 -3.4639 -0.7363 H 0 0 0 0 0 0 -2.3137 0.9404 -0.0994 H 0 0 0 0 0 0 -3.1225 -0.5628 -0.0487 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 11 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC03890682 > 28.3507 > 0.000140846 > 1 > ZINC03890682-791 $$$$ ZINC03891509 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 1.2997 1.1850 -2.5879 C 0 0 0 0 0 0 1.8721 1.6567 -1.2658 C 0 0 0 0 0 0 1.2224 1.3815 -0.0440 C 0 0 0 0 0 0 1.8179 1.8450 1.1638 C 0 0 0 0 0 0 3.0346 2.5742 1.0716 C 0 0 0 0 0 0 3.5824 2.7878 -0.2111 C 0 0 0 0 0 0 3.0188 2.3440 -1.3494 N 0 0 0 0 0 0 3.7488 3.0965 2.3206 C 0 0 0 0 0 0 4.9665 3.7662 2.0694 O 0 0 0 0 0 0 1.2092 1.6138 2.5043 C 0 0 0 0 0 0 0.8473 0.4867 3.0209 N 0 0 0 0 0 0 0.8880 -0.6363 2.2531 N 0 0 0 0 0 0 0.7769 -1.9064 2.7027 C 0 0 0 0 0 0 0.7503 -3.2318 1.7229 S 0 0 0 0 0 0 0.6960 -1.9861 4.0400 N 0 0 0 0 0 0 0.0370 0.6954 -0.0584 O 0 0 0 0 0 0 0.3255 1.6404 -2.7640 H 0 0 0 0 0 0 1.9523 1.4550 -3.4192 H 0 0 0 0 0 0 1.1898 0.1005 -2.5881 H 0 0 0 0 0 0 4.5060 3.3303 -0.3472 H 0 0 0 0 0 0 3.0919 3.7876 2.8505 H 0 0 0 0 0 0 3.9559 2.2605 2.9909 H 0 0 0 0 0 0 5.3556 4.0270 2.8923 H 0 0 0 0 0 0 1.1038 2.4944 3.1372 H 0 0 0 0 0 0 0.8905 -0.4693 1.2470 H 0 0 0 0 0 0 0.6950 -1.1242 4.5626 H 0 0 0 0 0 0 0.6040 -2.8930 4.4692 H 0 0 0 0 0 0 -0.2945 0.4991 -0.9241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC03891509 > -35.6278 > 8.71769e-05 > 1 > ZINC03891509-792 $$$$ ZINC03891542 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 9.2860 1.3040 1.2232 C 0 0 0 0 0 0 8.0677 1.4791 2.1419 C 0 0 0 0 0 0 8.0180 2.8583 2.8159 C 0 0 0 0 0 0 6.7859 1.1503 1.4423 C 0 0 0 0 0 0 6.3297 1.8465 0.3970 N 0 0 0 0 0 0 5.1337 1.3436 -0.0867 N 0 0 0 0 0 0 4.6762 0.3001 0.6224 C 0 0 0 0 0 0 5.7532 -0.1843 1.9295 S 0 0 0 0 0 0 3.5484 -0.4242 0.4205 N 0 0 0 0 0 0 2.4175 0.2060 0.5077 C 0 0 0 0 0 0 2.2265 1.6923 0.8768 C 0 0 0 0 0 0 0.7634 2.0904 1.0815 C 0 0 0 0 0 0 0.4880 3.2190 1.4802 O 0 0 0 0 0 0 -0.1984 1.2027 0.8168 N 0 0 0 0 0 0 -0.0174 -0.0600 0.4093 C 0 0 0 0 0 0 -0.9707 -0.7934 0.1808 O 0 0 0 0 0 0 1.2425 -0.5047 0.2697 N 0 0 0 0 0 0 9.2413 1.9904 0.3767 H 0 0 0 0 0 0 10.2167 1.4936 1.7579 H 0 0 0 0 0 0 9.3325 0.2905 0.8235 H 0 0 0 0 0 0 8.1766 0.7467 2.9428 H 0 0 0 0 0 0 7.1873 2.9211 3.5194 H 0 0 0 0 0 0 8.9361 3.0639 3.3663 H 0 0 0 0 0 0 7.8865 3.6511 2.0783 H 0 0 0 0 0 0 2.7724 1.9199 1.7929 H 0 0 0 0 0 0 2.6376 2.3231 0.0881 H 0 0 0 0 0 0 -1.1500 1.5112 0.9376 H 0 0 0 0 0 0 1.3272 -1.4676 -0.0194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 28 1 0 0 0 M END > ZINC03891542 > -47.7899 > 9.95618e-05 > 1 > ZINC03891542-793 $$$$ ZINC03891792 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.0728 -0.9421 -0.2413 C 0 0 0 0 0 0 -0.3120 -0.3270 1.1079 C 0 0 0 0 0 0 -0.5960 -1.1078 2.2702 C 0 0 0 0 0 0 -0.7602 -0.3561 3.4028 C 0 0 0 0 0 0 -0.5626 1.3410 3.0794 S 0 0 0 0 0 0 -0.2776 1.0232 1.3893 C 0 0 0 0 0 0 -0.0572 2.1558 0.5144 C 0 0 0 0 0 0 -0.7769 2.4632 -0.5092 N 0 0 0 0 0 0 -1.8891 1.7300 -0.7594 N 0 0 0 0 0 0 -2.7438 1.9718 -1.7633 C 0 0 0 0 0 0 -2.6097 2.8880 -2.5738 O 0 0 0 0 0 0 -3.9628 1.0644 -1.8616 C 0 0 0 0 0 0 -4.9785 1.4982 -0.9259 N 0 0 0 0 0 0 -5.6740 2.6383 -0.8317 C 0 0 0 0 0 0 -6.5201 2.6055 0.1809 N 0 0 0 0 0 0 -6.3102 1.3528 0.7332 N 0 0 0 0 0 0 -5.3976 0.6899 0.0790 N 0 0 0 0 0 0 -5.4958 3.6965 -1.7019 N 0 0 0 0 0 0 0.5512 -0.3095 -0.8736 H 0 0 0 0 0 0 0.4349 -1.9029 -0.1520 H 0 0 0 0 0 0 -1.0102 -1.1158 -0.7693 H 0 0 0 0 0 0 -0.6650 -2.1863 2.2379 H 0 0 0 0 0 0 -0.9792 -0.6915 4.4072 H 0 0 0 0 0 0 0.7969 2.7872 0.7620 H 0 0 0 0 0 0 -2.0681 0.9914 -0.0917 H 0 0 0 0 0 0 -4.3789 1.1086 -2.8683 H 0 0 0 0 0 0 -3.6889 0.0283 -1.6620 H 0 0 0 0 0 0 -4.6569 3.7427 -2.2708 H 0 0 0 0 0 0 -5.9337 4.5753 -1.4748 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC03891792 > -20.7088 > 7.46694e-05 > 1 > ZINC03891792-794 $$$$ ZINC03891902 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -3.7317 -0.6712 -0.4150 C 0 0 0 0 0 0 -2.4774 -0.0385 -0.1995 C 0 0 0 0 0 0 -2.4271 1.3777 0.0180 C 0 0 0 0 0 0 -3.6259 2.1349 0.0260 C 0 0 0 0 0 0 -4.8424 1.4700 -0.1737 C 0 0 0 0 0 0 -4.8933 0.1121 -0.3877 C 0 0 0 0 0 0 -6.1814 -0.2734 -0.5629 O 0 0 0 0 0 0 -6.9532 0.8941 -0.4394 C 0 0 0 0 0 0 -6.0974 1.9834 -0.2028 O 0 0 0 0 0 0 -1.1599 2.0990 0.2362 N 0 3 0 0 0 0 -0.9930 3.1409 -0.3875 O 0 0 0 0 0 0 -0.3575 1.6453 1.0439 O 0 5 0 0 0 0 -1.2432 -0.8541 -0.2776 C 0 0 0 0 0 0 -1.0295 -1.9819 0.3116 N 0 0 0 0 0 0 -1.9452 -2.4745 1.1958 N 0 0 0 0 0 0 -1.8600 -3.6689 1.8236 C 0 0 0 0 0 0 -3.0088 -4.2399 2.8571 S 0 0 0 0 0 0 -0.7436 -4.3482 1.5194 N 0 0 0 0 0 0 -3.8062 -1.7312 -0.6155 H 0 0 0 0 0 0 -3.6041 3.2032 0.1865 H 0 0 0 0 0 0 -7.5164 1.0614 -1.3587 H 0 0 0 0 0 0 -7.6497 0.7865 0.3935 H 0 0 0 0 0 0 -0.4329 -0.4525 -0.8877 H 0 0 0 0 0 0 -2.7532 -1.8966 1.3887 H 0 0 0 0 0 0 -0.0886 -3.9177 0.8840 H 0 0 0 0 0 0 -0.5872 -5.2487 1.9440 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC03891902 > -9.29752 > 0.000102351 > 1 > ZINC03891902-795 $$$$ ZINC03893897 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -1.5353 -0.6337 -0.4780 C 0 0 0 0 0 0 -0.1705 -0.0054 -0.2349 C 0 0 0 0 0 0 -0.1631 1.3709 0.0837 C 0 0 0 0 0 0 1.0447 2.0649 0.3098 C 0 0 0 0 0 0 2.2523 1.3623 0.1970 C 0 0 0 0 0 0 2.2787 -0.0106 -0.1239 C 0 0 0 0 0 0 1.0620 -0.7275 -0.3241 C 0 0 0 0 0 0 1.0902 -2.5246 -0.6692 S 0 0 0 0 0 0 2.1159 -3.1725 0.1581 O 0 0 0 0 0 0 -0.2602 -3.0988 -0.6770 O 0 0 0 0 0 0 1.6224 -2.6154 -2.2786 N 0 0 0 0 0 0 3.9327 -0.7213 -0.2865 S 0 0 0 0 0 0 3.9829 -1.6302 -1.4392 O 0 0 0 0 0 0 4.9326 0.3485 -0.1745 O 0 0 0 0 0 0 4.1187 -1.6646 1.1125 N 0 0 0 0 0 0 1.1282 3.4021 0.6275 O 0 0 0 0 0 0 -0.0769 4.1429 0.7563 C 0 0 0 0 0 0 -1.5707 -1.1221 -1.4526 H 0 0 0 0 0 0 -1.7712 -1.3628 0.2980 H 0 0 0 0 0 0 -2.3329 0.1095 -0.4708 H 0 0 0 0 0 0 -1.1083 1.8883 0.1509 H 0 0 0 0 0 0 3.1766 1.8978 0.3564 H 0 0 0 0 0 0 2.6189 -2.3622 -2.2892 H 0 0 0 0 0 0 1.5074 -3.5723 -2.6037 H 0 0 0 0 0 0 3.4915 -2.4737 1.0201 H 0 0 0 0 0 0 5.0838 -1.9813 1.1630 H 0 0 0 0 0 0 0.1614 5.1740 1.0174 H 0 0 0 0 0 0 -0.6357 4.1616 -0.1803 H 0 0 0 0 0 0 -0.7101 3.7409 1.5484 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC03893897 > -64.0111 > 5.18044e-05 > 1 > ZINC03893897-796 $$$$ ZINC03897442 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.2390 3.2196 0.5650 C 0 0 0 0 0 0 0.0355 3.7472 1.0722 C 0 0 0 0 0 0 -1.1309 2.9610 1.0832 C 0 0 0 0 0 0 -1.0933 1.6449 0.5878 C 0 0 0 0 0 0 0.1097 1.1157 0.0813 C 0 0 0 0 0 0 1.2844 1.8971 0.0637 C 0 0 0 0 0 0 2.4091 1.3443 -0.4339 N 0 0 0 0 0 0 3.7107 1.9883 -0.4244 C 0 0 2 0 0 0 3.5964 2.9923 -0.8415 H 0 0 0 0 0 0 4.6680 1.1450 -1.2876 C 0 0 2 0 0 0 4.7246 0.1385 -0.8688 H 0 0 0 0 0 0 6.0588 1.8181 -1.2867 C 0 0 1 0 0 0 6.0322 2.7368 -1.8749 H 0 0 0 0 0 0 6.5254 2.1174 0.1493 C 0 0 1 0 0 0 7.4217 2.7399 0.1216 H 0 0 0 0 0 0 5.4283 2.8207 0.9636 C 0 0 0 0 0 0 4.2233 2.0641 0.8670 O 0 0 0 0 0 0 6.8560 0.9083 0.8152 O 0 0 0 0 0 0 7.0413 0.9423 -1.7999 O 0 0 0 0 0 0 4.1502 1.0890 -2.5970 O 0 0 0 0 0 0 -2.6033 3.6085 1.7040 Cl 0 0 0 0 0 0 2.1182 3.8449 0.5826 H 0 0 0 0 0 0 0.0069 4.7559 1.4568 H 0 0 0 0 0 0 -1.9892 1.0420 0.5968 H 0 0 0 0 0 0 0.1148 0.1037 -0.2962 H 0 0 0 0 0 0 2.4277 0.3348 -0.4885 H 0 0 0 0 0 0 5.2618 3.8336 0.5930 H 0 0 0 0 0 0 5.7199 2.9132 2.0106 H 0 0 0 0 0 0 6.0518 0.5791 1.1974 H 0 0 0 0 0 0 7.3325 0.4452 -1.0416 H 0 0 0 0 0 0 3.2078 1.1225 -2.5091 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03897442 > 8_S_17_7_10_9 > 10_S_20_8_12_11 > 12_R_19_10_14_13 > 14_R_18_12_16_15 > 7.13229 > 9.28967e-05 > 1 > 8_S_17_7_10_9 > 10_S_20_8_12_11 > 12_R_19_10_14_13 > 14_R_18_12_16_15 > 8_S_17_7_10_9 > 10_S_20_8_12_11 > 12_R_19_10_14_13 > 14_R_18_12_16_15 > ZINC03897442-797 $$$$ ZINC03903674 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 3.7091 1.6759 0.0143 C 0 0 0 0 0 0 5.0460 1.2499 0.1448 C 0 0 0 0 0 0 6.0667 2.2049 0.3073 C 0 0 0 0 0 0 5.7619 3.5778 0.3452 C 0 0 0 0 0 0 4.4245 4.0018 0.2125 C 0 0 0 0 0 0 3.3901 3.0547 0.0412 C 0 0 0 0 0 0 2.1200 3.4932 -0.0704 N 0 0 0 0 0 0 1.0060 3.0417 -0.7586 C 0 0 0 0 0 0 0.9199 1.9708 -1.4660 N 0 0 0 0 0 0 -0.3546 1.8592 -2.0028 C 0 0 0 0 0 0 -0.7474 0.9423 -2.7206 O 0 0 0 0 0 0 -1.3102 3.0050 -1.6344 C 0 0 0 0 0 0 -0.3916 4.1292 -0.5880 S 0 0 0 0 0 0 7.7707 1.6872 0.4929 S 0 0 0 0 0 0 7.8267 0.2198 0.4802 O 0 0 0 0 0 0 8.6281 2.4958 -0.3826 O 0 0 0 0 0 0 8.1267 2.1544 2.0866 N 0 0 0 0 0 0 2.9334 0.9332 -0.1089 H 0 0 0 0 0 0 5.2899 0.1979 0.1177 H 0 0 0 0 0 0 6.5622 4.2928 0.4715 H 0 0 0 0 0 0 4.2093 5.0603 0.2348 H 0 0 0 0 0 0 2.0160 4.4075 0.3410 H 0 0 0 0 0 0 -1.6500 3.5158 -2.5351 H 0 0 0 0 0 0 -2.1785 2.6151 -1.1035 H 0 0 0 0 0 0 7.6819 1.4960 2.7219 H 0 0 0 0 0 0 9.1376 2.1313 2.2004 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 M END > ZINC03903674 > -28.1429 > 0.000179487 > 1 > ZINC03903674-798 $$$$ ZINC03912408 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.1663 2.3498 -1.5204 C 0 0 0 0 0 0 3.6432 2.2035 -0.0841 C 0 0 0 0 0 0 2.3279 1.4323 -0.0167 C 0 0 0 0 0 0 1.0960 2.0279 -0.0246 C 0 0 0 0 0 0 -0.1023 1.3109 0.0432 N 0 0 0 0 0 0 0.0150 -0.0670 0.0972 N 0 3 0 0 0 0 -1.0269 -0.9918 0.1446 C 0 0 0 0 0 0 -0.5371 -2.2286 0.1778 N 0 0 0 0 0 0 0.7962 -2.0809 0.1234 N 0 0 0 0 0 0 1.1323 -0.7734 0.1168 C 0 0 0 0 0 0 2.4390 -0.0619 0.0903 C 0 0 0 0 0 0 3.4948 -0.6865 0.1846 O 0 0 0 0 0 0 1.6643 -3.2689 -0.0161 C 0 0 0 0 0 0 2.2478 -3.3718 -1.4354 C 0 0 0 0 0 0 2.0662 -2.4524 -2.2403 O 0 0 0 0 0 0 2.9417 -4.4750 -1.7396 N 0 0 0 0 0 0 3.4785 -4.6379 -3.0149 N 0 0 0 0 0 0 0.9033 3.5318 -0.1251 C 0 0 0 0 0 0 4.3684 1.3782 -1.9738 H 0 0 0 0 0 0 3.4556 2.8775 -2.1572 H 0 0 0 0 0 0 5.0998 2.9143 -1.5355 H 0 0 0 0 0 0 3.5197 3.1937 0.3545 H 0 0 0 0 0 0 4.3983 1.7133 0.5336 H 0 0 0 0 0 0 -2.0812 -0.7538 0.1494 H 0 0 0 0 0 0 -1.0212 1.7336 0.0076 H 0 0 0 0 0 0 2.4729 -3.1978 0.7131 H 0 0 0 0 0 0 1.0845 -4.1649 0.2135 H 0 0 0 0 0 0 3.0718 -5.2206 -1.0690 H 0 0 0 0 0 0 3.0133 -3.9792 -3.6411 H 0 0 0 0 0 0 4.4686 -4.3974 -3.0016 H 0 0 0 0 0 0 1.3184 4.0317 0.7518 H 0 0 0 0 0 0 1.4146 3.9256 -1.0055 H 0 0 0 0 0 0 -0.1463 3.8195 -0.2012 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 18 1 0 0 0 4 5 1 0 0 0 5 25 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 10 2 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M CHG 1 6 1 M END > ZINC03912408 > 44.9938 > 4.35009e-05 > 1 > ZINC03912408-799 $$$$ ZINC03912726 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.2632 1.3439 5.0907 C 0 0 0 0 0 0 -1.5975 1.0602 6.2018 N 0 0 0 0 0 0 -0.2771 0.8777 6.0928 C 0 0 0 0 0 0 0.4098 0.9763 4.8568 C 0 0 0 0 0 0 -0.4192 1.2778 3.7453 C 0 0 0 0 0 0 -1.7443 1.4619 3.8767 N 0 0 0 0 0 0 0.0554 1.4200 2.4850 N 0 0 0 0 0 0 -0.6973 1.6384 1.2530 C 0 0 2 0 0 0 -1.6367 1.0850 1.3179 H 0 0 0 0 0 0 0.0512 1.1227 0.0111 C 0 0 0 0 0 0 -0.6944 1.6228 -1.2308 C 0 0 0 0 0 0 -1.4125 3.2301 -0.7767 S 0 0 0 0 0 0 -0.6000 4.3027 -1.3625 O 0 0 0 0 0 0 -2.8650 3.1625 -0.9747 O 0 0 0 0 0 0 -1.0372 3.1125 1.0003 C 0 0 0 0 0 0 1.8749 0.7830 4.7346 N 0 3 0 0 0 0 2.5899 1.0772 5.6878 O 0 0 0 0 0 0 2.3215 0.3494 3.6752 O 0 5 0 0 0 0 0.2950 0.5769 7.2659 N 0 0 0 0 0 0 -3.3285 1.4925 5.1832 H 0 0 0 0 0 0 1.0277 1.1491 2.3745 H 0 0 0 0 0 0 0.1420 0.0358 0.0102 H 0 0 0 0 0 0 1.0625 1.5324 -0.0020 H 0 0 0 0 0 0 -0.0579 1.7542 -2.1043 H 0 0 0 0 0 0 -1.5271 0.9722 -1.4942 H 0 0 0 0 0 0 -0.1984 3.7799 1.1878 H 0 0 0 0 0 0 -1.9013 3.4578 1.5669 H 0 0 0 0 0 0 -0.2543 0.6862 8.1047 H 0 0 0 0 0 0 1.3000 0.6502 7.3661 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC03912726 > 8_R_7_15_10_9 > -92.0491 > 6.58511e-05 > 1 > 8_R_7_15_10_9 > 8_R_7_15_10_9 > ZINC03912726-800 $$$$ ZINC03921678 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.2409 1.2147 0.0128 C 0 0 0 0 0 0 1.0074 1.7334 0.0343 C 0 0 0 0 0 0 1.2674 3.0758 -0.2173 N 0 0 0 0 0 0 0.1764 3.9508 -0.4406 C 0 0 0 0 0 0 0.3357 5.1564 -0.6118 O 0 0 0 0 0 0 -1.0762 3.4091 -0.4707 N 0 0 0 0 0 0 -1.3179 2.1347 -0.2643 C 0 0 0 0 0 0 -2.5912 1.7285 -0.3149 N 0 0 0 0 0 0 2.6867 3.5965 -0.1116 C 0 0 1 0 0 0 3.3257 2.7177 -0.0079 H 0 0 0 0 0 0 3.1070 4.4789 -1.3070 C 0 0 0 0 0 0 3.0747 5.8493 -0.7052 C 0 0 1 0 0 0 2.4997 7.0708 -1.3964 C 0 0 0 0 0 0 3.3805 5.6352 0.7554 C 0 0 2 0 0 0 4.4562 5.4902 0.8779 H 0 0 0 0 0 0 2.7612 4.3890 1.0426 O 0 0 0 0 0 0 2.8947 6.7546 1.6824 C 0 0 0 0 0 0 3.6584 7.9145 1.3770 O 0 0 0 0 0 0 -0.3887 0.1605 0.1995 H 0 0 0 0 0 0 1.8188 1.0553 0.2549 H 0 0 0 0 0 0 -2.8510 0.7683 -0.1523 H 0 0 0 0 0 0 -3.2994 2.4236 -0.5017 H 0 0 0 0 0 0 4.1200 4.2085 -1.6073 H 0 0 0 0 0 0 2.4298 4.3690 -2.1559 H 0 0 0 0 0 0 2.1695 7.0001 -2.4310 H 0 0 0 0 0 0 2.1883 7.9424 -0.8247 H 0 0 0 0 0 0 1.8256 6.9412 1.5578 H 0 0 0 0 0 0 3.0550 6.4747 2.7254 H 0 0 0 0 0 0 3.5023 8.5495 2.0711 H 0 0 0 0 0 0 3.9290 6.8628 -1.2927 N 0 3 0 0 0 0 4.3843 6.6700 -2.1713 H 0 0 0 0 0 0 4.3474 7.4922 -0.6122 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 30 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 M CHG 1 30 1 M END > ZINC03921678 > 9_R_16_3_11_10 > 12_R_30_14_13_11 > 14_S_16_17_12_15 > -12.97 > 0.000144426 > 1 > 9_R_16_3_11_10 > 12_R_30_14_13_11 > 14_S_16_17_12_15 > 9_R_16_3_11_10 > 12_R_30_14_13_11 > 14_S_16_17_12_15 > ZINC03921678-801 $$$$ ZINC03923460 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.5541 0.6961 -0.4515 C 0 0 0 0 0 0 2.1033 0.7246 -0.3561 N 0 0 0 0 0 0 1.3307 1.8625 -0.5258 C 0 0 0 0 0 0 0.0214 1.5054 -0.3720 C 0 0 0 0 0 0 -0.0496 0.1137 -0.0661 C 0 0 0 0 0 0 1.2420 -0.3415 -0.0879 C 0 0 0 0 0 0 1.6711 -1.7165 0.1576 C 0 0 0 0 0 0 2.8394 -2.0502 0.3449 O 0 0 0 0 0 0 0.5725 -2.7814 0.0848 C 0 0 0 0 0 0 -0.8316 -2.2886 0.4687 C 0 0 0 0 0 0 -1.1723 -0.8031 0.2747 C 0 0 0 0 0 0 -2.3180 -0.3812 0.4170 O 0 0 0 0 0 0 -1.6534 -3.1543 0.9018 N 0 0 0 0 0 0 -1.1026 2.4240 -0.4829 C 0 0 0 0 0 0 -1.1768 3.5993 0.1478 N 0 0 0 0 0 0 -2.3483 4.3029 -0.1732 C 0 0 0 0 0 0 -3.1407 3.6541 -1.0841 C 0 0 0 0 0 0 -2.4587 2.1270 -1.5700 S 0 0 0 0 0 0 -2.6773 5.6259 0.4223 C 0 0 0 0 0 0 -3.6579 6.2957 0.1168 O 0 0 0 0 0 0 -1.8031 6.0193 1.3358 N 0 0 0 0 0 0 3.8643 -0.0257 -1.2077 H 0 0 0 0 0 0 3.9368 1.6783 -0.7301 H 0 0 0 0 0 0 3.9834 0.4147 0.5107 H 0 0 0 0 0 0 1.7699 2.8260 -0.7447 H 0 0 0 0 0 0 0.8573 -3.6063 0.7371 H 0 0 0 0 0 0 -1.2904 -4.0937 0.9613 H 0 0 0 0 0 0 0.5423 -3.1699 -0.9324 H 0 0 0 0 0 0 -4.0838 3.9964 -1.4833 H 0 0 0 0 0 0 -1.0390 5.3810 1.5081 H 0 0 0 0 0 0 -1.9260 6.8932 1.8144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 26 1 0 0 0 9 28 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 2 0 0 0 11 12 2 0 0 0 13 27 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC03923460 > 3.27587 > 0.000163715 > 1 > ZINC03923460-802 $$$$ ZINC03932418 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 1.7273 1.7607 -0.4328 C 0 0 0 0 0 0 0.4876 1.0391 -0.1434 N 0 0 2 0 0 0 -0.9074 1.9575 0.2368 S 0 0 0 0 0 0 -1.9424 0.9971 0.6388 O 0 0 0 0 0 0 -0.4761 3.0321 1.1420 O 0 0 0 0 0 0 -1.3644 2.6808 -1.3378 C 0 0 0 0 0 0 -1.6690 4.0524 -1.4172 C 0 0 0 0 0 0 -2.0033 4.6190 -2.6635 C 0 0 0 0 0 0 -2.0257 3.8215 -3.8277 C 0 0 0 0 0 0 -1.7074 2.4421 -3.7425 C 0 0 0 0 0 0 -1.3795 1.8769 -2.4917 C 0 0 0 0 0 0 -1.7175 1.5580 -4.9469 C 0 0 0 0 0 0 -0.6662 1.4193 -5.5802 O 0 0 0 0 0 0 -2.9452 0.9487 -5.1827 N 0 0 0 0 0 0 -3.1413 0.1837 -6.2030 C 0 0 0 0 0 0 -2.2508 -0.1632 -7.1901 N 0 0 0 0 0 0 -4.3780 -0.3788 -6.3680 N 0 0 0 0 0 0 -2.4427 4.5749 -5.3285 Cl 0 0 0 0 0 0 2.5192 1.0597 -0.6967 H 0 0 0 0 0 0 1.5820 2.4503 -1.2652 H 0 0 0 0 0 0 2.0435 2.3338 0.4403 H 0 0 0 0 0 0 0.6116 0.3358 0.5831 H 0 0 0 0 0 0 -1.6451 4.6591 -0.5234 H 0 0 0 0 0 0 -2.2423 5.6704 -2.7303 H 0 0 0 0 0 0 -1.1371 0.8269 -2.4130 H 0 0 0 0 0 0 -1.3032 0.2039 -7.1437 H 0 0 0 0 0 0 -2.4162 -0.7553 -7.9856 H 0 0 0 0 0 0 -5.1174 -0.1917 -5.7075 H 0 0 0 0 0 0 -4.6591 -0.9836 -7.1207 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC03932418 > -55.5751 > 9.00363e-05 > 1 > 2_R_3_1_22 > 2_R_3_1_22 > ZINC03932418-803 $$$$ ZINC03932424 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -3.5223 4.4008 -0.5478 C 0 0 0 0 0 0 -3.0887 2.9500 -0.4215 C 0 0 0 0 0 0 -1.8533 2.6733 0.2024 C 0 0 0 0 0 0 -1.3917 1.3493 0.3329 C 0 0 0 0 0 0 -2.1704 0.2918 -0.1710 C 0 0 0 0 0 0 -3.4061 0.5496 -0.7959 C 0 0 0 0 0 0 -3.8876 1.8838 -0.9178 C 0 0 0 0 0 0 -5.2302 2.1722 -1.5833 C 0 0 0 0 0 0 -4.3272 -0.8811 -1.4079 S 0 0 0 0 0 0 -4.9412 -0.5803 -2.7082 O 0 0 0 0 0 0 -3.5115 -2.0895 -1.2286 O 0 0 0 0 0 0 -5.5968 -1.0239 -0.2868 N 0 0 0 0 0 0 -0.0855 1.0604 1.0015 C 0 0 0 0 0 0 -0.0761 0.2667 1.9478 O 0 0 0 0 0 0 1.0035 1.6822 0.3995 N 0 0 0 0 0 0 2.2136 1.4689 0.7927 C 0 0 0 0 0 0 2.6468 0.6532 1.8099 N 0 0 0 0 0 0 3.2327 2.1145 0.1463 N 0 0 0 0 0 0 -4.3931 4.5952 0.0786 H 0 0 0 0 0 0 -2.7300 5.0821 -0.2364 H 0 0 0 0 0 0 -3.7719 4.6399 -1.5820 H 0 0 0 0 0 0 -1.2391 3.4773 0.5836 H 0 0 0 0 0 0 -1.8127 -0.7229 -0.0719 H 0 0 0 0 0 0 -5.9845 1.4448 -1.2869 H 0 0 0 0 0 0 -5.6370 3.1470 -1.3224 H 0 0 0 0 0 0 -5.1259 2.1294 -2.6678 H 0 0 0 0 0 0 -5.2095 -1.3587 0.5924 H 0 0 0 0 0 0 -6.2682 -1.6912 -0.6586 H 0 0 0 0 0 0 1.9547 0.1303 2.3418 H 0 0 0 0 0 0 3.5937 0.4852 2.1029 H 0 0 0 0 0 0 3.0372 2.7294 -0.6292 H 0 0 0 0 0 0 4.2139 2.0237 0.3468 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC03932424 > -58.7644 > 0.000170605 > 1 > ZINC03932424-804 $$$$ 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 > ZINC03939537-805 $$$$ ZINC03967009 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -3.2186 1.8823 0.0423 C 0 0 0 0 0 0 -1.9390 2.5000 -0.4465 C 0 0 0 0 0 0 -2.0004 3.6436 -1.0238 N 0 0 0 0 0 0 -0.7496 3.9814 -1.3465 N 0 0 0 0 0 0 0.1683 3.0909 -0.9941 C 0 0 0 0 0 0 1.3714 3.2348 -1.1887 O 0 0 0 0 0 0 -0.5698 2.0046 -0.3646 C 0 0 0 0 0 0 -0.1066 0.8403 0.1743 C 0 0 0 0 0 0 -1.0036 -0.2234 0.7988 C 0 0 0 0 0 0 1.3728 0.4527 0.2551 C 0 0 0 0 0 0 1.8854 0.5133 1.6971 C 0 0 0 0 0 0 2.1958 -0.5800 2.4512 C 0 0 0 0 0 0 2.6369 -0.6450 3.8397 C 0 0 0 0 0 0 2.8367 -1.8527 4.2224 N 0 0 0 0 0 0 2.5546 -2.6397 3.1813 N 0 0 0 0 0 0 2.1589 -1.9914 2.0937 C 0 0 0 0 0 0 1.8370 -2.5446 1.0466 O 0 0 0 0 0 0 2.8650 0.4605 4.8316 C 0 0 0 0 0 0 1.9796 1.9492 2.2026 C 0 0 0 0 0 0 -3.1210 1.5437 1.0730 H 0 0 0 0 0 0 -4.0399 2.5994 0.0153 H 0 0 0 0 0 0 -3.5039 1.0370 -0.5831 H 0 0 0 0 0 0 -0.5608 4.8562 -1.8118 H 0 0 0 0 0 0 -1.9252 -0.3724 0.2422 H 0 0 0 0 0 0 -0.5085 -1.1946 0.8030 H 0 0 0 0 0 0 -1.2372 0.0310 1.8326 H 0 0 0 0 0 0 1.4909 -0.5281 -0.1977 H 0 0 0 0 0 0 2.0121 1.0823 -0.3579 H 0 0 0 0 0 0 2.6397 -3.6417 3.2608 H 0 0 0 0 0 0 2.0190 1.1462 4.8548 H 0 0 0 0 0 0 2.9885 0.0671 5.8413 H 0 0 0 0 0 0 3.7677 1.0194 4.5873 H 0 0 0 0 0 0 1.0829 2.2187 2.7605 H 0 0 0 0 0 0 2.8582 2.1183 2.8196 H 0 0 0 0 0 0 2.0719 2.6479 1.3709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC03967009 > 29.8842 > 5.08321e-05 > 1 > ZINC03967009-806 $$$$ ZINC03968807 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -2.9522 2.1089 4.0516 C 0 0 0 0 0 0 -2.2597 1.3930 3.0391 O 0 0 0 0 0 0 -1.0931 0.7397 3.3788 C 0 0 0 0 0 0 -0.5861 0.6684 4.6990 C 0 0 0 0 0 0 0.6203 -0.0081 4.9915 C 0 0 0 0 0 0 1.3099 -0.6456 3.9333 C 0 0 0 0 0 0 0.8106 -0.5822 2.6190 C 0 0 0 0 0 0 -0.3888 0.1103 2.3308 C 0 0 0 0 0 0 -0.9329 0.2124 1.0686 O 0 0 0 0 0 0 -0.2409 -0.3800 -0.0281 C 0 0 0 0 0 0 -1.0152 -0.1151 -1.3222 C 0 0 0 0 0 0 -0.6198 -0.5843 -2.3890 O 0 0 0 0 0 0 -2.1190 0.6387 -1.2318 N 0 0 0 0 0 0 -2.8784 0.9418 -2.3617 N 0 0 0 0 0 0 2.9338 -1.6053 4.2245 Br 0 0 0 0 0 0 1.1317 -0.0928 6.3867 C 0 0 0 0 0 0 1.1533 0.7966 7.3000 N 0 0 0 0 0 0 0.7210 2.0635 6.7974 O 0 0 0 0 0 0 -3.8194 2.6028 3.6133 H 0 0 0 0 0 0 -3.3149 1.4416 4.8344 H 0 0 0 0 0 0 -2.3235 2.8817 4.4965 H 0 0 0 0 0 0 -1.1172 1.1278 5.5180 H 0 0 0 0 0 0 1.3752 -1.0797 1.8461 H 0 0 0 0 0 0 -0.1510 -1.4585 0.1089 H 0 0 0 0 0 0 0.7592 0.0438 -0.1297 H 0 0 0 0 0 0 -2.3918 1.0037 -0.3267 H 0 0 0 0 0 0 -2.2716 0.8393 -3.1763 H 0 0 0 0 0 0 -3.6216 0.2520 -2.4563 H 0 0 0 0 0 0 1.5436 -1.0718 6.6455 H 0 0 0 0 0 0 0.8957 2.6392 7.5299 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 30 1 0 0 0 M END > ZINC03968807 > 26.4777 > 0.000141557 > 1 > ZINC03968807-807 $$$$ ZINC03970323 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -5.1823 0.6225 0.0226 C 0 0 0 0 0 0 -4.7699 2.0668 0.0269 C 0 0 0 0 0 0 -5.5683 3.0770 0.0320 N 0 0 0 0 0 0 -4.8136 4.2060 0.0345 N 0 0 0 0 0 0 -3.4985 3.9676 0.0312 C 0 0 0 0 0 0 -2.5752 4.7840 0.0323 O 0 0 0 0 0 0 -3.3998 2.5038 0.0258 C 0 0 0 0 0 0 -2.3667 1.7221 0.0211 N 0 0 0 0 0 0 -1.1459 2.2559 0.0206 N 0 0 0 0 0 0 0.0183 1.4912 0.0157 C 0 0 0 0 0 0 1.3598 1.8259 0.0143 C 0 0 0 0 0 0 2.1326 0.6529 0.0087 N 0 0 0 0 0 0 1.2376 -0.3288 0.0069 C 0 0 0 0 0 0 -0.0241 0.1073 0.0109 N 0 0 0 0 0 0 -0.8591 -0.4577 0.0105 H 0 0 0 0 0 0 1.9629 3.1907 0.0180 C 0 0 0 0 0 0 1.3251 4.2384 0.0229 O 0 0 0 0 0 0 3.2864 3.1561 0.0153 N 0 0 0 0 0 0 -5.4527 5.5146 0.0404 C 0 0 0 0 0 0 -4.7961 0.1085 0.9029 H 0 0 0 0 0 0 -6.2681 0.5258 0.0243 H 0 0 0 0 0 0 -4.7995 0.1147 -0.8628 H 0 0 0 0 0 0 -1.0420 3.2780 0.0241 H 0 0 0 0 0 0 1.5052 -1.3757 0.0027 H 0 0 0 0 0 0 3.6775 2.2232 0.0113 H 0 0 0 0 0 0 3.8263 4.0016 0.0173 H 0 0 0 0 0 0 -6.5402 5.4325 0.0415 H 0 0 0 0 0 0 -5.1519 6.0780 0.9246 H 0 0 0 0 0 0 -5.1541 6.0849 -0.8401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC03970323 > 31.227 > 5.59489e-05 > 1 > ZINC03970323-808 $$$$ ZINC03970323 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -5.2423 0.6462 -0.0408 C 0 0 0 0 0 0 -4.7595 2.0682 -0.0123 C 0 0 0 0 0 0 -5.5078 3.1154 -0.0175 N 0 0 0 0 0 0 -4.7033 4.2091 0.0162 N 0 0 0 0 0 0 -3.4019 3.9091 0.0397 C 0 0 0 0 0 0 -2.4345 4.6741 0.0593 O 0 0 0 0 0 0 -3.3700 2.4415 0.0255 C 0 0 0 0 0 0 -2.3602 1.6214 0.0386 N 0 0 0 0 0 0 -1.1229 2.1238 0.0925 N 0 0 0 0 0 0 -0.0010 1.3831 0.0839 C 0 0 0 0 0 0 1.3140 1.7746 0.1195 C 0 0 0 0 0 0 1.2529 -0.4400 0.0391 C 0 0 0 0 0 0 -0.0115 0.0188 0.0243 N 0 0 0 0 0 0 -0.8613 -0.5342 -0.0110 H 0 0 0 0 0 0 1.8640 3.1706 0.2205 C 0 0 0 0 0 0 1.1841 4.0859 0.6558 O 0 0 0 0 0 0 3.1046 3.3836 -0.2157 N 0 0 0 0 0 0 -5.2850 5.5450 0.0105 C 0 0 0 0 0 0 -4.9056 0.1046 0.8431 H 0 0 0 0 0 0 -6.3319 0.6059 -0.0629 H 0 0 0 0 0 0 -4.8704 0.1279 -0.9246 H 0 0 0 0 0 0 -1.0124 3.1473 0.1619 H 0 0 0 0 0 0 1.5514 -1.4770 0.0203 H 0 0 0 0 0 0 3.6623 2.7063 -0.7043 H 0 0 0 0 0 0 3.4282 4.3403 -0.1438 H 0 0 0 0 0 0 -6.3691 5.5127 0.1273 H 0 0 0 0 0 0 -4.8749 6.1436 0.8253 H 0 0 0 0 0 0 -5.0580 6.0526 -0.9277 H 0 0 0 0 0 0 2.0681 0.6314 0.1025 N 0 3 0 0 0 0 3.0769 0.6072 0.1865 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 13 1 0 0 0 10 11 2 0 0 0 11 15 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 29 2 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC03970323 > 80.0173 > 0.000119257 > 1 > ZINC03970323-809 $$$$ ZINC03970323 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -5.2018 0.6389 0.0987 C 0 0 0 0 0 0 -4.7741 2.0785 0.0718 C 0 0 0 0 0 0 -5.5598 3.0990 0.0821 N 0 0 0 0 0 0 -4.7909 4.2182 0.0487 N 0 0 0 0 0 0 -3.4790 3.9634 0.0177 C 0 0 0 0 0 0 -2.5468 4.7706 -0.0091 O 0 0 0 0 0 0 -3.3996 2.4979 0.0297 C 0 0 0 0 0 0 -2.3809 1.7016 0.0110 N 0 0 0 0 0 0 -1.1489 2.2042 -0.0395 N 0 0 0 0 0 0 0.0053 1.4098 -0.0558 C 0 0 0 0 0 0 1.3206 1.8327 -0.1012 C 0 0 0 0 0 0 2.0753 0.6683 -0.1178 N 0 0 0 0 0 0 1.2287 -0.3616 -0.0658 C 0 0 0 0 0 0 -0.0409 0.0118 -0.0180 N 0 0 0 0 0 0 3.0739 0.6087 -0.2229 H 0 0 0 0 0 0 1.9790 3.1526 -0.1603 C 0 0 0 0 0 0 1.3832 4.1494 -0.5428 O 0 0 0 0 0 0 3.2341 3.2360 0.2704 N 0 0 0 0 0 0 -5.4137 5.5345 0.0538 C 0 0 0 0 0 0 -4.7959 0.1333 0.9752 H 0 0 0 0 0 0 -6.2878 0.5521 0.1291 H 0 0 0 0 0 0 -4.8438 0.1146 -0.7876 H 0 0 0 0 0 0 -1.0074 3.2156 -0.0954 H 0 0 0 0 0 0 1.5405 -1.3962 -0.0766 H 0 0 0 0 0 0 3.6873 2.4595 0.7155 H 0 0 0 0 0 0 3.6555 4.1516 0.2499 H 0 0 0 0 0 0 -6.5021 5.4655 0.0537 H 0 0 0 0 0 0 -5.1064 6.0938 0.9382 H 0 0 0 0 0 0 -5.1074 6.1007 -0.8267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 24 1 0 0 0 13 14 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC03970323 > 16.4288 > 0.000147916 > 1 > ZINC03970323-810 $$$$ ZINC03971140 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -1.4287 2.0427 0.4916 C 0 0 0 0 0 0 -0.1402 1.2989 0.2145 C 0 0 0 0 0 0 -0.0344 0.2365 -0.5953 C 0 0 0 0 0 0 1.2484 -0.3990 -0.7800 C 0 0 0 0 0 0 2.3632 0.1637 -0.2317 C 0 0 0 0 0 0 2.2193 1.3352 0.7160 C 0 0 0 0 0 0 3.1496 1.9075 1.2846 O 0 0 0 0 0 0 0.9430 1.8212 0.8790 O 0 0 0 0 0 0 3.7142 -0.4670 -0.1764 C 0 0 0 0 0 0 4.3060 -1.0461 -1.1729 N 0 0 0 0 0 0 3.7556 -1.0375 -2.4149 N 0 0 0 0 0 0 4.3532 -1.4714 -3.5463 C 0 0 0 0 0 0 3.6043 -1.5328 -5.0131 S 0 0 0 0 0 0 5.6285 -1.8461 -3.3607 N 0 0 0 0 0 0 4.6106 -0.4760 1.0424 C 0 0 0 0 0 0 1.2600 -1.5702 -1.4345 O 0 0 0 0 0 0 -1.2572 2.8730 1.1776 H 0 0 0 0 0 0 -1.8427 2.4452 -0.4333 H 0 0 0 0 0 0 -2.1653 1.3760 0.9405 H 0 0 0 0 0 0 -0.9149 -0.1299 -1.1048 H 0 0 0 0 0 0 2.7780 -0.7651 -2.4504 H 0 0 0 0 0 0 6.0098 -1.7844 -2.4296 H 0 0 0 0 0 0 6.1566 -2.1832 -4.1500 H 0 0 0 0 0 0 5.2469 -1.3619 1.0699 H 0 0 0 0 0 0 5.2634 0.3974 1.0524 H 0 0 0 0 0 0 4.0301 -0.4829 1.9649 H 0 0 0 0 0 0 0.3689 -1.8035 -1.6541 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 22 1 0 0 0 14 23 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 M END > ZINC03971140 > -0.286081 > 6.77974e-05 > 1 > ZINC03971140-811 $$$$ ZINC03972354 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -6.8535 9.8168 -0.5655 C 0 0 0 0 0 0 -6.1661 8.4503 -0.4958 C 0 0 0 0 0 0 -4.7640 8.6367 -0.4039 O 0 0 0 0 0 0 -3.9627 7.5540 -0.3312 C 0 0 0 0 0 0 -4.3594 6.3891 -0.3383 O 0 0 0 0 0 0 -2.5478 7.9059 -0.2412 C 0 0 0 0 0 0 -1.3930 7.1555 -0.1502 C 0 0 0 0 0 0 -0.2881 8.0102 -0.0898 N 0 0 0 0 0 0 -0.8027 9.2306 -0.1454 C 0 0 0 0 0 0 -2.1335 9.2292 -0.2356 N 0 0 0 0 0 0 -2.7418 10.0317 -0.2905 H 0 0 0 0 0 0 -1.2752 5.7581 -0.1185 N 0 0 0 0 0 0 -0.1032 5.1213 -0.0283 N 0 0 0 0 0 0 -0.0070 3.8260 0.0002 C 0 0 0 0 0 0 1.3601 3.2158 0.1032 C 0 0 0 0 0 0 2.3955 3.8815 0.1621 O 0 0 0 0 0 0 1.4240 1.8699 0.1304 N 0 0 0 0 0 0 0.3896 1.0102 0.0748 C 0 0 0 0 0 0 0.5618 -0.2007 0.1071 O 0 0 0 0 0 0 -0.8445 1.5408 -0.0178 N 0 0 0 0 0 0 -1.1587 2.8500 -0.0613 C 0 0 0 0 0 0 -2.3407 3.1967 -0.1473 O 0 0 0 0 0 0 -6.6390 10.4101 0.3235 H 0 0 0 0 0 0 -6.5196 10.3802 -1.4370 H 0 0 0 0 0 0 -7.9352 9.7018 -0.6369 H 0 0 0 0 0 0 -6.4042 7.8630 -1.3840 H 0 0 0 0 0 0 -6.5232 7.8928 0.3715 H 0 0 0 0 0 0 -0.2026 10.1288 -0.1200 H 0 0 0 0 0 0 -2.1508 5.2347 -0.1690 H 0 0 0 0 0 0 2.3462 1.4701 0.1997 H 0 0 0 0 0 0 -1.6142 0.8920 -0.0590 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 22 2 0 0 0 M END > ZINC03972354 > -13.148 > 7.55179e-05 > 1 > ZINC03972354-812 $$$$ ZINC03972354 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -6.8386 9.8130 -0.5630 C 0 0 0 0 0 0 -6.1572 8.4438 -0.4928 C 0 0 0 0 0 0 -4.7505 8.6231 -0.4043 O 0 0 0 0 0 0 -3.9555 7.5393 -0.3320 C 0 0 0 0 0 0 -4.3513 6.3769 -0.3360 O 0 0 0 0 0 0 -2.5254 7.9171 -0.2458 C 0 0 0 0 0 0 -1.4151 7.1217 -0.1583 C 0 0 0 0 0 0 -0.7378 9.2302 -0.1538 C 0 0 0 0 0 0 -2.0815 9.2136 -0.2412 N 0 0 0 0 0 0 -2.6975 10.0193 -0.2965 H 0 0 0 0 0 0 -1.3116 5.7816 -0.1264 N 0 0 0 0 0 0 -0.1365 5.1459 -0.0377 N 0 0 0 0 0 0 -0.0290 3.8462 -0.0062 C 0 0 0 0 0 0 1.3455 3.2578 0.0946 C 0 0 0 0 0 0 2.3553 3.9639 0.1472 O 0 0 0 0 0 0 1.4312 1.9140 0.1254 N 0 0 0 0 0 0 0.4072 1.0387 0.0750 C 0 0 0 0 0 0 0.5968 -0.1676 0.1101 O 0 0 0 0 0 0 -0.8360 1.5524 -0.0158 N 0 0 0 0 0 0 -1.1678 2.8567 -0.0620 C 0 0 0 0 0 0 -2.3485 3.2082 -0.1457 O 0 0 0 0 0 0 -6.6255 10.4088 0.3248 H 0 0 0 0 0 0 -6.5104 10.3756 -1.4373 H 0 0 0 0 0 0 -7.9212 9.7002 -0.6316 H 0 0 0 0 0 0 -6.4028 7.8567 -1.3794 H 0 0 0 0 0 0 -6.5174 7.8897 0.3757 H 0 0 0 0 0 0 -0.1040 10.1034 -0.1288 H 0 0 0 0 0 0 -2.1839 5.2392 -0.1731 H 0 0 0 0 0 0 2.3565 1.5180 0.1933 H 0 0 0 0 0 0 -1.5926 0.8861 -0.0527 H 0 0 0 0 0 0 -0.3295 7.9496 -0.1030 N 0 3 0 0 0 0 0.6264 7.6138 -0.0343 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 9 1 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 31 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC03972354 > 29.9194 > 9.29009e-05 > 1 > ZINC03972354-813 $$$$ ZINC03972354 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -6.8968 9.7399 -0.5588 C 0 0 0 0 0 0 -6.1651 8.3977 -0.4876 C 0 0 0 0 0 0 -4.7721 8.6355 -0.3996 O 0 0 0 0 0 0 -3.9198 7.5941 -0.3255 C 0 0 0 0 0 0 -4.3002 6.4195 -0.3306 O 0 0 0 0 0 0 -2.5164 8.0074 -0.2399 C 0 0 0 0 0 0 -1.4260 7.1564 -0.1533 C 0 0 0 0 0 0 -0.3062 7.9685 -0.0932 N 0 0 0 0 0 0 -0.7352 9.2310 -0.1432 C 0 0 0 0 0 0 -2.0555 9.3326 -0.2321 N 0 0 0 0 0 0 0.6505 7.6532 -0.0247 H 0 0 0 0 0 0 -1.3150 5.7677 -0.1223 N 0 0 0 0 0 0 -0.1411 5.1362 -0.0339 N 0 0 0 0 0 0 -0.0411 3.8402 -0.0052 C 0 0 0 0 0 0 1.3294 3.2437 0.0955 C 0 0 0 0 0 0 2.3529 3.9292 0.1514 O 0 0 0 0 0 0 1.4066 1.8987 0.1236 N 0 0 0 0 0 0 0.3786 1.0298 0.0706 C 0 0 0 0 0 0 0.5623 -0.1790 0.1034 O 0 0 0 0 0 0 -0.8604 1.5506 -0.0202 N 0 0 0 0 0 0 -1.1852 2.8572 -0.0639 C 0 0 0 0 0 0 -2.3670 3.2001 -0.1479 O 0 0 0 0 0 0 -6.6953 10.3412 0.3279 H 0 0 0 0 0 0 -6.5791 10.3111 -1.4313 H 0 0 0 0 0 0 -7.9743 9.5918 -0.6275 H 0 0 0 0 0 0 -6.3840 7.8008 -1.3742 H 0 0 0 0 0 0 -6.5001 7.8309 0.3824 H 0 0 0 0 0 0 -0.0754 10.0863 -0.1142 H 0 0 0 0 0 0 -2.1967 5.2429 -0.1715 H 0 0 0 0 0 0 2.3311 1.5032 0.1914 H 0 0 0 0 0 0 -1.6253 0.8953 -0.0595 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 28 1 0 0 0 9 10 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 22 2 0 0 0 M END > ZINC03972354 > 16.7646 > 7.28508e-05 > 1 > ZINC03972354-814 $$$$ ZINC03972462 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 2.3545 0.7766 1.0152 C 0 0 0 0 0 0 3.6710 1.2730 1.0629 C 0 0 0 0 0 0 4.1428 2.2016 0.1036 C 0 0 0 0 0 0 3.2627 2.6026 -0.9363 C 0 0 0 0 0 0 1.9431 2.1040 -0.9819 C 0 0 0 0 0 0 1.4872 1.1965 -0.0086 C 0 0 0 0 0 0 0.2085 0.7263 -0.0710 O 0 0 0 0 0 0 3.6639 3.4772 -1.9107 O 0 0 0 0 0 0 5.5471 2.7092 0.1468 C 0 0 0 0 0 0 6.2812 3.0371 1.1412 N 0 0 0 0 0 0 5.6659 3.0520 2.4266 N 0 0 0 0 0 0 6.1322 4.0170 3.1451 C 0 0 0 0 0 0 5.6505 4.1880 4.4249 N 0 0 0 0 0 0 6.1325 5.1873 5.1648 C 0 0 0 0 0 0 5.7651 5.4184 6.3129 O 0 0 0 0 0 0 7.1873 6.0328 4.4691 C 0 0 0 0 0 0 7.3729 5.3094 2.8347 S 0 0 0 0 0 0 2.0274 0.0730 1.7666 H 0 0 0 0 0 0 4.3310 0.9286 1.8454 H 0 0 0 0 0 0 1.2662 2.4101 -1.7658 H 0 0 0 0 0 0 -0.0149 0.1252 0.6232 H 0 0 0 0 0 0 2.9834 3.6974 -2.5289 H 0 0 0 0 0 0 5.9966 2.8128 -0.8444 H 0 0 0 0 0 0 4.9484 3.5698 4.7942 H 0 0 0 0 0 0 6.8583 7.0691 4.3970 H 0 0 0 0 0 0 8.1284 5.9940 5.0169 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 21 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 M END > ZINC03972462 > 0.141599 > 0.000159678 > 1 > ZINC03972462-815 $$$$ ZINC03973833 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 -5.6318 2.2620 -1.9522 C 0 0 0 0 0 0 -6.2686 2.6030 -0.6389 C 0 0 0 0 0 0 -5.7793 3.4359 0.4140 C 0 0 0 0 0 0 -6.6768 3.5137 1.3654 N 0 0 0 0 0 0 -7.7335 2.6967 0.9417 O 0 0 0 0 0 0 -7.4502 2.1396 -0.3130 N 0 0 0 0 0 0 -4.4773 4.1312 0.3817 C 0 0 0 0 0 0 -4.3784 5.4253 0.7395 C 0 0 0 0 0 0 -3.3710 3.3470 0.0259 N 0 0 0 0 0 0 -2.1121 3.8762 -0.0208 N 0 0 0 0 0 0 -1.1855 3.0637 -0.4229 C 0 0 0 0 0 0 -1.4185 1.7794 -0.9033 N 0 0 0 0 0 0 -0.3786 1.0391 -1.2876 C 0 0 0 0 0 0 -0.4938 -0.0934 -1.7443 O 0 0 0 0 0 0 0.9706 1.7172 -1.1268 C 0 0 0 0 0 0 0.5970 3.3603 -0.5023 S 0 0 0 0 0 0 -4.9792 1.3949 -1.8595 H 0 0 0 0 0 0 -6.3827 2.0302 -2.7080 H 0 0 0 0 0 0 -5.0366 3.0930 -2.3317 H 0 0 0 0 0 0 -5.2542 5.9854 1.0337 H 0 0 0 0 0 0 -3.4334 5.9478 0.7487 H 0 0 0 0 0 0 -3.4498 2.3371 0.0455 H 0 0 0 0 0 0 -2.3448 1.4215 -1.0379 H 0 0 0 0 0 0 1.5907 1.1671 -0.4194 H 0 0 0 0 0 0 1.4872 1.7753 -2.0846 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 20 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 M END > ZINC03973833 > -8.129 > 0.000124185 > 1 > ZINC03973833-816 $$$$ ZINC03973835 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 -4.3360 0.4258 -1.6658 C 0 0 0 0 0 0 -5.0481 1.0151 -0.4853 C 0 0 0 0 0 0 -4.6318 2.0599 0.3984 C 0 0 0 0 0 0 -5.5863 2.3070 1.2622 N 0 0 0 0 0 0 -6.6039 1.3924 0.9607 O 0 0 0 0 0 0 -6.2400 0.5979 -0.1348 N 0 0 0 0 0 0 -3.3438 2.7794 0.2953 C 0 0 0 0 0 0 -3.2735 4.1058 0.5158 C 0 0 0 0 0 0 -2.2158 1.9940 0.0232 N 0 0 0 0 0 0 -0.9798 2.5314 -0.1290 N 0 0 0 0 0 0 -0.0952 1.6138 -0.3220 C 0 0 0 0 0 0 1.2231 1.9712 -0.4923 N 0 0 0 0 0 0 2.1280 1.0115 -0.6913 C 0 0 0 0 0 0 3.3239 1.2296 -0.8551 O 0 0 0 0 0 0 1.5561 -0.3978 -0.7016 C 0 0 0 0 0 0 -0.2112 -0.1971 -0.4332 S 0 0 0 0 0 0 -3.6143 -0.3283 -1.3538 H 0 0 0 0 0 0 -5.0345 -0.0514 -2.3537 H 0 0 0 0 0 0 -3.8012 1.1921 -2.2273 H 0 0 0 0 0 0 -4.1614 4.6755 0.7491 H 0 0 0 0 0 0 -2.3396 4.6456 0.4706 H 0 0 0 0 0 0 -2.2753 0.9786 0.0208 H 0 0 0 0 0 0 1.4994 2.9390 -0.4650 H 0 0 0 0 0 0 2.0027 -0.9942 0.0937 H 0 0 0 0 0 0 1.7501 -0.8797 -1.6597 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 20 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 M END > ZINC03973835 > -13.9743 > 5.78066e-05 > 1 > ZINC03973835-817 $$$$ ZINC03977107 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -0.0793 1.3314 0.0757 C 0 0 0 0 0 0 -0.1888 -0.0334 -0.2905 O 0 0 0 0 0 0 0.8141 -0.6060 -0.9626 C 0 0 0 0 0 0 1.8646 -0.0563 -1.2902 O 0 0 0 0 0 0 0.5484 -2.0779 -1.2645 C 0 0 0 0 0 0 1.3254 -2.6084 -2.4936 C 0 0 1 0 0 0 2.3504 -2.2346 -2.5075 H 0 0 0 0 0 0 1.3728 -4.1366 -2.5135 C 0 0 0 0 0 0 1.9999 -4.9455 -1.7194 N 0 0 0 0 0 0 2.7547 -4.2907 -0.7870 N 0 0 0 0 0 0 3.3994 -4.8828 0.2420 C 0 0 0 0 0 0 4.2468 -4.0503 1.3805 S 0 0 0 0 0 0 3.2742 -6.2182 0.2457 N 0 0 0 0 0 0 0.6149 -4.6018 -3.5662 N 0 0 0 0 0 0 0.1028 -3.7153 -4.4823 C 0 0 0 0 0 0 -0.5504 -3.9900 -5.4816 O 0 0 0 0 0 0 0.5322 -2.0428 -4.0190 S 0 0 0 0 0 0 0.7817 1.4916 0.7261 H 0 0 0 0 0 0 0.0298 1.9631 -0.8070 H 0 0 0 0 0 0 -0.9746 1.6462 0.6116 H 0 0 0 0 0 0 0.8171 -2.6311 -0.3651 H 0 0 0 0 0 0 -0.5225 -2.2279 -1.4044 H 0 0 0 0 0 0 2.8234 -3.2824 -0.8566 H 0 0 0 0 0 0 2.7413 -6.6470 -0.4951 H 0 0 0 0 0 0 3.7261 -6.7486 0.9746 H 0 0 0 0 0 0 0.4741 -5.5829 -3.7425 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M END > ZINC03977107 > 6_S_17_8_5_7 > -69.6662 > 3.85e-05 > 1 > 6_S_17_8_5_7 > 6_S_17_8_5_7 > ZINC03977107-818 $$$$ ZINC03977108 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -5.4834 6.8825 2.1852 C 0 0 0 0 0 0 -4.1460 6.4139 2.2088 O 0 0 0 0 0 0 -3.5546 6.0852 1.0567 C 0 0 0 0 0 0 -4.0758 6.1319 -0.0565 O 0 0 0 0 0 0 -2.1269 5.5847 1.2560 C 0 0 0 0 0 0 -1.2274 5.7652 0.0093 C 0 0 2 0 0 0 -1.7621 5.5102 -0.9069 H 0 0 0 0 0 0 0.0275 4.8952 0.0894 C 0 0 0 0 0 0 0.1334 3.6055 0.0270 N 0 0 0 0 0 0 -1.0644 2.9875 -0.1993 N 0 0 0 0 0 0 -1.2632 1.6515 -0.1754 C 0 0 0 0 0 0 -2.7358 0.9500 -0.3910 S 0 0 0 0 0 0 -0.1395 0.9541 0.0479 N 0 0 0 0 0 0 1.1330 5.7037 0.2407 N 0 0 0 0 0 0 1.0007 7.0671 0.1358 C 0 0 0 0 0 0 1.8979 7.8980 0.2086 O 0 0 0 0 0 0 -0.7135 7.4944 -0.1384 S 0 0 0 0 0 0 -5.5664 7.7912 1.5874 H 0 0 0 0 0 0 -6.1520 6.1290 1.7665 H 0 0 0 0 0 0 -5.8167 7.1089 3.1978 H 0 0 0 0 0 0 -2.2038 4.5336 1.5321 H 0 0 0 0 0 0 -1.6852 6.0923 2.1139 H 0 0 0 0 0 0 -1.8720 3.5718 -0.3799 H 0 0 0 0 0 0 -0.1881 -0.0527 0.0784 H 0 0 0 0 0 0 0.7218 1.4656 0.1627 H 0 0 0 0 0 0 2.0633 5.3362 0.3553 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M END > ZINC03977108 > 6_R_17_8_5_7 > -69.6662 > 8.25845e-05 > 1 > 6_R_17_8_5_7 > 6_R_17_8_5_7 > ZINC03977108-819 $$$$ ZINC03977677 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.1957 1.4950 1.6132 C 0 0 0 0 0 0 -0.6978 1.7121 1.3371 C 0 0 0 0 0 0 0.1418 1.2607 2.5410 C 0 0 0 0 0 0 -0.2173 1.0136 0.0452 C 0 0 0 0 0 0 -0.9207 1.4840 -1.1519 N 0 0 0 0 0 0 -1.9790 0.7971 -1.7743 C 0 0 0 0 0 0 -2.5816 -0.4155 -1.3830 C 0 0 0 0 0 0 -3.6506 -0.9078 -2.1600 C 0 0 0 0 0 0 -4.0986 -0.1929 -3.2937 C 0 0 0 0 0 0 -3.4830 1.0222 -3.6665 C 0 0 0 0 0 0 -2.4066 1.5103 -2.8916 C 0 0 0 0 0 0 -1.5621 2.7299 -2.9961 C 0 0 0 0 0 0 -1.5292 3.7107 -3.8268 N 0 0 0 0 0 0 -2.3538 3.7062 -4.9337 C 0 0 0 0 0 0 -3.4182 4.3136 -4.9980 O 0 0 0 0 0 0 -1.9234 2.9856 -5.9877 N 0 0 0 0 0 0 -0.6513 2.4090 -6.0510 N 0 0 0 0 0 0 -0.6250 2.6218 -1.8123 C 0 0 0 0 0 0 0.2619 3.4300 -1.5258 O 0 0 0 0 0 0 -2.8169 1.9005 0.8142 H 0 0 0 0 0 0 -2.4331 0.4359 1.7158 H 0 0 0 0 0 0 -2.4999 1.9923 2.5349 H 0 0 0 0 0 0 -0.5369 2.7856 1.2184 H 0 0 0 0 0 0 1.2016 1.4623 2.3798 H 0 0 0 0 0 0 -0.1537 1.7890 3.4482 H 0 0 0 0 0 0 0.0311 0.1921 2.7280 H 0 0 0 0 0 0 -0.3073 -0.0678 0.1400 H 0 0 0 0 0 0 0.8498 1.2011 -0.0912 H 0 0 0 0 0 0 -2.2511 -0.9599 -0.5108 H 0 0 0 0 0 0 -4.1336 -1.8345 -1.8840 H 0 0 0 0 0 0 -4.9220 -0.5771 -3.8789 H 0 0 0 0 0 0 -3.8492 1.5531 -4.5309 H 0 0 0 0 0 0 -2.4976 2.9572 -6.8203 H 0 0 0 0 0 0 -0.1632 2.7619 -6.8723 H 0 0 0 0 0 0 -0.1304 2.7217 -5.2313 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 18 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 M END > ZINC03977677 > 44.4498 > 5.7503e-05 > 1 > ZINC03977677-820 $$$$ ZINC03983430 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -2.2728 4.1294 -0.4210 C 0 0 0 0 0 0 -3.3930 3.3076 -0.1267 C 0 0 0 0 0 0 -4.6406 3.9134 0.2104 C 0 0 0 0 0 0 -4.7613 5.3206 0.2826 C 0 0 0 0 0 0 -3.6277 6.0979 0.0049 C 0 0 0 0 0 0 -2.4253 5.5208 -0.3383 C 0 0 0 0 0 0 -1.5033 6.4892 -0.5641 O 0 0 0 0 0 0 -2.1639 7.7095 -0.3422 C 0 0 0 0 0 0 -3.4993 7.4485 0.0090 O 0 0 0 0 0 0 -6.0432 2.9605 0.5562 Cl 0 0 0 0 0 0 -3.2738 1.8357 -0.2100 C 0 0 0 0 0 0 -2.3281 1.1132 0.2893 N 0 0 0 0 0 0 -1.3783 1.6799 1.0793 N 0 0 0 0 0 0 -0.3271 1.0322 1.6085 C 0 0 0 0 0 0 -0.1103 -0.1677 1.4249 O 0 0 0 0 0 0 0.5572 1.9080 2.4405 C 0 0 0 0 0 0 1.7302 1.5322 3.1697 C 0 0 0 0 0 0 2.2523 2.5614 3.7817 N 0 0 0 0 0 0 1.4116 3.6316 3.4507 O 0 0 0 0 0 0 0.3684 3.1995 2.6174 N 0 0 0 0 0 0 2.3188 0.2656 3.2763 N 0 0 0 0 0 0 -1.3224 3.7083 -0.7158 H 0 0 0 0 0 0 -5.6997 5.7865 0.5442 H 0 0 0 0 0 0 -1.6710 8.2515 0.4662 H 0 0 0 0 0 0 -2.1341 8.3138 -1.2500 H 0 0 0 0 0 0 -4.0710 1.3132 -0.7404 H 0 0 0 0 0 0 -1.4818 2.6632 1.2884 H 0 0 0 0 0 0 1.9213 -0.5303 2.7921 H 0 0 0 0 0 0 3.1585 0.1224 3.8157 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 11 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 28 1 0 0 0 21 29 1 0 0 0 M END > ZINC03983430 > 50.6817 > 0.000164058 > 1 > ZINC03983430-821 $$$$ ZINC03983760 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -5.1652 1.1755 -2.3748 C 0 0 0 0 0 0 -4.0484 0.9243 -1.4764 N 0 0 0 0 0 0 -3.1080 1.8841 -1.1737 C 0 0 0 0 0 0 -3.0858 3.0350 -1.6129 O 0 0 0 0 0 0 -2.2110 1.3341 -0.3257 O 0 0 0 0 0 0 -1.2374 2.2641 0.0886 N 0 0 0 0 0 0 -0.1963 1.6811 0.5891 C 0 0 0 0 0 0 0.9176 2.5625 1.0314 C 0 0 0 0 0 0 1.3313 3.7643 0.3691 C 0 0 0 0 0 0 2.3411 4.3067 0.9958 N 0 0 0 0 0 0 2.5860 3.4530 2.0817 O 0 0 0 0 0 0 1.6859 2.3751 2.0796 N 0 0 0 0 0 0 0.8122 4.3549 -0.7930 N 0 0 0 0 0 0 0.0499 0.3176 0.7382 N 0 0 0 0 0 0 0.3406 -0.4868 -0.4466 C 0 0 0 0 0 0 0.9635 -1.8418 -0.0737 C 0 0 0 0 0 0 0.1267 -2.5075 0.8626 O 0 0 0 0 0 0 0.0197 -1.7725 2.0745 C 0 0 0 0 0 0 -0.6441 -0.4145 1.7950 C 0 0 0 0 0 0 -5.7849 0.2841 -2.4724 H 0 0 0 0 0 0 -5.7882 1.9876 -1.9964 H 0 0 0 0 0 0 -4.8064 1.4554 -3.3665 H 0 0 0 0 0 0 -3.9316 0.0262 -1.0346 H 0 0 0 0 0 0 -0.1191 4.0912 -1.0936 H 0 0 0 0 0 0 1.0875 5.3021 -1.0034 H 0 0 0 0 0 0 -0.5851 -0.6536 -0.9989 H 0 0 0 0 0 0 1.0119 0.0560 -1.1141 H 0 0 0 0 0 0 1.9647 -1.7096 0.3404 H 0 0 0 0 0 0 1.0684 -2.4637 -0.9630 H 0 0 0 0 0 0 1.0050 -1.6387 2.5246 H 0 0 0 0 0 0 -0.5783 -2.3428 2.7857 H 0 0 0 0 0 0 -0.6652 0.1792 2.7104 H 0 0 0 0 0 0 -1.6814 -0.5707 1.4962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03983760 > 27.0773 > 5.46339e-05 > 1 > ZINC03983760-822 $$$$ ZINC03987705 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.3213 5.1143 2.2197 C 0 0 0 0 0 0 0.5667 3.7085 1.7902 C 0 0 0 0 0 0 0.2165 2.4880 2.2943 C 0 0 0 0 0 0 0.7816 1.5173 1.4199 C 0 0 0 0 0 0 1.4379 2.2082 0.4388 C 0 0 0 0 0 0 1.3024 3.5517 0.6573 O 0 0 0 0 0 0 2.2030 1.7183 -0.6967 C 0 0 0 0 0 0 2.7698 2.4061 -1.6310 N 0 0 0 0 0 0 2.6368 3.7533 -1.6425 N 0 0 0 0 0 0 3.3214 4.5856 -2.4396 C 0 0 0 0 0 0 4.1593 4.2150 -3.2602 O 0 0 0 0 0 0 3.0501 6.0753 -2.2659 C 0 0 0 0 0 0 3.4119 6.4963 -0.9284 N 0 0 0 0 0 0 4.5910 6.5290 -0.2964 C 0 0 0 0 0 0 4.4645 6.9796 0.9380 N 0 0 0 0 0 0 3.1077 7.2329 1.0496 N 0 0 0 0 0 0 2.4773 6.9476 -0.0552 N 0 0 0 0 0 0 5.7701 6.1228 -0.8919 N 0 0 0 0 0 0 1.2241 5.5479 2.6509 H 0 0 0 0 0 0 0.0237 5.7346 1.3741 H 0 0 0 0 0 0 -0.4683 5.1633 2.9693 H 0 0 0 0 0 0 -0.3676 2.3147 3.1869 H 0 0 0 0 0 0 0.7202 0.4419 1.5033 H 0 0 0 0 0 0 2.3030 0.6335 -0.7428 H 0 0 0 0 0 0 2.0134 4.1202 -0.9307 H 0 0 0 0 0 0 3.6373 6.6505 -2.9820 H 0 0 0 0 0 0 1.9974 6.2887 -2.4521 H 0 0 0 0 0 0 5.7726 5.6190 -1.7694 H 0 0 0 0 0 0 6.6053 6.0672 -0.3299 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC03987705 > -23.5816 > 0.000152934 > 1 > ZINC03987705-823 $$$$ ZINC03992846 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.4620 5.5995 1.6566 C 0 0 0 0 0 0 0.8324 4.1595 1.7548 C 0 0 0 0 0 0 0.5374 3.1682 2.6470 C 0 0 0 0 0 0 1.2074 2.0020 2.1829 C 0 0 0 0 0 0 1.8673 2.3579 1.0390 C 0 0 0 0 0 0 1.6400 3.6788 0.7697 O 0 0 0 0 0 0 2.7041 1.5560 0.1636 C 0 0 0 0 0 0 3.3211 1.9196 -0.9098 N 0 0 0 0 0 0 3.2344 3.1987 -1.3508 N 0 0 0 0 0 0 3.8589 3.6610 -2.4480 C 0 0 0 0 0 0 4.5495 2.9444 -3.1731 O 0 0 0 0 0 0 3.6552 5.1304 -2.8327 C 0 0 0 0 0 0 3.7792 6.0416 -1.7084 N 0 0 3 0 0 0 4.9016 6.7400 -1.4369 N 0 0 0 0 0 0 4.4922 7.4013 -0.3748 C 0 0 0 0 0 0 3.2103 7.1476 -0.0019 N 0 0 0 0 0 0 2.7569 6.2921 -0.8598 N 0 0 0 0 0 0 5.3009 8.2894 0.3256 N 0 0 0 0 0 0 1.2873 6.2323 1.9831 H 0 0 0 0 0 0 0.2187 5.8705 0.6291 H 0 0 0 0 0 0 -0.4039 5.8247 2.2788 H 0 0 0 0 0 0 -0.0826 3.2700 3.5263 H 0 0 0 0 0 0 1.2076 1.0201 2.6335 H 0 0 0 0 0 0 2.8121 0.5156 0.4711 H 0 0 0 0 0 0 2.6644 3.8098 -0.7741 H 0 0 0 0 0 0 4.3847 5.4101 -3.5935 H 0 0 0 0 0 0 2.6675 5.2499 -3.2774 H 0 0 0 0 0 0 6.2890 8.2819 0.1303 H 0 0 0 0 0 0 4.9854 8.5987 1.2308 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC03992846 > -21.0765 > 0.00012336 > 1 > ZINC03992846-824 $$$$ ZINC04016411 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.1197 1.9099 -0.3802 C 0 0 0 0 0 0 -0.0837 1.1808 -0.3811 C 0 0 0 0 0 0 -1.3098 1.8142 -0.0643 C 0 0 0 0 0 0 -1.3286 3.2158 0.2189 C 0 0 0 0 0 0 -0.1089 3.9288 0.2310 C 0 0 0 0 0 0 1.1009 3.2775 -0.0616 C 0 0 0 0 0 0 2.6343 4.1976 -0.0773 S 0 0 0 0 0 0 2.3208 5.6310 -0.0331 O 0 0 0 0 0 0 3.5811 3.5871 0.8633 O 0 0 0 0 0 0 3.2353 3.8983 -1.6377 N 0 0 0 0 0 0 -2.5762 3.9733 0.4485 N 0 3 0 0 0 0 -2.5441 4.8911 1.2610 O 0 0 0 0 0 0 -3.5554 3.6989 -0.2393 O 0 5 0 0 0 0 -2.4849 1.0075 -0.0269 N 0 0 0 0 0 0 -2.8415 0.0835 -1.0957 C 0 0 0 0 0 0 -4.2360 -0.4391 -0.7238 C 0 0 0 0 0 0 -4.3940 -0.1403 0.7698 C 0 0 0 0 0 0 -3.2757 0.8472 1.0465 C 0 0 0 0 0 0 -3.1437 1.4144 2.1287 O 0 0 0 0 0 0 2.0618 1.4309 -0.6073 H 0 0 0 0 0 0 -0.0491 0.1231 -0.5984 H 0 0 0 0 0 0 -0.1026 4.9873 0.4495 H 0 0 0 0 0 0 2.7311 4.4868 -2.2970 H 0 0 0 0 0 0 4.2261 4.1319 -1.6404 H 0 0 0 0 0 0 -2.8405 0.5808 -2.0667 H 0 0 0 0 0 0 -2.1258 -0.7386 -1.1308 H 0 0 0 0 0 0 -4.3483 -1.5006 -0.9475 H 0 0 0 0 0 0 -4.9996 0.0993 -1.2878 H 0 0 0 0 0 0 -4.2433 -1.0313 1.3796 H 0 0 0 0 0 0 -5.3666 0.2906 1.0091 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 M CHG 2 11 1 13 -1 M END > ZINC04016411 > 3.60796 > 7.01498e-05 > 1 > ZINC04016411-825 $$$$ ZINC04034956 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -3.8269 1.3508 -0.2615 C 0 0 0 0 0 0 -4.7228 0.3446 0.1905 C 0 0 0 0 0 0 -3.9547 -0.6879 0.6429 C 0 0 0 0 0 0 -2.6309 -0.3912 0.4996 O 0 0 0 0 0 0 -2.5669 0.8589 -0.0576 C 0 0 0 0 0 0 -1.2521 1.4583 -0.3456 C 0 0 0 0 0 0 -1.1407 2.5412 -0.9071 O 0 0 0 0 0 0 -0.1953 0.7566 0.0389 N 0 0 0 0 0 0 -6.4757 0.3481 0.1705 S 0 0 0 0 0 0 -6.9522 -0.9630 0.6338 O 0 0 0 0 0 0 -6.9274 1.5984 0.7939 O 0 0 0 0 0 0 -6.8211 0.4766 -1.5050 N 0 0 2 0 0 0 -6.5292 -0.6347 -2.4123 C 0 0 0 0 0 0 -5.3099 -0.3050 -3.2962 C 0 0 0 0 0 0 -5.0350 -1.4314 -4.3049 C 0 0 0 0 0 0 -6.2762 -1.7321 -5.1608 C 0 0 0 0 0 0 -7.4915 -2.0620 -4.2789 C 0 0 0 0 0 0 -7.7714 -0.9374 -3.2693 C 0 0 0 0 0 0 -4.0691 2.3143 -0.6845 H 0 0 0 0 0 0 -4.1913 -1.6525 1.0689 H 0 0 0 0 0 0 -0.3457 -0.1261 0.5010 H 0 0 0 0 0 0 0.7229 1.1307 -0.1322 H 0 0 0 0 0 0 -6.5912 1.4019 -1.8592 H 0 0 0 0 0 0 -6.3030 -1.5225 -1.8180 H 0 0 0 0 0 0 -5.4799 0.6267 -3.8380 H 0 0 0 0 0 0 -4.4222 -0.1496 -2.6826 H 0 0 0 0 0 0 -4.7316 -2.3333 -3.7712 H 0 0 0 0 0 0 -4.1972 -1.1583 -4.9476 H 0 0 0 0 0 0 -6.0704 -2.5633 -5.8366 H 0 0 0 0 0 0 -6.5041 -0.8722 -5.7925 H 0 0 0 0 0 0 -7.3141 -2.9960 -3.7438 H 0 0 0 0 0 0 -8.3709 -2.2278 -4.9024 H 0 0 0 0 0 0 -8.6071 -1.2203 -2.6270 H 0 0 0 0 0 0 -8.0850 -0.0402 -3.8049 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC04034956 > -40.5589 > 0.000107344 > 1 > 12_S_9_13_23 > 12_S_9_13_23 > ZINC04034956-826 $$$$ ZINC04035173 3D Structure written by MMmdl. 23 23 0 0 1 0 999 V2000 -4.6473 2.2934 0.2726 C 0 0 0 0 0 0 -4.1378 0.9041 0.0383 C 0 0 0 0 0 0 -2.8476 0.5085 -0.2347 C 0 0 0 0 0 0 -2.7215 -1.2184 -0.4442 S 0 0 0 0 0 0 -4.4453 -1.3414 -0.1429 C 0 0 0 0 0 0 -5.0377 -0.1661 0.0854 N 0 0 0 0 0 0 -5.1160 -2.5890 -0.1746 N 0 0 0 0 0 0 -6.3764 -2.8842 0.1847 C 0 0 0 0 0 0 -7.1822 -2.0929 0.6650 O 0 0 0 0 0 0 -6.7949 -4.3358 -0.0116 C 0 0 0 0 0 0 -1.4016 1.5345 -0.3686 S 0 0 0 0 0 0 -1.5835 2.6669 0.5478 O 0 0 0 0 0 0 -1.1152 1.7309 -1.7947 O 0 0 0 0 0 0 -0.1389 0.5988 0.2761 N 0 0 0 0 0 0 -4.2864 2.9816 -0.4920 H 0 0 0 0 0 0 -5.7371 2.3292 0.2571 H 0 0 0 0 0 0 -4.3201 2.6734 1.2405 H 0 0 0 0 0 0 -4.5631 -3.3611 -0.5059 H 0 0 0 0 0 0 -6.1807 -4.9991 0.5972 H 0 0 0 0 0 0 -7.8356 -4.4719 0.2847 H 0 0 0 0 0 0 -6.7017 -4.6252 -1.0582 H 0 0 0 0 0 0 -0.2145 0.6150 1.2903 H 0 0 0 0 0 0 0.7410 1.0120 -0.0241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 19 1 0 0 0 10 20 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 22 1 0 0 0 14 23 1 0 0 0 M END > ZINC04035173 > -44.8697 > 8.11481e-05 > 1 > ZINC04035173-827 $$$$ ZINC04123868 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 6.9919 -2.9359 -2.8627 C 0 0 0 0 0 0 5.8038 -2.2415 -2.2181 C 0 0 0 0 0 0 4.5518 -2.8908 -2.2128 C 0 0 0 0 0 0 3.4306 -2.2742 -1.6296 C 0 0 0 0 0 0 3.5524 -1.0034 -1.0316 C 0 0 0 0 0 0 4.8009 -0.3495 -1.0404 C 0 0 0 0 0 0 5.9333 -0.9539 -1.6408 C 0 0 0 0 0 0 7.2167 -0.3370 -1.6516 N 0 0 0 0 0 0 7.5288 0.9678 -1.5732 C 0 0 0 0 0 0 6.7114 1.8799 -1.4856 O 0 0 0 0 0 0 9.0138 1.2997 -1.6204 C 0 0 0 0 0 0 2.4867 -0.3948 -0.4738 N 0 0 0 0 0 0 1.5570 -0.7802 0.4883 C 0 0 0 0 0 0 0.5284 -0.0938 0.8672 N 0 0 0 0 0 0 0.2515 1.1059 0.2273 N 0 3 0 0 0 0 1.0110 2.0589 0.3821 O 0 0 0 0 0 0 -0.7455 1.1747 -0.4808 O 0 5 0 0 0 0 1.8161 -2.0001 1.0771 N 0 0 0 0 0 0 7.7655 -3.1377 -2.1216 H 0 0 0 0 0 0 6.7020 -3.8873 -3.3097 H 0 0 0 0 0 0 7.4146 -2.3147 -3.6531 H 0 0 0 0 0 0 4.4394 -3.8662 -2.6635 H 0 0 0 0 0 0 2.4746 -2.7789 -1.6467 H 0 0 0 0 0 0 4.8832 0.6175 -0.5663 H 0 0 0 0 0 0 7.9926 -0.9592 -1.8042 H 0 0 0 0 0 0 9.5446 0.8037 -0.8080 H 0 0 0 0 0 0 9.4464 0.9873 -2.5706 H 0 0 0 0 0 0 9.1645 2.3748 -1.5166 H 0 0 0 0 0 0 2.5048 0.5951 -0.6974 H 0 0 0 0 0 0 1.2373 -2.3934 1.8051 H 0 0 0 0 0 0 2.6273 -2.5612 0.8632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC04123868 > -0.553212 > 7.0674e-05 > 1 > ZINC04123868-828 $$$$ ZINC04123870 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -3.5790 -2.3075 1.3260 C 0 0 0 0 0 0 -2.2748 -3.0101 0.9890 C 0 0 0 0 0 0 -2.0634 -4.3248 1.4535 C 0 0 0 0 0 0 -0.8656 -5.0007 1.1606 C 0 0 0 0 0 0 0.1315 -4.3715 0.3876 C 0 0 0 0 0 0 -0.0740 -3.0546 -0.0722 C 0 0 0 0 0 0 -1.2715 -2.3599 0.2292 C 0 0 0 0 0 0 -1.5288 -1.0378 -0.2270 N 0 0 0 0 0 0 -0.6274 -0.0828 -0.6628 C 0 0 0 0 0 0 0.5922 -0.1914 -0.7755 O 0 0 0 0 0 0 -1.3155 1.0253 -0.9472 O 0 0 0 0 0 0 -0.6165 2.1658 -1.4165 C 0 0 0 0 0 0 1.2881 -5.0032 0.1027 N 0 0 0 0 0 0 1.5910 -6.2318 -0.4776 C 0 0 0 0 0 0 2.7752 -6.7328 -0.6180 N 0 0 0 0 0 0 3.8592 -6.0480 -0.0875 N 0 3 0 0 0 0 4.4511 -6.5383 0.8662 O 0 0 0 0 0 0 4.1912 -4.9728 -0.5805 O 0 5 0 0 0 0 0.4969 -6.9250 -0.9514 N 0 0 0 0 0 0 -4.1282 -2.0669 0.4155 H 0 0 0 0 0 0 -4.2199 -2.9323 1.9485 H 0 0 0 0 0 0 -3.3835 -1.3837 1.8714 H 0 0 0 0 0 0 -2.8178 -4.8234 2.0443 H 0 0 0 0 0 0 -0.7133 -6.0034 1.5349 H 0 0 0 0 0 0 0.6942 -2.5925 -0.6737 H 0 0 0 0 0 0 -2.4755 -0.7028 -0.1641 H 0 0 0 0 0 0 0.1145 2.5030 -0.6803 H 0 0 0 0 0 0 -0.0941 1.9445 -2.3482 H 0 0 0 0 0 0 -1.3154 2.9810 -1.6021 H 0 0 0 0 0 0 2.0611 -4.3502 0.1782 H 0 0 0 0 0 0 -0.4462 -6.5664 -0.9192 H 0 0 0 0 0 0 0.5699 -7.8189 -1.4153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC04123870 > -9.39314 > 0.000117516 > 1 > ZINC04123870-829 $$$$ ZINC04127139 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.0991 3.4246 -1.2451 C 0 0 0 0 0 0 0.9586 2.9598 -0.3571 C 0 0 0 0 0 0 -0.2261 3.6173 -0.2761 C 0 0 0 0 0 0 -1.2752 3.2063 0.5322 N 0 0 0 0 0 0 -1.1421 2.0234 1.2922 C 0 0 0 0 0 0 -2.0360 1.5669 2.0036 O 0 0 0 0 0 0 0.0729 1.3621 1.2109 N 0 0 0 0 0 0 0.1752 0.5203 1.7531 H 0 0 0 0 0 0 1.1593 1.7453 0.4350 C 0 0 0 0 0 0 2.1849 1.0682 0.4555 O 0 0 0 0 0 0 -2.5572 3.8969 0.5645 C 0 0 2 0 0 0 -2.5037 4.7676 -0.0915 H 0 0 0 0 0 0 -2.8917 4.4300 1.9539 C 0 0 0 0 0 0 -4.0661 4.1677 2.5417 C 0 0 0 0 0 0 -5.1194 3.3620 1.8233 C 0 0 1 0 0 0 -6.1023 3.7786 2.0489 H 0 0 0 0 0 0 -4.8828 3.3966 0.2925 C 0 0 1 0 0 0 -5.0511 4.4158 -0.0624 H 0 0 0 0 0 0 -3.5284 3.0346 0.0380 O 0 0 0 0 0 0 -5.7860 2.4438 -0.5032 C 0 0 0 0 0 0 -5.6114 2.7187 -1.8790 O 0 0 0 0 0 0 -5.0707 2.0361 2.2972 O 0 0 0 0 0 0 2.3485 2.6489 -1.9702 H 0 0 0 0 0 0 1.8506 4.3338 -1.7916 H 0 0 0 0 0 0 2.9872 3.6204 -0.6431 H 0 0 0 0 0 0 -0.3546 4.5091 -0.8723 H 0 0 0 0 0 0 -2.1328 5.0025 2.4656 H 0 0 0 0 0 0 -4.2854 4.5160 3.5402 H 0 0 0 0 0 0 -5.5470 1.4004 -0.2919 H 0 0 0 0 0 0 -6.8326 2.5985 -0.2384 H 0 0 0 0 0 0 -4.7015 2.5444 -2.0776 H 0 0 0 0 0 0 -4.1888 1.7082 2.1368 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC04127139 > 11_S_19_4_13_12 > 15_S_22_17_14_16 > 17_S_19_15_20_18 > -45.0426 > 4.35562e-05 > 1 > 11_S_19_4_13_12 > 15_S_22_17_14_16 > 17_S_19_15_20_18 > 11_S_19_4_13_12 > 15_S_22_17_14_16 > 17_S_19_15_20_18 > ZINC04127139-830 $$$$ ZINC04127435 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 -6.6305 5.9386 0.5018 C 0 0 0 0 0 0 -6.9367 4.5687 -0.0889 C 0 0 0 0 0 0 -7.8774 4.4419 -0.8650 O 0 0 0 0 0 0 -6.0995 3.5792 0.2473 N 0 0 0 0 0 0 -6.2353 2.2089 -0.0823 C 0 0 0 0 0 0 -5.1262 1.3399 -0.2201 C 0 0 0 0 0 0 -5.5378 0.1179 -0.4489 N 0 0 0 0 0 0 -6.9408 0.2123 -0.4481 O 0 0 0 0 0 0 -7.3516 1.5361 -0.2114 N 0 0 0 0 0 0 -3.7884 1.7973 -0.1874 N 0 0 0 0 0 0 -2.7056 1.1001 0.1819 C 0 0 0 0 0 0 -2.7564 0.0041 0.7329 O 0 0 0 0 0 0 -1.3995 1.7751 0.0151 C 0 0 0 0 0 0 -0.1859 1.4926 0.5878 C 0 0 0 0 0 0 0.8567 2.3680 0.1600 C 0 0 0 0 0 0 0.4277 3.3052 -0.7440 C 0 0 0 0 0 0 -1.2704 3.1250 -1.0956 S 0 0 0 0 0 0 -5.6746 6.3123 0.1354 H 0 0 0 0 0 0 -7.4042 6.6528 0.2168 H 0 0 0 0 0 0 -6.6010 5.8921 1.5904 H 0 0 0 0 0 0 -5.3097 3.8176 0.8220 H 0 0 0 0 0 0 -3.6259 2.7289 -0.5282 H 0 0 0 0 0 0 -0.0223 0.6886 1.2917 H 0 0 0 0 0 0 1.8708 2.2743 0.5229 H 0 0 0 0 0 0 1.0055 4.0784 -1.2320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 M END > ZINC04127435 > -22.2262 > 6.33231e-05 > 1 > ZINC04127435-831 $$$$ ZINC04148001 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.6664 3.5586 0.1442 C 0 0 0 0 0 0 1.1498 2.1184 -0.0461 C 0 0 0 0 0 0 0.0599 1.2339 0.1419 O 0 0 0 0 0 0 0.2475 -0.0948 0.0215 C 0 0 0 0 0 0 1.3462 -0.5855 -0.2456 O 0 0 0 0 0 0 -0.9820 -0.8619 0.2438 C 0 0 0 0 0 0 -1.1430 -2.2230 0.1395 C 0 0 0 0 0 0 -2.4891 -2.4147 0.4280 N 0 0 0 0 0 0 -3.0996 -1.2397 0.7083 N 0 0 0 0 0 0 -2.2151 -0.3045 0.5977 N 0 0 0 0 0 0 -3.2319 -3.6200 0.4608 C 0 0 0 0 0 0 -4.5560 -3.7561 -0.0615 C 0 0 0 0 0 0 -4.9899 -4.9754 0.1152 N 0 0 0 0 0 0 -3.9321 -5.6396 0.7568 O 0 0 0 0 0 0 -2.8472 -4.7704 0.9596 N 0 0 0 0 0 0 -5.3487 -2.7917 -0.7019 N 0 0 0 0 0 0 -0.1965 -3.3279 -0.2283 C 0 0 0 0 0 0 -0.5438 -3.8624 -1.9237 S 0 0 0 0 0 0 -0.1158 3.8067 -0.5736 H 0 0 0 0 0 0 0.2618 3.7064 1.1458 H 0 0 0 0 0 0 1.4849 4.2648 0.0056 H 0 0 0 0 0 0 1.9410 1.8893 0.6694 H 0 0 0 0 0 0 1.5636 1.9894 -1.0473 H 0 0 0 0 0 0 -4.9843 -1.8773 -0.9289 H 0 0 0 0 0 0 -6.2344 -3.0535 -1.1070 H 0 0 0 0 0 0 0.8431 -3.0118 -0.1616 H 0 0 0 0 0 0 -0.2966 -4.1741 0.4509 H 0 0 0 0 0 0 0.4288 -4.7772 -1.9880 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC04148001 > 16.5562 > 6.77909e-05 > 1 > ZINC04148001-832 $$$$ ZINC04148008 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -3.8791 2.1877 0.0558 C 0 0 0 0 0 0 -4.0078 2.1379 1.5705 C 0 0 0 0 0 0 -5.1514 1.5474 2.1401 C 0 0 0 0 0 0 -5.2835 1.4731 3.5366 C 0 0 0 0 0 0 -4.2856 2.0049 4.3769 C 0 0 0 0 0 0 -3.1317 2.6228 3.8206 C 0 0 0 0 0 0 -2.9922 2.6622 2.4072 C 0 0 0 0 0 0 -1.9010 3.1989 1.8328 N 0 0 0 0 0 0 -0.3347 2.5024 1.7058 S 0 0 0 0 0 0 0.5090 3.2164 2.6708 O 0 0 0 0 0 0 -0.0374 2.5094 0.2691 O 0 0 0 0 0 0 -0.5512 0.7805 2.2553 C 0 0 0 0 0 0 -2.0603 3.2562 4.7076 C 0 0 0 0 0 0 -4.5387 1.8222 6.1543 S 0 0 0 0 0 0 -4.5912 3.1409 6.7971 O 0 0 0 0 0 0 -5.6061 0.8371 6.3722 O 0 0 0 0 0 0 -3.1155 1.0615 6.6896 N 0 0 0 0 0 0 -2.9508 1.7154 -0.2684 H 0 0 0 0 0 0 -4.7037 1.6686 -0.4333 H 0 0 0 0 0 0 -3.8811 3.2207 -0.2928 H 0 0 0 0 0 0 -5.9312 1.1411 1.5119 H 0 0 0 0 0 0 -6.1597 1.0106 3.9682 H 0 0 0 0 0 0 -2.0972 3.7179 0.9915 H 0 0 0 0 0 0 -0.8621 0.7721 3.2966 H 0 0 0 0 0 0 -1.2917 0.2927 1.6262 H 0 0 0 0 0 0 0.4072 0.2745 2.1572 H 0 0 0 0 0 0 -1.5547 4.0815 4.2067 H 0 0 0 0 0 0 -2.4745 3.6795 5.6197 H 0 0 0 0 0 0 -1.3067 2.5200 4.9847 H 0 0 0 0 0 0 -3.1826 0.0696 6.4750 H 0 0 0 0 0 0 -3.0443 1.2056 7.6947 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC04148008 > -75.3319 > 4.06411e-05 > 1 > ZINC04148008-833 $$$$ ZINC04148331 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -7.4596 -1.9151 3.7262 C 0 0 0 0 0 0 -6.3783 -1.4398 2.7657 C 0 0 0 0 0 0 -6.2623 -1.9844 1.6716 O 0 0 0 0 0 0 -5.6217 -0.4136 3.1914 N 0 0 0 0 0 0 -4.5420 0.2270 2.5234 C 0 0 0 0 0 0 -3.7465 -0.4110 1.5492 C 0 0 0 0 0 0 -2.6810 0.2774 0.9466 C 0 0 0 0 0 0 -2.3726 1.6101 1.3020 C 0 0 0 0 0 0 -3.1672 2.2655 2.2932 C 0 0 0 0 0 0 -4.2341 1.5505 2.8914 C 0 0 0 0 0 0 -2.9289 3.6623 2.7372 N 0 3 0 0 0 0 -3.4669 4.0363 3.7752 O 0 0 0 0 0 0 -2.2219 4.3959 2.0516 O 0 5 0 0 0 0 -1.3414 2.2255 0.6823 N 0 0 0 0 0 0 0.1856 1.5836 0.2235 S 0 0 0 0 0 0 0.3677 0.3404 0.9821 O 0 0 0 0 0 0 1.1233 2.7044 0.3476 O 0 0 0 0 0 0 -0.0430 1.1938 -1.5373 C 0 0 0 0 0 0 -8.1850 -1.1228 3.9102 H 0 0 0 0 0 0 -7.9908 -2.7694 3.3051 H 0 0 0 0 0 0 -7.0224 -2.2236 4.6757 H 0 0 0 0 0 0 -5.8924 -0.0183 4.0779 H 0 0 0 0 0 0 -3.9292 -1.4345 1.2548 H 0 0 0 0 0 0 -2.0933 -0.2471 0.2088 H 0 0 0 0 0 0 -4.8373 2.0398 3.6421 H 0 0 0 0 0 0 -1.2488 3.2069 0.9267 H 0 0 0 0 0 0 -0.8259 0.4487 -1.6490 H 0 0 0 0 0 0 -0.3015 2.1043 -2.0729 H 0 0 0 0 0 0 0.8964 0.7986 -1.9194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M CHG 2 11 1 13 -1 M END > ZINC04148331 > -44.2873 > 7.67092e-05 > 1 > ZINC04148331-834 $$$$ ZINC04150947 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 4.1026 0.7816 -2.9164 C 0 0 0 0 0 0 2.9057 1.5042 -2.6458 O 0 0 0 0 0 0 2.0286 0.9696 -1.7255 C 0 0 0 0 0 0 2.0839 -0.3773 -1.2953 C 0 0 0 0 0 0 1.1845 -0.8836 -0.3293 C 0 0 0 0 0 0 0.1803 -0.0262 0.1753 C 0 0 0 0 0 0 0.1076 1.3100 -0.2610 C 0 0 0 0 0 0 1.0274 1.8213 -1.2086 C 0 0 0 0 0 0 1.0060 3.1226 -1.6684 O 0 0 0 0 0 0 0.0502 4.0182 -1.1231 C 0 0 0 0 0 0 -1.1083 -0.6199 1.4533 Br 0 0 0 0 0 0 1.2556 -2.2998 0.1004 C 0 0 0 0 0 0 2.3227 -2.9868 0.3338 N 0 0 0 0 0 0 3.5042 -2.3729 0.4168 N 0 0 0 0 0 0 4.5926 -2.7017 -0.2956 C 0 0 0 0 0 0 6.3529 -2.3996 -1.3698 N 0 0 0 0 0 0 5.9347 -3.6629 -1.5682 N 0 0 0 0 0 0 4.7909 -3.8789 -0.8960 N 0 0 0 0 0 0 4.7556 1.3868 -3.5445 H 0 0 0 0 0 0 4.6500 0.5544 -2.0006 H 0 0 0 0 0 0 3.9024 -0.1465 -3.4532 H 0 0 0 0 0 0 2.8199 -1.0528 -1.7078 H 0 0 0 0 0 0 -0.6730 1.9260 0.1544 H 0 0 0 0 0 0 -0.9684 3.6960 -1.3430 H 0 0 0 0 0 0 0.1733 4.1251 -0.0445 H 0 0 0 0 0 0 0.1874 5.0031 -1.5693 H 0 0 0 0 0 0 0.3043 -2.8205 0.2105 H 0 0 0 0 0 0 3.5646 -1.3895 0.6144 H 0 0 0 0 0 0 5.4973 -1.7581 -0.5596 N 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 18 2 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 M CHG 1 29 -1 M END > ZINC04150947 > 3.64944 > 9.58189e-05 > 1 > ZINC04150947-835 $$$$ ZINC04158823 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.2654 5.5425 3.8265 C 0 0 0 0 0 0 -1.6089 5.1801 2.6355 C 0 0 0 0 0 0 -1.3420 3.8226 2.3437 C 0 0 0 0 0 0 -1.7469 2.8137 3.2661 C 0 0 0 0 0 0 -2.4120 3.1875 4.4532 C 0 0 0 0 0 0 -2.6632 4.5422 4.7289 C 0 0 0 0 0 0 -3.5087 5.0103 6.2334 S 0 0 0 0 0 0 -3.7059 3.8072 7.0512 O 0 0 0 0 0 0 -2.8922 6.2229 6.7846 O 0 0 0 0 0 0 -5.0468 5.4538 5.6684 N 0 0 0 0 0 0 -1.5462 1.3774 3.0155 N 0 3 0 0 0 0 -2.5474 0.6681 3.0137 O 0 0 0 0 0 0 -0.4010 0.9546 2.8964 O 0 5 0 0 0 0 -0.7299 3.5367 1.1765 N 0 0 0 0 0 0 -1.2792 3.9454 -0.1151 C 0 0 0 0 0 0 -0.8990 2.9419 -1.2214 C 0 0 0 0 0 0 0.5149 2.7760 -1.2598 O 0 0 0 0 0 0 1.0136 2.2558 -0.0308 C 0 0 0 0 0 0 0.7009 3.2390 1.1131 C 0 0 0 0 0 0 -2.4683 6.5789 4.0565 H 0 0 0 0 0 0 -1.3044 5.9539 1.9453 H 0 0 0 0 0 0 -2.7312 2.4277 5.1519 H 0 0 0 0 0 0 -5.5830 4.6098 5.4801 H 0 0 0 0 0 0 -5.5001 6.0089 6.3913 H 0 0 0 0 0 0 -0.8960 4.9344 -0.3705 H 0 0 0 0 0 0 -2.3651 4.0313 -0.0531 H 0 0 0 0 0 0 -1.2405 3.3048 -2.1910 H 0 0 0 0 0 0 -1.3847 1.9790 -1.0541 H 0 0 0 0 0 0 0.5770 1.2757 0.1695 H 0 0 0 0 0 0 2.0907 2.1108 -0.1168 H 0 0 0 0 0 0 1.0592 2.8366 2.0612 H 0 0 0 0 0 0 1.2456 4.1700 0.9500 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M CHG 2 11 1 13 -1 M END > ZINC04158823 > 18.3534 > 6.87719e-05 > 1 > ZINC04158823-836 $$$$ ZINC04164448 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.4167 1.1215 0.6171 C 0 0 0 0 0 0 1.1494 1.8816 0.2683 C 0 0 0 0 0 0 1.1016 3.2358 0.1870 C 0 0 0 0 0 0 -0.0457 3.9484 -0.1344 N 0 0 0 0 0 0 -1.2504 3.2458 -0.3390 C 0 0 0 0 0 0 -2.3217 3.7939 -0.5806 O 0 0 0 0 0 0 -1.1958 1.8633 -0.2627 N 0 0 0 0 0 0 -2.0545 1.3622 -0.4160 H 0 0 0 0 0 0 -0.0672 1.1072 0.0228 C 0 0 0 0 0 0 -0.1530 -0.1187 0.0563 O 0 0 0 0 0 0 -0.0217 5.4679 -0.1471 C 0 0 1 0 0 0 1.0070 5.7631 0.0702 H 0 0 0 0 0 0 -0.5137 6.1165 -1.4546 C 0 0 0 0 0 0 -1.5024 7.1762 -0.9740 C 0 0 1 0 0 0 -2.5152 6.8119 -1.1463 H 0 0 0 0 0 0 -1.2352 7.2495 0.5511 C 0 0 2 0 0 0 -0.4114 7.9353 0.7615 H 0 0 0 0 0 0 -0.8338 5.9273 0.8818 O 0 0 0 0 0 0 -2.4626 7.5748 1.4230 C 0 0 0 0 0 0 -2.0520 7.6531 2.7747 O 0 0 0 0 0 0 -1.2689 8.4488 -1.6453 N 0 5 0 0 0 0 -2.4009 8.9864 -2.1729 N 0 3 0 0 0 0 -3.2220 9.5717 -2.6520 N 0 0 0 0 0 0 2.2641 0.5367 1.5249 H 0 0 0 0 0 0 2.6739 0.4326 -0.1883 H 0 0 0 0 0 0 3.2637 1.7872 0.7794 H 0 0 0 0 0 0 2.0123 3.7823 0.3841 H 0 0 0 0 0 0 0.3466 6.5372 -1.9764 H 0 0 0 0 0 0 -0.9886 5.3936 -2.1163 H 0 0 0 0 0 0 -2.9026 8.5335 1.1430 H 0 0 0 0 0 0 -3.2382 6.8126 1.3215 H 0 0 0 0 0 0 -1.5889 6.8470 2.9618 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 22 23 3 0 0 0 M CHG 2 21 -1 22 1 M END > ZINC04164448 > 11_R_18_4_13_12 > 14_S_21_16_13_15 > 16_S_18_19_14_17 > -8.76217 > 4.68168e-05 > 1 > 11_R_18_4_13_12 > 14_S_21_16_13_15 > 16_S_18_19_14_17 > 11_R_18_4_13_12 > 14_S_21_16_13_15 > 16_S_18_19_14_17 > ZINC04164448-837 $$$$ ZINC04173335 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -5.2444 -3.8999 1.4687 C 0 0 0 0 0 0 -5.1856 -3.2224 0.0949 C 0 0 0 0 0 0 -4.5398 -1.8505 0.1613 C 0 0 0 0 0 0 -5.3259 -0.6907 0.3286 C 0 0 0 0 0 0 -4.7098 0.5766 0.4357 C 0 0 0 0 0 0 -3.3055 0.7096 0.3530 C 0 0 0 0 0 0 -2.5163 -0.4421 0.1314 C 0 0 0 0 0 0 -3.1445 -1.6812 0.0801 C 0 0 0 0 0 0 -2.1713 -2.6683 0.0081 N 0 0 0 0 0 0 -0.9378 -2.1586 0.0247 C 0 0 0 0 0 0 0.0634 -2.8705 0.0410 O 0 0 0 0 0 0 -1.0553 -0.6901 0.0149 C 0 0 0 0 0 0 0.0288 0.1352 -0.0964 C 0 0 0 0 0 0 0.0161 1.6001 -0.2829 C 0 0 0 0 0 0 -0.9691 2.2532 -0.6080 O 0 0 0 0 0 0 1.2502 2.2183 -0.1371 N 0 0 0 0 0 0 2.1559 1.3264 -0.0453 C 0 0 0 0 0 0 1.7257 -0.3805 -0.0926 S 0 0 0 0 0 0 3.5008 1.5759 0.0885 N 0 0 0 0 0 0 -4.2467 -4.0349 1.8872 H 0 0 0 0 0 0 -5.8229 -3.3036 2.1751 H 0 0 0 0 0 0 -5.7132 -4.8818 1.4002 H 0 0 0 0 0 0 -6.1931 -3.1239 -0.3114 H 0 0 0 0 0 0 -4.6368 -3.8474 -0.6103 H 0 0 0 0 0 0 -6.4010 -0.7688 0.4027 H 0 0 0 0 0 0 -5.3184 1.4548 0.5976 H 0 0 0 0 0 0 -2.8875 1.6891 0.4990 H 0 0 0 0 0 0 -2.3743 -3.6536 0.0166 H 0 0 0 0 0 0 4.1998 0.8523 0.1569 H 0 0 0 0 0 0 3.8754 2.5115 0.1226 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC04173335 > 5.29638 > 7.55011e-05 > 1 > ZINC04173335-838 $$$$ ZINC04192749 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.3198 8.4511 0.6907 C 0 0 0 0 0 0 -1.1364 7.5427 0.3797 C 0 0 0 0 0 0 -1.3388 6.2310 0.1365 C 0 0 0 0 0 0 -0.2479 5.2977 -0.1799 C 0 0 0 0 0 0 -0.4189 3.9329 -0.3425 C 0 0 0 0 0 0 -1.7367 3.2457 -0.1856 C 0 0 0 0 0 0 -2.7635 3.7189 0.2971 O 0 0 0 0 0 0 -1.8330 1.9785 -0.6155 N 0 0 0 0 0 0 -0.8451 1.2122 -1.0777 C 0 0 0 0 0 0 -1.0395 0.0649 -1.4588 O 0 0 0 0 0 0 0.3714 1.7568 -1.0730 N 0 0 0 0 0 0 0.6963 3.0010 -0.6905 C 0 0 0 0 0 0 1.9000 3.2499 -0.6707 O 0 0 0 0 0 0 1.0357 5.9922 -0.3563 C 0 0 0 0 0 0 1.2001 7.3077 -0.1052 C 0 0 0 0 0 0 0.1445 8.1212 0.3426 N 0 0 0 0 0 0 0.3606 9.5294 0.7019 C 0 0 0 0 0 0 0.6864 9.6875 2.1949 C 0 0 0 0 0 0 0.8870 11.0533 2.4995 O 0 0 0 0 0 0 2.5600 7.9604 -0.3221 C 0 0 0 0 0 0 -3.2363 7.8769 0.8304 H 0 0 0 0 0 0 -2.1650 9.0196 1.6072 H 0 0 0 0 0 0 -2.4944 9.1452 -0.1320 H 0 0 0 0 0 0 -2.3697 5.9266 0.1492 H 0 0 0 0 0 0 -2.7448 1.5535 -0.5560 H 0 0 0 0 0 0 1.1334 1.1635 -1.3608 H 0 0 0 0 0 0 1.9093 5.4962 -0.7389 H 0 0 0 0 0 0 1.1571 9.9684 0.1037 H 0 0 0 0 0 0 -0.5073 10.1358 0.4491 H 0 0 0 0 0 0 -0.1254 9.2957 2.8085 H 0 0 0 0 0 0 1.5832 9.1239 2.4539 H 0 0 0 0 0 0 1.0864 11.1347 3.4208 H 0 0 0 0 0 0 2.8906 8.5112 0.5578 H 0 0 0 0 0 0 3.3293 7.2166 -0.5323 H 0 0 0 0 0 0 2.5252 8.6403 -1.1738 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC04192749 > -20.1869 > 9.97806e-05 > 1 > ZINC04192749-839 $$$$ ZINC04200483 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -5.6463 -2.6024 -0.1985 C 0 0 0 0 0 0 -5.8096 -1.1974 -0.0647 O 0 0 0 0 0 0 -4.6797 -0.4057 0.0131 C 0 0 0 0 0 0 -3.3715 -0.9012 -0.2204 C 0 0 0 0 0 0 -2.2527 -0.0505 -0.1362 C 0 0 0 0 0 0 -2.4067 1.3108 0.1930 C 0 0 0 0 0 0 -3.7069 1.8194 0.4126 C 0 0 0 0 0 0 -4.8267 0.9690 0.3274 C 0 0 0 0 0 0 -6.4502 1.6914 0.6067 S 0 0 0 0 0 0 -7.0643 1.0433 1.7729 O 0 0 0 0 0 0 -6.3662 3.1555 0.5173 O 0 0 0 0 0 0 -7.3512 1.1836 -0.7424 N 0 0 0 0 0 0 -1.2338 2.1115 0.2427 N 0 0 0 0 0 0 -1.0197 3.2588 0.9104 C 0 0 0 0 0 0 -1.8518 3.8038 1.6292 O 0 0 0 0 0 0 0.3607 3.9013 0.7667 C 0 0 0 0 0 0 1.5197 2.8600 -0.1173 Cl 0 0 0 0 0 0 -5.0387 -3.0141 0.6087 H 0 0 0 0 0 0 -6.6233 -3.0834 -0.1513 H 0 0 0 0 0 0 -5.1987 -2.8620 -1.1587 H 0 0 0 0 0 0 -3.1959 -1.9354 -0.4727 H 0 0 0 0 0 0 -1.2696 -0.4600 -0.3202 H 0 0 0 0 0 0 -3.8736 2.8615 0.6425 H 0 0 0 0 0 0 -7.4422 0.1705 -0.6792 H 0 0 0 0 0 0 -8.2627 1.6315 -0.6961 H 0 0 0 0 0 0 -0.4177 1.7526 -0.2325 H 0 0 0 0 0 0 0.2715 4.8464 0.2312 H 0 0 0 0 0 0 0.7733 4.1089 1.7541 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC04200483 > -8.32691 > 0.000112679 > 1 > ZINC04200483-840 $$$$ ZINC04205219 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -6.0478 -1.3719 -0.4673 C 0 0 0 0 0 0 -4.7670 -0.5807 -0.2576 C 0 0 0 0 0 0 -3.5377 -1.2728 -0.2274 C 0 0 0 0 0 0 -2.3277 -0.5817 -0.0276 C 0 0 0 0 0 0 -2.3241 0.8229 0.1419 C 0 0 0 0 0 0 -3.5517 1.5149 0.1241 C 0 0 0 0 0 0 -4.7660 0.8267 -0.0775 C 0 0 0 0 0 0 -6.2806 1.8055 -0.1093 S 0 0 0 0 0 0 -7.3198 1.1619 0.7041 O 0 0 0 0 0 0 -5.9331 3.2182 0.0940 O 0 0 0 0 0 0 -6.7817 1.6908 -1.7292 N 0 0 0 0 0 0 -1.1458 1.5869 0.3685 N 0 0 0 0 0 0 0.1386 1.2789 0.1145 C 0 0 0 0 0 0 0.5134 0.2262 -0.3948 O 0 0 0 0 0 0 1.1892 2.3288 0.4802 C 0 0 0 0 0 0 0.4650 3.8831 0.9976 Cl 0 0 0 0 0 0 -6.6299 -0.9675 -1.2948 H 0 0 0 0 0 0 -5.8375 -2.4169 -0.6957 H 0 0 0 0 0 0 -6.6631 -1.3478 0.4325 H 0 0 0 0 0 0 -3.5121 -2.3458 -0.3532 H 0 0 0 0 0 0 -1.4131 -1.1556 0.0014 H 0 0 0 0 0 0 -3.5726 2.5859 0.2617 H 0 0 0 0 0 0 -7.7452 2.0132 -1.7837 H 0 0 0 0 0 0 -6.1753 2.2752 -2.2995 H 0 0 0 0 0 0 -1.2787 2.5226 0.7266 H 0 0 0 0 0 0 1.8140 1.9558 1.2916 H 0 0 0 0 0 0 1.8301 2.5219 -0.3801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 M END > ZINC04205219 > -18.4215 > 0.000126239 > 1 > ZINC04205219-841 $$$$ ZINC04206462 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.8322 0.9503 1.8070 C 0 0 0 0 0 0 -2.6396 1.3975 2.8762 C 0 0 0 0 0 0 -2.4186 2.6937 3.3736 C 0 0 0 0 0 0 -1.4238 3.5621 2.8547 C 0 0 0 0 0 0 -0.6273 3.0999 1.7896 C 0 0 0 0 0 0 -0.8445 1.8070 1.2661 C 0 0 0 0 0 0 0.1754 1.2474 -0.0953 S 0 0 0 0 0 0 0.1671 -0.2221 -0.1028 O 0 0 0 0 0 0 1.4378 1.9989 -0.0562 O 0 0 0 0 0 0 -0.6946 1.7765 -1.4897 N 0 0 0 0 0 0 -1.9204 1.0619 -1.8859 C 0 0 0 0 0 0 -3.1781 1.8430 -1.4633 C 0 0 0 0 0 0 -3.1163 3.1725 -1.9626 O 0 0 0 0 0 0 -2.0074 3.8890 -1.4349 C 0 0 0 0 0 0 -0.6887 3.2067 -1.8456 C 0 0 0 0 0 0 -1.4483 4.7595 3.5441 N 0 0 0 0 0 0 -2.4293 4.5533 4.4217 C 0 0 0 0 0 0 -3.0709 3.3513 4.3999 O 0 0 0 0 0 0 -2.8936 5.4260 5.3742 N 0 0 0 0 0 0 -1.9529 -0.0432 1.3944 H 0 0 0 0 0 0 -3.4021 0.7685 3.3112 H 0 0 0 0 0 0 0.1518 3.7227 1.3763 H 0 0 0 0 0 0 -1.9148 0.9433 -2.9697 H 0 0 0 0 0 0 -1.9315 0.0556 -1.4662 H 0 0 0 0 0 0 -3.2943 1.8571 -0.3797 H 0 0 0 0 0 0 -4.0682 1.3586 -1.8653 H 0 0 0 0 0 0 -2.0978 3.9658 -0.3517 H 0 0 0 0 0 0 -2.0330 4.9084 -1.8205 H 0 0 0 0 0 0 0.1650 3.7123 -1.3933 H 0 0 0 0 0 0 -0.5592 3.2914 -2.9248 H 0 0 0 0 0 0 -3.6004 5.1450 6.0353 H 0 0 0 0 0 0 -2.4423 6.3167 5.5130 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 18 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC04206462 > -41.8851 > 0.00011554 > 1 > ZINC04206462-842 $$$$ ZINC04218470 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.4627 -0.3187 -0.1450 C 0 0 0 0 0 0 2.2552 0.8630 -0.0633 C 0 0 0 0 0 0 1.4185 1.9429 -0.1370 C 0 0 0 0 0 0 0.1354 1.4480 -0.2833 N 0 0 0 0 0 0 -0.6888 2.0176 -0.4183 H 0 0 0 0 0 0 0.1550 0.0625 -0.2820 C 0 0 0 0 0 0 -1.0729 -0.7420 -0.4365 C 0 0 0 0 0 0 -1.0194 -1.8789 -0.8984 O 0 0 0 0 0 0 -2.2143 -0.1916 -0.0005 N 0 0 0 0 0 0 -3.4207 -0.8813 -0.1119 N 0 0 0 0 0 0 4.0023 0.9816 0.1235 S 0 0 0 0 0 0 4.3088 2.3318 0.6184 O 0 0 0 0 0 0 4.4607 -0.2131 0.8462 O 0 0 0 0 0 0 4.6067 0.8736 -1.4929 N 0 0 0 0 0 0 4.5888 -0.4285 -2.1830 C 0 0 0 0 0 0 3.4189 -0.5140 -3.1827 C 0 0 0 0 0 0 3.4313 0.6057 -4.0604 O 0 0 0 0 0 0 3.2877 1.8351 -3.3610 C 0 0 0 0 0 0 4.4671 2.0312 -2.3918 C 0 0 0 0 0 0 1.8205 -1.3377 -0.1101 H 0 0 0 0 0 0 1.6410 3.0002 -0.1038 H 0 0 0 0 0 0 -2.2122 0.7021 0.4647 H 0 0 0 0 0 0 -3.3238 -1.5504 -0.8774 H 0 0 0 0 0 0 -3.5687 -1.4287 0.7346 H 0 0 0 0 0 0 5.5314 -0.5466 -2.7180 H 0 0 0 0 0 0 4.5411 -1.2445 -1.4609 H 0 0 0 0 0 0 2.4596 -0.5694 -2.6694 H 0 0 0 0 0 0 3.5043 -1.4251 -3.7754 H 0 0 0 0 0 0 2.3335 1.8561 -2.8341 H 0 0 0 0 0 0 3.2629 2.6497 -4.0851 H 0 0 0 0 0 0 4.3496 2.9508 -1.8178 H 0 0 0 0 0 0 5.3909 2.1396 -2.9607 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 11 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC04218470 > 5.99972 > 9.7099e-05 > 1 > ZINC04218470-843 $$$$ ZINC04225043 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -3.9063 -0.3077 4.2534 C 0 0 0 0 0 0 -2.9642 0.3214 3.2510 C 0 0 0 0 0 0 -3.3702 0.2600 1.7941 C 0 0 0 0 0 0 -4.4094 -0.2697 1.4024 O 0 0 0 0 0 0 -2.4862 0.8370 0.9584 N 0 0 0 0 0 0 -2.7293 0.7814 -0.0139 H 0 0 0 0 0 0 -1.2979 1.4435 1.3795 C 0 0 0 0 0 0 -0.9623 1.4915 2.6389 N 0 0 0 0 0 0 -1.8724 0.8774 3.6289 N 0 0 0 0 0 0 -0.5660 1.9763 0.3245 N 0 0 0 0 0 0 0.7404 2.4750 0.3880 C 0 0 0 0 0 0 1.6879 1.9295 1.1984 C 0 0 0 0 0 0 3.0639 2.4037 1.2226 C 0 0 0 0 0 0 3.9332 1.9113 1.9430 O 0 0 0 0 0 0 3.3384 3.4585 0.3310 N 0 0 0 0 0 0 2.3931 4.0148 -0.5472 C 0 0 0 0 0 0 2.7079 4.8937 -1.3541 O 0 0 0 0 0 0 1.0665 3.5217 -0.4775 N 0 0 0 0 0 0 0.1221 4.1911 -1.3495 C 0 0 0 0 0 0 4.6918 3.9729 0.2657 C 0 0 0 0 0 0 -4.0323 -1.3680 4.0352 H 0 0 0 0 0 0 -3.5177 -0.2053 5.2667 H 0 0 0 0 0 0 -4.8822 0.1753 4.2052 H 0 0 0 0 0 0 -1.0085 2.1603 -0.5596 H 0 0 0 0 0 0 1.4509 1.1023 1.8508 H 0 0 0 0 0 0 0.2878 5.2688 -1.2784 H 0 0 0 0 0 0 0.3051 3.8262 -2.3615 H 0 0 0 0 0 0 -0.8963 3.9894 -1.0252 H 0 0 0 0 0 0 4.6485 5.0554 0.1332 H 0 0 0 0 0 0 5.2215 3.7649 1.1960 H 0 0 0 0 0 0 5.1744 3.4859 -0.5824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC04225043 > 13.8245 > 0.00016667 > 1 > ZINC04225043-844 $$$$ ZINC04225043 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -3.9746 0.8908 4.0685 C 0 0 0 0 0 0 -2.9838 0.9982 2.9469 C 0 0 0 0 0 0 -2.8645 -0.1264 1.9399 C 0 0 0 0 0 0 -3.5828 -1.1164 2.0558 O 0 0 0 0 0 0 -1.9236 0.0065 0.9026 N 0 0 0 0 0 0 -0.7939 2.9529 1.7174 H 0 0 0 0 0 0 -1.2098 1.0839 0.8649 C 0 0 0 0 0 0 -1.3455 2.1094 1.8080 N 0 0 0 0 0 0 -2.2248 2.0469 2.8274 N 0 0 0 0 0 0 -0.2740 1.2473 -0.1374 N 0 0 0 0 0 0 0.9068 1.9673 0.0201 C 0 0 0 0 0 0 2.0465 1.3009 0.3272 C 0 0 0 0 0 0 3.3129 1.9881 0.5419 C 0 0 0 0 0 0 4.3556 1.3944 0.8155 O 0 0 0 0 0 0 3.2486 3.3909 0.4154 N 0 0 0 0 0 0 2.0806 4.1044 0.0963 C 0 0 0 0 0 0 2.0848 5.3345 0.0088 O 0 0 0 0 0 0 0.8990 3.3566 -0.1229 N 0 0 0 0 0 0 -0.2389 4.1365 -0.5622 C 0 0 0 0 0 0 4.4485 4.1768 0.6205 C 0 0 0 0 0 0 -3.7628 0.0136 4.6799 H 0 0 0 0 0 0 -3.9499 1.7696 4.7122 H 0 0 0 0 0 0 -4.9851 0.7848 3.6738 H 0 0 0 0 0 0 -0.2104 0.4376 -0.7394 H 0 0 0 0 0 0 2.0358 0.2254 0.4342 H 0 0 0 0 0 0 -0.5315 4.7854 0.2652 H 0 0 0 0 0 0 0.0725 4.7191 -1.4323 H 0 0 0 0 0 0 -1.0565 3.4787 -0.8510 H 0 0 0 0 0 0 4.2497 4.8593 1.4487 H 0 0 0 0 0 0 5.3032 3.5440 0.8587 H 0 0 0 0 0 0 4.6383 4.7235 -0.3049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 9 2 0 0 0 3 5 1 0 0 0 3 4 2 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC04225043 > 18.1579 > 9.64733e-05 > 1 > ZINC04225043-845 $$$$ ZINC04225043 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -4.0793 0.8537 4.0189 C 0 0 0 0 0 0 -3.0524 0.9534 2.9097 C 0 0 0 0 0 0 -3.0095 0.0449 1.8279 C 0 0 0 0 0 0 -3.9011 -0.9829 1.7270 O 0 0 0 0 0 0 -2.0751 0.1776 0.8680 N 0 0 0 0 0 0 -4.5288 -0.9936 2.4305 H 0 0 0 0 0 0 -1.2380 1.2001 1.0228 C 0 0 0 0 0 0 -1.2316 2.0864 2.0296 N 0 0 0 0 0 0 -2.1561 1.9642 2.9930 N 0 0 0 0 0 0 -0.2913 1.3178 0.0345 N 0 0 0 0 0 0 0.9027 2.0259 0.1277 C 0 0 0 0 0 0 2.0362 1.3617 0.4597 C 0 0 0 0 0 0 3.3219 2.0356 0.5849 C 0 0 0 0 0 0 4.3603 1.4424 0.8810 O 0 0 0 0 0 0 3.2855 3.4232 0.3366 N 0 0 0 0 0 0 2.1234 4.1337 -0.0138 C 0 0 0 0 0 0 2.1572 5.3517 -0.2133 O 0 0 0 0 0 0 0.9216 3.3962 -0.1347 N 0 0 0 0 0 0 -0.2384 4.1736 -0.5092 C 0 0 0 0 0 0 4.5062 4.1956 0.4451 C 0 0 0 0 0 0 -3.9924 -0.1043 4.5314 H 0 0 0 0 0 0 -3.9378 1.6447 4.7568 H 0 0 0 0 0 0 -5.0864 0.9484 3.6128 H 0 0 0 0 0 0 -0.3092 0.5184 -0.5767 H 0 0 0 0 0 0 2.0055 0.2995 0.6520 H 0 0 0 0 0 0 -0.4883 4.8041 0.3458 H 0 0 0 0 0 0 0.0187 4.7670 -1.3888 H 0 0 0 0 0 0 -1.0651 3.5111 -0.7551 H 0 0 0 0 0 0 4.3399 4.9531 1.2130 H 0 0 0 0 0 0 5.3518 3.5665 0.7216 H 0 0 0 0 0 0 4.6851 4.6531 -0.5294 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 5 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 5 7 2 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC04225043 > -14.7314 > 0.000104604 > 1 > ZINC04225043-846 $$$$ ZINC04225128 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.1109 4.2880 -0.9299 C 0 0 0 0 0 0 0.9340 3.5426 -0.2569 N 0 0 0 0 0 0 0.7351 2.3396 0.4244 C 0 0 0 0 0 0 1.7714 1.7268 1.0591 C 0 0 0 0 0 0 3.1161 2.2838 1.0787 C 0 0 0 0 0 0 4.0645 1.7337 1.6399 O 0 0 0 0 0 0 3.2612 3.4958 0.3767 N 0 0 0 0 0 0 2.2212 4.1312 -0.3227 C 0 0 0 0 0 0 2.4228 5.1585 -0.9760 O 0 0 0 0 0 0 4.5742 4.1067 0.3171 C 0 0 0 0 0 0 -0.5420 1.7703 0.3574 N 0 0 0 0 0 0 -1.1595 1.0103 1.3441 C 0 0 0 0 0 0 -2.3424 0.4082 0.9001 N 0 0 0 0 0 0 -2.6572 0.5096 -0.0479 H 0 0 0 0 0 0 -3.1255 -0.3661 1.6762 C 0 0 0 0 0 0 -4.1617 -0.8894 1.2712 O 0 0 0 0 0 0 -2.6144 -0.5355 3.0839 C 0 0 0 0 0 0 -1.5288 0.0156 3.4869 N 0 0 0 0 0 0 -0.7313 0.8569 2.5668 N 0 0 0 0 0 0 -0.0019 5.3450 -0.6755 H 0 0 0 0 0 0 0.0149 4.1216 -2.0010 H 0 0 0 0 0 0 -1.0884 3.9616 -0.5824 H 0 0 0 0 0 0 1.6327 0.7831 1.5652 H 0 0 0 0 0 0 4.4594 5.1898 0.3872 H 0 0 0 0 0 0 5.1853 3.7741 1.1569 H 0 0 0 0 0 0 5.0165 3.8129 -0.6354 H 0 0 0 0 0 0 -1.0601 2.0763 -0.4485 H 0 0 0 0 0 0 -3.1946 -1.1514 3.7758 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 M END > ZINC04225128 > 22.4155 > 0.000120944 > 1 > ZINC04225128-847 $$$$ ZINC04225128 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.3037 4.1390 -0.3987 C 0 0 0 0 0 0 0.8615 3.3547 -0.0475 N 0 0 0 0 0 0 0.8948 1.9600 0.0163 C 0 0 0 0 0 0 2.0553 1.2964 0.2409 C 0 0 0 0 0 0 3.3191 1.9914 0.4450 C 0 0 0 0 0 0 4.3802 1.4007 0.6442 O 0 0 0 0 0 0 3.2298 3.3978 0.4007 N 0 0 0 0 0 0 2.0399 4.1086 0.1680 C 0 0 0 0 0 0 2.0230 5.3416 0.1502 O 0 0 0 0 0 0 4.4254 4.1908 0.6036 C 0 0 0 0 0 0 -0.2808 1.2303 -0.1359 N 0 0 0 0 0 0 -1.1756 0.9976 0.8899 C 0 0 0 0 0 0 -1.8756 -0.0905 0.8939 N 0 0 0 0 0 0 -0.7497 2.8218 1.8324 H 0 0 0 0 0 0 -2.7754 -0.2937 1.9580 C 0 0 0 0 0 0 -3.4799 -1.2944 2.0520 O 0 0 0 0 0 0 -2.8667 0.7671 3.0237 C 0 0 0 0 0 0 -2.1286 1.8340 2.9429 N 0 0 0 0 0 0 -1.2879 1.9668 1.8955 N 0 0 0 0 0 0 -0.5732 4.7359 0.4744 H 0 0 0 0 0 0 -0.0347 4.7744 -1.2457 H 0 0 0 0 0 0 -1.1223 3.4850 -0.6930 H 0 0 0 0 0 0 2.0644 0.2165 0.2872 H 0 0 0 0 0 0 4.2498 4.8221 1.4764 H 0 0 0 0 0 0 5.2979 3.5599 0.7719 H 0 0 0 0 0 0 4.5704 4.7918 -0.2959 H 0 0 0 0 0 0 -0.2295 0.4573 -0.7855 H 0 0 0 0 0 0 -3.5565 0.6263 3.8559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 28 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 M END > ZINC04225128 > 27.3825 > 0.000116572 > 1 > ZINC04225128-848 $$$$ ZINC04225128 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.2967 4.1761 -0.3454 C 0 0 0 0 0 0 0.8826 3.3923 -0.0540 N 0 0 0 0 0 0 0.8869 2.0084 0.1254 C 0 0 0 0 0 0 2.0379 1.3397 0.3790 C 0 0 0 0 0 0 3.3198 2.0209 0.5029 C 0 0 0 0 0 0 4.3736 1.4238 0.7283 O 0 0 0 0 0 0 3.2605 3.4203 0.3412 N 0 0 0 0 0 0 2.0800 4.1361 0.0728 C 0 0 0 0 0 0 2.0941 5.3643 -0.0528 O 0 0 0 0 0 0 4.4759 4.2000 0.4568 C 0 0 0 0 0 0 -0.3021 1.2921 0.0289 N 0 0 0 0 0 0 -1.2197 1.1111 1.0345 C 0 0 0 0 0 0 -2.0581 0.0954 0.8436 N 0 0 0 0 0 0 -4.4641 -1.1773 2.4122 H 0 0 0 0 0 0 -2.9648 -0.0967 1.8220 C 0 0 0 0 0 0 -3.8580 -1.1201 1.6906 O 0 0 0 0 0 0 -2.9826 0.7437 2.9561 C 0 0 0 0 0 0 -2.0866 1.7514 3.0728 N 0 0 0 0 0 0 -1.1886 1.9356 2.0923 N 0 0 0 0 0 0 -0.5277 4.7496 0.5538 H 0 0 0 0 0 0 -0.0730 4.8258 -1.1939 H 0 0 0 0 0 0 -1.1228 3.5191 -0.6080 H 0 0 0 0 0 0 2.0251 0.2675 0.5071 H 0 0 0 0 0 0 4.3274 4.9074 1.2746 H 0 0 0 0 0 0 5.3369 3.5660 0.6667 H 0 0 0 0 0 0 4.6175 4.7180 -0.4933 H 0 0 0 0 0 0 -0.3324 0.5314 -0.6297 H 0 0 0 0 0 0 -3.6953 0.6155 3.7575 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 28 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 M END > ZINC04225128 > -1.99426 > 9.78568e-05 > 1 > ZINC04225128-849 $$$$ ZINC04249717 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -2.8741 11.5285 0.0916 C 0 0 0 0 0 0 -3.9147 10.4056 0.0955 C 0 0 0 0 0 0 -3.2496 9.1537 0.0824 O 0 0 0 0 0 0 -3.9765 8.0277 0.0833 C 0 0 0 0 0 0 -5.2070 7.9772 0.0947 O 0 0 0 0 0 0 -3.0976 6.7796 0.0681 C 0 0 0 0 0 0 -4.0639 5.2392 0.0688 S 0 0 0 0 0 0 -2.7291 4.0181 0.0493 C 0 0 0 0 0 0 -3.2984 2.7275 0.0476 N 0 0 0 0 0 0 -4.3005 2.6285 0.0566 H 0 0 0 0 0 0 -2.5760 1.5927 0.0345 C 0 0 0 0 0 0 -3.0601 0.4644 0.0328 O 0 0 0 0 0 0 -1.1165 1.8586 0.0221 C 0 0 0 0 0 0 0.0052 0.9923 0.0066 C 0 0 0 0 0 0 1.1283 1.7194 -0.0000 N 0 0 0 0 0 0 0.7245 3.0219 0.0110 N 0 0 0 0 0 0 1.3806 3.7916 0.0091 H 0 0 0 0 0 0 -0.6464 3.1254 0.0246 C 0 0 0 0 0 0 -1.4408 4.2586 0.0385 N 0 0 0 0 0 0 -3.3585 12.5049 0.1015 H 0 0 0 0 0 0 -2.2275 11.4674 0.9673 H 0 0 0 0 0 0 -2.2444 11.4770 -0.7969 H 0 0 0 0 0 0 -4.5634 10.4904 -0.7778 H 0 0 0 0 0 0 -4.5465 10.4809 0.9819 H 0 0 0 0 0 0 -2.4452 6.7948 0.9410 H 0 0 0 0 0 0 -2.4618 6.8045 -0.8167 H 0 0 0 0 0 0 0.0459 -0.0876 0.0002 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 19 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 M END > ZINC04249717 > -26.6921 > 0.000197165 > 1 > ZINC04249717-850 $$$$ ZINC04249717 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -2.8523 11.5092 -0.0510 C 0 0 0 0 0 0 -3.8976 10.3911 -0.0218 C 0 0 0 0 0 0 -3.2377 9.1367 -0.0187 O 0 0 0 0 0 0 -3.9683 8.0133 0.0052 C 0 0 0 0 0 0 -5.1991 7.9679 0.0255 O 0 0 0 0 0 0 -3.0943 6.7618 0.0049 C 0 0 0 0 0 0 -4.0665 5.2250 0.0372 S 0 0 0 0 0 0 -2.7305 4.0050 0.0297 C 0 0 0 0 0 0 -3.2897 2.7110 0.0528 N 0 0 0 0 0 0 -4.2914 2.6103 0.0696 H 0 0 0 0 0 0 -2.5683 1.5749 0.0540 C 0 0 0 0 0 0 -3.0552 0.4472 0.0742 O 0 0 0 0 0 0 -1.1044 1.8202 0.0283 C 0 0 0 0 0 0 -0.0440 0.9700 0.0211 C 0 0 0 0 0 0 1.0495 1.8240 -0.0055 N 0 0 0 0 0 0 0.7240 3.1483 -0.0151 N 0 0 0 0 0 0 2.0150 1.5222 -0.0173 H 0 0 0 0 0 0 -0.5983 3.1304 0.0059 C 0 0 0 0 0 0 -1.4473 4.2419 0.0069 N 0 0 0 0 0 0 -3.3321 12.4879 -0.0539 H 0 0 0 0 0 0 -2.2000 11.4592 0.8211 H 0 0 0 0 0 0 -2.2287 11.4399 -0.9425 H 0 0 0 0 0 0 -4.5516 10.4641 -0.8921 H 0 0 0 0 0 0 -4.5231 10.4834 0.8675 H 0 0 0 0 0 0 -2.4352 6.7884 0.8726 H 0 0 0 0 0 0 -2.4632 6.7693 -0.8837 H 0 0 0 0 0 0 0.0206 -0.1084 0.0321 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 19 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 27 1 0 0 0 14 15 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 18 19 1 0 0 0 M END > ZINC04249717 > -40.6055 > 0.000103674 > 1 > ZINC04249717-851 $$$$ ZINC04249717 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -2.6738 11.4182 0.0319 C 0 0 0 0 0 0 -3.7836 10.3636 0.0301 C 0 0 0 0 0 0 -3.1997 9.0714 0.0276 O 0 0 0 0 0 0 -3.9997 7.9953 0.0259 C 0 0 0 0 0 0 -5.2300 8.0270 0.0261 O 0 0 0 0 0 0 -3.1980 6.6941 0.0233 C 0 0 0 0 0 0 -4.2559 5.2133 0.0222 S 0 0 0 0 0 0 -3.0852 3.8138 0.0196 C 0 0 0 0 0 0 -3.4667 2.5599 0.0187 N 0 0 0 0 0 0 -1.4650 5.1818 0.0193 H 0 0 0 0 0 0 -2.5195 1.5146 0.0167 C 0 0 0 0 0 0 -2.7973 0.3170 0.0158 O 0 0 0 0 0 0 -1.0829 1.9348 0.0157 C 0 0 0 0 0 0 0.1379 1.2156 0.0137 C 0 0 0 0 0 0 1.1592 2.0829 0.0135 N 0 0 0 0 0 0 0.5953 3.3252 0.0154 N 0 0 0 0 0 0 1.1589 4.1637 0.0156 H 0 0 0 0 0 0 -0.7778 3.2363 0.0167 C 0 0 0 0 0 0 -1.7449 4.2180 0.0187 N 0 0 0 0 0 0 -3.0961 12.4232 0.0339 H 0 0 0 0 0 0 -2.0407 11.3207 0.9141 H 0 0 0 0 0 0 -2.0409 11.3240 -0.8507 H 0 0 0 0 0 0 -4.4178 10.4860 -0.8494 H 0 0 0 0 0 0 -4.4176 10.4827 0.9102 H 0 0 0 0 0 0 -2.5609 6.6819 0.9071 H 0 0 0 0 0 0 -2.5625 6.6844 -0.8616 H 0 0 0 0 0 0 0.3166 0.1498 0.0124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 19 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 10 19 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 18 2 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 M END > ZINC04249717 > -15.5 > 0.000111686 > 1 > ZINC04249717-852 $$$$ ZINC04249717 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -2.7459 11.4268 -0.0832 C 0 0 0 0 0 0 -3.8234 10.3400 -0.0452 C 0 0 0 0 0 0 -3.2016 9.0665 -0.0503 O 0 0 0 0 0 0 -3.9686 7.9664 -0.0198 C 0 0 0 0 0 0 -5.1998 7.9643 0.0129 O 0 0 0 0 0 0 -3.1340 6.6906 -0.0306 C 0 0 0 0 0 0 -4.1462 5.1795 0.0141 S 0 0 0 0 0 0 -2.8979 3.9171 -0.0057 C 0 0 0 0 0 0 -3.3745 2.6785 0.0271 N 0 0 0 0 0 0 -2.3401 -0.2835 0.0382 H 0 0 0 0 0 0 -2.5201 1.6454 0.0158 C 0 0 0 0 0 0 -3.0120 0.3757 0.0495 O 0 0 0 0 0 0 -1.1389 1.9020 -0.0306 C 0 0 0 0 0 0 0.1101 1.1952 -0.0588 C 0 0 0 0 0 0 1.1297 2.0217 -0.1024 N 0 0 0 0 0 0 0.5853 3.2679 -0.1038 N 0 0 0 0 0 0 1.1667 4.0929 -0.1338 H 0 0 0 0 0 0 -0.7937 3.2691 -0.0612 C 0 0 0 0 0 0 -1.6325 4.3288 -0.0507 N 0 0 0 0 0 0 -3.1970 12.4190 -0.0801 H 0 0 0 0 0 0 -2.0872 11.3560 0.7826 H 0 0 0 0 0 0 -2.1337 11.3403 -0.9811 H 0 0 0 0 0 0 -4.4837 10.4336 -0.9088 H 0 0 0 0 0 0 -4.4373 10.4492 0.8503 H 0 0 0 0 0 0 -2.4653 6.6976 0.8296 H 0 0 0 0 0 0 -2.5156 6.6795 -0.9276 H 0 0 0 0 0 0 0.2904 0.1294 -0.0488 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 19 2 0 0 0 8 9 1 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 18 2 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 M END > ZINC04249717 > -126.855 > 0.000201738 > 1 > ZINC04249717-853 $$$$ ZINC04268733 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.8057 5.1495 -7.1452 C 0 0 0 0 0 0 1.8120 4.7745 -6.1426 N 0 0 0 0 0 0 2.7786 3.7052 -6.3770 C 0 0 0 0 0 0 1.3693 4.7817 -4.8575 N 0 0 0 0 0 0 1.0585 5.9071 -4.3135 C 0 0 0 0 0 0 0.5695 6.0010 -2.9618 C 0 0 0 0 0 0 0.1926 7.0812 -2.2136 C 0 0 0 0 0 0 -0.2058 6.5706 -0.9458 C 0 0 0 0 0 0 -0.0456 5.2120 -1.0038 C 0 0 0 0 0 0 0.4284 4.8570 -2.2341 O 0 0 0 0 0 0 -0.2796 4.0957 -0.0216 C 0 0 2 0 0 0 1.0548 3.3392 0.2404 C 0 0 0 0 0 0 1.9071 3.8223 0.9871 O 0 0 0 0 0 0 1.2772 2.1500 -0.3335 N 0 0 0 0 0 0 0.3835 1.4388 -1.0356 C 0 0 0 0 0 0 0.6856 0.3661 -1.5405 O 0 0 0 0 0 0 -0.8685 1.9120 -1.1133 N 0 0 0 0 0 0 -1.2972 3.0785 -0.6146 C 0 0 0 0 0 0 -2.5023 3.3339 -0.6164 O 0 0 0 0 0 0 -0.7828 4.5955 1.2103 O 0 0 0 0 0 0 0.7258 6.2346 -7.2136 H 0 0 0 0 0 0 1.0921 4.7646 -8.1243 H 0 0 0 0 0 0 -0.1686 4.7340 -6.8837 H 0 0 0 0 0 0 3.5808 3.7531 -5.6394 H 0 0 0 0 0 0 2.2880 2.7339 -6.3042 H 0 0 0 0 0 0 3.2150 3.8069 -7.3708 H 0 0 0 0 0 0 1.1597 6.8437 -4.8637 H 0 0 0 0 0 0 0.2021 8.1117 -2.5373 H 0 0 0 0 0 0 -0.5673 7.1190 -0.0872 H 0 0 0 0 0 0 2.1922 1.7474 -0.2099 H 0 0 0 0 0 0 -1.5530 1.3321 -1.5712 H 0 0 0 0 0 0 -0.9082 3.8566 1.7829 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 20 32 1 0 0 0 M END > ZINC04268733 > -15.999 > 0.000153929 > 1 > 11_ANS_9_12_18_20 > 11_ANS_9_12_18_20 > ZINC04268733-854 $$$$ ZINC04281514 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.4580 2.3071 -0.1472 C 0 0 0 0 0 0 0.1127 2.0814 -0.2452 C 0 0 0 0 0 0 -0.2375 0.3833 -0.3237 S 0 0 0 0 0 0 1.4654 -0.0409 -0.2245 C 0 0 0 0 0 0 2.2349 1.1040 -0.1151 C 0 0 0 0 0 0 3.7291 1.0922 -0.0147 C 0 0 0 0 0 0 4.4281 0.1761 -0.4375 O 0 0 0 0 0 0 4.2684 2.1109 0.6446 N 0 0 0 0 0 0 1.9439 -1.3145 -0.2733 N 0 0 0 0 0 0 1.2902 -2.4843 -0.1938 C 0 0 0 0 0 0 0.0784 -2.6020 -0.0074 O 0 0 0 0 0 0 2.1694 -3.7311 -0.3281 C 0 0 0 0 0 0 1.3834 -4.9524 -0.1298 N 0 0 0 0 0 0 1.2630 -5.5773 1.0436 C 0 0 0 0 0 0 1.7534 -5.2156 2.1117 O 0 0 0 0 0 0 0.4508 -6.8557 0.9071 C 0 0 0 0 0 0 0.1695 -6.9207 -0.5980 C 0 0 0 0 0 0 0.8586 -5.6715 -1.1247 C 0 0 0 0 0 0 0.9278 -5.4105 -2.3242 O 0 0 0 0 0 0 1.9056 3.2889 -0.1045 H 0 0 0 0 0 0 -0.6967 2.7961 -0.2878 H 0 0 0 0 0 0 3.6780 2.8144 1.0543 H 0 0 0 0 0 0 5.2684 2.1192 0.7625 H 0 0 0 0 0 0 2.9484 -1.3769 -0.3836 H 0 0 0 0 0 0 2.6363 -3.7293 -1.3145 H 0 0 0 0 0 0 2.9816 -3.6768 0.3988 H 0 0 0 0 0 0 -0.4649 -6.7809 1.4936 H 0 0 0 0 0 0 1.0298 -7.7104 1.2564 H 0 0 0 0 0 0 -0.8971 -6.8799 -0.8190 H 0 0 0 0 0 0 0.5961 -7.8108 -1.0601 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 M END > ZINC04281514 > -60.5169 > 0.000105582 > 1 > ZINC04281514-855 $$$$ ZINC04304475 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -2.4673 3.8830 -1.6208 C 0 0 0 0 0 0 -2.2425 2.5849 -0.8100 C 0 0 2 0 0 0 -2.2237 2.9670 0.6982 C 0 0 0 0 0 0 -1.3654 1.9686 1.4727 C 0 0 0 0 0 0 0.0639 1.7340 0.4023 S 0 0 0 0 0 0 0.5628 0.3614 0.5446 O 0 0 0 0 0 0 0.9399 2.9021 0.5525 O 0 0 0 0 0 0 -0.8773 1.9135 -1.1396 C 0 0 0 0 0 0 -3.3791 1.6523 -0.9751 N 0 0 0 0 0 0 -3.8188 1.0004 -2.0862 C 0 0 0 0 0 0 -3.1657 1.0536 -3.6236 S 0 0 0 0 0 0 -4.9077 0.2698 -1.7464 N 0 0 0 0 0 0 -5.7006 -0.5579 -2.6476 C 0 0 0 0 0 0 -6.5206 -1.5523 -1.8135 C 0 0 0 0 0 0 -7.0455 -0.9077 -0.6611 O 0 0 0 0 0 0 -2.4320 3.7187 -2.6965 H 0 0 0 0 0 0 -3.4336 4.3338 -1.3924 H 0 0 0 0 0 0 -1.6993 4.6259 -1.4017 H 0 0 0 0 0 0 -1.7539 3.9455 0.8173 H 0 0 0 0 0 0 -3.2227 3.0640 1.1248 H 0 0 0 0 0 0 -1.8446 0.9984 1.5891 H 0 0 0 0 0 0 -1.0228 2.3287 2.4415 H 0 0 0 0 0 0 -0.2677 2.4990 -1.8261 H 0 0 0 0 0 0 -0.9744 0.9176 -1.5687 H 0 0 0 0 0 0 -3.9109 1.4977 -0.1338 H 0 0 0 0 0 0 -5.2905 0.2875 -0.8103 H 0 0 0 0 0 0 -6.3621 0.0939 -3.2199 H 0 0 0 0 0 0 -5.0783 -1.0992 -3.3620 H 0 0 0 0 0 0 -7.3284 -1.9736 -2.4140 H 0 0 0 0 0 0 -5.8896 -2.3839 -1.4949 H 0 0 0 0 0 0 -7.6437 -1.5021 -0.2290 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 M END > ZINC04304475 > 2_S_9_8_3_1 > -51.7142 > 0.000108679 > 1 > 2_S_9_8_3_1 > 2_S_9_8_3_1 > ZINC04304475-856 $$$$ ZINC04316230 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 -1.2092 10.0285 0.0696 C 0 0 0 0 0 0 -1.3320 8.6174 0.0625 O 0 0 0 0 0 0 -0.2195 7.8605 0.0483 C 0 0 0 0 0 0 0.9194 8.3315 0.0410 O 0 0 0 0 0 0 -0.5080 6.3977 0.0423 C 0 0 0 0 0 0 -1.8320 5.8959 0.0510 C 0 0 0 0 0 0 -2.0684 4.5074 0.0450 C 0 0 0 0 0 0 -0.9843 3.6055 0.0303 C 0 0 0 0 0 0 0.3428 4.0933 0.0215 C 0 0 0 0 0 0 0.5706 5.4842 0.0275 C 0 0 0 0 0 0 1.4418 3.2239 0.0068 N 0 0 0 0 0 0 1.2153 1.9445 0.0013 C 0 0 0 0 0 0 -0.0771 1.3612 0.0093 N 0 0 0 0 0 0 -1.2025 2.1185 0.0236 C 0 0 0 0 0 0 -2.3464 1.6539 0.0309 O 0 0 0 0 0 0 -0.1665 -0.0139 0.0021 N 0 0 0 0 0 0 1.0238 -0.4821 -0.0111 C 0 0 0 0 0 0 2.4254 0.6094 -0.0170 S 0 0 0 0 0 0 1.3341 -1.8222 -0.0216 N 0 0 0 0 0 0 -0.6810 10.3768 -0.8190 H 0 0 0 0 0 0 -2.1975 10.4878 0.0810 H 0 0 0 0 0 0 -0.6653 10.3665 0.9526 H 0 0 0 0 0 0 -2.6796 6.5661 0.0623 H 0 0 0 0 0 0 -3.0827 4.1327 0.0517 H 0 0 0 0 0 0 1.5870 5.8540 0.0208 H 0 0 0 0 0 0 0.6186 -2.5346 -0.0194 H 0 0 0 0 0 0 2.2723 -2.1917 -0.0320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 M END > ZINC04316230 > 2.85727 > 0.00015763 > 1 > ZINC04316230-857 $$$$ ZINC04318064 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.1515 6.1805 -1.2701 C 0 0 0 0 0 0 2.0731 5.0922 -1.2892 C 0 0 1 0 0 0 2.3881 4.2902 -1.9597 H 0 0 0 0 0 0 1.8160 4.5073 0.1106 C 0 0 0 0 0 0 0.8792 3.3879 0.0893 N 0 0 0 0 0 0 1.1517 2.0257 -0.0064 C 0 0 0 0 0 0 2.4268 1.3309 -0.1589 C 0 0 0 0 0 0 3.5032 1.9152 -0.2598 O 0 0 0 0 0 0 2.3068 -0.0094 -0.1942 N 0 0 0 0 0 0 3.1570 -0.5373 -0.2928 H 0 0 0 0 0 0 1.1595 -0.7343 -0.1200 C 0 0 0 0 0 0 1.2155 -1.9614 -0.1697 O 0 0 0 0 0 0 -0.0226 -0.0534 0.0044 N 0 0 0 0 0 0 -0.0309 1.3668 0.0634 C 0 0 0 0 0 0 -1.0910 2.2605 0.1752 N 0 0 0 0 0 0 -0.4696 3.4369 0.1665 C 0 0 0 0 0 0 -1.1240 4.6441 0.2134 N 0 0 0 0 0 0 -1.2876 -0.7853 0.0810 C 0 0 0 0 0 0 0.8814 5.6660 -1.7922 O 0 0 0 0 0 0 4.0968 5.7836 -0.8978 H 0 0 0 0 0 0 3.3367 6.5787 -2.2681 H 0 0 0 0 0 0 2.8663 7.0127 -0.6251 H 0 0 0 0 0 0 1.4265 5.2762 0.7794 H 0 0 0 0 0 0 2.7497 4.1775 0.5645 H 0 0 0 0 0 0 -0.6284 5.3914 -0.2646 H 0 0 0 0 0 0 -2.1146 4.6097 0.0338 H 0 0 0 0 0 0 -1.4377 -1.3813 -0.8201 H 0 0 0 0 0 0 -1.2857 -1.4606 0.9375 H 0 0 0 0 0 0 -2.1467 -0.1224 0.1857 H 0 0 0 0 0 0 1.0172 5.9086 -2.6976 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC04318064 > 2_S_19_4_1_3 > -62.2785 > 8.28868e-05 > 1 > 2_S_19_4_1_3 > 2_S_19_4_1_3 > ZINC04318064-858 $$$$ ZINC04338193 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.9061 4.0668 -0.2019 C 0 0 0 0 0 0 2.5754 3.4286 -0.3981 C 0 0 0 0 0 0 1.5913 3.0359 0.4637 C 0 0 0 0 0 0 0.5978 2.5035 -0.4041 C 0 0 0 0 0 0 0.9453 2.5645 -1.6741 N 0 0 0 0 0 0 2.2131 3.1576 -1.6806 O 0 0 0 0 0 0 -0.6438 1.9497 -0.0316 N 0 0 0 0 0 0 -1.1836 1.8218 1.1913 C 0 0 0 0 0 0 -0.6383 2.1764 2.2344 O 0 0 0 0 0 0 -2.5611 1.1670 1.2629 C 0 0 0 0 0 0 -3.6641 1.6161 -0.1127 S 0 0 0 0 0 0 -5.1464 0.6320 0.3048 C 0 0 0 0 0 0 -5.2564 -0.1528 1.3425 N 0 0 0 0 0 0 -6.5241 -0.8845 1.5473 N 0 0 0 0 0 0 -7.4913 -0.7411 0.7203 C 0 0 0 0 0 0 -7.4027 0.1574 -0.4853 C 0 0 0 0 0 0 -8.3468 0.2893 -1.2701 O 0 0 0 0 0 0 -6.2108 0.7923 -0.6175 N 0 0 0 0 0 0 -6.0696 1.6332 -1.7338 N 0 0 0 0 0 0 4.6991 3.4293 -0.5927 H 0 0 0 0 0 0 3.9536 5.0235 -0.7219 H 0 0 0 0 0 0 4.1024 4.2443 0.8553 H 0 0 0 0 0 0 1.5835 3.1169 1.5405 H 0 0 0 0 0 0 -1.2049 1.6308 -0.8050 H 0 0 0 0 0 0 -2.4302 0.0847 1.2847 H 0 0 0 0 0 0 -3.0383 1.4470 2.2032 H 0 0 0 0 0 0 -8.4230 -1.2877 0.8866 H 0 0 0 0 0 0 -6.8829 1.4818 -2.3325 H 0 0 0 0 0 0 -6.0896 2.6021 -1.4232 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC04338193 > 14.2396 > 0.000164957 > 1 > ZINC04338193-859 $$$$ ZINC04353574 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -2.7800 4.4872 1.5345 C 0 0 0 0 0 0 -2.0072 3.3101 1.9386 N 0 0 0 0 0 0 -2.2623 2.7205 3.1989 C 0 0 0 0 0 0 -1.5352 1.6380 3.5437 C 0 0 0 0 0 0 -0.5120 1.0432 2.7056 C 0 0 0 0 0 0 0.1081 0.0528 3.0954 O 0 0 0 0 0 0 -0.3367 1.6793 1.5106 N 0 0 0 0 0 0 -1.0496 2.7905 1.1017 C 0 0 0 0 0 0 -0.8351 3.3131 0.0037 O 0 0 0 0 0 0 0.6810 1.1563 0.5795 C 0 0 0 0 0 0 -1.9618 1.2516 4.7969 N 0 0 0 0 0 0 -1.6235 0.4718 5.3506 H 0 0 0 0 0 0 -2.9249 2.1271 5.1357 C 0 0 0 0 0 0 -3.1684 3.0592 4.2089 N 0 0 0 0 0 0 -3.6559 2.1170 6.3543 N 0 0 0 0 0 0 -3.5827 1.2806 7.4253 C 0 0 0 0 0 0 -2.6005 -0.0330 7.6791 S 0 0 0 0 0 0 -4.4638 1.6317 8.3765 N 0 0 0 0 0 0 -2.1169 5.3337 1.3516 H 0 0 0 0 0 0 -3.3304 4.2841 0.6149 H 0 0 0 0 0 0 -3.5033 4.7926 2.2906 H 0 0 0 0 0 0 1.2189 0.2794 0.9428 H 0 0 0 0 0 0 1.4297 1.9214 0.3681 H 0 0 0 0 0 0 0.2183 0.8735 -0.3674 H 0 0 0 0 0 0 -4.3277 2.8646 6.3957 H 0 0 0 0 0 0 -5.0853 2.4178 8.2803 H 0 0 0 0 0 0 -4.4792 1.0629 9.2124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 M END > ZINC04353574 > -29.9453 > 0.000119694 > 1 > ZINC04353574-860 $$$$ ZINC04363505 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 4.8768 -0.8634 3.6177 C 0 0 0 0 0 0 4.2971 -0.3269 2.4264 C 0 0 0 0 0 0 2.9226 -0.4729 2.3779 C 0 0 0 0 0 0 2.3354 -1.2823 3.8154 S 0 0 0 0 0 0 3.9462 -1.4101 4.4566 C 0 0 0 0 0 0 4.2553 -2.1789 6.0201 S 0 0 0 0 0 0 3.4222 -3.3831 6.1156 O 0 0 0 0 0 0 5.7140 -2.2224 6.1784 O 0 0 0 0 0 0 3.6772 -1.0587 7.1538 N 0 0 0 0 0 0 2.0073 -0.0544 1.4080 N 0 0 0 0 0 0 1.8070 -0.9329 0.2581 C 0 0 0 0 0 0 1.0582 -0.2015 -0.8721 C 0 0 0 0 0 0 -0.1605 0.3436 -0.3735 O 0 0 0 0 0 0 0.0792 1.3005 0.6543 C 0 0 0 0 0 0 0.7891 0.6255 1.8437 C 0 0 0 0 0 0 5.1338 0.2975 1.4402 N 0 3 0 0 0 0 6.2151 0.7394 1.8196 O 0 0 0 0 0 0 4.7532 0.3326 0.2751 O 0 5 0 0 0 0 5.9378 -0.8361 3.8194 H 0 0 0 0 0 0 3.5230 -1.5496 8.0317 H 0 0 0 0 0 0 4.3708 -0.3238 7.2684 H 0 0 0 0 0 0 1.2322 -1.8052 0.5729 H 0 0 0 0 0 0 2.7633 -1.3031 -0.1135 H 0 0 0 0 0 0 0.8325 -0.8952 -1.6822 H 0 0 0 0 0 0 1.6786 0.5898 -1.2966 H 0 0 0 0 0 0 0.6764 2.1269 0.2653 H 0 0 0 0 0 0 -0.8731 1.7222 0.9764 H 0 0 0 0 0 0 0.1136 -0.0982 2.3023 H 0 0 0 0 0 0 1.0265 1.3703 2.6045 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 20 1 0 0 0 9 21 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC04363505 > 3.52407 > 6.99444e-05 > 1 > ZINC04363505-861 $$$$ ZINC04369529 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.3812 1.9117 0.2859 C 0 0 0 0 0 0 -0.2503 1.0717 0.2788 C 0 0 0 0 0 0 1.0281 1.5979 -0.0135 C 0 0 0 0 0 0 1.1634 2.9860 -0.2844 C 0 0 0 0 0 0 0.0348 3.8271 -0.2756 C 0 0 0 0 0 0 -1.2308 3.2825 0.0083 C 0 0 0 0 0 0 -2.6758 4.3329 0.0089 S 0 0 0 0 0 0 -3.4847 4.0501 1.2010 O 0 0 0 0 0 0 -2.2694 5.7015 -0.3348 O 0 0 0 0 0 0 -3.5533 3.7539 -1.3247 N 0 0 0 0 0 0 2.3799 3.5026 -0.5133 N 0 0 0 0 0 0 2.1105 0.7856 -0.0273 N 0 0 0 0 0 0 2.8192 0.4931 -1.2749 C 0 0 0 0 0 0 4.3039 0.1732 -1.0169 C 0 0 0 0 0 0 4.4143 -0.8870 -0.0725 O 0 0 0 0 0 0 3.8282 -0.5365 1.1770 C 0 0 0 0 0 0 2.3272 -0.2424 0.9900 C 0 0 0 0 0 0 -2.3643 1.5183 0.5010 H 0 0 0 0 0 0 -0.3743 0.0192 0.4844 H 0 0 0 0 0 0 0.1259 4.8836 -0.4804 H 0 0 0 0 0 0 -4.5016 4.1171 -1.2591 H 0 0 0 0 0 0 -3.1039 4.0822 -2.1764 H 0 0 0 0 0 0 3.1029 2.8400 -0.2588 H 0 0 0 0 0 0 2.5573 4.4435 -0.1968 H 0 0 0 0 0 0 2.3413 -0.3627 -1.7536 H 0 0 0 0 0 0 2.7342 1.3225 -1.9784 H 0 0 0 0 0 0 4.8329 1.0560 -0.6545 H 0 0 0 0 0 0 4.7890 -0.1273 -1.9458 H 0 0 0 0 0 0 4.3415 0.3273 1.6027 H 0 0 0 0 0 0 3.9641 -1.3616 1.8764 H 0 0 0 0 0 0 1.8950 0.0738 1.9407 H 0 0 0 0 0 0 1.8097 -1.1554 0.6924 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 M END > ZINC04369529 > -13.1157 > 0.000101129 > 1 > ZINC04369529-862 $$$$ ZINC04443162 3D Structure written by MMmdl. 23 24 0 0 1 0 999 V2000 -6.2952 0.3565 0.0356 C 0 0 0 0 0 0 -4.8071 0.3106 0.0168 C 0 0 0 0 0 0 -4.1291 -0.8385 -0.0609 N 0 0 0 0 0 0 -2.7554 -0.6411 -0.0635 N 0 0 0 0 0 0 -2.4339 0.6559 0.0126 C 0 0 0 0 0 0 -3.8030 1.7538 0.0946 S 0 0 0 0 0 0 -1.1066 1.1528 0.0289 N 0 0 0 0 0 0 0.0546 0.4791 -0.0248 C 0 0 0 0 0 0 0.1444 -0.7419 -0.1007 O 0 0 0 0 0 0 1.1781 1.4004 0.0197 C 0 0 0 0 0 0 2.4749 1.0170 -0.0177 C 0 0 0 0 0 0 3.5619 1.9951 0.0307 C 0 0 0 0 0 0 3.4300 3.2143 0.1069 O 0 0 0 0 0 0 4.7624 1.4143 -0.0178 N 0 0 0 0 0 0 4.7726 0.0968 -0.0987 C 0 0 0 0 0 0 5.8028 -0.5670 -0.1504 O 0 0 0 0 0 0 3.1894 -0.6075 -0.1250 S 0 0 0 0 0 0 -6.6916 -0.0919 -0.8754 H 0 0 0 0 0 0 -6.6727 -0.2004 0.8932 H 0 0 0 0 0 0 -6.6452 1.3863 0.1025 H 0 0 0 0 0 0 -1.0351 2.1532 0.0895 H 0 0 0 0 0 0 0.9792 2.4612 0.0869 H 0 0 0 0 0 0 5.6141 1.9467 0.0058 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M END > ZINC04443162 > -51.1547 > 0.000100125 > 1 > ZINC04443162-863 $$$$ ZINC04443208 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.1774 1.0744 -0.0040 C 0 0 0 0 0 0 -0.5535 1.5360 1.2393 C 0 0 0 0 0 0 0.0981 1.7922 2.3975 C 0 0 0 0 0 0 -0.6445 2.2355 3.5738 C 0 0 0 0 0 0 -0.1376 2.4903 4.6631 O 0 0 0 0 0 0 -1.9753 2.3551 3.3905 N 0 0 0 0 0 0 -2.4904 2.6600 4.1979 H 0 0 0 0 0 0 -2.6196 2.0829 2.1815 C 0 0 0 0 0 0 -1.9421 1.6904 1.1489 N 0 0 0 0 0 0 -3.9930 2.2772 2.2331 N 0 0 0 0 0 0 -4.8443 2.0681 1.1467 C 0 0 0 0 0 0 -6.1935 2.2283 1.0935 C 0 0 0 0 0 0 -6.9774 1.9653 -0.1462 C 0 0 0 0 0 0 -8.2265 2.0997 -0.2430 N 0 0 0 0 0 0 -8.8989 2.5398 0.9536 C 0 0 0 0 0 0 -8.3757 2.8062 2.0894 N 0 0 0 0 0 0 -6.9915 2.6757 2.2591 C 0 0 0 0 0 0 -6.4815 2.9312 3.3521 O 0 0 0 0 0 0 -10.6515 2.7350 0.8404 S 0 0 0 0 0 0 -6.2386 1.5514 -1.2244 O 0 0 0 0 0 0 0.6939 0.1334 0.1862 H 0 0 0 0 0 0 0.9137 1.8179 -0.3099 H 0 0 0 0 0 0 -0.5145 0.9206 -0.8330 H 0 0 0 0 0 0 1.1691 1.6723 2.4646 H 0 0 0 0 0 0 -4.4611 2.5860 3.0744 H 0 0 0 0 0 0 -4.3132 1.7385 0.2628 H 0 0 0 0 0 0 -10.8240 3.1296 2.1038 H 0 0 0 0 0 0 -6.8825 1.4346 -1.9061 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 27 1 0 0 0 20 28 1 0 0 0 M END > ZINC04443208 > -28.4947 > 0.00022843 > 1 > ZINC04443208-864 $$$$ ZINC04467870 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -6.6433 -0.8537 4.4281 C 0 0 0 0 0 0 -5.1910 -1.0981 4.0582 C 0 0 0 0 0 0 -4.3356 -0.0965 3.7298 C 0 0 0 0 0 0 -3.0041 -0.2976 3.3895 N 0 0 0 0 0 0 -2.5150 -1.6180 3.3134 C 0 0 0 0 0 0 -1.3709 -1.9013 2.9761 O 0 0 0 0 0 0 -3.3885 -2.6367 3.6589 N 0 0 0 0 0 0 -3.0335 -3.5769 3.6118 H 0 0 0 0 0 0 -4.7128 -2.4801 4.0430 C 0 0 0 0 0 0 -5.3811 -3.4708 4.3314 O 0 0 0 0 0 0 -2.1472 0.8786 2.9643 C 0 0 1 0 0 0 -2.7392 1.7750 3.1555 H 0 0 0 0 0 0 -0.7709 0.9678 3.6517 C 0 0 0 0 0 0 0.2047 1.1436 2.4786 C 0 0 2 0 0 0 0.8917 1.9678 2.6783 H 0 0 0 0 0 0 -0.7428 1.5383 1.3285 C 0 0 2 0 0 0 -0.9728 2.6022 1.4211 H 0 0 0 0 0 0 -1.9156 0.7854 1.6010 O 0 0 0 0 0 0 -0.2431 1.2354 -0.0943 C 0 0 0 0 0 0 -0.9298 2.0505 -1.0271 O 0 0 0 0 0 0 0.9768 -0.0720 2.1721 N 0 0 0 0 0 0 1.7397 -0.4977 3.0486 N 0 3 0 0 0 0 2.4699 -0.7506 3.8834 N 0 5 0 0 0 0 -7.2993 -1.3737 3.7290 H 0 0 0 0 0 0 -6.8450 -1.2379 5.4287 H 0 0 0 0 0 0 -6.8994 0.2051 4.4115 H 0 0 0 0 0 0 -4.7235 0.9115 3.7315 H 0 0 0 0 0 0 -0.7690 1.8466 4.2966 H 0 0 0 0 0 0 -0.5654 0.1048 4.2832 H 0 0 0 0 0 0 -0.3760 0.1780 -0.3294 H 0 0 0 0 0 0 0.8225 1.4531 -0.1772 H 0 0 0 0 0 0 -0.8274 1.6707 -1.8870 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 22 2 0 0 0 22 23 2 0 0 0 M CHG 2 22 1 23 -1 M END > ZINC04467870 > 11_R_18_4_13_12 > 14_R_21_16_13_15 > 16_S_18_19_14_17 > -12.478 > 0.000128653 > 1 > 11_R_18_4_13_12 > 14_R_21_16_13_15 > 16_S_18_19_14_17 > 11_R_18_4_13_12 > 14_R_21_16_13_15 > 16_S_18_19_14_17 > ZINC04467870-865 $$$$ ZINC04468452 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 2.6273 5.2299 0.1366 C 0 0 0 0 0 0 2.4791 3.7782 0.0448 N 0 0 0 0 0 0 1.2519 3.2067 0.0564 C 0 0 0 0 0 0 0.0044 3.8623 0.1560 C 0 0 0 0 0 0 -1.1756 3.0835 0.1543 C 0 0 0 0 0 0 -1.1002 1.6752 0.0509 C 0 0 0 0 0 0 0.1422 1.0161 -0.0452 C 0 0 0 0 0 0 1.2971 1.8138 -0.0408 C 0 0 0 0 0 0 2.9268 1.2351 -0.1456 S 0 0 0 0 0 0 3.5944 2.9343 -0.0513 C 0 0 0 0 0 0 4.8227 3.3400 -0.0670 N 0 0 0 0 0 0 5.6918 2.3088 -0.1549 N 0 0 0 0 0 0 -2.6105 0.7205 0.0686 S 0 0 0 0 0 0 -3.4888 1.1788 -1.0142 O 0 0 0 0 0 0 -2.2654 -0.6972 0.2311 O 0 0 0 0 0 0 -3.3390 1.1987 1.5265 N 0 0 0 0 0 0 2.2108 5.5929 1.0762 H 0 0 0 0 0 0 3.6675 5.5551 0.0950 H 0 0 0 0 0 0 2.1029 5.7165 -0.6858 H 0 0 0 0 0 0 -0.0600 4.9377 0.2329 H 0 0 0 0 0 0 -2.1461 3.5537 0.2287 H 0 0 0 0 0 0 0.1986 -0.0600 -0.1205 H 0 0 0 0 0 0 6.6433 2.5431 -0.4197 H 0 0 0 0 0 0 5.2999 1.4085 -0.4170 H 0 0 0 0 0 0 -4.3204 0.9309 1.4899 H 0 0 0 0 0 0 -2.8705 0.7249 2.2955 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 M END > ZINC04468452 > -16.1833 > 0.000146752 > 1 > ZINC04468452-866 $$$$ ZINC04469868 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -3.7317 -0.6712 -0.4150 C 0 0 0 0 0 0 -2.4774 -0.0385 -0.1995 C 0 0 0 0 0 0 -2.4271 1.3777 0.0180 C 0 0 0 0 0 0 -3.6259 2.1349 0.0260 C 0 0 0 0 0 0 -4.8424 1.4700 -0.1737 C 0 0 0 0 0 0 -4.8933 0.1121 -0.3877 C 0 0 0 0 0 0 -6.1814 -0.2734 -0.5629 O 0 0 0 0 0 0 -6.9532 0.8941 -0.4394 C 0 0 0 0 0 0 -6.0974 1.9834 -0.2028 O 0 0 0 0 0 0 -1.1599 2.0990 0.2362 N 0 3 0 0 0 0 -0.9930 3.1409 -0.3875 O 0 0 0 0 0 0 -0.3575 1.6453 1.0439 O 0 5 0 0 0 0 -1.2432 -0.8541 -0.2776 C 0 0 0 0 0 0 -1.0295 -1.9819 0.3116 N 0 0 0 0 0 0 -1.9452 -2.4745 1.1958 N 0 0 0 0 0 0 -1.8600 -3.6689 1.8236 C 0 0 0 0 0 0 -3.0088 -4.2399 2.8571 S 0 0 0 0 0 0 -0.7436 -4.3482 1.5194 N 0 0 0 0 0 0 -3.8062 -1.7312 -0.6155 H 0 0 0 0 0 0 -3.6041 3.2032 0.1865 H 0 0 0 0 0 0 -7.5164 1.0614 -1.3587 H 0 0 0 0 0 0 -7.6497 0.7865 0.3935 H 0 0 0 0 0 0 -0.4329 -0.4525 -0.8877 H 0 0 0 0 0 0 -2.7532 -1.8966 1.3887 H 0 0 0 0 0 0 -0.0886 -3.9177 0.8840 H 0 0 0 0 0 0 -0.5872 -5.2487 1.9440 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC04469868 > -9.29752 > 0.000102351 > 1 > ZINC04469868-867 $$$$ ZINC04469957 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -3.0612 4.9277 1.9644 C 0 0 0 0 0 0 -2.9392 3.4759 1.8099 N 0 0 0 0 0 0 -3.1082 2.6495 2.9444 C 0 0 0 0 0 0 -2.9914 1.3194 2.7768 C 0 0 0 0 0 0 -2.7034 0.6824 1.5060 C 0 0 0 0 0 0 -2.6139 -0.5451 1.4448 O 0 0 0 0 0 0 -2.5563 1.5560 0.4682 N 0 0 0 0 0 0 -2.6648 2.9300 0.5791 C 0 0 0 0 0 0 -2.5187 3.6583 -0.4066 O 0 0 0 0 0 0 -2.2609 1.0117 -0.8705 C 0 0 0 0 0 0 -3.1957 0.7397 4.0124 N 0 0 0 0 0 0 -3.1705 -0.2518 4.2051 H 0 0 0 0 0 0 -3.4275 1.7495 4.8744 C 0 0 0 0 0 0 -3.3872 2.9542 4.2768 N 0 0 0 0 0 0 -3.6841 1.4916 6.2742 C 0 0 0 0 0 0 -3.9210 2.3502 7.2107 N 0 0 0 0 0 0 -3.9485 3.6830 6.9195 N 0 0 0 0 0 0 -4.1839 4.6778 7.8048 C 0 0 0 0 0 0 -4.2084 6.2779 7.4114 S 0 0 0 0 0 0 -4.3991 4.2332 9.0528 N 0 0 0 0 0 0 -2.1342 5.4219 1.6705 H 0 0 0 0 0 0 -3.8634 5.3126 1.3334 H 0 0 0 0 0 0 -3.2799 5.2240 2.9907 H 0 0 0 0 0 0 -2.1845 -0.0759 -0.9099 H 0 0 0 0 0 0 -1.3146 1.4094 -1.2406 H 0 0 0 0 0 0 -3.0408 1.3003 -1.5771 H 0 0 0 0 0 0 -3.6762 0.4433 6.5736 H 0 0 0 0 0 0 -3.7732 3.9227 5.9427 H 0 0 0 0 0 0 -4.3674 3.2387 9.2123 H 0 0 0 0 0 0 -4.5837 4.9039 9.7819 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC04469957 > -26.4586 > 0.00010216 > 1 > ZINC04469957-868 $$$$ ZINC04478080 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -7.0201 -1.5604 0.0150 C 0 0 0 0 0 0 -5.6652 -2.1838 -0.0110 C 0 0 0 0 0 0 -4.4101 -1.6478 -0.0131 C 0 0 0 0 0 0 -3.5011 -2.7542 -0.0469 C 0 0 0 0 0 0 -4.1678 -3.9014 -0.0661 N 0 0 0 0 0 0 -5.4703 -3.5469 -0.0453 N 0 0 0 0 0 0 -6.2034 -4.2431 -0.0554 H 0 0 0 0 0 0 -1.9981 -2.7910 -0.0633 C 0 0 0 0 0 0 -4.1383 -0.2608 0.0127 N 0 0 0 0 0 0 -2.9390 0.0677 0.0089 N 0 0 0 0 0 0 -2.5100 1.3859 0.0309 C 0 0 0 0 0 0 -1.2415 1.9316 0.0323 C 0 0 0 0 0 0 -1.3301 3.3342 0.0594 N 0 0 0 0 0 0 -2.6356 3.5767 0.0729 C 0 0 0 0 0 0 -3.3786 2.4677 0.0571 N 0 0 0 0 0 0 -4.3861 2.4183 0.0628 H 0 0 0 0 0 0 0.0603 1.2022 0.0093 C 0 0 0 0 0 0 0.1903 -0.0173 -0.0150 O 0 0 0 0 0 0 1.0952 2.0281 0.0181 N 0 0 0 0 0 0 -7.3897 -1.4028 -0.9981 H 0 0 0 0 0 0 -7.7340 -2.1904 0.5456 H 0 0 0 0 0 0 -6.9916 -0.5936 0.5175 H 0 0 0 0 0 0 -1.5854 -2.3094 0.8230 H 0 0 0 0 0 0 -1.6201 -3.8129 -0.0897 H 0 0 0 0 0 0 -1.6037 -2.2708 -0.9360 H 0 0 0 0 0 0 -3.0536 4.5731 0.0945 H 0 0 0 0 0 0 2.0356 1.6782 0.0050 H 0 0 0 0 0 0 0.8487 3.0091 0.0386 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 M END > ZINC04478080 > -21.9468 > 0.000144504 > 1 > ZINC04478080-869 $$$$ ZINC04510620 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.6542 1.4922 -2.6498 C 0 0 0 0 0 0 0.1369 1.1027 -1.3887 O 0 0 0 0 0 0 0.8687 1.6429 -0.2995 C 0 0 0 0 0 0 0.1913 1.2044 1.0032 C 0 0 0 0 0 0 -0.0004 -0.2458 0.9924 N 0 0 1 0 0 0 -1.5902 -0.8734 1.1073 S 0 0 0 0 0 0 -1.4613 -2.3366 1.1247 O 0 0 0 0 0 0 -2.2652 -0.1545 2.1975 O 0 0 0 0 0 0 -2.3236 -0.3944 -0.4521 C 0 0 0 0 0 0 -3.1517 0.7586 -0.5170 C 0 0 0 0 0 0 -3.7046 1.1786 -1.7514 C 0 0 0 0 0 0 -3.3919 0.4036 -2.8801 C 0 0 0 0 0 0 -2.5958 -0.7221 -2.8082 C 0 0 0 0 0 0 -2.0378 -1.1684 -1.6014 C 0 0 0 0 0 0 -2.5014 -1.2220 -4.1098 N 0 0 0 0 0 0 -1.9866 -2.0448 -4.3797 H 0 0 0 0 0 0 -3.2013 -0.4411 -4.9475 C 0 0 0 0 0 0 -3.3104 -0.5948 -6.1557 O 0 0 0 0 0 0 -3.7511 0.5452 -4.2218 N 0 0 0 0 0 0 -4.3332 1.2792 -4.5915 H 0 0 0 0 0 0 0.6225 2.5755 -2.7728 H 0 0 0 0 0 0 1.6836 1.1546 -2.7770 H 0 0 0 0 0 0 0.0538 1.0475 -3.4441 H 0 0 0 0 0 0 0.8980 2.7323 -0.3563 H 0 0 0 0 0 0 1.8992 1.2844 -0.3291 H 0 0 0 0 0 0 -0.7692 1.7088 1.1170 H 0 0 0 0 0 0 0.7958 1.4817 1.8673 H 0 0 0 0 0 0 0.4757 -0.6818 0.2051 H 0 0 0 0 0 0 -3.3481 1.3195 0.3853 H 0 0 0 0 0 0 -4.3301 2.0568 -1.8181 H 0 0 0 0 0 0 -1.4088 -2.0440 -1.5399 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 M END > ZINC04510620 > -29.7938 > 5.55944e-05 > 1 > 5_S_6_4_28 > 5_S_6_4_28 > ZINC04510620-870 $$$$ ZINC04530571 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -4.8376 6.4058 -1.5673 C 0 0 0 0 0 0 -3.6329 6.7149 -0.7025 C 0 0 0 0 0 0 -2.4803 5.9000 -0.7364 C 0 0 0 0 0 0 -1.3825 6.2541 0.0820 C 0 0 0 0 0 0 -1.5066 7.3771 0.9300 C 0 0 0 0 0 0 -2.7074 8.1121 0.8824 C 0 0 0 0 0 0 -3.7472 7.7976 0.0860 N 0 0 0 0 0 0 -0.3810 7.8278 1.8456 C 0 0 0 0 0 0 -0.1212 6.9081 2.8861 O 0 0 0 0 0 0 -0.1751 5.4172 0.0944 C 0 0 0 0 0 0 0.7174 5.2554 -0.9088 C 0 0 0 0 0 0 1.7906 4.2610 -0.7650 C 0 0 0 0 0 0 1.9950 3.5950 0.2502 O 0 0 0 0 0 0 2.5860 4.0734 -1.8300 N 0 0 0 0 0 0 2.5153 4.7187 -3.0012 C 0 0 0 0 0 0 3.2827 4.4662 -3.9217 O 0 0 0 0 0 0 1.5746 5.6654 -3.1095 N 0 0 0 0 0 0 0.6858 6.0251 -2.1692 C 0 0 0 0 0 0 -0.0571 6.9760 -2.4124 O 0 0 0 0 0 0 -2.4237 4.7929 -1.5425 O 0 0 0 0 0 0 -5.2381 5.4230 -1.3201 H 0 0 0 0 0 0 -5.6296 7.1406 -1.4177 H 0 0 0 0 0 0 -4.5588 6.4211 -2.6207 H 0 0 0 0 0 0 -2.8413 8.9860 1.5030 H 0 0 0 0 0 0 0.5248 7.9711 1.2546 H 0 0 0 0 0 0 -0.6226 8.7967 2.2852 H 0 0 0 0 0 0 0.5651 7.2514 3.4398 H 0 0 0 0 0 0 -0.0756 4.8112 0.9834 H 0 0 0 0 0 0 3.3050 3.3737 -1.7387 H 0 0 0 0 0 0 1.5373 6.1728 -3.9789 H 0 0 0 0 0 0 -3.2065 4.6673 -2.0564 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 20 31 1 0 0 0 M END > ZINC04530571 > -88.6853 > 6.12404e-05 > 1 > ZINC04530571-871 $$$$ ZINC04533229 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.0753 1.8456 -0.8287 C 0 0 0 0 0 0 -0.8024 2.4229 -0.4203 N 0 0 0 0 0 0 -0.5191 3.7718 -0.2306 C 0 0 0 0 0 0 -1.3795 4.9438 -0.3814 C 0 0 0 0 0 0 -2.5568 4.8716 -0.7241 O 0 0 0 0 0 0 -0.7547 6.1047 -0.1087 N 0 0 0 0 0 0 -1.3023 6.9438 -0.1968 H 0 0 0 0 0 0 0.5391 6.2720 0.2734 C 0 0 0 0 0 0 0.9661 7.4045 0.4873 O 0 0 0 0 0 0 1.3189 5.1525 0.4040 N 0 0 0 0 0 0 0.7760 3.8656 0.1449 C 0 0 0 0 0 0 1.3599 2.6075 0.2063 N 0 0 0 0 0 0 0.3643 1.7859 -0.1443 C 0 0 0 0 0 0 0.5362 0.0333 -0.2463 S 0 0 0 0 0 0 2.2873 -0.1199 0.2543 C 0 0 0 0 0 0 2.8260 -1.5505 0.2903 C 0 0 0 0 0 0 3.9664 -1.7662 0.6972 O 0 0 0 0 0 0 2.0222 -2.5349 -0.1345 N 0 0 0 0 0 0 2.4556 -3.8598 -0.1433 N 0 0 0 0 0 0 2.7190 5.2753 0.8121 C 0 0 0 0 0 0 -2.8610 2.1676 -0.1448 H 0 0 0 0 0 0 -2.3238 2.1837 -1.8350 H 0 0 0 0 0 0 -2.0432 0.7570 -0.8249 H 0 0 0 0 0 0 2.9087 0.4576 -0.4308 H 0 0 0 0 0 0 2.4157 0.3156 1.2457 H 0 0 0 0 0 0 1.0928 -2.3122 -0.4671 H 0 0 0 0 0 0 3.4750 -3.8483 -0.1993 H 0 0 0 0 0 0 2.2153 -4.2920 0.7469 H 0 0 0 0 0 0 3.2714 5.8869 0.0976 H 0 0 0 0 0 0 2.7900 5.7520 1.7906 H 0 0 0 0 0 0 3.2211 4.3100 0.8780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC04533229 > -44.3659 > 0.000163799 > 1 > ZINC04533229-872 $$$$ ZINC04605160 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 -0.2841 1.0542 -0.1302 C 0 0 0 0 0 0 0.8228 1.6825 0.3218 C 0 0 0 0 0 0 0.7574 3.1501 0.6229 C 0 0 0 0 0 0 1.7981 3.7274 1.0376 N 0 0 0 0 0 0 -0.4888 3.8628 0.4291 N 0 0 0 0 0 0 -1.4876 3.1634 -0.0079 C 0 0 0 0 0 0 -1.4430 1.7747 -0.3014 N 0 0 0 0 0 0 -2.7345 1.2657 -0.7724 C 0 0 2 0 0 0 -2.5512 0.7924 -1.7380 H 0 0 0 0 0 0 -3.5656 2.5662 -0.7812 C 0 0 2 0 0 0 -3.9199 2.8024 -1.7853 H 0 0 0 0 0 0 -2.7433 3.6229 -0.2552 O 0 0 0 0 0 0 -4.6899 2.2211 0.1855 C 0 0 1 0 0 0 -5.4917 1.7164 -0.3562 H 0 0 0 0 0 0 -4.0263 1.2270 1.1449 C 0 0 2 0 0 0 -3.3625 1.7498 1.8367 H 0 0 0 0 0 0 -3.2674 0.4440 0.2238 O 0 0 0 0 0 0 -5.0199 0.3337 1.9033 C 0 0 0 0 0 0 -4.3546 -0.3411 2.9545 O 0 0 0 0 0 0 -5.2012 3.3952 0.7856 O 0 0 0 0 0 0 1.9596 0.9842 0.4890 F 0 0 0 0 0 0 -0.2642 -0.0028 -0.3470 H 0 0 0 0 0 0 1.6379 4.7091 1.2082 H 0 0 0 0 0 0 -5.8078 0.9494 2.3401 H 0 0 0 0 0 0 -5.4988 -0.3796 1.2316 H 0 0 0 0 0 0 -4.9727 -0.8988 3.4024 H 0 0 0 0 0 0 -4.4608 3.9504 0.9976 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 25 1 0 0 0 19 26 1 0 0 0 20 27 1 0 0 0 M END > ZINC04605160 > 8_S_17_7_10_9 > 10_R_12_8_13_11 > 13_R_20_10_15_14 > 15_R_17_13_18_16 > 39.87 > 0.000110688 > 1 > 8_S_17_7_10_9 > 10_R_12_8_13_11 > 13_R_20_10_15_14 > 15_R_17_13_18_16 > 8_S_17_7_10_9 > 10_R_12_8_13_11 > 13_R_20_10_15_14 > 15_R_17_13_18_16 > ZINC04605160-873 $$$$ ZINC04605202 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.0614 -0.0153 0.3561 C 0 0 0 0 0 0 1.1255 -0.5454 0.2624 N 0 0 0 0 0 0 1.9769 0.5483 0.1156 C 0 0 0 0 0 0 1.2504 1.7227 0.1287 C 0 0 0 0 0 0 -0.0706 1.3580 0.2973 N 0 0 0 0 0 0 -1.2069 2.2699 0.3397 C 0 0 2 0 0 0 -0.8387 3.2812 0.5229 H 0 0 0 0 0 0 -2.2190 1.9241 1.4516 C 0 0 0 0 0 0 -3.5209 1.5554 0.7358 C 0 0 0 0 0 0 -3.4728 2.3403 -0.5773 C 0 0 1 0 0 0 -3.7048 3.3853 -0.3625 H 0 0 0 0 0 0 -1.9987 2.2528 -0.9809 C 0 0 0 0 0 0 -4.4392 1.8241 -1.6544 C 0 0 0 0 0 0 -5.7683 1.9918 -1.2086 O 0 0 0 0 0 0 1.7447 2.9947 -0.0018 N 0 0 0 0 0 0 3.0516 3.0449 -0.1448 C 0 0 0 0 0 0 3.8679 1.9235 -0.1670 N 0 0 0 0 0 0 3.4040 0.6140 -0.0422 C 0 0 0 0 0 0 4.2277 -0.2976 -0.0802 O 0 0 0 0 0 0 3.6134 4.2476 -0.2749 N 0 0 0 0 0 0 -0.9582 -0.6088 0.4682 H 0 0 0 0 0 0 -1.8840 1.1359 2.1268 H 0 0 0 0 0 0 -2.3887 2.8079 2.0688 H 0 0 0 0 0 0 -3.5419 0.4844 0.5311 H 0 0 0 0 0 0 -4.4061 1.7935 1.3273 H 0 0 0 0 0 0 -1.7045 3.0667 -1.6448 H 0 0 0 0 0 0 -1.8227 1.3209 -1.5206 H 0 0 0 0 0 0 -4.3016 2.3787 -2.5839 H 0 0 0 0 0 0 -4.2562 0.7710 -1.8736 H 0 0 0 0 0 0 -6.3604 1.6825 -1.8782 H 0 0 0 0 0 0 4.8659 1.9781 -0.2769 H 0 0 0 0 0 0 4.6054 4.3830 -0.3855 H 0 0 0 0 0 0 2.9981 5.0486 -0.2522 H 0 0 0 0 0 0 1 21 1 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 31 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 33 1 0 0 0 20 32 1 0 0 0 M END > ZINC04605202 > 6_R_5_12_8_7 > 10_S_13_12_9_11 > 0.0710898 > 0.000108451 > 1 > 6_R_5_12_8_7 > 10_S_13_12_9_11 > 6_R_5_12_8_7 > 10_S_13_12_9_11 > ZINC04605202-874 $$$$ ZINC04605493 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 2.2714 3.7154 -0.0159 C 0 0 0 0 0 0 1.0798 3.0908 -0.0450 C 0 0 0 0 0 0 1.0125 1.6065 -0.0428 C 0 0 0 0 0 0 -0.1160 1.0462 -0.0530 N 0 0 0 0 0 0 2.2472 0.8575 -0.0342 N 0 0 0 0 0 0 3.3630 1.5217 -0.0114 C 0 0 0 0 0 0 3.4386 2.9815 0.0226 N 0 0 0 0 0 0 4.7678 3.6764 0.0137 C 0 0 1 0 0 0 4.6029 4.6915 0.3760 H 0 0 0 0 0 0 5.7737 2.8474 0.7906 C 0 0 2 0 0 0 6.7360 3.3616 0.7649 H 0 0 0 0 0 0 5.7852 1.6352 -0.1286 C 0 0 1 0 0 0 6.6379 0.9799 0.0506 H 0 0 0 0 0 0 4.5741 0.8668 -0.0265 O 0 0 0 0 0 0 5.8250 2.3163 -1.5222 C 0 0 1 0 0 0 5.2363 1.7423 -2.2404 H 0 0 0 0 0 0 5.2395 3.6130 -1.2944 O 0 0 0 0 0 0 7.2551 2.5129 -2.0598 C 0 0 0 0 0 0 7.2135 2.8267 -3.4378 O 0 0 0 0 0 0 5.4433 2.5664 2.1406 O 0 0 0 0 0 0 -0.5683 4.1973 -0.0751 Br 0 0 0 0 0 0 2.3061 4.7936 -0.0208 H 0 0 0 0 0 0 -0.0288 0.0404 -0.0527 H 0 0 0 0 0 0 7.7826 3.2929 -1.5096 H 0 0 0 0 0 0 7.8279 1.5912 -1.9479 H 0 0 0 0 0 0 8.0903 2.9931 -3.7499 H 0 0 0 0 0 0 5.3768 3.3751 2.6248 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 25 1 0 0 0 19 26 1 0 0 0 20 27 1 0 0 0 M END > ZINC04605493 > 8_R_17_7_10_9 > 10_S_20_8_12_11 > 12_S_14_10_15_13 > 15_S_17_12_18_16 > 41.2625 > 0.000130144 > 1 > 8_R_17_7_10_9 > 10_S_20_8_12_11 > 12_S_14_10_15_13 > 15_S_17_12_18_16 > 8_R_17_7_10_9 > 10_S_20_8_12_11 > 12_S_14_10_15_13 > 15_S_17_12_18_16 > ZINC04605493-875 $$$$ ZINC04605507 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.1922 3.3607 -6.0436 C 0 0 0 0 0 0 0.3723 4.4009 -5.0925 C 0 0 0 0 0 0 0.5537 4.1643 -3.7679 C 0 0 0 0 0 0 1.0665 5.1090 -2.8888 N 0 0 0 0 0 0 1.4254 6.3781 -3.3698 C 0 0 0 0 0 0 1.8916 7.2501 -2.6422 O 0 0 0 0 0 0 1.2399 6.6169 -4.7215 N 0 0 0 0 0 0 1.4937 7.5258 -5.0712 H 0 0 0 0 0 0 0.7301 5.7098 -5.6426 C 0 0 0 0 0 0 0.6168 6.0455 -6.8197 O 0 0 0 0 0 0 1.2586 4.8308 -1.4181 C 0 0 2 0 0 0 0.8448 5.6882 -0.8782 H 0 0 0 0 0 0 2.7238 4.5508 -1.0966 C 0 0 0 0 0 0 2.6172 3.6504 0.0846 C 0 0 0 0 0 0 3.5619 3.4547 0.9142 N 0 0 0 0 0 0 3.1082 2.6213 1.9808 O 0 0 0 0 0 0 1.1897 3.1161 0.0859 C 0 0 1 0 0 0 0.6879 3.4585 0.9922 H 0 0 0 0 0 0 0.5633 3.6786 -1.0674 O 0 0 0 0 0 0 1.1046 1.5840 -0.0643 C 0 0 0 0 0 0 -0.2250 1.1480 0.1619 O 0 0 0 0 0 0 -1.1046 3.7354 -6.5088 H 0 0 0 0 0 0 0.5269 3.1460 -6.8348 H 0 0 0 0 0 0 -0.4294 2.4268 -5.5349 H 0 0 0 0 0 0 0.2825 3.1891 -3.3903 H 0 0 0 0 0 0 3.2051 4.0251 -1.9211 H 0 0 0 0 0 0 3.2570 5.4748 -0.8721 H 0 0 0 0 0 0 3.8549 2.6149 2.5659 H 0 0 0 0 0 0 1.7450 1.0786 0.6584 H 0 0 0 0 0 0 1.4378 1.2740 -1.0556 H 0 0 0 0 0 0 -0.2629 0.2092 0.0600 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC04605507 > 11_S_19_4_13_12 > 17_R_19_20_14_18 > -17.1318 > 0.000118762 > 1 > 11_S_19_4_13_12 > 17_R_19_20_14_18 > 11_S_19_4_13_12 > 17_R_19_20_14_18 > ZINC04605507-876 $$$$ ZINC04613268 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -6.9267 3.0210 0.4040 C 0 0 0 0 0 0 -6.3655 1.7466 0.1383 O 0 0 0 0 0 0 -5.0718 1.5389 0.4168 C 0 0 0 0 0 0 -4.3371 2.3831 0.9265 O 0 0 0 0 0 0 -4.7766 0.2312 0.0721 N 0 0 0 0 0 0 -3.5195 -0.4146 0.0869 C 0 0 0 0 0 0 -3.5623 -1.8211 0.0480 C 0 0 0 0 0 0 -2.3594 -2.5428 0.0515 C 0 0 0 0 0 0 -1.1389 -1.8420 0.0727 C 0 0 0 0 0 0 -1.1746 -0.4270 0.0967 C 0 0 0 0 0 0 -2.3432 0.2441 0.1041 N 0 0 0 0 0 0 0.0849 0.2037 0.1832 N 0 0 0 0 0 0 0.4301 1.4779 -0.2173 C 0 0 0 0 0 0 -0.2313 2.2731 -0.8830 O 0 0 0 0 0 0 1.6845 1.7071 0.1920 O 0 0 0 0 0 0 2.2812 2.9594 -0.0989 C 0 0 0 0 0 0 0.0290 -2.5149 0.0460 N 0 0 0 0 0 0 -6.8574 3.2617 1.4657 H 0 0 0 0 0 0 -6.4103 3.7975 -0.1620 H 0 0 0 0 0 0 -7.9784 3.0325 0.1188 H 0 0 0 0 0 0 -5.5698 -0.2997 -0.2399 H 0 0 0 0 0 0 -4.5007 -2.3536 0.0292 H 0 0 0 0 0 0 -2.3789 -3.6223 0.0293 H 0 0 0 0 0 0 0.8112 -0.3331 0.6235 H 0 0 0 0 0 0 1.7070 3.7743 0.3442 H 0 0 0 0 0 0 3.2921 2.9940 0.3063 H 0 0 0 0 0 0 2.3384 3.1211 -1.1762 H 0 0 0 0 0 0 0.7986 -2.0481 -0.4132 H 0 0 0 0 0 0 -0.0068 -3.5052 -0.1498 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC04613268 > -63.2583 > 5.55719e-05 > 1 > ZINC04613268-877 $$$$ ZINC04623875 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 8.6533 -2.4787 -0.4893 C 0 0 0 0 0 0 7.5066 -1.5873 -0.3902 N 0 0 0 0 0 0 6.2050 -1.9203 -0.3297 C 0 0 0 0 0 0 5.7589 -3.0693 -0.3257 O 0 0 0 0 0 0 5.4189 -0.6554 -0.2743 C 0 0 0 0 0 0 4.1258 -0.6392 -0.2463 N 0 0 0 0 0 0 3.4655 0.5119 -0.2788 N 0 0 0 0 0 0 2.0757 0.6253 -0.1661 C 0 0 0 0 0 0 1.3367 1.7898 -0.2358 C 0 0 0 0 0 0 0.0201 1.3948 -0.0413 N 0 0 0 0 0 0 -0.7841 1.9938 0.0293 H 0 0 0 0 0 0 0.0185 0.0684 0.1136 C 0 0 0 0 0 0 1.2287 -0.4647 0.0453 N 0 0 0 0 0 0 1.6971 3.2080 -0.4351 C 0 0 0 0 0 0 2.8583 3.5857 -0.3324 O 0 0 0 0 0 0 0.7331 4.0564 -0.7795 N 0 0 0 0 0 0 6.4489 0.3838 -0.2746 C 0 0 0 0 0 0 6.2587 1.7090 -0.1082 C 0 0 0 0 0 0 7.6787 -0.2166 -0.3769 N 0 0 0 0 0 0 8.4260 -3.3193 -1.1471 H 0 0 0 0 0 0 9.5272 -1.9653 -0.8907 H 0 0 0 0 0 0 8.9043 -2.8804 0.4928 H 0 0 0 0 0 0 3.9597 1.3870 -0.4047 H 0 0 0 0 0 0 -0.8738 -0.5148 0.2908 H 0 0 0 0 0 0 -0.1986 3.7431 -0.9785 H 0 0 0 0 0 0 1.0055 5.0153 -0.9309 H 0 0 0 0 0 0 5.2971 2.1765 0.0289 H 0 0 0 0 0 0 7.1058 2.3792 -0.0944 H 0 0 0 0 0 0 8.4661 0.1642 0.1305 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC04623875 > 42.3041 > 0.000106909 > 1 > ZINC04623875-878 $$$$ ZINC04626004 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.4488 0.5657 -0.2495 C 0 0 0 0 0 0 -1.2930 1.5449 -0.1507 C 0 0 0 0 0 0 0.0275 1.0547 -0.0848 C 0 0 0 0 0 0 1.1149 1.9430 0.0093 C 0 0 0 0 0 0 0.8970 3.3348 0.0434 C 0 0 0 0 0 0 -0.4244 3.8257 -0.0292 C 0 0 0 0 0 0 -1.5199 2.9411 -0.1233 C 0 0 0 0 0 0 -2.9274 3.5065 -0.1933 C 0 0 0 0 0 0 1.9606 4.1585 0.1195 N 0 0 0 0 0 0 2.1646 5.4273 0.6500 C 0 0 0 0 0 0 3.3741 5.9862 0.6154 N 0 0 0 0 0 0 4.2242 5.6101 0.2252 H 0 0 0 0 0 0 3.3125 7.2054 1.1946 N 0 0 0 0 0 0 2.0287 7.2834 1.5443 C 0 0 0 0 0 0 1.2589 6.2032 1.2297 N 0 0 0 0 0 0 1.4670 8.3852 2.1923 N 0 0 0 0 0 0 1.9740 9.5899 2.6238 C 0 0 0 0 0 0 1.2491 10.4777 3.2122 N 0 0 0 0 0 0 -0.1004 10.0026 3.3245 O 0 0 0 0 0 0 -3.1188 0.6799 0.6028 H 0 0 0 0 0 0 -3.0171 0.7370 -1.1638 H 0 0 0 0 0 0 -2.0976 -0.4663 -0.2625 H 0 0 0 0 0 0 0.2154 -0.0087 -0.1042 H 0 0 0 0 0 0 2.1145 1.5383 0.0621 H 0 0 0 0 0 0 -0.6054 4.8903 -0.0161 H 0 0 0 0 0 0 -3.4132 3.2089 -1.1226 H 0 0 0 0 0 0 -3.5255 3.1465 0.6439 H 0 0 0 0 0 0 -2.9211 4.5962 -0.1535 H 0 0 0 0 0 0 2.8068 3.6994 -0.1714 H 0 0 0 0 0 0 0.4829 8.2758 2.3860 H 0 0 0 0 0 0 3.0381 9.7413 2.4317 H 0 0 0 0 0 0 -0.5232 10.7256 3.7675 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 M END > ZINC04626004 > -53.1669 > 0.000122511 > 1 > ZINC04626004-879 $$$$ ZINC04627693 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 -0.0479 0.0564 0.7923 C 0 0 0 0 0 0 -0.1038 1.2098 0.1087 C 0 0 0 0 0 0 -1.3300 2.1084 0.1940 C 0 0 0 0 0 0 -1.2006 3.3609 -0.6475 C 0 0 0 0 0 0 -0.1322 3.6759 -1.4003 C 0 0 0 0 0 0 1.0131 2.7850 -1.4481 C 0 0 0 0 0 0 2.0962 2.9711 -2.1289 N 0 0 0 0 0 0 2.3311 4.0864 -2.9407 C 0 0 0 0 0 0 1.4360 5.0955 -3.0967 C 0 0 0 0 0 0 1.7288 6.2449 -3.9599 C 0 0 0 0 0 0 0.9877 7.2064 -4.1669 O 0 0 0 0 0 0 2.9391 6.1860 -4.5558 N 0 0 0 0 0 0 3.8395 5.1343 -4.3762 C 0 0 0 0 0 0 3.5609 4.1308 -3.6106 N 0 0 0 0 0 0 3.1649 6.9617 -5.1530 H 0 0 0 0 0 0 5.0169 5.2708 -5.0756 N 0 0 0 0 0 0 -0.1517 5.1851 -2.3227 S 0 0 0 0 0 0 0.9530 1.6195 -0.6965 N 0 0 0 0 0 0 0.8119 -0.5958 0.7461 H 0 0 0 0 0 0 -0.8723 -0.2573 1.4168 H 0 0 0 0 0 0 -2.2091 1.5528 -0.1346 H 0 0 0 0 0 0 -1.4949 2.3976 1.2326 H 0 0 0 0 0 0 -2.0444 4.0341 -0.6227 H 0 0 0 0 0 0 5.2677 6.0366 -5.6799 H 0 0 0 0 0 0 5.7362 4.5643 -5.0148 H 0 0 0 0 0 0 1.7555 1.0122 -0.7404 H 0 0 0 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 17 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 15 1 0 0 0 12 13 1 0 0 0 13 16 1 0 0 0 13 14 2 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 18 26 1 0 0 0 M END > ZINC04627693 > -22.5079 > 8.93125e-05 > 1 > ZINC04627693-880 $$$$ ZINC04627693 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 -0.0395 0.0438 0.7528 C 0 0 0 0 0 0 -0.0923 1.2077 0.0870 C 0 0 0 0 0 0 -1.3182 2.1044 0.1839 C 0 0 0 0 0 0 -1.1873 3.3695 -0.6368 C 0 0 0 0 0 0 -0.1183 3.6981 -1.3825 C 0 0 0 0 0 0 1.0305 2.8064 -1.4427 C 0 0 0 0 0 0 2.1169 3.0053 -2.1201 N 0 0 0 0 0 0 2.3167 4.1480 -2.9034 C 0 0 0 0 0 0 1.4367 5.1566 -3.0511 C 0 0 0 0 0 0 1.7670 6.3083 -3.9068 C 0 0 0 0 0 0 1.0015 7.2563 -4.0774 O 0 0 0 0 0 0 3.0263 6.2767 -4.5360 N 0 0 0 0 0 0 3.8231 5.2735 -4.3486 C 0 0 0 0 0 0 3.5352 4.1772 -3.5477 N 0 0 0 0 0 0 4.1441 3.3919 -3.3934 H 0 0 0 0 0 0 5.0467 5.2553 -4.9675 N 0 0 0 0 0 0 -0.1495 5.2285 -2.2777 S 0 0 0 0 0 0 0.9677 1.6284 -0.7090 N 0 0 0 0 0 0 0.8186 -0.6102 0.7007 H 0 0 0 0 0 0 -0.8668 -0.2776 1.3699 H 0 0 0 0 0 0 -2.1970 1.5545 -0.1552 H 0 0 0 0 0 0 -1.4860 2.3772 1.2265 H 0 0 0 0 0 0 -2.0320 4.0417 -0.6024 H 0 0 0 0 0 0 5.3130 6.0261 -5.5635 H 0 0 0 0 0 0 5.7503 4.5394 -4.9032 H 0 0 0 0 0 0 1.7615 1.0108 -0.7497 H 0 0 0 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 17 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 13 2 0 0 0 13 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 18 26 1 0 0 0 M END > ZINC04627693 > -25.5724 > 0.00017413 > 1 > ZINC04627693-881 $$$$ ZINC04627693 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 -0.4411 -0.3825 -0.0883 C 0 0 0 0 0 0 -0.4310 0.8486 -0.6222 C 0 0 0 0 0 0 -1.6462 1.7563 -0.5094 C 0 0 0 0 0 0 -1.4359 3.1006 -1.1712 C 0 0 0 0 0 0 -0.3119 3.4842 -1.8002 C 0 0 0 0 0 0 0.8239 2.5840 -1.8855 C 0 0 0 0 0 0 1.9615 2.8148 -2.4554 N 0 0 0 0 0 0 2.2502 4.0339 -3.0940 C 0 0 0 0 0 0 1.3610 5.1293 -3.1951 C 0 0 0 0 0 0 1.8354 6.2622 -3.8773 C 0 0 0 0 0 0 1.0287 7.3514 -4.0153 O 0 0 0 0 0 0 3.0667 6.3086 -4.4074 N 0 0 0 0 0 0 3.8076 5.2311 -4.2437 C 0 0 0 0 0 0 3.4814 4.1072 -3.6357 N 0 0 0 0 0 0 0.2037 7.1789 -3.5893 H 0 0 0 0 0 0 5.0546 5.2786 -4.7732 N 0 0 0 0 0 0 -0.2632 5.0964 -2.5102 S 0 0 0 0 0 0 0.6871 1.3314 -1.2928 N 0 0 0 0 0 0 0.4096 -1.0449 -0.1554 H 0 0 0 0 0 0 -1.3133 -0.7524 0.4321 H 0 0 0 0 0 0 -2.5070 1.2683 -0.9683 H 0 0 0 0 0 0 -1.8833 1.9152 0.5433 H 0 0 0 0 0 0 -2.2705 3.7840 -1.1182 H 0 0 0 0 0 0 5.2348 6.0132 -5.4365 H 0 0 0 0 0 0 5.5354 4.4007 -4.8724 H 0 0 0 0 0 0 1.4753 0.7050 -1.3486 H 0 0 0 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 17 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 16 1 0 0 0 13 14 2 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 18 26 1 0 0 0 M END > ZINC04627693 > -114.66 > 0.000135301 > 1 > ZINC04627693-882 $$$$ ZINC04627821 3D Structure written by MMmdl. 23 24 0 0 1 0 999 V2000 -3.2217 -0.1144 -0.2185 C 0 0 0 0 0 0 -2.7096 1.2857 -0.0619 C 0 0 0 0 0 0 -1.4057 1.6847 0.1422 C 0 0 0 0 0 0 -1.2879 3.4257 0.3023 S 0 0 0 0 0 0 -3.0185 3.5254 0.0471 C 0 0 0 0 0 0 -3.6140 2.3522 -0.1276 N 0 0 0 0 0 0 -3.6894 4.7264 0.0295 N 0 0 0 0 0 0 -0.1633 0.8946 0.2916 C 0 0 0 0 0 0 -0.2365 -0.2723 0.6713 O 0 0 0 0 0 0 0.9694 1.5170 -0.0755 N 0 0 0 0 0 0 2.3030 1.0673 -0.0409 C 0 0 0 0 0 0 2.7191 -0.1477 0.4280 N 0 0 0 0 0 0 4.0244 -0.0285 0.2307 C 0 0 0 0 0 0 4.3701 1.1441 -0.3009 N 0 0 0 0 0 0 5.3000 1.4611 -0.5381 H 0 0 0 0 0 0 3.2542 1.8867 -0.4873 N 0 0 0 0 0 0 -3.0966 -0.6811 0.7044 H 0 0 0 0 0 0 -4.2811 -0.1317 -0.4756 H 0 0 0 0 0 0 -2.6831 -0.6451 -1.0036 H 0 0 0 0 0 0 -3.2499 5.5435 0.4232 H 0 0 0 0 0 0 -4.6963 4.6944 0.0781 H 0 0 0 0 0 0 0.8599 2.4555 -0.4156 H 0 0 0 0 0 0 4.7331 -0.8062 0.4786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 20 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 M END > ZINC04627821 > -30.952 > 4.95211e-05 > 1 > ZINC04627821-883 $$$$ ZINC04628403 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 0.2502 2.7897 -7.0877 C 0 0 0 0 0 0 0.1331 3.8033 -6.1655 C 0 0 0 0 0 0 0.7462 3.4192 -4.9723 N 0 0 0 0 0 0 1.2082 2.1929 -5.1933 C 0 0 0 0 0 0 0.9450 1.7825 -6.4365 N 0 0 0 0 0 0 1.2112 0.8850 -6.8136 H 0 0 0 0 0 0 2.1030 1.1949 -4.0577 S 0 0 0 0 0 0 1.2496 1.6556 -2.5174 C 0 0 2 0 0 0 1.1114 2.7375 -2.5167 H 0 0 0 0 0 0 2.1251 1.3010 -1.2909 C 0 0 1 0 0 0 3.0592 1.8627 -1.3404 H 0 0 0 0 0 0 1.3873 1.6631 0.0106 C 0 0 1 0 0 0 1.2572 2.7464 0.0458 H 0 0 0 0 0 0 0.0112 0.9980 0.0378 C 0 0 2 0 0 0 0.1219 -0.0884 0.0537 H 0 0 0 0 0 0 -0.7661 1.4168 -1.2228 C 0 0 0 0 0 0 -0.0350 1.0375 -2.3850 O 0 0 0 0 0 0 -0.6549 1.4125 1.2194 O 0 0 0 0 0 0 2.0893 1.2861 1.1768 O 0 0 0 0 0 0 2.4489 -0.0798 -1.3587 O 0 0 0 0 0 0 -0.0899 2.7118 -8.1105 H 0 0 0 0 0 0 -0.3384 4.7709 -6.2653 H 0 0 0 0 0 0 -1.7394 0.9265 -1.2488 H 0 0 0 0 0 0 -0.9498 2.4926 -1.2359 H 0 0 0 0 0 0 -1.4667 0.9309 1.2843 H 0 0 0 0 0 0 1.4248 1.2601 1.8540 H 0 0 0 0 0 0 2.6686 -0.2643 -2.2606 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 24 1 0 0 0 18 25 1 0 0 0 19 26 1 0 0 0 20 27 1 0 0 0 M END > ZINC04628403 > 8_R_7_17_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_18_12_16_15 > 15.7549 > 0.000116856 > 1 > 8_R_7_17_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_18_12_16_15 > 8_R_7_17_10_9 > 10_R_20_8_12_11 > 12_R_19_10_14_13 > 14_S_18_12_16_15 > ZINC04628403-884 $$$$ ZINC04628404 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.5794 -0.3950 -0.0872 C 0 0 0 0 0 0 -0.1069 0.0389 -0.1100 C 0 0 1 0 0 0 0.3588 -0.3200 0.8099 H 0 0 0 0 0 0 0.6914 -0.5184 -1.3146 C 0 0 2 0 0 0 0.7422 -1.6065 -1.2524 H 0 0 0 0 0 0 2.1176 0.0579 -1.2999 C 0 0 2 0 0 0 2.6348 -0.3087 -0.4113 H 0 0 0 0 0 0 2.0628 1.5860 -1.2458 C 0 0 1 0 0 0 1.5849 1.9782 -2.1459 H 0 0 0 0 0 0 1.2534 2.0229 -0.0063 C 0 0 2 0 0 0 1.7434 1.6245 0.8835 H 0 0 0 0 0 0 -0.0584 1.4665 -0.0999 O 0 0 0 0 0 0 1.2503 3.8364 0.1221 S 0 0 0 0 0 0 0.7055 3.9986 1.7836 C 0 0 0 0 0 0 -0.1153 4.9809 2.1633 N 0 0 0 0 0 0 -0.4997 5.6789 1.5440 H 0 0 0 0 0 0 -0.3410 4.8553 3.5251 C 0 0 0 0 0 0 0.3956 3.7611 3.9146 C 0 0 0 0 0 0 1.0583 3.2289 2.8079 N 0 0 0 0 0 0 3.3957 2.0710 -1.1875 O 0 0 0 0 0 0 2.8843 -0.3286 -2.4217 O 0 0 0 0 0 0 0.0109 -0.1814 -2.5129 O 0 0 0 0 0 0 -2.1353 0.0190 -0.9285 H 0 0 0 0 0 0 -1.6725 -1.4808 -0.1161 H 0 0 0 0 0 0 -2.0654 -0.0452 0.8237 H 0 0 0 0 0 0 -0.9776 5.5245 4.0863 H 0 0 0 0 0 0 0.5017 3.3189 4.8952 H 0 0 0 0 0 0 3.3386 2.9991 -1.0021 H 0 0 0 0 0 0 3.5505 0.3450 -2.4914 H 0 0 0 0 0 0 -0.8709 -0.5113 -2.4557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 20 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 M END > ZINC04628404 > 2_S_12_4_1_3 > 4_R_22_6_2_5 > 6_R_21_8_4_7 > 8_S_20_10_6_9 > 10_R_13_12_8_11 > 13.4187 > 0.000147912 > 1 > 2_S_12_4_1_3 > 4_R_22_6_2_5 > 6_R_21_8_4_7 > 8_S_20_10_6_9 > 10_R_13_12_8_11 > 2_S_12_4_1_3 > 4_R_22_6_2_5 > 6_R_21_8_4_7 > 8_S_20_10_6_9 > 10_R_13_12_8_11 > ZINC04628404-885 $$$$ ZINC04628484 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -3.9168 5.0371 0.0498 C 0 0 0 0 0 0 -2.5861 4.9833 0.0181 N 0 0 0 0 0 0 -2.3529 3.6195 -0.0031 C 0 0 0 0 0 0 -3.5161 2.8994 0.0095 C 0 0 0 0 0 0 -4.5521 3.8474 0.0196 N 0 0 0 0 0 0 -5.9997 3.6900 0.0119 C 0 0 0 0 0 0 -6.5734 3.5333 1.4299 C 0 0 2 0 0 0 -6.0272 2.7621 1.9761 H 0 0 0 0 0 0 -8.0709 3.1981 1.4497 C 0 0 0 0 0 0 -8.5357 3.3167 2.7869 O 0 0 0 0 0 0 -6.4615 4.7470 2.1365 O 0 0 0 0 0 0 -3.5236 1.4555 0.0151 C 0 0 0 0 0 0 -4.8536 0.4525 0.0615 S 0 0 0 0 0 0 -2.2664 0.9306 -0.0095 N 0 0 0 0 0 0 -2.2124 -0.0727 -0.0037 H 0 0 0 0 0 0 -1.0913 1.7109 -0.0289 C 0 0 0 0 0 0 -1.0926 3.0097 -0.0274 N 0 0 0 0 0 0 0.0663 0.9651 -0.0501 N 0 0 0 0 0 0 -4.4505 5.9761 0.0861 H 0 0 0 0 0 0 -6.4391 4.5651 -0.4691 H 0 0 0 0 0 0 -6.2696 2.8502 -0.6246 H 0 0 0 0 0 0 -8.6330 3.8810 0.8101 H 0 0 0 0 0 0 -8.2401 2.1857 1.0783 H 0 0 0 0 0 0 -9.4426 3.0467 2.8183 H 0 0 0 0 0 0 -7.0924 4.6437 2.8451 H 0 0 0 0 0 0 0.1385 -0.0390 -0.0452 H 0 0 0 0 0 0 0.9645 1.4275 -0.0602 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 17 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 11 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 23 1 0 0 0 10 24 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 M END > ZINC04628484 > 7_R_11_9_6_8 > -28.1755 > 7.26781e-05 > 1 > 7_R_11_9_6_8 > 7_R_11_9_6_8 > ZINC04628484-886 $$$$ ZINC04633160 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 4.3880 7.7438 -0.1361 C 0 0 0 0 0 0 4.2810 6.2091 -0.0017 C 0 0 0 0 0 0 2.8517 5.6043 0.1286 C 0 0 1 0 0 0 2.1420 6.1627 1.3891 C 0 0 0 0 0 0 2.6170 5.9356 2.5024 O 0 0 0 0 0 0 1.0307 6.8997 1.2757 N 0 0 0 0 0 0 0.3933 7.1896 0.1329 C 0 0 0 0 0 0 -0.6242 7.8723 0.1325 O 0 0 0 0 0 0 0.9034 6.7084 -1.0093 N 0 0 0 0 0 0 2.0021 5.9526 -1.1208 C 0 0 0 0 0 0 2.3535 5.5398 -2.2266 O 0 0 0 0 0 0 3.0416 3.7936 0.2696 S 0 0 0 0 0 0 1.4543 3.0278 0.4225 C 0 0 0 0 0 0 1.3302 1.6437 0.5459 C 0 0 0 0 0 0 0.0215 1.1125 0.6635 C 0 0 0 0 0 0 0.0636 -0.2699 0.7774 N 0 0 0 0 0 0 1.3699 -0.5216 0.7258 C 0 0 0 0 0 0 2.1758 0.5454 0.5911 N 0 0 0 0 0 0 3.1840 0.5225 0.5369 H 0 0 0 0 0 0 -1.0750 1.8656 0.6612 N 0 0 0 0 0 0 -0.8249 3.1709 0.5374 C 0 0 0 0 0 0 0.3518 3.7928 0.4195 N 0 0 0 0 0 0 5.4328 8.0450 -0.2195 H 0 0 0 0 0 0 3.8768 8.1127 -1.0259 H 0 0 0 0 0 0 3.9747 8.2598 0.7312 H 0 0 0 0 0 0 4.8723 5.9019 0.8624 H 0 0 0 0 0 0 4.7762 5.7575 -0.8628 H 0 0 0 0 0 0 0.6236 7.2462 2.1287 H 0 0 0 0 0 0 0.4014 6.9125 -1.8577 H 0 0 0 0 0 0 1.7518 -1.5323 0.7895 H 0 0 0 0 0 0 -1.6944 3.8125 0.5319 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 M END > ZINC04633160 > -152.191 > 0.000164823 > 1 > 3_ANR_2_4_10_12 > 3_ANR_2_4_10_12 > ZINC04633160-887 $$$$ ZINC04633174 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.9725 4.2133 -0.1895 C 0 0 0 0 0 0 3.6589 3.4542 -0.1292 C 0 0 0 0 0 0 2.4489 4.1267 0.1683 C 0 0 0 0 0 0 1.2089 3.4150 0.2296 C 0 0 0 0 0 0 1.2038 2.0062 -0.0151 C 0 0 0 0 0 0 2.4314 1.3716 -0.3249 C 0 0 0 0 0 0 3.6264 2.0715 -0.3732 C 0 0 0 0 0 0 4.7062 1.2882 -0.6908 O 0 0 0 0 0 0 4.3051 -0.0493 -0.8217 C 0 0 1 0 0 0 2.7666 0.0003 -0.7084 C 0 0 0 0 0 0 2.0156 -0.9239 -1.0169 O 0 0 0 0 0 0 4.8180 -0.5704 -2.1701 C 0 0 0 0 0 0 4.8377 -0.8336 0.2209 O 0 0 0 0 0 0 -0.0614 1.2403 0.1384 C 0 0 0 0 0 0 -0.1468 0.1013 0.5849 O 0 0 0 0 0 0 -1.3210 1.9943 -0.2719 C 0 0 0 0 0 0 -1.3841 3.3800 0.3523 C 0 0 0 0 0 0 -0.0767 4.1356 0.5500 C 0 0 0 0 0 0 -0.1087 5.3024 0.9523 O 0 0 0 0 0 0 -2.5184 3.8596 0.6487 N 0 0 0 0 0 0 2.5236 5.4752 0.3938 O 0 0 0 0 0 0 4.9219 4.9895 -0.9530 H 0 0 0 0 0 0 5.1724 4.6913 0.7696 H 0 0 0 0 0 0 5.8115 3.5588 -0.4241 H 0 0 0 0 0 0 4.3827 0.0130 -2.9823 H 0 0 0 0 0 0 5.9032 -0.4865 -2.2218 H 0 0 0 0 0 0 4.5308 -1.6149 -2.2996 H 0 0 0 0 0 0 5.7774 -0.7914 0.1555 H 0 0 0 0 0 0 -2.1954 1.4172 0.0290 H 0 0 0 0 0 0 -2.4232 4.7912 1.0384 H 0 0 0 0 0 0 -1.3453 2.0845 -1.3572 H 0 0 0 0 0 0 1.6980 5.8548 0.6815 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 29 1 0 0 0 16 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 20 2 0 0 0 18 19 2 0 0 0 20 30 1 0 0 0 21 32 1 0 0 0 M END > ZINC04633174 > 9_R_8_13_10_12 > 41.3295 > 4.88836e-05 > 1 > 9_R_8_13_10_12 > 9_R_8_13_10_12 > ZINC04633174-888 $$$$ ZINC04633512 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 0.1969 6.2302 -4.6807 C 0 0 0 0 0 0 0.3899 6.2782 -3.4165 N 0 0 0 0 0 0 1.0017 5.1253 -2.9504 N 0 0 0 0 0 0 1.2964 4.1118 -3.9416 C 0 0 0 0 0 0 1.8635 2.9944 -3.6285 N 0 0 0 0 0 0 2.0418 2.2010 -4.6730 C 0 0 0 0 0 0 2.2089 1.4912 -5.5725 N 0 0 0 0 0 0 0.7285 4.7703 -5.5323 S 0 0 0 0 0 0 1.2276 5.0099 -1.4692 C 0 0 2 0 0 0 0.8401 5.9379 -1.0459 H 0 0 0 0 0 0 2.7073 4.7708 -1.1168 C 0 0 2 0 0 0 3.3342 4.7714 -2.0099 H 0 0 0 0 0 0 2.6817 3.3961 -0.4496 C 0 0 2 0 0 0 2.9377 2.6241 -1.1766 H 0 0 0 0 0 0 1.2210 3.2421 -0.0007 C 0 0 1 0 0 0 1.0688 3.7559 0.9507 H 0 0 0 0 0 0 0.4901 3.9219 -1.0105 O 0 0 0 0 0 0 0.7531 1.7801 0.0704 C 0 0 0 0 0 0 -0.4252 1.6779 0.8490 O 0 0 0 0 0 0 3.5849 3.3593 0.6472 O 0 0 0 0 0 0 3.2070 5.7358 -0.2021 O 0 0 0 0 0 0 -0.2675 7.0117 -5.2820 H 0 0 0 0 0 0 1.5221 1.1678 0.5436 H 0 0 0 0 0 0 0.5904 1.3789 -0.9311 H 0 0 0 0 0 0 -0.7663 0.8001 0.7711 H 0 0 0 0 0 0 3.2816 4.0221 1.2549 H 0 0 0 0 0 0 4.0830 5.4498 0.0221 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 3 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 24 1 0 0 0 19 25 1 0 0 0 20 26 1 0 0 0 21 27 1 0 0 0 M END > ZINC04633512 > 9_S_17_3_11_10 > 11_S_21_9_13_12 > 13_S_20_11_15_14 > 15_S_17_13_18_16 > 38.5246 > 5.43926e-05 > 1 > 9_S_17_3_11_10 > 11_S_21_9_13_12 > 13_S_20_11_15_14 > 15_S_17_13_18_16 > 9_S_17_3_11_10 > 11_S_21_9_13_12 > 13_S_20_11_15_14 > 15_S_17_13_18_16 > ZINC04633512-889 $$$$ ZINC04633743 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.7676 3.5228 -1.4457 C 0 0 0 0 0 0 1.0504 4.7250 -1.9427 N 0 0 0 0 0 0 2.1348 5.1582 -1.1659 C 0 0 0 0 0 0 2.4269 4.1804 -0.2375 C 0 0 0 0 0 0 1.5435 3.1290 -0.4232 N 0 0 0 0 0 0 1.4847 1.8375 0.3279 C 0 0 2 0 0 0 1.9164 2.0588 1.3046 H 0 0 0 0 0 0 2.2129 0.7037 -0.4206 C 0 0 1 0 0 0 2.8607 0.1813 0.2853 H 0 0 0 0 0 0 1.0646 -0.1835 -0.8865 C 0 0 1 0 0 0 1.3442 -1.2383 -0.9101 H 0 0 0 0 0 0 -0.0562 0.1005 0.1225 C 0 0 2 0 0 0 -1.0368 -0.0564 -0.3301 H 0 0 0 0 0 0 0.1396 1.4753 0.4450 O 0 0 0 0 0 0 0.0586 -0.7385 1.4143 C 0 0 0 0 0 0 -1.1820 -0.7491 2.0916 O 0 0 0 0 0 0 0.6630 0.2068 -2.2006 O 0 0 0 0 0 0 2.9277 1.0974 -1.5719 O 0 0 0 0 0 0 3.7933 4.1781 1.0977 Br 0 0 0 0 0 0 2.7714 6.4290 -1.3713 N 0 3 0 0 0 0 2.3740 7.1233 -2.3025 O 0 0 0 0 0 0 3.6699 6.7612 -0.6067 O 0 5 0 0 0 0 -0.0285 2.9052 -1.8358 H 0 0 0 0 0 0 0.3087 -1.7731 1.1759 H 0 0 0 0 0 0 0.8446 -0.3596 2.0689 H 0 0 0 0 0 0 -1.0664 -1.1220 2.9531 H 0 0 0 0 0 0 -0.1608 -0.2178 -2.3993 H 0 0 0 0 0 0 2.3003 0.9258 -2.2762 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC04633743 > 6_S_14_5_8_7 > 8_R_18_6_10_9 > 10_R_17_8_12_11 > 12_R_14_10_15_13 > 60.8392 > 9.64389e-05 > 1 > 6_S_14_5_8_7 > 8_R_18_6_10_9 > 10_R_17_8_12_11 > 12_R_14_10_15_13 > 6_S_14_5_8_7 > 8_R_18_6_10_9 > 10_R_17_8_12_11 > 12_R_14_10_15_13 > ZINC04633743-890 $$$$